material_id
stringlengths 4
9
| formula
stringlengths 1
11
| nsites
int64 2
152
| space_group
int64 4
229
| volume
float64 15.9
2.4k
| structure
stringlengths 226
6.19k
| cif
stringlengths 1.55k
9.72k
| poscar
stringlengths 156
4.68k
| elastic_anisotropy
float64 0
397
| G_Reuss
float64 1.87
521
| G_VRH
float64 2.72
523
| G_Voigt
float64 3.57
525
| K_Reuss
float64 4.71
436
| K_VRH
float64 6.48
436
| K_Voigt
float64 6.48
436
| poisson_ratio
float64 0.04
0.47
| compliance_tensor
stringlengths 450
606
| elastic_tensor
stringlengths 306
606
| elastic_tensor_original
stringlengths 306
606
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-12564
|
LiSbAu
| 12
| 216
| 267.710852
|
Full Formula (Li4 Sb4 Au4)
Reduced Formula: LiSbAu
abc : 6.444986 6.444986 6.444986
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Li 0 0 0
1 Li 0 0.5 0.5
2 Li 0.5 0 0.5
3 Li 0.5 0.5 0
4 Sb 0.75 0.25 0.25
5 Sb 0.75 0.75 0.75
6 Sb 0.25 0.25 0.75
7 Sb 0.25 0.75 0.25
8 Au 0.5 0 0
9 Au 0.5 0.5 0.5
10 Au 0 0 0.5
11 Au 0 0.5 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_LiSbAu
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.4449862
_cell_length_b 6.4449862
_cell_length_c 6.4449862
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 216
_chemical_formula_structural LiSbAu
_chemical_formula_sum 'Li4 Sb4 Au4'
_cell_volume 267.710851454
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.000000 0 . 1
Li Li2 1 0.000000 0.500000 0.500000 0 . 1
Li Li3 1 0.500000 0.000000 0.500000 0 . 1
Li Li4 1 0.500000 0.500000 0.000000 0 . 1
Sb Sb5 1 0.750000 0.250000 0.250000 0 . 1
Sb Sb6 1 0.750000 0.750000 0.750000 0 . 1
Sb Sb7 1 0.250000 0.250000 0.750000 0 . 1
Sb Sb8 1 0.250000 0.750000 0.250000 0 . 1
Au Au9 1 0.500000 0.000000 0.000000 0 . 1
Au Au10 1 0.500000 0.500000 0.500000 0 . 1
Au Au11 1 0.000000 0.000000 0.500000 0 . 1
Au Au12 1 0.000000 0.500000 0.000000 0 . 1
|
Li4 Sb4 Au4
1.0
6.444986 0.000000 0.000000
0.000000 6.444986 0.000000
0.000000 0.000000 6.444986
Li Sb Au
4 4 4
direct
0.000000 0.000000 0.000000 Li
0.000000 0.500000 0.500000 Li
0.500000 0.000000 0.500000 Li
0.500000 0.500000 0.000000 Li
0.750000 0.250000 0.250000 Sb
0.750000 0.750000 0.750000 Sb
0.250000 0.250000 0.750000 Sb
0.250000 0.750000 0.250000 Sb
0.500000 0.000000 0.000000 Au
0.500000 0.500000 0.500000 Au
0.000000 0.000000 0.500000 Au
0.000000 0.500000 0.000000 Au
| 0.54034
| 6.546984
| 6.900744
| 7.254503
| 55.447121
| 55.447121
| 55.447121
| 0.440251
|
[[ 0.07367232 -0.03382995 -0.03383062 0. 0. 0. ]
[-0.03382995 0.07367227 -0.03383065 0. 0. 0. ]
[-0.03383062 -0.03383065 0.07367306 0. 0. 0. ]
[ 0. 0. 0. 0.1112327 0. 0. ]
[ 0. 0. 0. 0. 0.1112328 0. ]
[ 0. 0. 0. 0. 0. 0.11123308]]
|
[[61.64850541 52.34641872 52.34641509 0. 0. 0. ]
[52.34641872 61.64859414 52.34645924 0. 0. 0. ]
[52.34641509 52.34645924 61.64840196 0. 0. 0. ]
[ 0. 0. 0. 8.99016228 0. 0. ]
[ 0. 0. 0. 0. 8.99015377 0. ]
[ 0. 0. 0. 0. 0. 8.99013168]]
|
[[61.64850541 52.34641872 52.34641509 0. 0. 0. ]
[52.34641872 61.64859414 52.34645924 0. 0. 0. ]
[52.34641509 52.34645924 61.64840196 0. 0. 0. ]
[ 0. 0. 0. 8.99016228 0. 0. ]
[ 0. 0. 0. 0. 8.99015377 0. ]
[ 0. 0. 0. 0. 0. 8.99013168]]
|
mp-12565
|
MnAu4
| 10
| 87
| 174.905886
|
Full Formula (Mn2 Au8)
Reduced Formula: MnAu4
abc : 6.583918 6.583918 4.034927
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- -------- -------- ---
0 Mn 0 0 0
1 Mn 0.5 0.5 0.5
2 Au 0.705156 0.101393 0.5
3 Au 0.101393 0.294844 0.5
4 Au 0.898607 0.705156 0.5
5 Au 0.294844 0.898607 0.5
6 Au 0.205156 0.601393 0
7 Au 0.601393 0.794844 0
8 Au 0.398607 0.205156 0
9 Au 0.794844 0.398607 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MnAu4
_symmetry_space_group_name_H-M I4/m
_cell_length_a 6.58391761
_cell_length_b 6.58391761
_cell_length_c 4.03492669
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 87
_chemical_formula_structural MnAu4
_chemical_formula_sum 'Mn2 Au8'
_cell_volume 174.90588553
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mn Mn1 1 0.000000 0.000000 0.000000 0 . 1
Mn Mn2 1 0.500000 0.500000 0.500000 0 . 1
Au Au3 1 0.705156 0.101393 0.500000 0 . 1
Au Au4 1 0.101393 0.294844 0.500000 0 . 1
Au Au5 1 0.898607 0.705156 0.500000 0 . 1
Au Au6 1 0.294844 0.898607 0.500000 0 . 1
Au Au7 1 0.205156 0.601393 0.000000 0 . 1
Au Au8 1 0.601393 0.794844 0.000000 0 . 1
Au Au9 1 0.398607 0.205156 0.000000 0 . 1
Au Au10 1 0.794844 0.398607 0.000000 0 . 1
|
Mn2 Au8
1.0
6.583918 -0.000000 0.000000
0.000000 6.583918 0.000000
0.000000 0.000000 4.034927
Mn Au
2 8
direct
0.000000 0.000000 0.000000 Mn
0.500000 0.500000 0.500000 Mn
0.705156 0.101393 0.500000 Au
0.101393 0.294844 0.500000 Au
0.898607 0.705156 0.500000 Au
0.294844 0.898607 0.500000 Au
0.205156 0.601393 0.000000 Au
0.601393 0.794844 0.000000 Au
0.398607 0.205156 0.000000 Au
0.794844 0.398607 0.000000 Au
| 1.068451
| 27.941129
| 30.926443
| 33.911757
| 128.544694
| 128.546024
| 128.547353
| 0.388638
|
[[ 1.51311688e-02 -2.38421947e-03 -1.01173047e-02 6.74143711e-05
7.34022954e-05 -2.75227778e-03]
[-2.38421947e-03 1.53189563e-02 -1.03197833e-02 -7.39233923e-05
-6.77398800e-05 2.92668867e-03]
[-1.01173047e-02 -1.03197833e-02 2.29718852e-02 8.87133827e-06
-7.92325280e-06 -1.73887981e-04]
[ 6.74143711e-05 -7.39233923e-05 8.87133827e-06 2.06502256e-02
6.79774262e-07 6.42946245e-05]
[ 7.34022954e-05 -6.77398800e-05 -7.92325280e-06 6.79774262e-07
2.06503068e-02 6.44447425e-05]
[-2.75227778e-03 2.92668867e-03 -1.73887981e-04 6.42946245e-05
6.44447425e-05 3.59893830e-02]]
|
[[ 1.62512680e+02 1.04200454e+02 1.18418841e+02 -2.22482724e-01
-2.04531019e-01 4.52735875e+00]
[ 1.04200454e+02 1.62442109e+02 1.18831491e+02 2.04813044e-01
2.22634343e-01 -4.66784972e+00]
[ 1.18418841e+02 1.18831491e+02 1.49069819e+02 -2.55892859e-02
2.57275124e-02 1.12816687e-01]
[-2.22482724e-01 2.04813044e-01 -2.55892859e-02 4.84274661e+01
2.34163327e-04 -1.20309058e-01]
[-2.04531019e-01 2.22634343e-01 2.57275124e-02 2.34163327e-04
4.84272733e+01 -1.20339159e-01]
[ 4.52735875e+00 -4.66784972e+00 1.12816687e-01 -1.20309058e-01
-1.20339159e-01 2.85127700e+01]]
|
[[ 1.62512681e+02 1.04200454e+02 1.18418841e+02 -2.22482725e-01
-2.04531033e-01 4.52735871e+00]
[ 1.04200454e+02 1.62442109e+02 1.18831491e+02 2.04813045e-01
2.22634357e-01 -4.66784968e+00]
[ 1.18418841e+02 1.18831491e+02 1.49069819e+02 -2.55892867e-02
2.57275117e-02 1.12816700e-01]
[-2.22482725e-01 2.04813045e-01 -2.55892867e-02 4.84274661e+01
2.34163333e-04 -1.20309042e-01]
[-2.04531033e-01 2.22634357e-01 2.57275117e-02 2.34163333e-04
4.84272733e+01 -1.20339150e-01]
[ 4.52735871e+00 -4.66784968e+00 1.12816700e-01 -1.20309042e-01
-1.20339150e-01 2.85127694e+01]]
|
mp-12571
|
HfBeSi
| 6
| 194
| 85.005834
|
Full Formula (Hf2 Be2 Si2)
Reduced Formula: HfBeSi
abc : 3.706526 3.706525 7.144701
angles: 90.000000 90.000000 120.000005
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Hf 0 0 0
1 Hf 0 0 0.5
2 Be 0.333333 0.666667 0.25
3 Be 0.666667 0.333333 0.75
4 Si 0.333333 0.666667 0.75
5 Si 0.666667 0.333333 0.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_HfBeSi
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.70652595
_cell_length_b 3.70652589724
_cell_length_c 7.14470102
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000009485
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural HfBeSi
_chemical_formula_sum 'Hf2 Be2 Si2'
_cell_volume 85.0058342552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.000000 0.000000 0.000000 0 . 1
Hf Hf2 1 0.000000 0.000000 0.500000 0 . 1
Be Be3 1 0.333333 0.666667 0.250000 0 . 1
Be Be4 1 0.666667 0.333333 0.750000 0 . 1
Si Si5 1 0.333333 0.666667 0.750000 0 . 1
Si Si6 1 0.666667 0.333333 0.250000 0 . 1
|
Hf2 Be2 Si2
1.0
3.706526 0.000000 0.000000
-1.853263 3.209945 0.000000
0.000000 0.000000 7.144701
Hf Be Si
2 2 2
direct
0.000000 0.000000 0.000000 Hf
0.000000 0.000000 0.500000 Hf
0.333333 0.666667 0.250000 Be
0.666667 0.333333 0.750000 Be
0.333333 0.666667 0.750000 Si
0.666667 0.333333 0.250000 Si
| 0.126965
| 116.388992
| 117.762834
| 119.136676
| 146.980476
| 147.636455
| 148.292433
| 0.184942
|
[[ 3.67849431e-03 -6.26391218e-04 -1.01895225e-03 0.00000000e+00
0.00000000e+00 2.93203373e-06]
[-6.26391218e-04 3.65229171e-03 -9.94055811e-04 0.00000000e+00
0.00000000e+00 -2.77581354e-06]
[-1.01895225e-03 -9.94055811e-04 4.75163725e-03 0.00000000e+00
0.00000000e+00 -6.25230219e-08]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.35661061e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.37241634e-03 0.00000000e+00]
[ 2.93203373e-06 -2.77581354e-06 -6.25230219e-08 0.00000000e+00
0.00000000e+00 8.60126538e-03]]
|
[[ 3.07187194e+02 7.48770676e+01 8.15384344e+01 0.00000000e+00
0.00000000e+00 -7.99580500e-02]
[ 7.48770676e+01 3.08583428e+02 8.06133321e+01 0.00000000e+00
0.00000000e+00 7.46481050e-02]
[ 8.15384344e+01 8.06133321e+01 2.44803604e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.35932164e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.35640739e+02 0.00000000e+00]
[-7.99580500e-02 7.46481050e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.16262015e+02]]
|
[[ 3.07187194e+02 7.48770676e+01 8.15384344e+01 0.00000000e+00
0.00000000e+00 -7.99580500e-02]
[ 7.48770676e+01 3.08583428e+02 8.06133321e+01 0.00000000e+00
0.00000000e+00 7.46481050e-02]
[ 8.15384344e+01 8.06133321e+01 2.44803604e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.35932164e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.35640739e+02 0.00000000e+00]
[-7.99580500e-02 7.46481050e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.16262015e+02]]
|
mp-12580
|
Li2CdSn
| 16
| 225
| 306.336982
|
Full Formula (Li8 Cd4 Sn4)
Reduced Formula: Li2CdSn
abc : 6.741137 6.741137 6.741137
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.75 0.25 0.25
1 Li 0.25 0.75 0.75
2 Li 0.75 0.75 0.75
3 Li 0.25 0.25 0.25
4 Li 0.25 0.25 0.75
5 Li 0.75 0.75 0.25
6 Li 0.25 0.75 0.25
7 Li 0.75 0.25 0.75
8 Cd 0 0 0
9 Cd 0 0.5 0.5
10 Cd 0.5 0 0.5
11 Cd 0.5 0.5 0
12 Sn 0.5 0 0
13 Sn 0.5 0.5 0.5
14 Sn 0 0 0.5
15 Sn 0 0.5 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Li2CdSn
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.74113684
_cell_length_b 6.74113684
_cell_length_c 6.74113684
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural Li2CdSn
_chemical_formula_sum 'Li8 Cd4 Sn4'
_cell_volume 306.336981872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.750000 0.250000 0.250000 0 . 1
Li Li2 1 0.250000 0.750000 0.750000 0 . 1
Li Li3 1 0.750000 0.750000 0.750000 0 . 1
Li Li4 1 0.250000 0.250000 0.250000 0 . 1
Li Li5 1 0.250000 0.250000 0.750000 0 . 1
Li Li6 1 0.750000 0.750000 0.250000 0 . 1
Li Li7 1 0.250000 0.750000 0.250000 0 . 1
Li Li8 1 0.750000 0.250000 0.750000 0 . 1
Cd Cd9 1 0.000000 0.000000 0.000000 0 . 1
Cd Cd10 1 0.000000 0.500000 0.500000 0 . 1
Cd Cd11 1 0.500000 0.000000 0.500000 0 . 1
Cd Cd12 1 0.500000 0.500000 0.000000 0 . 1
Sn Sn13 1 0.500000 0.000000 0.000000 0 . 1
Sn Sn14 1 0.500000 0.500000 0.500000 0 . 1
Sn Sn15 1 0.000000 0.000000 0.500000 0 . 1
Sn Sn16 1 0.000000 0.500000 0.000000 0 . 1
|
Li8 Cd4 Sn4
1.0
6.741137 0.000000 0.000000
0.000000 6.741137 0.000000
0.000000 0.000000 6.741137
Li Cd Sn
8 4 4
direct
0.750000 0.250000 0.250000 Li
0.250000 0.750000 0.750000 Li
0.750000 0.750000 0.750000 Li
0.250000 0.250000 0.250000 Li
0.250000 0.250000 0.750000 Li
0.750000 0.750000 0.250000 Li
0.250000 0.750000 0.250000 Li
0.750000 0.250000 0.750000 Li
0.000000 0.000000 0.000000 Cd
0.000000 0.500000 0.500000 Cd
0.500000 0.000000 0.500000 Cd
0.500000 0.500000 0.000000 Cd
0.500000 0.000000 0.000000 Sn
0.500000 0.500000 0.500000 Sn
0.000000 0.000000 0.500000 Sn
0.000000 0.500000 0.000000 Sn
| 3.790084
| 15.116872
| 20.846292
| 26.575713
| 36.738944
| 36.738944
| 36.738944
| 0.261417
|
[[ 0.04534291 -0.01813668 -0.01813476 0. 0. 0. ]
[-0.01813668 0.0453429 -0.0181344 0. 0. 0. ]
[-0.01813476 -0.0181344 0.04534495 0. 0. 0. ]
[ 0. 0. 0. 0.02561355 0. 0. ]
[ 0. 0. 0. 0. 0.0256137 0. ]
[ 0. 0. 0. 0. 0. 0.02561354]]
|
[[47.24283231 31.48957017 31.48712198 0. 0. 0. ]
[31.48957017 47.24249711 31.48686558 0. 0. 0. ]
[31.48712198 31.48686558 47.2380499 0. 0. 0. ]
[ 0. 0. 0. 39.04182923 0. 0. ]
[ 0. 0. 0. 0. 39.0416038 0. ]
[ 0. 0. 0. 0. 0. 39.04185739]]
|
[[47.24283231 31.48957017 31.48712198 0. 0. 0. ]
[31.48957017 47.24249711 31.48686558 0. 0. 0. ]
[31.48712198 31.48686558 47.2380499 0. 0. 0. ]
[ 0. 0. 0. 39.04182923 0. 0. ]
[ 0. 0. 0. 0. 39.0416038 0. ]
[ 0. 0. 0. 0. 0. 39.04185739]]
|
mp-12585
|
CrRh3
| 4
| 221
| 55.215299
|
Full Formula (Cr1 Rh3)
Reduced Formula: CrRh3
abc : 3.807908 3.807908 3.807908
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Cr 0 0 0
1 Rh 0 0.5 0.5
2 Rh 0.5 0.5 0
3 Rh 0.5 0 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CrRh3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.80790826
_cell_length_b 3.80790826
_cell_length_c 3.80790826
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural CrRh3
_chemical_formula_sum 'Cr1 Rh3'
_cell_volume 55.2152992804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cr Cr1 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh2 1 0.000000 0.500000 0.500000 0 . 1
Rh Rh3 1 0.500000 0.500000 0.000000 0 . 1
Rh Rh4 1 0.500000 0.000000 0.500000 0 . 1
|
Cr1 Rh3
1.0
3.807908 0.000000 0.000000
0.000000 3.807908 0.000000
0.000000 0.000000 3.807908
Cr Rh
1 3
direct
0.000000 0.000000 0.000000 Cr
0.000000 0.500000 0.500000 Rh
0.500000 0.500000 0.000000 Rh
0.500000 0.000000 0.500000 Rh
| 0.38253
| 145.710982
| 151.284869
| 156.858756
| 229.774545
| 229.774545
| 229.774545
| 0.230044
|
[[ 0.00355985 -0.00105462 -0.00105455 0. 0. 0. ]
[-0.00105462 0.00355983 -0.00105458 0. 0. 0. ]
[-0.00105455 -0.00105458 0.00355991 0. 0. 0. ]
[ 0. 0. 0. 0.00528557 0. 0. ]
[ 0. 0. 0. 0. 0.00528557 0. ]
[ 0. 0. 0. 0. 0. 0.00528557]]
|
[[374.25034846 157.54231819 157.53366816 0. 0.
0. ]
[157.54231819 374.25430262 157.53706965 0. 0.
0. ]
[157.53366816 157.53706965 374.24014547 0. 0.
0. ]
[ 0. 0. 0. 189.19431665 0.
0. ]
[ 0. 0. 0. 0. 189.19440144
0. ]
[ 0. 0. 0. 0. 0.
189.19448214]]
|
[[374.25034846 157.54231819 157.53366816 0. 0.
0. ]
[157.54231819 374.25430262 157.53706965 0. 0.
0. ]
[157.53366816 157.53706965 374.24014547 0. 0.
0. ]
[ 0. 0. 0. 189.19431665 0.
0. ]
[ 0. 0. 0. 0. 189.19440144
0. ]
[ 0. 0. 0. 0. 0.
189.19448214]]
|
mp-12593
|
ScIr3
| 4
| 221
| 61.581208
|
Full Formula (Sc1 Ir3)
Reduced Formula: ScIr3
abc : 3.948960 3.948960 3.948960
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Sc 0 0 0
1 Ir 0 0.5 0.5
2 Ir 0.5 0.5 0
3 Ir 0.5 0 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScIr3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.94896
_cell_length_b 3.94896
_cell_length_c 3.94896
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural ScIr3
_chemical_formula_sum 'Sc1 Ir3'
_cell_volume 61.5812080158
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.000000 0.000000 0.000000 0 . 1
Ir Ir2 1 0.000000 0.500000 0.500000 0 . 1
Ir Ir3 1 0.500000 0.500000 0.000000 0 . 1
Ir Ir4 1 0.500000 0.000000 0.500000 0 . 1
|
Sc1 Ir3
1.0
3.948960 0.000000 0.000000
0.000000 3.948960 0.000000
0.000000 0.000000 3.948960
Sc Ir
1 3
direct
0.000000 0.000000 0.000000 Sc
0.000000 0.500000 0.500000 Ir
0.500000 0.500000 0.000000 Ir
0.500000 0.000000 0.500000 Ir
| 1.264692
| 98.60522
| 111.07574
| 123.546259
| 242.655336
| 242.655336
| 242.655336
| 0.301424
|
[[ 0.00587701 -0.00225166 -0.00225167 0. 0. 0. ]
[-0.00225166 0.00587702 -0.00225167 0. 0. 0. ]
[-0.00225167 -0.00225167 0.00587705 0. 0. 0. ]
[ 0. 0. 0. 0.00606415 0. 0. ]
[ 0. 0. 0. 0. 0.00606415 0. ]
[ 0. 0. 0. 0. 0. 0.00606415]]
|
[[324.67023303 201.64858358 201.64842626 0. 0.
0. ]
[201.64858358 324.66937345 201.64806446 0. 0.
0. ]
[201.64842626 201.64806446 324.66826561 0. 0.
0. ]
[ 0. 0. 0. 164.90344611 0.
0. ]
[ 0. 0. 0. 0. 164.90344327
0. ]
[ 0. 0. 0. 0. 0.
164.9034744 ]]
|
[[324.67023303 201.64858358 201.64842626 0. 0.
0. ]
[201.64858358 324.66937345 201.64806446 0. 0.
0. ]
[201.64842626 201.64806446 324.66826561 0. 0.
0. ]
[ 0. 0. 0. 164.90344611 0.
0. ]
[ 0. 0. 0. 0. 164.90344327
0. ]
[ 0. 0. 0. 0. 0.
164.9034744 ]]
|
mp-12595
|
MoRh
| 4
| 51
| 59.616043
|
Full Formula (Mo2 Rh2)
Reduced Formula: MoRh
abc : 2.766089 4.445587 4.848059
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- ---- --------
0 Mo 0 0.75 0.829029
1 Mo 0 0.25 0.170971
2 Rh 0.5 0.75 0.325586
3 Rh 0.5 0.25 0.674414
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MoRh
_symmetry_space_group_name_H-M Pmmb
_cell_length_a 2.76608899
_cell_length_b 4.44558677
_cell_length_c 4.84805914
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 51
_chemical_formula_structural MoRh
_chemical_formula_sum 'Mo2 Rh2'
_cell_volume 59.6160432609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mo Mo1 1 0.000000 0.750000 0.829029 0 . 1
Mo Mo2 1 0.000000 0.250000 0.170971 0 . 1
Rh Rh3 1 0.500000 0.750000 0.325586 0 . 1
Rh Rh4 1 0.500000 0.250000 0.674414 0 . 1
|
Mo2 Rh2
1.0
2.766089 0.000000 0.000000
0.000000 4.445587 0.000000
0.000000 0.000000 4.848059
Mo Rh
2 2
direct
0.000000 0.750000 0.829029 Mo
0.000000 0.250000 0.170971 Mo
0.500000 0.750000 0.325586 Rh
0.500000 0.250000 0.674414 Rh
| 0.174711
| 131.520829
| 133.777119
| 136.03341
| 265.880519
| 266.300255
| 266.719991
| 0.28485
|
[[ 0.00241842 -0.00074461 -0.00056719 0. 0. 0. ]
[-0.00074461 0.00263107 -0.00050398 0. 0. 0. ]
[-0.00056719 -0.00050398 0.00234317 0. 0. 0. ]
[ 0. 0. 0. 0.00866324 0. 0. ]
[ 0. 0. 0. 0. 0.00760944 0. ]
[ 0. 0. 0. 0. 0. 0.00946619]]
|
[[504.17982292 173.1996059 159.29556822 0. 0.
0. ]
[173.1996059 455.9042933 139.98283034 0. 0.
0. ]
[159.29556822 139.98283034 495.43978944 0. 0.
0. ]
[ 0. 0. 0. 115.43018983 0.
0. ]
[ 0. 0. 0. 0. 131.4157679
0. ]
[ 0. 0. 0. 0. 0.
105.63912431]]
|
[[495.43978944 159.29556822 139.98283034 0. 0.
0. ]
[159.29556822 504.17982292 173.1996059 0. 0.
0. ]
[139.98283034 173.1996059 455.9042933 0. 0.
0. ]
[ 0. 0. 0. 105.63912431 0.
0. ]
[ 0. 0. 0. 0. 115.43018983
0. ]
[ 0. 0. 0. 0. 0.
131.4157679 ]]
|
mp-126
|
Pt
| 4
| 225
| 62.871878
|
Full Formula (Pt4)
Reduced Formula: Pt
abc : 3.976358 3.976358 3.976358
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Pt 0 0 0
1 Pt 0 0.5 0.5
2 Pt 0.5 0 0.5
3 Pt 0.5 0.5 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Pt
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 3.97635799
_cell_length_b 3.97635799
_cell_length_c 3.97635799
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural Pt
_chemical_formula_sum Pt4
_cell_volume 62.8718776411
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Pt Pt1 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt2 1 0.000000 0.500000 0.500000 0 . 1
Pt Pt3 1 0.500000 0.000000 0.500000 0 . 1
Pt Pt4 1 0.500000 0.500000 0.000000 0 . 1
|
Pt4
1.0
3.976358 0.000000 0.000000
0.000000 3.976358 0.000000
0.000000 0.000000 3.976358
Pt
4
direct
0.000000 0.000000 0.000000 Pt
0.000000 0.500000 0.500000 Pt
0.500000 0.000000 0.500000 Pt
0.500000 0.500000 0.000000 Pt
| 0.600111
| 46.106444
| 48.873342
| 51.640239
| 243.723067
| 243.723067
| 243.723067
| 0.406018
|
[[ 0.01078417 -0.0047082 -0.00470832 0. 0. 0. ]
[-0.0047082 0.0107842 -0.00470832 0. 0. 0. ]
[-0.00470832 -0.00470832 0.01078432 0. 0. 0. ]
[ 0. 0. 0. 0.01549158 0. 0. ]
[ 0. 0. 0. 0. 0.01549154 0. ]
[ 0. 0. 0. 0. 0. 0.01549156]]
|
[[286.75560447 222.20705695 222.20773741 0. 0.
0. ]
[222.20705695 286.75422379 222.20708807 0. 0.
0. ]
[222.20773741 222.20708807 286.75401241 0. 0.
0. ]
[ 0. 0. 0. 64.55121056 0.
0. ]
[ 0. 0. 0. 0. 64.55137823
0. ]
[ 0. 0. 0. 0. 0.
64.55128702]]
|
[[286.75560447 222.20705695 222.20773741 0. 0.
0. ]
[222.20705695 286.75422379 222.20708807 0. 0.
0. ]
[222.20773741 222.20708807 286.75401241 0. 0.
0. ]
[ 0. 0. 0. 64.55121056 0.
0. ]
[ 0. 0. 0. 0. 64.55137823
0. ]
[ 0. 0. 0. 0. 0.
64.55128702]]
|
mp-12608
|
CuPt7
| 32
| 225
| 489.619919
|
Full Formula (Cu4 Pt28)
Reduced Formula: CuPt7
abc : 7.881696 7.881696 7.881696
angles: 90.000000 90.000000 90.000000
Sites (32)
# SP a b c
--- ---- ---- ---- ----
0 Cu 0.5 0.5 0.5
1 Cu 0.5 0 0
2 Cu 0 0.5 0
3 Cu 0 0 0.5
4 Pt 0 0 0
5 Pt 0.75 0 0.25
6 Pt 0 0.25 0.25
7 Pt 0.5 0.25 0.25
8 Pt 0.75 0.5 0.25
9 Pt 0.75 0.25 0
10 Pt 0.75 0.25 0.5
11 Pt 0 0.5 0.5
12 Pt 0.75 0.5 0.75
13 Pt 0 0.75 0.75
14 Pt 0.5 0.75 0.75
15 Pt 0.75 0 0.75
16 Pt 0.75 0.75 0.5
17 Pt 0.75 0.75 0
18 Pt 0.5 0 0.5
19 Pt 0.25 0 0.75
20 Pt 0.5 0.25 0.75
21 Pt 0 0.25 0.75
22 Pt 0.25 0.5 0.75
23 Pt 0.25 0.25 0.5
24 Pt 0.25 0.25 0
25 Pt 0.5 0.5 0
26 Pt 0.25 0.5 0.25
27 Pt 0.5 0.75 0.25
28 Pt 0 0.75 0.25
29 Pt 0.25 0 0.25
30 Pt 0.25 0.75 0
31 Pt 0.25 0.75 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CuPt7
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 7.88169623
_cell_length_b 7.88169623
_cell_length_c 7.88169623
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural CuPt7
_chemical_formula_sum 'Cu4 Pt28'
_cell_volume 489.619919174
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cu Cu1 1 0.500000 0.500000 0.500000 0 . 1
Cu Cu2 1 0.500000 0.000000 0.000000 0 . 1
Cu Cu3 1 0.000000 0.500000 0.000000 0 . 1
Cu Cu4 1 0.000000 0.000000 0.500000 0 . 1
Pt Pt5 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt6 1 0.750000 0.000000 0.250000 0 . 1
Pt Pt7 1 0.000000 0.250000 0.250000 0 . 1
Pt Pt8 1 0.500000 0.250000 0.250000 0 . 1
Pt Pt9 1 0.750000 0.500000 0.250000 0 . 1
Pt Pt10 1 0.750000 0.250000 0.000000 0 . 1
Pt Pt11 1 0.750000 0.250000 0.500000 0 . 1
Pt Pt12 1 0.000000 0.500000 0.500000 0 . 1
Pt Pt13 1 0.750000 0.500000 0.750000 0 . 1
Pt Pt14 1 0.000000 0.750000 0.750000 0 . 1
Pt Pt15 1 0.500000 0.750000 0.750000 0 . 1
Pt Pt16 1 0.750000 0.000000 0.750000 0 . 1
Pt Pt17 1 0.750000 0.750000 0.500000 0 . 1
Pt Pt18 1 0.750000 0.750000 0.000000 0 . 1
Pt Pt19 1 0.500000 0.000000 0.500000 0 . 1
Pt Pt20 1 0.250000 0.000000 0.750000 0 . 1
Pt Pt21 1 0.500000 0.250000 0.750000 0 . 1
Pt Pt22 1 0.000000 0.250000 0.750000 0 . 1
Pt Pt23 1 0.250000 0.500000 0.750000 0 . 1
Pt Pt24 1 0.250000 0.250000 0.500000 0 . 1
Pt Pt25 1 0.250000 0.250000 0.000000 0 . 1
Pt Pt26 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt27 1 0.250000 0.500000 0.250000 0 . 1
Pt Pt28 1 0.500000 0.750000 0.250000 0 . 1
Pt Pt29 1 0.000000 0.750000 0.250000 0 . 1
Pt Pt30 1 0.250000 0.000000 0.250000 0 . 1
Pt Pt31 1 0.250000 0.750000 0.000000 0 . 1
Pt Pt32 1 0.250000 0.750000 0.500000 0 . 1
|
Cu4 Pt28
1.0
7.881696 0.000000 0.000000
0.000000 7.881696 0.000000
0.000000 0.000000 7.881696
Cu Pt
4 28
direct
0.500000 0.500000 0.500000 Cu
0.500000 0.000000 0.000000 Cu
0.000000 0.500000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.000000 0.000000 0.000000 Pt
0.750000 0.000000 0.250000 Pt
0.000000 0.250000 0.250000 Pt
0.500000 0.250000 0.250000 Pt
0.750000 0.500000 0.250000 Pt
0.750000 0.250000 0.000000 Pt
0.750000 0.250000 0.500000 Pt
0.000000 0.500000 0.500000 Pt
0.750000 0.500000 0.750000 Pt
0.000000 0.750000 0.750000 Pt
0.500000 0.750000 0.750000 Pt
0.750000 0.000000 0.750000 Pt
0.750000 0.750000 0.500000 Pt
0.750000 0.750000 0.000000 Pt
0.500000 0.000000 0.500000 Pt
0.250000 0.000000 0.750000 Pt
0.500000 0.250000 0.750000 Pt
0.000000 0.250000 0.750000 Pt
0.250000 0.500000 0.750000 Pt
0.250000 0.250000 0.500000 Pt
0.250000 0.250000 0.000000 Pt
0.500000 0.500000 0.000000 Pt
0.250000 0.500000 0.250000 Pt
0.500000 0.750000 0.250000 Pt
0.000000 0.750000 0.250000 Pt
0.250000 0.000000 0.250000 Pt
0.250000 0.750000 0.000000 Pt
0.250000 0.750000 0.500000 Pt
| 0.21915
| 72.074423
| 73.652305
| 75.230188
| 244.737577
| 244.765196
| 244.792815
| 0.36326
|
[[ 6.30553998e-03 -2.43542413e-03 -2.43497693e-03 0.00000000e+00
4.24011085e-07 0.00000000e+00]
[-2.43542413e-03 6.27858377e-03 -2.51837695e-03 0.00000000e+00
3.70331174e-07 0.00000000e+00]
[-2.43497693e-03 -2.51837695e-03 6.27944151e-03 0.00000000e+00
4.75719694e-07 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.14564439e-02
0.00000000e+00 0.00000000e+00]
[ 4.24011085e-07 3.70331174e-07 4.75719694e-07 0.00000000e+00
1.14566247e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.14565444e-02]]
|
[[ 3.17288027e+02 2.05478023e+02 2.05441862e+02 0.00000000e+00
-2.69155450e-02 0.00000000e+00]
[ 2.05478023e+02 3.22873306e+02 2.09166842e+02 0.00000000e+00
-2.67268767e-02 0.00000000e+00]
[ 2.05441862e+02 2.09166842e+02 3.22800548e+02 0.00000000e+00
-2.77684933e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.72871203e+01
0.00000000e+00 0.00000000e+00]
[-2.69155450e-02 -2.67268767e-02 -2.77684933e-02 0.00000000e+00
8.72857460e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.72863549e+01]]
|
[[ 3.17288027e+02 2.05478023e+02 2.05441862e+02 0.00000000e+00
-2.69155450e-02 0.00000000e+00]
[ 2.05478023e+02 3.22873306e+02 2.09166842e+02 0.00000000e+00
-2.67268767e-02 0.00000000e+00]
[ 2.05441862e+02 2.09166842e+02 3.22800548e+02 0.00000000e+00
-2.77684933e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.72871203e+01
0.00000000e+00 0.00000000e+00]
[-2.69155450e-02 -2.67268767e-02 -2.77684933e-02 0.00000000e+00
8.72857460e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.72863549e+01]]
|
mp-12614
|
Ca2Cu
| 12
| 62
| 367.656745
|
Full Formula (Ca8 Cu4)
Reduced Formula: Ca2Cu
abc : 4.175066 6.053119 14.547889
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ca 0.75 0.630923 0.334745
1 Ca 0.25 0.369077 0.665255
2 Ca 0.75 0.130923 0.165255
3 Ca 0.25 0.869077 0.834745
4 Ca 0.75 0.867213 0.591632
5 Ca 0.25 0.132787 0.408368
6 Ca 0.75 0.367213 0.908368
7 Ca 0.25 0.632787 0.091632
8 Cu 0.75 0.890156 0.98372
9 Cu 0.25 0.109844 0.01628
10 Cu 0.75 0.390156 0.51628
11 Cu 0.25 0.609844 0.48372
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ca2Cu
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 4.17506577
_cell_length_b 6.05311925
_cell_length_c 14.54788928
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 62
_chemical_formula_structural Ca2Cu
_chemical_formula_sum 'Ca8 Cu4'
_cell_volume 367.656745317
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.750000 0.630923 0.334745 0 . 1
Ca Ca2 1 0.250000 0.369077 0.665255 0 . 1
Ca Ca3 1 0.750000 0.130923 0.165255 0 . 1
Ca Ca4 1 0.250000 0.869077 0.834745 0 . 1
Ca Ca5 1 0.750000 0.867213 0.591632 0 . 1
Ca Ca6 1 0.250000 0.132787 0.408368 0 . 1
Ca Ca7 1 0.750000 0.367213 0.908368 0 . 1
Ca Ca8 1 0.250000 0.632787 0.091632 0 . 1
Cu Cu9 1 0.750000 0.890156 0.983720 0 . 1
Cu Cu10 1 0.250000 0.109844 0.016280 0 . 1
Cu Cu11 1 0.750000 0.390156 0.516280 0 . 1
Cu Cu12 1 0.250000 0.609844 0.483720 0 . 1
|
Ca8 Cu4
1.0
4.175066 0.000000 0.000000
0.000000 6.053119 0.000000
0.000000 0.000000 14.547889
Ca Cu
8 4
direct
0.750000 0.630923 0.334745 Ca
0.250000 0.369077 0.665255 Ca
0.750000 0.130923 0.165255 Ca
0.250000 0.869077 0.834745 Ca
0.750000 0.867213 0.591632 Ca
0.250000 0.132787 0.408368 Ca
0.750000 0.367213 0.908368 Ca
0.250000 0.632787 0.091632 Ca
0.750000 0.890156 0.983720 Cu
0.250000 0.109844 0.016280 Cu
0.750000 0.390156 0.516280 Cu
0.250000 0.609844 0.483720 Cu
| 0.278285
| 12.036152
| 12.35823
| 12.680307
| 24.670469
| 24.802372
| 24.934275
| 0.286351
|
[[ 0.03463478 -0.00538478 -0.01317434 0. 0. 0. ]
[-0.00538478 0.03381112 -0.01373534 0. 0. 0. ]
[-0.01317434 -0.01373534 0.03667732 0. 0. 0. ]
[ 0. 0. 0. 0.09988967 0. 0. ]
[ 0. 0. 0. 0. 0.05544406 0. ]
[ 0. 0. 0. 0. 0. 0.07685786]]
|
[[38.18454205 13.74405237 18.86275587 0. 0. 0. ]
[13.74405237 39.82988865 19.8527563 0. 0. 0. ]
[18.86275587 19.8527563 41.47491791 0. 0. 0. ]
[ 0. 0. 0. 10.01104514 0. 0. ]
[ 0. 0. 0. 0. 18.03619691 0. ]
[ 0. 0. 0. 0. 0. 13.01103112]]
|
[[41.47491791 18.86275587 19.8527563 0. 0. 0. ]
[18.86275587 38.18454205 13.74405237 0. 0. 0. ]
[19.8527563 13.74405237 39.82988865 0. 0. 0. ]
[ 0. 0. 0. 13.01103112 0. 0. ]
[ 0. 0. 0. 0. 10.01104514 0. ]
[ 0. 0. 0. 0. 0. 18.03619691]]
|
mp-12635
|
TiAu4
| 10
| 87
| 175.125965
|
Full Formula (Ti2 Au8)
Reduced Formula: TiAu4
abc : 6.604470 6.604470 4.014899
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- -------- -------- ---
0 Ti 0 0 0
1 Ti 0.5 0.5 0.5
2 Au 0.105209 0.70695 0.5
3 Au 0.894791 0.29305 0.5
4 Au 0.29305 0.105209 0.5
5 Au 0.70695 0.894791 0.5
6 Au 0.605209 0.20695 0
7 Au 0.394791 0.79305 0
8 Au 0.79305 0.605209 0
9 Au 0.20695 0.394791 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_TiAu4
_symmetry_space_group_name_H-M I4/m
_cell_length_a 6.60446956
_cell_length_b 6.60446956
_cell_length_c 4.01489928
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 87
_chemical_formula_structural TiAu4
_chemical_formula_sum 'Ti2 Au8'
_cell_volume 175.125964641
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ti Ti1 1 0.000000 0.000000 0.000000 0 . 1
Ti Ti2 1 0.500000 0.500000 0.500000 0 . 1
Au Au3 1 0.105209 0.706950 0.500000 0 . 1
Au Au4 1 0.894791 0.293050 0.500000 0 . 1
Au Au5 1 0.293050 0.105209 0.500000 0 . 1
Au Au6 1 0.706950 0.894791 0.500000 0 . 1
Au Au7 1 0.605209 0.206950 0.000000 0 . 1
Au Au8 1 0.394791 0.793050 0.000000 0 . 1
Au Au9 1 0.793050 0.605209 0.000000 0 . 1
Au Au10 1 0.206950 0.394791 0.000000 0 . 1
|
Ti2 Au8
1.0
6.604470 -0.000000 0.000000
0.000000 6.604470 0.000000
0.000000 0.000000 4.014899
Ti Au
2 8
direct
0.000000 0.000000 0.000000 Ti
0.500000 0.500000 0.500000 Ti
0.105209 0.706950 0.500000 Au
0.894791 0.293050 0.500000 Au
0.293050 0.105209 0.500000 Au
0.706950 0.894791 0.500000 Au
0.605209 0.206950 0.000000 Au
0.394791 0.793050 0.000000 Au
0.793050 0.605209 0.000000 Au
0.206950 0.394791 0.000000 Au
| 1.782978
| 33.107056
| 39.006065
| 44.905073
| 143.699493
| 143.784306
| 143.86912
| 0.375608
|
[[ 1.39337530e-02 -5.22490198e-04 -1.08723778e-02 3.19374374e-05
4.35120961e-06 -2.08025208e-04]
[-5.22490198e-04 1.37185752e-02 -1.06618584e-02 -4.17938988e-06
-3.14623996e-05 8.78667605e-05]
[-1.08723778e-02 -1.06618584e-02 2.34200915e-02 -2.78481044e-05
2.72339209e-05 1.16069665e-04]
[ 3.19374374e-05 -4.17938988e-06 -2.78481044e-05 1.51434718e-02
4.14527370e-08 -5.10671511e-07]
[ 4.35120961e-06 -3.14623996e-05 2.72339209e-05 4.14527370e-08
1.51435480e-02 -2.31460982e-07]
[-2.08025208e-04 8.78667605e-05 1.16069665e-04 -5.10671511e-07
-2.31460982e-07 2.32326604e-02]]
|
[[ 1.81539760e+02 1.12052095e+02 1.35285135e+02 -1.03140131e-01
-6.26476980e-02 5.25838374e-01]
[ 1.12052095e+02 1.81978853e+02 1.34864803e+02 6.19042620e-02
1.03340795e-01 -3.58714359e-01]
[ 1.35285135e+02 1.34864803e+02 1.66899397e+02 5.88212972e-02
-5.88264878e-02 -1.32544257e-01]
[-1.03140131e-01 6.19042620e-02 5.88212972e-02 6.60353983e+01
-1.28295007e-04 -3.24867439e-09]
[-6.26476980e-02 1.03340795e-01 -5.88264878e-02 -1.28295007e-04
6.60350617e+01 -3.26725772e-09]
[ 5.25838374e-01 -3.58714359e-01 -1.32544257e-01 -3.24867439e-09
-3.26725772e-09 4.30495808e+01]]
|
[[ 1.81539760e+02 1.12052095e+02 1.35285135e+02 -1.03140130e-01
-6.26477000e-02 5.25838701e-01]
[ 1.12052095e+02 1.81978853e+02 1.34864803e+02 6.19042600e-02
1.03340797e-01 -3.58714677e-01]
[ 1.35285135e+02 1.34864803e+02 1.66899397e+02 5.88212983e-02
-5.88264867e-02 -1.32544265e-01]
[-1.03140130e-01 6.19042600e-02 5.88212983e-02 6.60353983e+01
-1.28295000e-04 0.00000000e+00]
[-6.26477000e-02 1.03340797e-01 -5.88264867e-02 -1.28295000e-04
6.60350617e+01 0.00000000e+00]
[ 5.25838701e-01 -3.58714677e-01 -1.32544265e-01 0.00000000e+00
0.00000000e+00 4.30495807e+01]]
|
mp-1264
|
CdAu3
| 4
| 221
| 74.86087
|
Full Formula (Cd1 Au3)
Reduced Formula: CdAu3
abc : 4.214554 4.214554 4.214554
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Cd 0 0 0
1 Au 0 0.5 0.5
2 Au 0.5 0 0.5
3 Au 0.5 0.5 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CdAu3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.214554
_cell_length_b 4.214554
_cell_length_c 4.214554
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural CdAu3
_chemical_formula_sum 'Cd1 Au3'
_cell_volume 74.8608696812
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cd Cd1 1 0.000000 0.000000 0.000000 0 . 1
Au Au2 1 0.000000 0.500000 0.500000 0 . 1
Au Au3 1 0.500000 0.000000 0.500000 0 . 1
Au Au4 1 0.500000 0.500000 0.000000 0 . 1
|
Cd1 Au3
1.0
4.214554 0.000000 0.000000
0.000000 4.214554 0.000000
0.000000 0.000000 4.214554
Cd Au
1 3
direct
0.000000 0.000000 0.000000 Cd
0.000000 0.500000 0.500000 Au
0.500000 0.000000 0.500000 Au
0.500000 0.500000 0.000000 Au
| 7.650554
| 7.855901
| 13.8661
| 19.8763
| 115.3972
| 115.3972
| 115.3972
| 0.442234
|
[[ 9.07255656e-02 -4.39189317e-02 -4.39178656e-02 5.37851791e-18
-1.11106773e-17 -3.38084273e-18]
[-4.39189317e-02 9.07297440e-02 -4.39221219e-02 -1.11111891e-17
5.37851791e-18 1.11111891e-17]
[-4.39178656e-02 -4.39221219e-02 9.07282502e-02 3.38119431e-18
3.38070566e-18 -5.37890859e-18]
[ 5.37851791e-18 -1.11111891e-17 3.38119431e-18 3.26251501e-02
1.99771428e-18 -1.99767518e-18]
[-1.11106773e-17 5.37851791e-18 3.38070566e-18 1.99771428e-18
3.26246179e-02 -1.99767518e-18]
[-3.38084273e-18 1.11111891e-17 -5.37890859e-18 -1.99767518e-18
-1.99767518e-18 3.26245114e-02]]
|
[[ 1.20348200e+02 1.12921300e+02 1.12921600e+02 6.91445380e-15
1.06682044e-14 -7.36920190e-15]
[ 1.12921300e+02 1.20348100e+02 1.12921900e+02 1.06681616e-14
6.91447217e-15 -1.06681983e-14]
[ 1.12921600e+02 1.12921900e+02 1.20348900e+02 7.36924476e-15
7.36924476e-15 -6.91445380e-15]
[ 6.91445380e-15 1.06681616e-14 7.36924476e-15 3.06512000e+01
-1.87687531e-15 1.87684470e-15]
[ 1.06682044e-14 6.91447217e-15 7.36924476e-15 -1.87687531e-15
3.06517000e+01 1.87687531e-15]
[-7.36920190e-15 -1.06681983e-14 -6.91445380e-15 1.87684470e-15
1.87687531e-15 3.06518000e+01]]
|
[[120.3482 112.9213 112.9216 0. 0. 0. ]
[112.9213 120.3481 112.9219 0. 0. 0. ]
[112.9216 112.9219 120.3489 0. 0. 0. ]
[ 0. 0. 0. 30.6512 0. 0. ]
[ 0. 0. 0. 0. 30.6517 0. ]
[ 0. 0. 0. 0. 0. 30.6518]]
|
mp-12648
|
Ti2Be17
| 19
| 166
| 167.060823
|
Full Formula (Ti2 Be17)
Reduced Formula: Ti2Be17
abc : 5.547986 5.547985 5.547986
angles: 82.821427 82.821429 82.821427
Sites (19)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.836015 0.836015 0.836015
1 Ti 0.163985 0.163985 0.163985
2 Be 0.59877 0.59877 0.59877
3 Be 0.40123 0.40123 0.40123
4 Be 0.5 0.5 0
5 Be 0.5 0 0.5
6 Be 0 0.5 0.5
7 Be 0.5 0.204805 0.795195
8 Be 0.204805 0.795195 0.5
9 Be 0.795195 0.5 0.204805
10 Be 0.5 0.795195 0.204805
11 Be 0.795195 0.204805 0.5
12 Be 0.204805 0.5 0.795195
13 Be 0.340024 0.846372 0.846372
14 Be 0.846372 0.846372 0.340024
15 Be 0.846372 0.340024 0.846372
16 Be 0.153628 0.659976 0.153628
17 Be 0.659976 0.153628 0.153628
18 Be 0.153628 0.153628 0.659976
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ti2Be17
_symmetry_space_group_name_H-M R-3m
_cell_length_a 5.54798547594
_cell_length_b 5.5479852745
_cell_length_c 5.54798547594
_cell_angle_alpha 82.8214247187
_cell_angle_beta 82.8214291744
_cell_angle_gamma 82.8214247187
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural Ti2Be17
_chemical_formula_sum 'Ti2 Be17'
_cell_volume 167.060822575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ti Ti1 1 0.836015 0.836015 0.836015 0 . 1
Ti Ti2 1 0.163985 0.163985 0.163985 0 . 1
Be Be3 1 0.598770 0.598770 0.598770 0 . 1
Be Be4 1 0.401230 0.401230 0.401230 0 . 1
Be Be5 1 0.500000 0.500000 0.000000 0 . 1
Be Be6 1 0.500000 0.000000 0.500000 0 . 1
Be Be7 1 0.000000 0.500000 0.500000 0 . 1
Be Be8 1 0.500000 0.204805 0.795195 0 . 1
Be Be9 1 0.204805 0.795195 0.500000 0 . 1
Be Be10 1 0.795195 0.500000 0.204805 0 . 1
Be Be11 1 0.500000 0.795195 0.204805 0 . 1
Be Be12 1 0.795195 0.204805 0.500000 0 . 1
Be Be13 1 0.204805 0.500000 0.795195 0 . 1
Be Be14 1 0.340024 0.846372 0.846372 0 . 1
Be Be15 1 0.846372 0.846372 0.340024 0 . 1
Be Be16 1 0.846372 0.340024 0.846372 0 . 1
Be Be17 1 0.153628 0.659976 0.153628 0 . 1
Be Be18 1 0.659976 0.153628 0.153628 0 . 1
Be Be19 1 0.153628 0.153628 0.659976 0 . 1
|
Ti2 Be17
1.0
3.669727 -2.118718 3.581101
0.000000 4.237435 3.581101
-3.669727 -2.118718 3.581101
Ti Be
2 17
direct
0.836015 0.836015 0.836015 Ti
0.163985 0.163985 0.163985 Ti
0.598770 0.598770 0.598770 Be
0.401230 0.401230 0.401230 Be
0.500000 0.500000 0.000000 Be
0.500000 0.000000 0.500000 Be
0.000000 0.500000 0.500000 Be
0.500000 0.204805 0.795195 Be
0.204805 0.795195 0.500000 Be
0.795195 0.500000 0.204805 Be
0.500000 0.795195 0.204805 Be
0.795195 0.204805 0.500000 Be
0.204805 0.500000 0.795195 Be
0.340024 0.846372 0.846372 Be
0.846372 0.846372 0.340024 Be
0.846372 0.340024 0.846372 Be
0.153628 0.659976 0.153628 Be
0.659976 0.153628 0.153628 Be
0.153628 0.153628 0.659976 Be
| 0.012494
| 145.789581
| 145.971156
| 146.152732
| 127.13343
| 127.135943
| 127.138457
| 0.084821
|
[[ 3.22391091e-03 -4.32966288e-04 -1.77436646e-04 6.44796699e-05
-6.13562151e-07 -1.37467047e-08]
[-4.32966288e-04 3.21375211e-03 -1.75664812e-04 -6.48073365e-05
8.24004551e-08 1.84616134e-09]
[-1.77436646e-04 -1.75664812e-04 3.00022425e-03 1.06894245e-06
3.37690504e-08 7.56587026e-10]
[ 6.44796699e-05 -6.48073365e-05 1.06894245e-06 6.83734911e-03
-1.22715193e-08 -2.74940283e-10]
[-6.13562151e-07 8.24004551e-08 3.37690504e-08 -1.22715193e-08
6.84150973e-03 1.53282294e-04]
[-1.37467047e-08 1.84616134e-09 7.56587026e-10 -2.74940283e-10
1.53282294e-04 6.98520480e-03]]
|
[[ 3.17298608e+02 4.38615386e+01 2.13344341e+01 -2.57988362e+00
2.78178517e-02 0.00000000e+00]
[ 4.38615386e+01 3.18284729e+02 2.12288439e+01 2.59988415e+00
0.00000000e+00 0.00000000e+00]
[ 2.13344341e+01 2.12288439e+01 3.35813140e+02 -5.24790167e-02
0.00000000e+00 0.00000000e+00]
[-2.57988362e+00 2.59988415e+00 -5.24790167e-02 1.46304493e+02
0.00000000e+00 0.00000000e+00]
[ 2.78178517e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.46238469e+02 -3.20903512e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-3.20903512e+00 1.43230144e+02]]
|
[[ 3.17298608e+02 4.38615386e+01 2.13344341e+01 2.57988362e+00
-2.78178517e-02 0.00000000e+00]
[ 4.38615386e+01 3.18284729e+02 2.12288439e+01 -2.59988415e+00
0.00000000e+00 0.00000000e+00]
[ 2.13344341e+01 2.12288439e+01 3.35813140e+02 5.24790167e-02
0.00000000e+00 0.00000000e+00]
[ 2.57988362e+00 -2.59988415e+00 5.24790167e-02 1.46304493e+02
0.00000000e+00 0.00000000e+00]
[-2.78178517e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.46238469e+02 3.20903512e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.20903512e+00 1.43230144e+02]]
|
mp-1265
|
MgO
| 8
| 225
| 76.960664
|
Full Formula (Mg4 O4)
Reduced Formula: MgO
abc : 4.253596 4.253596 4.253596
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 Mg 0 0 0
1 Mg 0 0.5 0.5
2 Mg 0.5 0 0.5
3 Mg 0.5 0.5 0
4 O 0 0.5 0
5 O 0 0 0.5
6 O 0.5 0.5 0.5
7 O 0.5 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MgO
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.2535963
_cell_length_b 4.2535963
_cell_length_c 4.2535963
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg4 O4'
_cell_volume 76.9606644533
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mg Mg1 1 0.000000 0.000000 0.000000 0 . 1
Mg Mg2 1 0.000000 0.500000 0.500000 0 . 1
Mg Mg3 1 0.500000 0.000000 0.500000 0 . 1
Mg Mg4 1 0.500000 0.500000 0.000000 0 . 1
O O5 1 0.000000 0.500000 0.000000 0 . 1
O O6 1 0.000000 0.000000 0.500000 0 . 1
O O7 1 0.500000 0.500000 0.500000 0 . 1
O O8 1 0.500000 0.000000 0.000000 0 . 1
|
Mg4 O4
1.0
4.253596 0.000000 0.000000
0.000000 4.253596 0.000000
0.000000 0.000000 4.253596
Mg O
4 4
direct
0.000000 0.000000 0.000000 Mg
0.000000 0.500000 0.500000 Mg
0.500000 0.000000 0.500000 Mg
0.500000 0.500000 0.000000 Mg
0.000000 0.500000 0.000000 O
0.000000 0.000000 0.500000 O
0.500000 0.500000 0.500000 O
0.500000 0.000000 0.000000 O
| 0.231529
| 116.027247
| 118.713619
| 121.399992
| 151.497434
| 151.497434
| 151.497434
| 0.189343
|
[[ 0.00437895 -0.00108936 -0.00108936 0. 0. 0. ]
[-0.00108936 0.00437898 -0.00108936 0. 0. 0. ]
[-0.00108936 -0.00108936 0.00437902 0. 0. 0. ]
[ 0. 0. 0. 0.00707332 0. 0. ]
[ 0. 0. 0. 0. 0.0070733 0. ]
[ 0. 0. 0. 0. 0. 0.00707333]]
|
[[273.41358258 90.54104446 90.540576 0. 0.
0. ]
[ 90.54104446 273.41131315 90.54001067 0. 0.
0. ]
[ 90.540576 90.54001067 273.40874868 0. 0.
0. ]
[ 0. 0. 0. 141.37641775 0.
0. ]
[ 0. 0. 0. 0. 141.37665668
0. ]
[ 0. 0. 0. 0. 0.
141.37621405]]
|
[[273.41358258 90.54104446 90.540576 0. 0.
0. ]
[ 90.54104446 273.41131315 90.54001067 0. 0.
0. ]
[ 90.540576 90.54001067 273.40874868 0. 0.
0. ]
[ 0. 0. 0. 141.37641775 0.
0. ]
[ 0. 0. 0. 0. 141.37665668
0. ]
[ 0. 0. 0. 0. 0.
141.37621405]]
|
mp-12657
|
HfAl2
| 12
| 194
| 208.081125
|
Full Formula (Hf4 Al8)
Reduced Formula: HfAl2
abc : 5.254874 5.254873 8.701168
angles: 90.000000 90.000000 120.000008
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.333333 0.666667 0.436017
1 Hf 0.666667 0.333333 0.936017
2 Hf 0.666667 0.333333 0.563983
3 Hf 0.333333 0.666667 0.063983
4 Al 0.170826 0.341652 0.75
5 Al 0.829174 0.170826 0.25
6 Al 0.341652 0.170826 0.25
7 Al 0.658348 0.829174 0.75
8 Al 0 0 0
9 Al 0 0 0.5
10 Al 0.829174 0.658348 0.25
11 Al 0.170826 0.829174 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_HfAl2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.25487363
_cell_length_b 5.25487313258
_cell_length_c 8.70116807
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000003194
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural HfAl2
_chemical_formula_sum 'Hf4 Al8'
_cell_volume 208.081124943
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.333333 0.666667 0.436017 0 . 1
Hf Hf2 1 0.666667 0.333333 0.936017 0 . 1
Hf Hf3 1 0.666667 0.333333 0.563983 0 . 1
Hf Hf4 1 0.333333 0.666667 0.063983 0 . 1
Al Al5 1 0.170826 0.341652 0.750000 0 . 1
Al Al6 1 0.829174 0.170826 0.250000 0 . 1
Al Al7 1 0.341652 0.170826 0.250000 0 . 1
Al Al8 1 0.658348 0.829174 0.750000 0 . 1
Al Al9 1 0.000000 0.000000 0.000000 0 . 1
Al Al10 1 0.000000 0.000000 0.500000 0 . 1
Al Al11 1 0.829174 0.658348 0.250000 0 . 1
Al Al12 1 0.170826 0.829174 0.750000 0 . 1
|
Hf4 Al8
1.0
5.254874 0.000000 0.000000
-2.627437 4.550853 0.000000
0.000000 0.000000 8.701168
Hf Al
4 8
direct
0.333333 0.666667 0.436017 Hf
0.666667 0.333333 0.936017 Hf
0.666667 0.333333 0.563983 Hf
0.333333 0.666667 0.063983 Hf
0.170826 0.341652 0.750000 Al
0.829174 0.170826 0.250000 Al
0.341652 0.170826 0.250000 Al
0.658348 0.829174 0.750000 Al
0.000000 0.000000 0.000000 Al
0.000000 0.000000 0.500000 Al
0.829174 0.658348 0.250000 Al
0.170826 0.829174 0.750000 Al
| 0.038644
| 87.264722
| 87.596573
| 87.928423
| 120.238146
| 120.275181
| 120.312216
| 0.206984
|
[[ 0.00451131 -0.00062493 -0.00119007 0. 0. 0. ]
[-0.00062493 0.00451982 -0.00119471 0. 0. 0. ]
[-0.00119007 -0.00119471 0.00530511 0. 0. 0. ]
[ 0. 0. 0. 0.01190368 0. 0. ]
[ 0. 0. 0. 0. 0.01188684 0. ]
[ 0. 0. 0. 0. 0. 0.01037848]]
|
[[246.50113672 51.78072599 66.95750988 0. 0.
0. ]
[ 51.78072599 246.12867793 67.04377321 0. 0.
0. ]
[ 66.95750988 67.04377321 218.61611181 0. 0.
0. ]
[ 0. 0. 0. 84.00763618 0.
0. ]
[ 0. 0. 0. 0. 84.12664558
0. ]
[ 0. 0. 0. 0. 0.
96.35319637]]
|
[[246.50113672 51.78072599 66.95750988 0. 0.
0. ]
[ 51.78072599 246.12867793 67.04377321 0. 0.
0. ]
[ 66.95750988 67.04377321 218.61611181 0. 0.
0. ]
[ 0. 0. 0. 84.00763618 0.
0. ]
[ 0. 0. 0. 0. 84.12664558
0. ]
[ 0. 0. 0. 0. 0.
96.35319637]]
|
mp-12659
|
Mn2Nb
| 12
| 194
| 159.370783
|
Full Formula (Mn8 Nb4)
Reduced Formula: Mn2Nb
abc : 4.820587 4.820588 7.919141
angles: 90.000000 90.000000 119.999998
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0.171311 0.828689 0.25
1 Mn 0.828689 0.657378 0.75
2 Mn 0.342622 0.171311 0.75
3 Mn 0.657378 0.828689 0.25
4 Mn 0 0 0
5 Mn 0 0 0.5
6 Mn 0.828689 0.171311 0.75
7 Mn 0.171311 0.342622 0.25
8 Nb 0.333333 0.666667 0.563101
9 Nb 0.666667 0.333333 0.063101
10 Nb 0.666667 0.333333 0.436899
11 Nb 0.333333 0.666667 0.936899
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Mn2Nb
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.82058733
_cell_length_b 4.82058800392
_cell_length_c 7.91914113
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999995307
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Mn2Nb
_chemical_formula_sum 'Mn8 Nb4'
_cell_volume 159.370782737
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mn Mn1 1 0.171311 0.828689 0.250000 0 . 1
Mn Mn2 1 0.828689 0.657378 0.750000 0 . 1
Mn Mn3 1 0.342622 0.171311 0.750000 0 . 1
Mn Mn4 1 0.657378 0.828689 0.250000 0 . 1
Mn Mn5 1 0.000000 0.000000 0.000000 0 . 1
Mn Mn6 1 0.000000 0.000000 0.500000 0 . 1
Mn Mn7 1 0.828689 0.171311 0.750000 0 . 1
Mn Mn8 1 0.171311 0.342622 0.250000 0 . 1
Nb Nb9 1 0.333333 0.666667 0.563101 0 . 1
Nb Nb10 1 0.666667 0.333333 0.063101 0 . 1
Nb Nb11 1 0.666667 0.333333 0.436899 0 . 1
Nb Nb12 1 0.333333 0.666667 0.936899 0 . 1
|
Mn8 Nb4
1.0
4.820587 0.000000 0.000000
-2.410294 4.174752 0.000000
0.000000 0.000000 7.919141
Mn Nb
8 4
direct
0.171311 0.828689 0.250000 Mn
0.828689 0.657378 0.750000 Mn
0.342622 0.171311 0.750000 Mn
0.657378 0.828689 0.250000 Mn
0.000000 0.000000 0.000000 Mn
0.000000 0.000000 0.500000 Mn
0.828689 0.171311 0.750000 Mn
0.171311 0.342622 0.250000 Mn
0.333333 0.666667 0.563101 Nb
0.666667 0.333333 0.063101 Nb
0.666667 0.333333 0.436899 Nb
0.333333 0.666667 0.936899 Nb
| 0.106565
| 73.820797
| 74.590157
| 75.359517
| 232.423818
| 232.69634
| 232.968863
| 0.355198
|
[[ 5.06235982e-03 -2.55215046e-03 -1.19446626e-03 0.00000000e+00
0.00000000e+00 -5.39251757e-06]
[-2.55215046e-03 5.10856338e-03 -1.18681011e-03 0.00000000e+00
0.00000000e+00 -5.91802973e-06]
[-1.19446626e-03 -1.18681011e-03 3.99841550e-03 0.00000000e+00
0.00000000e+00 -5.72296486e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.39275735e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.39214305e-02 0.00000000e+00]
[-5.39251757e-06 -5.91802973e-06 -5.72296486e-06 0.00000000e+00
0.00000000e+00 1.44122324e-02]]
|
[[3.41393843e+02 2.08634881e+02 1.63913682e+02 0.00000000e+00
0.00000000e+00 2.78496200e-01]
[2.08634881e+02 3.37750232e+02 1.62577982e+02 0.00000000e+00
0.00000000e+00 2.81310427e-01]
[1.63913682e+02 1.62577982e+02 3.47322603e+02 0.00000000e+00
0.00000000e+00 2.66007630e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 7.18000157e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.18316984e+01 0.00000000e+00]
[2.78496200e-01 2.81310427e-01 2.66007630e-01 0.00000000e+00
0.00000000e+00 6.93858285e+01]]
|
[[3.41393843e+02 2.08634881e+02 1.63913682e+02 0.00000000e+00
0.00000000e+00 2.78496200e-01]
[2.08634881e+02 3.37750232e+02 1.62577982e+02 0.00000000e+00
0.00000000e+00 2.81310427e-01]
[1.63913682e+02 1.62577982e+02 3.47322603e+02 0.00000000e+00
0.00000000e+00 2.66007630e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 7.18000157e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.18316984e+01 0.00000000e+00]
[2.78496200e-01 2.81310427e-01 2.66007630e-01 0.00000000e+00
0.00000000e+00 6.93858285e+01]]
|
mp-12666
|
Be12Pd
| 26
| 139
| 221.674219
|
Full Formula (Be24 Pd2)
Reduced Formula: Be12Pd
abc : 7.272495 7.272495 4.191296
angles: 90.000000 90.000000 90.000000
Sites (26)
# SP a b c
--- ---- -------- -------- ----
0 Be 0.25 0.25 0.75
1 Be 0.75 0.25 0.75
2 Be 0.75 0.25 0.25
3 Be 0.25 0.25 0.25
4 Be 0.651819 0 0
5 Be 0 0.651819 0
6 Be 0 0.348181 0
7 Be 0.348181 0 0
8 Be 0.225364 0 0.5
9 Be 0 0.225364 0.5
10 Be 0 0.774636 0.5
11 Be 0.774636 0 0.5
12 Be 0.75 0.75 0.25
13 Be 0.25 0.75 0.25
14 Be 0.25 0.75 0.75
15 Be 0.75 0.75 0.75
16 Be 0.151819 0.5 0.5
17 Be 0.5 0.151819 0.5
18 Be 0.5 0.848181 0.5
19 Be 0.848181 0.5 0.5
20 Be 0.725364 0.5 0
21 Be 0.5 0.725364 0
22 Be 0.5 0.274636 0
23 Be 0.274636 0.5 0
24 Pd 0 0 0
25 Pd 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Be12Pd
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 7.27249487
_cell_length_b 7.27249487
_cell_length_c 4.19129607
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural Be12Pd
_chemical_formula_sum 'Be24 Pd2'
_cell_volume 221.674219129
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Be Be1 1 0.250000 0.250000 0.750000 0 . 1
Be Be2 1 0.750000 0.250000 0.750000 0 . 1
Be Be3 1 0.750000 0.250000 0.250000 0 . 1
Be Be4 1 0.250000 0.250000 0.250000 0 . 1
Be Be5 1 0.651819 0.000000 0.000000 0 . 1
Be Be6 1 0.000000 0.651819 0.000000 0 . 1
Be Be7 1 0.000000 0.348181 0.000000 0 . 1
Be Be8 1 0.348181 0.000000 0.000000 0 . 1
Be Be9 1 0.225364 0.000000 0.500000 0 . 1
Be Be10 1 0.000000 0.225364 0.500000 0 . 1
Be Be11 1 0.000000 0.774636 0.500000 0 . 1
Be Be12 1 0.774636 0.000000 0.500000 0 . 1
Be Be13 1 0.750000 0.750000 0.250000 0 . 1
Be Be14 1 0.250000 0.750000 0.250000 0 . 1
Be Be15 1 0.250000 0.750000 0.750000 0 . 1
Be Be16 1 0.750000 0.750000 0.750000 0 . 1
Be Be17 1 0.151819 0.500000 0.500000 0 . 1
Be Be18 1 0.500000 0.151819 0.500000 0 . 1
Be Be19 1 0.500000 0.848181 0.500000 0 . 1
Be Be20 1 0.848181 0.500000 0.500000 0 . 1
Be Be21 1 0.725364 0.500000 0.000000 0 . 1
Be Be22 1 0.500000 0.725364 0.000000 0 . 1
Be Be23 1 0.500000 0.274636 0.000000 0 . 1
Be Be24 1 0.274636 0.500000 0.000000 0 . 1
Pd Pd25 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd26 1 0.500000 0.500000 0.500000 0 . 1
|
Be24 Pd2
1.0
7.272495 0.000000 0.000000
0.000000 7.272495 0.000000
0.000000 0.000000 4.191296
Be Pd
24 2
direct
0.250000 0.250000 0.750000 Be
0.750000 0.250000 0.750000 Be
0.750000 0.250000 0.250000 Be
0.250000 0.250000 0.250000 Be
0.651819 0.000000 0.000000 Be
0.000000 0.651819 0.000000 Be
0.000000 0.348181 0.000000 Be
0.348181 0.000000 0.000000 Be
0.225364 0.000000 0.500000 Be
0.000000 0.225364 0.500000 Be
0.000000 0.774636 0.500000 Be
0.774636 0.000000 0.500000 Be
0.750000 0.750000 0.250000 Be
0.250000 0.750000 0.250000 Be
0.250000 0.750000 0.750000 Be
0.750000 0.750000 0.750000 Be
0.151819 0.500000 0.500000 Be
0.500000 0.151819 0.500000 Be
0.500000 0.848181 0.500000 Be
0.848181 0.500000 0.500000 Be
0.725364 0.500000 0.000000 Be
0.500000 0.725364 0.000000 Be
0.500000 0.274636 0.000000 Be
0.274636 0.500000 0.000000 Be
0.000000 0.000000 0.000000 Pd
0.500000 0.500000 0.500000 Pd
| 2.299064
| 63.083713
| 77.580705
| 92.077697
| 124.056352
| 124.118871
| 124.181389
| 0.241362
|
[[ 3.25931027e-03 -3.42025742e-04 -3.00917877e-04 2.92810075e-06
-3.11763400e-07 0.00000000e+00]
[-3.42025742e-04 3.25975338e-03 -3.00915973e-04 -3.07269253e-07
2.97133131e-06 0.00000000e+00]
[-3.00917877e-04 -3.00915973e-04 3.42950837e-03 -2.70338750e-07
-2.74291012e-07 0.00000000e+00]
[ 2.92810075e-06 -3.07269253e-07 -2.70338750e-07 2.79535926e-02
-2.80082155e-10 0.00000000e+00]
[-3.11763400e-07 2.97133131e-06 -2.74291012e-07 -2.80082155e-10
2.79541391e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.82878648e-03]]
|
[[ 3.13388745e+02 3.57095775e+01 3.06311687e+01 -3.21382867e-02
0.00000000e+00 0.00000000e+00]
[ 3.57095775e+01 3.13345766e+02 3.06272433e+01 0.00000000e+00
-3.26077067e-02 0.00000000e+00]
[ 3.06311687e+01 3.06272433e+01 2.96962008e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-3.21382867e-02 0.00000000e+00 0.00000000e+00 3.57735804e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 -3.26077067e-02 0.00000000e+00 0.00000000e+00
3.57728812e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.13265849e+02]]
|
[[ 3.13388745e+02 3.57095775e+01 3.06311687e+01 -3.21382867e-02
0.00000000e+00 0.00000000e+00]
[ 3.57095775e+01 3.13345766e+02 3.06272433e+01 0.00000000e+00
-3.26077067e-02 0.00000000e+00]
[ 3.06311687e+01 3.06272433e+01 2.96962008e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-3.21382867e-02 0.00000000e+00 0.00000000e+00 3.57735804e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 -3.26077067e-02 0.00000000e+00 0.00000000e+00
3.57728812e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.13265849e+02]]
|
mp-12674
|
MnAu
| 2
| 221
| 33.526606
|
Full Formula (Mn1 Au1)
Reduced Formula: MnAu
abc : 3.224506 3.224506 3.224506
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Mn 0.5 0.5 0.5
1 Au 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MnAu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.22450605
_cell_length_b 3.22450605
_cell_length_c 3.22450605
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural MnAu
_chemical_formula_sum 'Mn1 Au1'
_cell_volume 33.5266058193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mn Mn1 1 0.500000 0.500000 0.500000 0 . 1
Au Au2 1 0.000000 0.000000 0.000000 0 . 1
|
Mn1 Au1
1.0
3.224506 0.000000 0.000000
0.000000 3.224506 0.000000
0.000000 0.000000 3.224506
Mn Au
1 1
direct
0.500000 0.500000 0.500000 Mn
0.000000 0.000000 0.000000 Au
| 8.743153
| 15.644516
| 29.322756
| 43.000996
| 115.999705
| 115.999705
| 115.999705
| 0.383431
|
[[ 0.04674073 -0.02193393 -0.02193358 0. 0. 0. ]
[-0.02193393 0.04674184 -0.02193402 0. 0. 0. ]
[-0.02193358 -0.02193402 0.04674121 0. 0. 0. ]
[ 0. 0. 0. 0.01496683 0. 0. ]
[ 0. 0. 0. 0. 0.01496677 0. ]
[ 0. 0. 0. 0. 0. 0.0149668 ]]
|
[[125.70852363 111.14601254 111.14639562 0. 0.
0. ]
[111.14601254 125.70608787 111.1453878 0. 0.
0. ]
[111.14639562 111.1453878 125.70713729 0. 0.
0. ]
[ 0. 0. 0. 66.81442721 0.
0. ]
[ 0. 0. 0. 0. 66.81466272
0. ]
[ 0. 0. 0. 0. 0.
66.81457027]]
|
[[125.70852363 111.14601254 111.14639562 0. 0.
0. ]
[111.14601254 125.70608787 111.1453878 0. 0.
0. ]
[111.14639562 111.1453878 125.70713729 0. 0.
0. ]
[ 0. 0. 0. 66.81442721 0.
0. ]
[ 0. 0. 0. 0. 66.81466272
0. ]
[ 0. 0. 0. 0. 0.
66.81457027]]
|
mp-12675
|
MnAu
| 2
| 221
| 33.526077
|
Full Formula (Mn1 Au1)
Reduced Formula: MnAu
abc : 3.226569 3.226569 3.220333
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Mn 0.5 0.5 0.5
1 Au 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MnAu
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.22656922
_cell_length_b 3.22656922
_cell_length_c 3.22033291
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 123
_chemical_formula_structural MnAu
_chemical_formula_sum 'Mn1 Au1'
_cell_volume 33.5260774017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mn Mn1 1 0.500000 0.500000 0.500000 0 . 1
Au Au2 1 0.000000 0.000000 0.000000 0 . 1
|
Mn1 Au1
1.0
3.226569 0.000000 0.000000
0.000000 3.226569 0.000000
0.000000 0.000000 3.220333
Mn Au
1 1
direct
0.500000 0.500000 0.500000 Mn
0.000000 0.000000 0.000000 Au
| 5.6162
| 20.791003
| 32.467616
| 44.144228
| 116.305425
| 116.306293
| 116.30716
| 0.372304
|
[[ 0.03426586 -0.01671923 -0.01464901 0. 0. 0. ]
[-0.01671923 0.03426751 -0.01465063 0. 0. 0. ]
[-0.01464901 -0.01465063 0.03210241 0. 0. 0. ]
[ 0. 0. 0. 0.01499948 0. 0. ]
[ 0. 0. 0. 0. 0.01499943 0. ]
[ 0. 0. 0. 0. 0. 0.0149502 ]]
|
[[129.51949473 109.9058292 109.2603951 0. 0.
0. ]
[109.9058292 129.51868692 109.26101682 0. 0.
0. ]
[109.2603951 109.26101682 130.87177556 0. 0.
0. ]
[ 0. 0. 0. 66.66898162 0.
0. ]
[ 0. 0. 0. 0. 66.66918588
0. ]
[ 0. 0. 0. 0. 0.
66.88873406]]
|
[[129.51949473 109.9058292 109.2603951 0. 0.
0. ]
[109.9058292 129.51868692 109.26101682 0. 0.
0. ]
[109.2603951 109.26101682 130.87177556 0. 0.
0. ]
[ 0. 0. 0. 66.66898162 0.
0. ]
[ 0. 0. 0. 0. 66.66918588
0. ]
[ 0. 0. 0. 0. 0.
66.88873406]]
|
mp-12678
|
TaMn2
| 12
| 194
| 158.394958
|
Full Formula (Ta4 Mn8)
Reduced Formula: TaMn2
abc : 4.809141 4.809141 7.908166
angles: 90.000000 90.000000 119.999996
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ta 0.333333 0.666667 0.936462
1 Ta 0.666667 0.333333 0.436462
2 Ta 0.666667 0.333333 0.063538
3 Ta 0.333333 0.666667 0.563538
4 Mn 0 0 0
5 Mn 0 0 0.5
6 Mn 0.828158 0.171842 0.75
7 Mn 0.171842 0.343686 0.25
8 Mn 0.656314 0.828158 0.25
9 Mn 0.343686 0.171842 0.75
10 Mn 0.828158 0.656314 0.75
11 Mn 0.171842 0.828158 0.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_TaMn2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.80914068
_cell_length_b 4.8091405161
_cell_length_c 7.90816604
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001127
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural TaMn2
_chemical_formula_sum 'Ta4 Mn8'
_cell_volume 158.394958399
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ta Ta1 1 0.333333 0.666667 0.936462 0 . 1
Ta Ta2 1 0.666667 0.333333 0.436462 0 . 1
Ta Ta3 1 0.666667 0.333333 0.063538 0 . 1
Ta Ta4 1 0.333333 0.666667 0.563538 0 . 1
Mn Mn5 1 0.000000 0.000000 0.000000 0 . 1
Mn Mn6 1 0.000000 0.000000 0.500000 0 . 1
Mn Mn7 1 0.828158 0.171842 0.750000 0 . 1
Mn Mn8 1 0.171842 0.343686 0.250000 0 . 1
Mn Mn9 1 0.656314 0.828158 0.250000 0 . 1
Mn Mn10 1 0.343686 0.171842 0.750000 0 . 1
Mn Mn11 1 0.828158 0.656314 0.750000 0 . 1
Mn Mn12 1 0.171842 0.828158 0.250000 0 . 1
|
Ta4 Mn8
1.0
4.809141 0.000000 0.000000
-2.404570 4.164838 0.000000
0.000000 0.000000 7.908166
Ta Mn
4 8
direct
0.333333 0.666667 0.936462 Ta
0.666667 0.333333 0.436462 Ta
0.666667 0.333333 0.063538 Ta
0.333333 0.666667 0.563538 Ta
0.000000 0.000000 0.000000 Mn
0.000000 0.000000 0.500000 Mn
0.828158 0.171842 0.750000 Mn
0.171842 0.343686 0.250000 Mn
0.656314 0.828158 0.250000 Mn
0.343686 0.171842 0.750000 Mn
0.828158 0.656314 0.750000 Mn
0.171842 0.828158 0.250000 Mn
| 0.083418
| 87.664634
| 88.387577
| 89.110519
| 242.484737
| 242.600072
| 242.715406
| 0.33756
|
[[ 4.20351003e-03 -1.88949560e-03 -9.91809589e-04 0.00000000e+00
0.00000000e+00 8.32462486e-06]
[-1.88949560e-03 4.20084108e-03 -9.90949997e-04 0.00000000e+00
0.00000000e+00 6.01042454e-06]
[-9.91809589e-04 -9.90949997e-04 3.46413017e-03 0.00000000e+00
0.00000000e+00 7.57386094e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.18342816e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.18271773e-02 0.00000000e+00]
[ 8.32462486e-06 6.01042454e-06 7.57386094e-06 0.00000000e+00
0.00000000e+00 1.23864352e-02]]
|
[[368.47211013 204.41573665 163.97286008 0. 0.
-0.44709596]
[204.41573665 368.67654836 163.99056585 0. 0.
-0.41655477]
[163.97286008 163.99056585 382.53167426 0. 0.
-0.4236818 ]
[ 0. 0. 0. 84.50027069 0.
0. ]
[ 0. 0. 0. 0. 84.55102798
0. ]
[ -0.44709596 -0.41655477 -0.4236818 0. 0.
80.73423998]]
|
[[368.47211013 204.41573665 163.97286008 0. 0.
-0.44709596]
[204.41573665 368.67654836 163.99056585 0. 0.
-0.41655477]
[163.97286008 163.99056585 382.53167426 0. 0.
-0.4236818 ]
[ 0. 0. 0. 84.50027069 0.
0. ]
[ 0. 0. 0. 0. 84.55102798
0. ]
[ -0.44709596 -0.41655477 -0.4236818 0. 0.
80.73423998]]
|
mp-12693
|
Mg2Rh
| 6
| 139
| 104.037774
|
Full Formula (Mg4 Rh2)
Reduced Formula: Mg2Rh
abc : 3.221168 3.221168 10.026846
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Mg 0.5 0.5 0.144105
1 Mg 0.5 0.5 0.855895
2 Mg 0 0 0.644105
3 Mg 0 0 0.355895
4 Rh 0 0 0
5 Rh 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Mg2Rh
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.22116784
_cell_length_b 3.22116784
_cell_length_c 10.02684592
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural Mg2Rh
_chemical_formula_sum 'Mg4 Rh2'
_cell_volume 104.037773713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mg Mg1 1 0.500000 0.500000 0.144105 0 . 1
Mg Mg2 1 0.500000 0.500000 0.855895 0 . 1
Mg Mg3 1 0.000000 0.000000 0.644105 0 . 1
Mg Mg4 1 0.000000 0.000000 0.355895 0 . 1
Rh Rh5 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh6 1 0.500000 0.500000 0.500000 0 . 1
|
Mg4 Rh2
1.0
3.221168 0.000000 0.000000
0.000000 3.221168 0.000000
0.000000 0.000000 10.026846
Mg Rh
4 2
direct
0.500000 0.500000 0.144105 Mg
0.500000 0.500000 0.855895 Mg
0.000000 0.000000 0.644105 Mg
0.000000 0.000000 0.355895 Mg
0.000000 0.000000 0.000000 Rh
0.500000 0.500000 0.500000 Rh
| 2.652374
| 32.308637
| 39.872414
| 47.43619
| 56.677736
| 65.498864
| 74.319991
| 0.246969
|
[[ 0.01092149 -0.00059146 -0.00976568 0. 0. 0. ]
[-0.00059146 0.01092088 -0.00976453 0. 0. 0. ]
[-0.00976568 -0.00976453 0.03604458 0. 0. 0. ]
[ 0. 0. 0. 0.01731676 0. 0. ]
[ 0. 0. 0. 0. 0.01731672 0. ]
[ 0. 0. 0. 0. 0. 0.01611242]]
|
[[142.66357192 55.80244218 53.76926807 0. 0.
0. ]
[ 55.80244218 142.66333146 53.7664412 0. 0.
0. ]
[ 53.76926807 53.7664412 56.87671119 0. 0.
0. ]
[ 0. 0. 0. 57.74753936 0.
0. ]
[ 0. 0. 0. 0. 57.74765304
0. ]
[ 0. 0. 0. 0. 0.
62.06393649]]
|
[[142.66357192 55.80244218 53.76926807 0. 0.
0. ]
[ 55.80244218 142.66333146 53.7664412 0. 0.
0. ]
[ 53.76926807 53.7664412 56.87671119 0. 0.
0. ]
[ 0. 0. 0. 57.74753936 0.
0. ]
[ 0. 0. 0. 0. 57.74765304
0. ]
[ 0. 0. 0. 0. 0.
62.06393649]]
|
mp-12696
|
YMgPd
| 9
| 189
| 197.850859
|
Full Formula (Y3 Mg3 Pd3)
Reduced Formula: YMgPd
abc : 7.497414 7.497415 4.064286
angles: 90.000000 90.000000 120.000007
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Y 0.412005 0.412005 0.5
1 Y 1 0.587995 0.5
2 Y 0.587995 1 0.5
3 Mg 0.75487 0.75487 0
4 Mg 0.24513 0 0
5 Mg 0 0.24513 0
6 Pd 0.666667 0.333333 0
7 Pd 0.333333 0.666667 0
8 Pd 0 0 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YMgPd
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.49741437
_cell_length_b 7.49741460767
_cell_length_c 4.06428618
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000003408
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural YMgPd
_chemical_formula_sum 'Y3 Mg3 Pd3'
_cell_volume 197.850858726
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.412005 0.412005 0.500000 0 . 1
Y Y2 1 1.000000 0.587995 0.500000 0 . 1
Y Y3 1 0.587995 1.000000 0.500000 0 . 1
Mg Mg4 1 0.754870 0.754870 0.000000 0 . 1
Mg Mg5 1 0.245130 0.000000 0.000000 0 . 1
Mg Mg6 1 0.000000 0.245130 0.000000 0 . 1
Pd Pd7 1 0.666667 0.333333 0.000000 0 . 1
Pd Pd8 1 0.333333 0.666667 0.000000 0 . 1
Pd Pd9 1 0.000000 0.000000 0.500000 0 . 1
|
Y3 Mg3 Pd3
1.0
7.497414 0.000000 0.000000
-3.748708 6.492951 0.000000
0.000000 0.000000 4.064286
Y Mg Pd
3 3 3
direct
0.412005 0.412005 0.500000 Y
1.000000 0.587995 0.500000 Y
0.587995 1.000000 0.500000 Y
0.754870 0.754870 0.000000 Mg
0.245130 0.000000 0.000000 Mg
0.000000 0.245130 0.000000 Mg
0.666667 0.333333 0.000000 Pd
0.333333 0.666667 0.000000 Pd
0.000000 0.000000 0.500000 Pd
| 0.447253
| 19.48367
| 20.354246
| 21.224821
| 70.165863
| 70.180932
| 70.196001
| 0.367771
|
[[ 0.02173866 -0.00580076 -0.01139305 0. 0. 0. ]
[-0.00580076 0.02184978 -0.01149276 0. 0. 0. ]
[-0.01139305 -0.01149276 0.02803665 0. 0. 0. ]
[ 0. 0. 0. 0.03602616 0. 0. ]
[ 0. 0. 0. 0. 0.03582346 0. ]
[ 0. 0. 0. 0. 0. 0.05102666]]
|
[[93.35651387 57.03679191 61.31708877 0. 0. 0. ]
[57.03679191 93.19458412 61.37988486 0. 0. 0. ]
[61.31708877 61.37988486 85.74537674 0. 0. 0. ]
[ 0. 0. 0. 27.75760654 0. 0. ]
[ 0. 0. 0. 0. 27.91466533 0. ]
[ 0. 0. 0. 0. 0. 19.59759865]]
|
[[93.35651387 57.03679191 61.31708877 0. 0. 0. ]
[57.03679191 93.19458412 61.37988486 0. 0. 0. ]
[61.31708877 61.37988486 85.74537674 0. 0. 0. ]
[ 0. 0. 0. 27.75760654 0. 0. ]
[ 0. 0. 0. 0. 27.91466533 0. ]
[ 0. 0. 0. 0. 0. 19.59759865]]
|
mp-12697
|
Sc(MnSn)6
| 13
| 191
| 227.154538
|
Full Formula (Sc1 Mn6 Sn6)
Reduced Formula: Sc(MnSn)6
abc : 5.411401 5.411401 8.957182
angles: 90.000000 90.000000 119.999994
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0 0 0
1 Mn 0.5 0 0.752134
2 Mn 0.5 0.5 0.752134
3 Mn 0 0.5 0.752134
4 Mn 0.5 0 0.247866
5 Mn 0.5 0.5 0.247866
6 Mn 0 0.5 0.247866
7 Sn 0 0 0.672827
8 Sn 0 0 0.327173
9 Sn 0.333333 0.666667 0.5
10 Sn 0.666667 0.333333 0.5
11 Sn 0.333333 0.666667 0
12 Sn 0.666667 0.333333 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sc(MnSn)6
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 5.41140061
_cell_length_b 5.41140060645
_cell_length_c 8.95718177
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999397
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural Sc(MnSn)6
_chemical_formula_sum 'Sc1 Mn6 Sn6'
_cell_volume 227.154538246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.000000 0.000000 0.000000 0 . 1
Mn Mn2 1 0.500000 0.000000 0.752134 0 . 1
Mn Mn3 1 0.500000 0.500000 0.752134 0 . 1
Mn Mn4 1 0.000000 0.500000 0.752134 0 . 1
Mn Mn5 1 0.500000 0.000000 0.247866 0 . 1
Mn Mn6 1 0.500000 0.500000 0.247866 0 . 1
Mn Mn7 1 0.000000 0.500000 0.247866 0 . 1
Sn Sn8 1 0.000000 0.000000 0.672827 0 . 1
Sn Sn9 1 0.000000 0.000000 0.327173 0 . 1
Sn Sn10 1 0.333333 0.666667 0.500000 0 . 1
Sn Sn11 1 0.666667 0.333333 0.500000 0 . 1
Sn Sn12 1 0.333333 0.666667 0.000000 0 . 1
Sn Sn13 1 0.666667 0.333333 0.000000 0 . 1
|
Sc1 Mn6 Sn6
1.0
5.411401 0.000000 0.000000
-2.705700 4.686411 0.000000
0.000000 0.000000 8.957182
Sc Mn Sn
1 6 6
direct
0.000000 0.000000 0.000000 Sc
0.500000 0.000000 0.752134 Mn
0.500000 0.500000 0.752134 Mn
0.000000 0.500000 0.752134 Mn
0.500000 0.000000 0.247866 Mn
0.500000 0.500000 0.247866 Mn
0.000000 0.500000 0.247866 Mn
0.000000 0.000000 0.672827 Sn
0.000000 0.000000 0.327173 Sn
0.333333 0.666667 0.500000 Sn
0.666667 0.333333 0.500000 Sn
0.333333 0.666667 0.000000 Sn
0.666667 0.333333 0.000000 Sn
| 0.219238
| 68.675587
| 70.177633
| 71.67968
| 112.497059
| 112.526406
| 112.555754
| 0.24184
|
[[ 5.04715977e-03 -1.33752765e-03 -8.14245249e-04 0.00000000e+00
0.00000000e+00 4.90321796e-07]
[-1.33752765e-03 5.04099290e-03 -8.02552946e-04 0.00000000e+00
0.00000000e+00 4.83280931e-07]
[-8.14245249e-04 -8.02552946e-04 4.70962033e-03 0.00000000e+00
0.00000000e+00 -2.83603681e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.81821120e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.81877019e-02 0.00000000e+00]
[ 4.90321796e-07 4.83280931e-07 -2.83603681e-06 0.00000000e+00
0.00000000e+00 1.27667970e-02]]
|
[[2.24115132e+02 6.74635437e+01 5.02434868e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[6.74635437e+01 2.24213517e+02 4.98713425e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[5.02434868e+01 4.98713425e+01 2.29516388e+02 0.00000000e+00
0.00000000e+00 4.71676317e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 5.49991113e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.49822077e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 4.71676317e-02 0.00000000e+00
0.00000000e+00 7.83281924e+01]]
|
[[2.24115132e+02 6.74635437e+01 5.02434868e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[6.74635437e+01 2.24213517e+02 4.98713425e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[5.02434868e+01 4.98713425e+01 2.29516388e+02 0.00000000e+00
0.00000000e+00 4.71676317e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 5.49991113e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.49822077e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 4.71676317e-02 0.00000000e+00
0.00000000e+00 7.83281924e+01]]
|
mp-12699
|
Ca3Au4
| 14
| 148
| 335.521749
|
Full Formula (Ca6 Au8)
Reduced Formula: Ca3Au4
abc : 8.297261 8.297261 8.297262
angles: 114.436367 114.436378 114.436375
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.399914 0.280864 0.026139
1 Ca 0.026139 0.399914 0.280864
2 Ca 0.280864 0.026139 0.399914
3 Ca 0.600086 0.719136 0.973861
4 Ca 0.973861 0.600086 0.719136
5 Ca 0.719136 0.973861 0.600086
6 Au 0.055604 0.221571 0.554773
7 Au 0.221571 0.554773 0.055604
8 Au 0.554773 0.055604 0.221571
9 Au 0.778429 0.445227 0.944396
10 Au 0.944396 0.778429 0.445227
11 Au 0.445227 0.944396 0.778429
12 Au 0.5 0.5 0.5
13 Au 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ca3Au4
_symmetry_space_group_name_H-M R-3
_cell_length_a 8.29726179537
_cell_length_b 8.29726137038
_cell_length_c 8.29726179639
_cell_angle_alpha 114.436372491
_cell_angle_beta 114.436377715
_cell_angle_gamma 114.436372479
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 148
_chemical_formula_structural Ca3Au4
_chemical_formula_sum 'Ca6 Au8'
_cell_volume 335.521748849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.399914 0.280864 0.026139 0 . 1
Ca Ca2 1 0.026139 0.399914 0.280864 0 . 1
Ca Ca3 1 0.280864 0.026139 0.399914 0 . 1
Ca Ca4 1 0.600086 0.719136 0.973861 0 . 1
Ca Ca5 1 0.973861 0.600086 0.719136 0 . 1
Ca Ca6 1 0.719136 0.973861 0.600086 0 . 1
Au Au7 1 0.055604 0.221571 0.554773 0 . 1
Au Au8 1 0.221571 0.554773 0.055604 0 . 1
Au Au9 1 0.554773 0.055604 0.221571 0 . 1
Au Au10 1 0.778429 0.445227 0.944396 0 . 1
Au Au11 1 0.944396 0.778429 0.445227 0 . 1
Au Au12 1 0.445227 0.944396 0.778429 0 . 1
Au Au13 1 0.500000 0.500000 0.500000 0 . 1
Au Au14 1 0.000000 0.000000 0.000000 0 . 1
|
Ca6 Au8
1.0
6.975827 -4.027496 1.990392
0.000000 8.054991 1.990392
-6.975828 -4.027495 1.990392
Ca Au
6 8
direct
0.399914 0.280864 0.026139 Ca
0.026139 0.399914 0.280864 Ca
0.280864 0.026139 0.399914 Ca
0.600086 0.719136 0.973861 Ca
0.973861 0.600086 0.719136 Ca
0.719136 0.973861 0.600086 Ca
0.055604 0.221571 0.554773 Au
0.221571 0.554773 0.055604 Au
0.554773 0.055604 0.221571 Au
0.778429 0.445227 0.944396 Au
0.944396 0.778429 0.445227 Au
0.445227 0.944396 0.778429 Au
0.500000 0.500000 0.500000 Au
0.000000 0.000000 0.000000 Au
| 0.124226
| 16.741569
| 16.943959
| 17.146348
| 52.187849
| 52.274887
| 52.361924
| 0.353737
|
[[ 2.43178931e-02 -8.39550596e-03 -8.89892631e-03 2.42853395e-03
-2.76966602e-03 2.76863423e-04]
[-8.39550596e-03 2.41282152e-02 -8.81245396e-03 -2.32168506e-03
2.69464642e-03 -1.75980427e-04]
[-8.89892631e-03 -8.81245396e-03 2.29292125e-02 -1.48264715e-04
-1.02082299e-05 -6.96932255e-05]
[ 2.42853395e-03 -2.32168506e-03 -1.48264715e-04 5.22239989e-02
-2.13085489e-04 5.42902575e-03]
[-2.76966602e-03 2.69464642e-03 -1.02082299e-05 -2.13085489e-04
5.21404297e-02 4.13146847e-03]
[ 2.76863423e-04 -1.75980427e-04 -6.96932255e-05 5.42902575e-03
4.13146847e-03 6.43170842e-02]]
|
[[ 7.10064171e+01 4.00682845e+01 4.29488872e+01 -1.37682844e+00
1.71521215e+00 -1.43447225e-01]
[ 4.00682845e+01 7.14034063e+01 4.30020140e+01 1.42170968e+00
-1.55143048e+00 4.91361862e-02]
[ 4.29488872e+01 4.30020140e+01 7.68091232e+01 1.32856314e-01
7.46300909e-02 2.70898037e-09]
[-1.37682844e+00 1.42170968e+00 1.32856314e-01 1.94461684e+01
6.24803241e-02 -1.63551006e+00]
[ 1.71521215e+00 -1.55143048e+00 7.46300909e-02 6.24803241e-02
1.94508703e+01 -1.26626643e+00]
[-1.43447225e-01 4.91361862e-02 2.70898037e-09 -1.63551006e+00
-1.26626643e+00 1.57681142e+01]]
|
[[ 7.10064171e+01 4.00682845e+01 4.29488872e+01 1.37682872e+00
-1.71521193e+00 -1.43447195e-01]
[ 4.00682845e+01 7.14034063e+01 4.30020140e+01 -1.42170992e+00
1.55143026e+00 4.91361833e-02]
[ 4.29488872e+01 4.30020140e+01 7.68091232e+01 -1.32856318e-01
-7.46300983e-02 0.00000000e+00]
[ 1.37682872e+00 -1.42170992e+00 -1.32856318e-01 1.94461684e+01
6.24803183e-02 1.63550984e+00]
[-1.71521193e+00 1.55143026e+00 -7.46300983e-02 6.24803183e-02
1.94508703e+01 1.26626670e+00]
[-1.43447195e-01 4.91361833e-02 0.00000000e+00 1.63550984e+00
1.26626670e+00 1.57681142e+01]]
|
mp-127
|
Na
| 2
| 229
| 73.801121
|
Full Formula (Na2)
Reduced Formula: Na
abc : 4.194572 4.194572 4.194572
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Na 0 0 0
1 Na 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Na
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 4.194572
_cell_length_b 4.194572
_cell_length_c 4.194572
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 229
_chemical_formula_structural Na
_chemical_formula_sum Na2
_cell_volume 73.8011213162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Na Na1 1 0.000000 0.000000 0.000000 0 . 1
Na Na2 1 0.500000 0.500000 0.500000 0 . 1
|
Na2
1.0
4.194572 0.000000 0.000000
0.000000 4.194572 0.000000
0.000000 0.000000 4.194572
Na
2
direct
0.000000 0.000000 0.000000 Na
0.500000 0.500000 0.500000 Na
| 5.563706
| 2.052615
| 3.194629
| 4.336644
| 7.512215
| 7.512215
| 7.512215
| 0.31377
|
[[ 0.34447051 -0.15004997 -0.15004618 0. 0. 0. ]
[-0.15004997 0.34448777 -0.15007204 0. 0. 0. ]
[-0.15004618 -0.15007204 0.34449463 0. 0. 0. ]
[ 0. 0. 0. 0.152585 0. 0. ]
[ 0. 0. 0. 0. 0.15258583 0. ]
[ 0. 0. 0. 0. 0. 0.15258491]]
|
[[8.86026395 6.83822204 6.83805928 0. 0. 0. ]
[6.83822204 8.86043145 6.83828405 0. 0. 0. ]
[6.83805928 6.83828405 8.86010886 0. 0. 0. ]
[0. 0. 0. 6.55372396 0. 0. ]
[0. 0. 0. 0. 6.55368839 0. ]
[0. 0. 0. 0. 0. 6.55372787]]
|
[[8.86026395 6.83822204 6.83805928 0. 0. 0. ]
[6.83822204 8.86043145 6.83828405 0. 0. 0. ]
[6.83805928 6.83828405 8.86010886 0. 0. 0. ]
[0. 0. 0. 6.55372396 0. 0. ]
[0. 0. 0. 0. 6.55368839 0. ]
[0. 0. 0. 0. 0. 6.55372787]]
|
mp-12700
|
NbPt3
| 16
| 11
| 256.921189
|
Full Formula (Nb4 Pt12)
Reduced Formula: NbPt3
abc : 4.939264 5.619296 9.418412
angles: 90.000000 100.632937 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Nb 0.62062 0.25 0.37782
1 Nb 0.37938 0.75 0.62218
2 Nb 0.786884 0.25 0.872551
3 Nb 0.213116 0.75 0.127449
4 Pt 0.207703 0.25 0.128143
5 Pt 0.792297 0.75 0.871857
6 Pt 0.391127 0.25 0.624444
7 Pt 0.608873 0.75 0.375556
8 Pt 0.119488 0.000924 0.374122
9 Pt 0.880512 0.500924 0.625878
10 Pt 0.880512 0.999076 0.625878
11 Pt 0.119488 0.499076 0.374122
12 Pt 0.708515 0.001576 0.122752
13 Pt 0.291485 0.501576 0.877248
14 Pt 0.291485 0.998424 0.877248
15 Pt 0.708515 0.498424 0.122752
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NbPt3
_symmetry_space_group_name_H-M 'P2_1/m'
_cell_length_a 4.93926382797
_cell_length_b 5.61929579
_cell_length_c 9.41841139728
_cell_angle_alpha 90.0
_cell_angle_beta 100.632942674
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 11
_chemical_formula_structural NbPt3
_chemical_formula_sum 'Nb4 Pt12'
_cell_volume 256.92118908
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Nb Nb1 1 0.620620 0.250000 0.377820 0 . 1
Nb Nb2 1 0.379380 0.750000 0.622180 0 . 1
Nb Nb3 1 0.786884 0.250000 0.872551 0 . 1
Nb Nb4 1 0.213116 0.750000 0.127449 0 . 1
Pt Pt5 1 0.207703 0.250000 0.128143 0 . 1
Pt Pt6 1 0.792297 0.750000 0.871857 0 . 1
Pt Pt7 1 0.391127 0.250000 0.624444 0 . 1
Pt Pt8 1 0.608873 0.750000 0.375556 0 . 1
Pt Pt9 1 0.119488 0.000924 0.374122 0 . 1
Pt Pt10 1 0.880512 0.500924 0.625878 0 . 1
Pt Pt11 1 0.880512 0.999076 0.625878 0 . 1
Pt Pt12 1 0.119488 0.499076 0.374122 0 . 1
Pt Pt13 1 0.708515 0.001576 0.122752 0 . 1
Pt Pt14 1 0.291485 0.501576 0.877248 0 . 1
Pt Pt15 1 0.291485 0.998424 0.877248 0 . 1
Pt Pt16 1 0.708515 0.498424 0.122752 0 . 1
|
Nb4 Pt12
1.0
4.854824 0.000000 -0.909403
0.000000 5.619296 0.000000
-0.003826 0.000000 9.418411
Nb Pt
4 12
direct
0.620620 0.250000 0.377820 Nb
0.379380 0.750000 0.622180 Nb
0.786884 0.250000 0.872551 Nb
0.213116 0.750000 0.127449 Nb
0.207703 0.250000 0.128143 Pt
0.792297 0.750000 0.871857 Pt
0.391127 0.250000 0.624444 Pt
0.608873 0.750000 0.375556 Pt
0.119488 0.000924 0.374122 Pt
0.880512 0.500924 0.625878 Pt
0.880512 0.999076 0.625878 Pt
0.119488 0.499076 0.374122 Pt
0.708515 0.001576 0.122752 Pt
0.291485 0.501576 0.877248 Pt
0.291485 0.998424 0.877248 Pt
0.708515 0.498424 0.122752 Pt
| 0.266025
| 97.567973
| 100.162864
| 102.757756
| 249.894508
| 249.902918
| 249.911328
| 0.323215
|
[[ 0.00314088 -0.00070363 -0.00108563 0. -0.00021421 0. ]
[-0.00070363 0.00303746 -0.00102493 0. -0.00050642 0. ]
[-0.00108563 -0.00102493 0.0034517 0. 0.00071409 0. ]
[ 0. 0. 0. 0.00969705 0. -0.00132517]
[-0.00021421 -0.00050642 0.00071409 0. 0.01118597 0. ]
[ 0. 0. 0. -0.00132517 0. 0.01377101]]
|
[[414.35688888 155.95095416 175.85052353 0. 3.76914003
0. ]
[155.95095416 425.63017439 173.11550922 0. 11.20449367
0. ]
[175.85052353 173.11550922 399.38091648 0. -14.29069135
0. ]
[ 0. 0. 0. 104.49835652 0.
10.05577048]
[ 3.76914003 11.20449367 -14.29069135 0. 90.88943658
0. ]
[ 0. 0. 0. 10.05577048 0.
73.58398843]]
|
[[406.56495594 168.47830153 172.98231718 0. 4.61657032
0. ]
[168.47830153 425.63017439 160.58816185 0. -13.55111028
0. ]
[172.98231718 160.58816185 412.90926211 0. 7.9018331
0. ]
[ 0. 0. 0. 78.27153495 0.
-14.96856594]
[ 4.61657032 -13.55111028 7.9018331 0. 88.02123023
0. ]
[ 0. 0. 0. -14.96856594 0.
99.81081 ]]
|
mp-1272
|
Cr3Ru
| 8
| 223
| 99.425777
|
Full Formula (Cr6 Ru2)
Reduced Formula: Cr3Ru
abc : 4.632687 4.632687 4.632687
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Cr 0.25 0 0.5
1 Cr 0.75 0 0.5
2 Cr 0 0.5 0.25
3 Cr 0 0.5 0.75
4 Cr 0.5 0.75 0
5 Cr 0.5 0.25 0
6 Ru 0 0 0
7 Ru 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Cr3Ru
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 4.63268742
_cell_length_b 4.63268742
_cell_length_c 4.63268742
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 223
_chemical_formula_structural Cr3Ru
_chemical_formula_sum 'Cr6 Ru2'
_cell_volume 99.4257771975
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cr Cr1 1 0.250000 0.000000 0.500000 0 . 1
Cr Cr2 1 0.750000 0.000000 0.500000 0 . 1
Cr Cr3 1 0.000000 0.500000 0.250000 0 . 1
Cr Cr4 1 0.000000 0.500000 0.750000 0 . 1
Cr Cr5 1 0.500000 0.750000 0.000000 0 . 1
Cr Cr6 1 0.500000 0.250000 0.000000 0 . 1
Ru Ru7 1 0.000000 0.000000 0.000000 0 . 1
Ru Ru8 1 0.500000 0.500000 0.500000 0 . 1
|
Cr6 Ru2
1.0
4.632687 0.000000 0.000000
0.000000 4.632687 0.000000
0.000000 0.000000 4.632687
Cr Ru
6 2
direct
0.250000 0.000000 0.500000 Cr
0.750000 0.000000 0.500000 Cr
0.000000 0.500000 0.250000 Cr
0.000000 0.500000 0.750000 Cr
0.500000 0.750000 0.000000 Cr
0.500000 0.250000 0.000000 Cr
0.000000 0.000000 0.000000 Ru
0.500000 0.500000 0.500000 Ru
| 0.061699
| 95.207882
| 95.795143
| 96.382405
| 264.369857
| 264.372076
| 264.374295
| 0.33835
|
[[ 3.46224651e-03 -1.10360253e-03 -1.08926896e-03 1.98506358e-06
9.07690459e-07 5.72702817e-06]
[-1.10360253e-03 3.45474118e-03 -1.10390094e-03 -1.27494780e-06
8.26882714e-07 3.46838794e-06]
[-1.08926896e-03 -1.10390094e-03 3.45913667e-03 -2.99175745e-06
1.28587430e-06 -8.94326864e-06]
[ 1.98506358e-06 -1.27494780e-06 -2.99175745e-06 1.14288358e-02
-2.00132157e-09 7.29337369e-09]
[ 9.07690459e-07 8.26882714e-07 1.28587430e-06 -2.00132157e-09
1.14354779e-02 -6.00869441e-10]
[ 5.72702817e-06 3.46838794e-06 -8.94326864e-06 7.29337369e-09
-6.00869441e-10 1.14218178e-02]]
|
[[ 4.09766829e+02 1.91674060e+02 1.90201945e+02 0.00000000e+00
-6.77723550e-02 -1.14738227e-01]
[ 1.91674060e+02 4.11983357e+02 1.91831986e+02 6.28836783e-02
-6.65747750e-02 -7.10076433e-02]
[ 1.90201945e+02 1.91831986e+02 4.10202488e+02 9.57435917e-02
-7.50939833e-02 1.67566205e-01]
[ 0.00000000e+00 6.28836783e-02 9.57435917e-02 8.74980080e+01
0.00000000e+00 0.00000000e+00]
[-6.77723550e-02 -6.65747750e-02 -7.50939833e-02 0.00000000e+00
8.74471726e+01 0.00000000e+00]
[-1.14738227e-01 -7.10076433e-02 1.67566205e-01 0.00000000e+00
0.00000000e+00 8.75519487e+01]]
|
[[ 4.09766829e+02 1.91674060e+02 1.90201945e+02 0.00000000e+00
-6.77723550e-02 -1.14738227e-01]
[ 1.91674060e+02 4.11983357e+02 1.91831986e+02 6.28836783e-02
-6.65747750e-02 -7.10076433e-02]
[ 1.90201945e+02 1.91831986e+02 4.10202488e+02 9.57435917e-02
-7.50939833e-02 1.67566205e-01]
[ 0.00000000e+00 6.28836783e-02 9.57435917e-02 8.74980080e+01
0.00000000e+00 0.00000000e+00]
[-6.77723550e-02 -6.65747750e-02 -7.50939833e-02 0.00000000e+00
8.74471726e+01 0.00000000e+00]
[-1.14738227e-01 -7.10076433e-02 1.67566205e-01 0.00000000e+00
0.00000000e+00 8.75519487e+01]]
|
mp-12723
|
CaAu
| 8
| 63
| 207.850474
|
Full Formula (Ca4 Au4)
Reduced Formula: CaAu
abc : 11.197142 3.993122 4.648698
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- --- ----
0 Ca 0.860331 0 0.25
1 Ca 0.139669 0 0.75
2 Ca 0.360331 0.5 0.25
3 Ca 0.639669 0.5 0.75
4 Au 0.081659 0.5 0.25
5 Au 0.918341 0.5 0.75
6 Au 0.581659 0 0.25
7 Au 0.418341 0 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaAu
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 11.19714219
_cell_length_b 3.99312157
_cell_length_c 4.64869758
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 63
_chemical_formula_structural CaAu
_chemical_formula_sum 'Ca4 Au4'
_cell_volume 207.850474289
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.860331 0.000000 0.250000 0 . 1
Ca Ca2 1 0.139669 0.000000 0.750000 0 . 1
Ca Ca3 1 0.360331 0.500000 0.250000 0 . 1
Ca Ca4 1 0.639669 0.500000 0.750000 0 . 1
Au Au5 1 0.081659 0.500000 0.250000 0 . 1
Au Au6 1 0.918341 0.500000 0.750000 0 . 1
Au Au7 1 0.581659 0.000000 0.250000 0 . 1
Au Au8 1 0.418341 0.000000 0.750000 0 . 1
|
Ca4 Au4
1.0
11.197142 0.000000 0.000000
0.000000 3.993122 0.000000
0.000000 0.000000 4.648698
Ca Au
4 4
direct
0.860331 0.000000 0.250000 Ca
0.139669 0.000000 0.750000 Ca
0.360331 0.500000 0.250000 Ca
0.639669 0.500000 0.750000 Ca
0.081659 0.500000 0.250000 Au
0.918341 0.500000 0.750000 Au
0.581659 0.000000 0.250000 Au
0.418341 0.000000 0.750000 Au
| 0.588203
| 17.073271
| 18.011888
| 18.950505
| 45.944584
| 46.827745
| 47.710906
| 0.329535
|
[[ 0.02806284 -0.01069213 -0.01327817 0. 0. 0. ]
[-0.01069213 0.0231732 -0.00664703 0. 0. 0. ]
[-0.01327817 -0.00664703 0.03176397 0. 0. 0. ]
[ 0. 0. 0. 0.06335679 0. 0. ]
[ 0. 0. 0. 0. 0.03628503 0. ]
[ 0. 0. 0. 0. 0. 0.04172381]]
|
[[70.51437598 43.60815975 38.60243038 0. 0. 0. ]
[43.60815975 72.87756479 33.47993948 0. 0. 0. ]
[38.60243038 33.47993948 54.6251499 0. 0. 0. ]
[ 0. 0. 0. 15.78362707 0. 0. ]
[ 0. 0. 0. 0. 27.55957641 0. ]
[ 0. 0. 0. 0. 0. 23.96713266]]
|
[[72.87756479 33.47993948 43.60815975 0. 0. 0. ]
[33.47993948 54.6251499 38.60243038 0. 0. 0. ]
[43.60815975 38.60243038 70.51437598 0. 0. 0. ]
[ 0. 0. 0. 27.55957641 0. 0. ]
[ 0. 0. 0. 0. 23.96713266 0. ]
[ 0. 0. 0. 0. 0. 15.78362707]]
|
mp-12741
|
MgPd2
| 12
| 62
| 189.93129
|
Full Formula (Mg4 Pd8)
Reduced Formula: MgPd2
abc : 4.189482 5.534978 8.190687
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Mg 0.75 0.667385 0.901928
1 Mg 0.25 0.332615 0.098072
2 Mg 0.75 0.167385 0.598072
3 Mg 0.25 0.832615 0.401928
4 Pd 0.75 0.657607 0.572891
5 Pd 0.25 0.342393 0.427109
6 Pd 0.75 0.157607 0.927109
7 Pd 0.25 0.842393 0.072891
8 Pd 0.75 0.569838 0.236074
9 Pd 0.25 0.430162 0.763926
10 Pd 0.75 0.069838 0.263926
11 Pd 0.25 0.930162 0.736074
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MgPd2
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 4.18948181
_cell_length_b 5.53497783
_cell_length_c 8.19068688
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 62
_chemical_formula_structural MgPd2
_chemical_formula_sum 'Mg4 Pd8'
_cell_volume 189.931290245
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mg Mg1 1 0.750000 0.667385 0.901928 0 . 1
Mg Mg2 1 0.250000 0.332615 0.098072 0 . 1
Mg Mg3 1 0.750000 0.167385 0.598072 0 . 1
Mg Mg4 1 0.250000 0.832615 0.401928 0 . 1
Pd Pd5 1 0.750000 0.657607 0.572891 0 . 1
Pd Pd6 1 0.250000 0.342393 0.427109 0 . 1
Pd Pd7 1 0.750000 0.157607 0.927109 0 . 1
Pd Pd8 1 0.250000 0.842393 0.072891 0 . 1
Pd Pd9 1 0.750000 0.569838 0.236074 0 . 1
Pd Pd10 1 0.250000 0.430162 0.763926 0 . 1
Pd Pd11 1 0.750000 0.069838 0.263926 0 . 1
Pd Pd12 1 0.250000 0.930162 0.736074 0 . 1
|
Mg4 Pd8
1.0
4.189482 0.000000 0.000000
0.000000 5.534978 0.000000
0.000000 0.000000 8.190687
Mg Pd
4 8
direct
0.750000 0.667385 0.901928 Mg
0.250000 0.332615 0.098072 Mg
0.750000 0.167385 0.598072 Mg
0.250000 0.832615 0.401928 Mg
0.750000 0.657607 0.572891 Pd
0.250000 0.342393 0.427109 Pd
0.750000 0.157607 0.927109 Pd
0.250000 0.842393 0.072891 Pd
0.750000 0.569838 0.236074 Pd
0.250000 0.430162 0.763926 Pd
0.750000 0.069838 0.263926 Pd
0.250000 0.930162 0.736074 Pd
| 1.374485
| 36.682112
| 41.719375
| 46.756638
| 114.888257
| 114.960905
| 115.033553
| 0.338131
|
[[ 6.57882771e-03 3.72170372e-04 -4.01781622e-03 0.00000000e+00
2.26540427e-07 0.00000000e+00]
[ 3.72170372e-04 9.26213754e-03 -6.44258018e-03 0.00000000e+00
5.63787112e-06 0.00000000e+00]
[-4.01781622e-03 -6.44258018e-03 1.30395965e-02 0.00000000e+00
-3.92160412e-06 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.63760750e-02
0.00000000e+00 0.00000000e+00]
[ 2.26540427e-07 5.63787112e-06 -3.92160412e-06 0.00000000e+00
1.78318385e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.01399233e-02]]
|
[[ 2.03546711e+02 5.40071862e+01 8.94014549e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.40071862e+01 1.78830545e+02 1.04997186e+02 0.00000000e+00
-3.41356267e-02 0.00000000e+00]
[ 8.94014549e+01 1.04997186e+02 1.56113067e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.10646936e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 -3.41356267e-02 0.00000000e+00 0.00000000e+00
5.60794780e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.99441869e+01]]
|
[[ 1.56113067e+02 8.94014549e+01 1.04997186e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 8.94014549e+01 2.03546711e+02 5.40071862e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.04997186e+02 5.40071862e+01 1.78830545e+02 0.00000000e+00
0.00000000e+00 -3.41356267e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.99441869e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.10646936e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -3.41356267e-02 0.00000000e+00
0.00000000e+00 5.60794780e+01]]
|
mp-12742
|
MgPd3
| 16
| 139
| 251.658014
|
Full Formula (Mg4 Pd12)
Reduced Formula: MgPd3
abc : 3.973210 3.973210 15.941443
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- --- --------
0 Mg 0 0 0.123496
1 Mg 0 0 0.876504
2 Mg 0.5 0.5 0.623496
3 Mg 0.5 0.5 0.376504
4 Pd 0.5 0 0
5 Pd 0 0.5 0
6 Pd 0.5 0 0.25
7 Pd 0 0.5 0.25
8 Pd 0.5 0.5 0.874598
9 Pd 0.5 0.5 0.125402
10 Pd 0 0.5 0.5
11 Pd 0.5 0 0.5
12 Pd 0 0.5 0.75
13 Pd 0.5 0 0.75
14 Pd 0 0 0.374598
15 Pd 0 0 0.625402
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MgPd3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.97321044
_cell_length_b 3.97321044
_cell_length_c 15.94144291
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural MgPd3
_chemical_formula_sum 'Mg4 Pd12'
_cell_volume 251.658013493
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mg Mg1 1 0.000000 0.000000 0.123496 0 . 1
Mg Mg2 1 0.000000 0.000000 0.876504 0 . 1
Mg Mg3 1 0.500000 0.500000 0.623496 0 . 1
Mg Mg4 1 0.500000 0.500000 0.376504 0 . 1
Pd Pd5 1 0.500000 0.000000 0.000000 0 . 1
Pd Pd6 1 0.000000 0.500000 0.000000 0 . 1
Pd Pd7 1 0.500000 0.000000 0.250000 0 . 1
Pd Pd8 1 0.000000 0.500000 0.250000 0 . 1
Pd Pd9 1 0.500000 0.500000 0.874598 0 . 1
Pd Pd10 1 0.500000 0.500000 0.125402 0 . 1
Pd Pd11 1 0.000000 0.500000 0.500000 0 . 1
Pd Pd12 1 0.500000 0.000000 0.500000 0 . 1
Pd Pd13 1 0.000000 0.500000 0.750000 0 . 1
Pd Pd14 1 0.500000 0.000000 0.750000 0 . 1
Pd Pd15 1 0.000000 0.000000 0.374598 0 . 1
Pd Pd16 1 0.000000 0.000000 0.625402 0 . 1
|
Mg4 Pd12
1.0
3.973210 0.000000 0.000000
0.000000 3.973210 0.000000
0.000000 0.000000 15.941443
Mg Pd
4 12
direct
0.000000 0.000000 0.123496 Mg
0.000000 0.000000 0.876504 Mg
0.500000 0.500000 0.623496 Mg
0.500000 0.500000 0.376504 Mg
0.500000 0.000000 0.000000 Pd
0.000000 0.500000 0.000000 Pd
0.500000 0.000000 0.250000 Pd
0.000000 0.500000 0.250000 Pd
0.500000 0.500000 0.874598 Pd
0.500000 0.500000 0.125402 Pd
0.000000 0.500000 0.500000 Pd
0.500000 0.000000 0.500000 Pd
0.000000 0.500000 0.750000 Pd
0.500000 0.000000 0.750000 Pd
0.000000 0.000000 0.374598 Pd
0.000000 0.000000 0.625402 Pd
| 2.791062
| 30.552409
| 39.065353
| 47.578297
| 129.725812
| 130.031993
| 130.338175
| 0.363459
|
[[ 0.02249914 -0.01337404 -0.00693422 0. 0. 0. ]
[-0.01337404 0.02249797 -0.006933 0. 0. 0. ]
[-0.00693422 -0.006933 0.01719398 0. 0. 0. ]
[ 0. 0. 0. 0.01452199 0. 0. ]
[ 0. 0. 0. 0. 0.01452213 0. ]
[ 0. 0. 0. 0. 0. 0.01536598]]
|
[[155.48247524 127.60677835 114.15899073 0. 0.
0. ]
[127.60677835 155.48394916 114.1576068 0. 0.
0. ]
[114.15899073 114.1576068 150.23039595 0. 0.
0. ]
[ 0. 0. 0. 68.8610951 0.
0. ]
[ 0. 0. 0. 0. 68.86042501
0. ]
[ 0. 0. 0. 0. 0.
65.07881902]]
|
[[155.48247524 127.60677835 114.15899073 0. 0.
0. ]
[127.60677835 155.48394916 114.1576068 0. 0.
0. ]
[114.15899073 114.1576068 150.23039595 0. 0.
0. ]
[ 0. 0. 0. 68.8610951 0.
0. ]
[ 0. 0. 0. 0. 68.86042501
0. ]
[ 0. 0. 0. 0. 0.
65.07881902]]
|
mp-1275
|
SiMo3
| 8
| 223
| 119.182702
|
Full Formula (Si2 Mo6)
Reduced Formula: SiMo3
abc : 4.921201 4.921201 4.921201
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Si 0.5 0.5 0.5
1 Si 0 0 0
2 Mo 0 0.5 0.25
3 Mo 0 0.5 0.75
4 Mo 0.5 0.75 0
5 Mo 0.5 0.25 0
6 Mo 0.75 0 0.5
7 Mo 0.25 0 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiMo3
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 4.92120069
_cell_length_b 4.92120069
_cell_length_c 4.92120069
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 223
_chemical_formula_structural SiMo3
_chemical_formula_sum 'Si2 Mo6'
_cell_volume 119.182702428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.500000 0.500000 0.500000 0 . 1
Si Si2 1 0.000000 0.000000 0.000000 0 . 1
Mo Mo3 1 0.000000 0.500000 0.250000 0 . 1
Mo Mo4 1 0.000000 0.500000 0.750000 0 . 1
Mo Mo5 1 0.500000 0.750000 0.000000 0 . 1
Mo Mo6 1 0.500000 0.250000 0.000000 0 . 1
Mo Mo7 1 0.750000 0.000000 0.500000 0 . 1
Mo Mo8 1 0.250000 0.000000 0.500000 0 . 1
|
Si2 Mo6
1.0
4.921201 0.000000 0.000000
0.000000 4.921201 0.000000
0.000000 0.000000 4.921201
Si Mo
2 6
direct
0.500000 0.500000 0.500000 Si
0.000000 0.000000 0.000000 Si
0.000000 0.500000 0.250000 Mo
0.000000 0.500000 0.750000 Mo
0.500000 0.750000 0.000000 Mo
0.500000 0.250000 0.000000 Mo
0.750000 0.000000 0.500000 Mo
0.250000 0.000000 0.500000 Mo
| 0.212919
| 124.807637
| 127.465029
| 130.122421
| 251.633351
| 251.633351
| 251.633351
| 0.283312
|
[[ 0.00247798 -0.00057665 -0.00057664 0. 0. 0. ]
[-0.00057665 0.00247797 -0.00057665 0. 0. 0. ]
[-0.00057664 -0.00057665 0.00247797 0. 0. 0. ]
[ 0. 0. 0. 0.00928104 0. 0. ]
[ 0. 0. 0. 0. 0.00928109 0. ]
[ 0. 0. 0. 0. 0. 0.00928105]]
|
[[469.88111172 142.50942212 142.50828118 0. 0.
0. ]
[142.50942212 469.88259558 142.50921344 0. 0.
0. ]
[142.50828118 142.50921344 469.88261698 0. 0.
0. ]
[ 0. 0. 0. 107.74649408 0.
0. ]
[ 0. 0. 0. 0. 107.74601707
0. ]
[ 0. 0. 0. 0. 0.
107.74645935]]
|
[[469.88111172 142.50942212 142.50828118 0. 0.
0. ]
[142.50942212 469.88259558 142.50921344 0. 0.
0. ]
[142.50828118 142.50921344 469.88261698 0. 0.
0. ]
[ 0. 0. 0. 107.74649408 0.
0. ]
[ 0. 0. 0. 0. 107.74601707
0. ]
[ 0. 0. 0. 0. 0.
107.74645935]]
|
mp-12759
|
Zn2CuAu
| 8
| 59
| 118.089247
|
Full Formula (Zn4 Cu2 Au2)
Reduced Formula: Zn2CuAu
abc : 4.483492 4.700326 5.603586
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- -------- -------
0 Zn 0.5 0.681189 0.74926
1 Zn 0.5 0.681189 0.25074
2 Zn 0 0.318811 0.24926
3 Zn 0 0.318811 0.75074
4 Cu 0 0.814048 0.5
5 Cu 0.5 0.185952 0
6 Au 0.5 0.177609 0.5
7 Au 0 0.822391 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Zn2CuAu
_symmetry_space_group_name_H-M Pmnm
_cell_length_a 4.48349151
_cell_length_b 4.70032608
_cell_length_c 5.60358566
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 59
_chemical_formula_structural Zn2CuAu
_chemical_formula_sum 'Zn4 Cu2 Au2'
_cell_volume 118.089247354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zn Zn1 1 0.500000 0.681189 0.749260 0 . 1
Zn Zn2 1 0.500000 0.681189 0.250740 0 . 1
Zn Zn3 1 0.000000 0.318811 0.249260 0 . 1
Zn Zn4 1 0.000000 0.318811 0.750740 0 . 1
Cu Cu5 1 0.000000 0.814048 0.500000 0 . 1
Cu Cu6 1 0.500000 0.185952 0.000000 0 . 1
Au Au7 1 0.500000 0.177609 0.500000 0 . 1
Au Au8 1 0.000000 0.822391 0.000000 0 . 1
|
Zn4 Cu2 Au2
1.0
4.483492 0.000000 0.000000
0.000000 4.700326 0.000000
0.000000 0.000000 5.603586
Zn Cu Au
4 2 2
direct
0.500000 0.681189 0.749260 Zn
0.500000 0.681189 0.250740 Zn
0.000000 0.318811 0.249260 Zn
0.000000 0.318811 0.750740 Zn
0.000000 0.814048 0.500000 Cu
0.500000 0.185952 0.000000 Cu
0.500000 0.177609 0.500000 Au
0.000000 0.822391 0.000000 Au
| 0.743802
| 24.567481
| 26.391825
| 28.216169
| 111.942807
| 112.010917
| 112.079027
| 0.39077
|
[[ 0.01726155 -0.01014547 -0.00455442 0. 0. 0. ]
[-0.01014547 0.01495377 -0.00150136 0. 0. 0. ]
[-0.00455442 -0.00150136 0.00912029 0. 0. 0. ]
[ 0. 0. 0. 0.02956546 0. 0. ]
[ 0. 0. 0. 0. 0.06404884 0. ]
[ 0. 0. 0. 0. 0. 0.03319095]]
|
[[144.59970908 107.12474198 89.8436419 0. 0.
0. ]
[107.12474198 147.35850092 77.75287776 0. 0.
0. ]
[ 89.8436419 77.75287776 167.31051168 0. 0.
0. ]
[ 0. 0. 0. 33.82324776 0.
0. ]
[ 0. 0. 0. 0. 15.61308439
0. ]
[ 0. 0. 0. 0. 0.
30.12869483]]
|
[[167.31051168 89.8436419 77.75287776 0. 0.
0. ]
[ 89.8436419 144.59970908 107.12474198 0. 0.
0. ]
[ 77.75287776 107.12474198 147.35850092 0. 0.
0. ]
[ 0. 0. 0. 30.12869483 0.
0. ]
[ 0. 0. 0. 0. 33.82324776
0. ]
[ 0. 0. 0. 0. 0.
15.61308439]]
|
mp-12761
|
BeAu2
| 6
| 139
| 88.587272
|
Full Formula (Be2 Au4)
Reduced Formula: BeAu2
abc : 2.928146 2.928146 10.332038
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Be 0 0 0
1 Be 0.5 0.5 0.5
2 Au 0.5 0.5 0.858866
3 Au 0.5 0.5 0.141134
4 Au 0 0 0.358866
5 Au 0 0 0.641134
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BeAu2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 2.92814565
_cell_length_b 2.92814565
_cell_length_c 10.33203756
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural BeAu2
_chemical_formula_sum 'Be2 Au4'
_cell_volume 88.5872717836
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Be Be1 1 0.000000 0.000000 0.000000 0 . 1
Be Be2 1 0.500000 0.500000 0.500000 0 . 1
Au Au3 1 0.500000 0.500000 0.858866 0 . 1
Au Au4 1 0.500000 0.500000 0.141134 0 . 1
Au Au5 1 0.000000 0.000000 0.358866 0 . 1
Au Au6 1 0.000000 0.000000 0.641134 0 . 1
|
Be2 Au4
1.0
2.928146 0.000000 0.000000
0.000000 2.928146 0.000000
0.000000 0.000000 10.332038
Be Au
2 4
direct
0.000000 0.000000 0.000000 Be
0.500000 0.500000 0.500000 Be
0.500000 0.500000 0.858866 Au
0.500000 0.500000 0.141134 Au
0.000000 0.000000 0.358866 Au
0.000000 0.000000 0.641134 Au
| 0.477231
| 29.041242
| 30.340937
| 31.640632
| 134.786888
| 136.788246
| 138.789604
| 0.396731
|
[[ 0.00984802 -0.000962 -0.00736714 0. 0. 0. ]
[-0.000962 0.00984801 -0.00736708 0. 0. 0. ]
[-0.00736714 -0.00736708 0.01911554 0. 0. 0. ]
[ 0. 0. 0. 0.03022717 0. 0. ]
[ 0. 0. 0. 0. 0.03022676 0. ]
[ 0. 0. 0. 0. 0. 0.03903795]]
|
[[202.14057023 109.63339196 120.15751364 0. 0.
0. ]
[109.63339196 202.1397816 120.15693884 0. 0.
0. ]
[120.15751364 120.15693884 144.93039829 0. 0.
0. ]
[ 0. 0. 0. 33.08282245 0.
0. ]
[ 0. 0. 0. 0. 33.08327265
0. ]
[ 0. 0. 0. 0. 0.
25.6160966 ]]
|
[[202.14057023 109.63339196 120.15751364 0. 0.
0. ]
[109.63339196 202.1397816 120.15693884 0. 0.
0. ]
[120.15751364 120.15693884 144.93039829 0. 0.
0. ]
[ 0. 0. 0. 33.08282245 0.
0. ]
[ 0. 0. 0. 0. 33.08327265
0. ]
[ 0. 0. 0. 0. 0.
25.6160966 ]]
|
mp-12769
|
YSi2
| 12
| 141
| 232.459938
|
Full Formula (Y4 Si8)
Reduced Formula: YSi2
abc : 3.946696 3.946696 14.923849
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- --- ---- --------
0 Y 0 0.25 0.875
1 Y 0.5 0.25 0.625
2 Y 0.5 0.75 0.375
3 Y 0 0.75 0.125
4 Si 0 0.75 0.706363
5 Si 0.5 0.75 0.956363
6 Si 0 0.75 0.543637
7 Si 0.5 0.75 0.793637
8 Si 0.5 0.25 0.206363
9 Si 0 0.25 0.456363
10 Si 0.5 0.25 0.043637
11 Si 0 0.25 0.293637
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YSi2
_symmetry_space_group_name_H-M 'I4_1/amd'
_cell_length_a 3.94669562
_cell_length_b 3.94669562
_cell_length_c 14.92384912
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 141
_chemical_formula_structural YSi2
_chemical_formula_sum 'Y4 Si8'
_cell_volume 232.459937706
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.250000 0.875000 0 . 1
Y Y2 1 0.500000 0.250000 0.625000 0 . 1
Y Y3 1 0.500000 0.750000 0.375000 0 . 1
Y Y4 1 0.000000 0.750000 0.125000 0 . 1
Si Si5 1 0.000000 0.750000 0.706363 0 . 1
Si Si6 1 0.500000 0.750000 0.956363 0 . 1
Si Si7 1 0.000000 0.750000 0.543637 0 . 1
Si Si8 1 0.500000 0.750000 0.793637 0 . 1
Si Si9 1 0.500000 0.250000 0.206363 0 . 1
Si Si10 1 0.000000 0.250000 0.456363 0 . 1
Si Si11 1 0.500000 0.250000 0.043637 0 . 1
Si Si12 1 0.000000 0.250000 0.293637 0 . 1
|
Y4 Si8
1.0
3.946696 0.000000 0.000000
0.000000 3.946696 0.000000
0.000000 0.000000 14.923849
Y Si
4 8
direct
0.000000 0.250000 0.875000 Y
0.500000 0.250000 0.625000 Y
0.500000 0.750000 0.375000 Y
0.000000 0.750000 0.125000 Y
0.000000 0.750000 0.706363 Si
0.500000 0.750000 0.956363 Si
0.000000 0.750000 0.543637 Si
0.500000 0.750000 0.793637 Si
0.500000 0.250000 0.206363 Si
0.000000 0.250000 0.456363 Si
0.500000 0.250000 0.043637 Si
0.000000 0.250000 0.293637 Si
| 1.399356
| 23.103546
| 26.300373
| 29.4972
| 84.178046
| 84.837188
| 85.49633
| 0.359513
|
[[ 0.01900593 -0.0083739 -0.00759092 0. 0. 0. ]
[-0.0083739 0.01900565 -0.0075907 0. 0. 0. ]
[-0.00759092 -0.0075907 0.02097904 0. 0. 0. ]
[ 0. 0. 0. 0.04572871 0. 0. ]
[ 0. 0. 0. 0. 0.0457286 0. ]
[ 0. 0. 0. 0. 0. 0.01489816]]
|
[[115.5611841 79.0381975 70.41174962 0. 0.
0. ]
[ 79.0381975 115.5620459 70.41166726 0. 0.
0. ]
[ 70.41174962 70.41166726 98.6205146 0. 0.
0. ]
[ 0. 0. 0. 21.86809962 0.
0. ]
[ 0. 0. 0. 0. 21.86815418
0. ]
[ 0. 0. 0. 0. 0.
67.1223705 ]]
|
[[115.5611841 79.0381975 70.41174962 0. 0.
0. ]
[ 79.0381975 115.5620459 70.41166726 0. 0.
0. ]
[ 70.41174962 70.41166726 98.6205146 0. 0.
0. ]
[ 0. 0. 0. 21.86809962 0.
0. ]
[ 0. 0. 0. 0. 21.86815418
0. ]
[ 0. 0. 0. 0. 0.
67.1223705 ]]
|
mp-12772
|
Hf2Al
| 12
| 140
| 245.159288
|
Full Formula (Hf8 Al4)
Reduced Formula: Hf2Al
abc : 6.840380 6.840380 5.239476
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- ----
0 Hf 0.151349 0.348651 0.5
1 Hf 0.348651 0.848651 0.5
2 Hf 0.348651 0.151349 0
3 Hf 0.151349 0.651349 0
4 Hf 0.651349 0.848651 0
5 Hf 0.848651 0.348651 0
6 Hf 0.848651 0.651349 0.5
7 Hf 0.651349 0.151349 0.5
8 Al 0 0 0.75
9 Al 0 0 0.25
10 Al 0.5 0.5 0.25
11 Al 0.5 0.5 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Hf2Al
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 6.84038029
_cell_length_b 6.84038029
_cell_length_c 5.23947603
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 140
_chemical_formula_structural Hf2Al
_chemical_formula_sum 'Hf8 Al4'
_cell_volume 245.159288185
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.151349 0.348651 0.500000 0 . 1
Hf Hf2 1 0.348651 0.848651 0.500000 0 . 1
Hf Hf3 1 0.348651 0.151349 0.000000 0 . 1
Hf Hf4 1 0.151349 0.651349 0.000000 0 . 1
Hf Hf5 1 0.651349 0.848651 0.000000 0 . 1
Hf Hf6 1 0.848651 0.348651 0.000000 0 . 1
Hf Hf7 1 0.848651 0.651349 0.500000 0 . 1
Hf Hf8 1 0.651349 0.151349 0.500000 0 . 1
Al Al9 1 0.000000 0.000000 0.750000 0 . 1
Al Al10 1 0.000000 0.000000 0.250000 0 . 1
Al Al11 1 0.500000 0.500000 0.250000 0 . 1
Al Al12 1 0.500000 0.500000 0.750000 0 . 1
|
Hf8 Al4
1.0
6.840380 0.000000 0.000000
0.000000 6.840380 0.000000
0.000000 0.000000 5.239476
Hf Al
8 4
direct
0.151349 0.348651 0.500000 Hf
0.348651 0.848651 0.500000 Hf
0.348651 0.151349 0.000000 Hf
0.151349 0.651349 0.000000 Hf
0.651349 0.848651 0.000000 Hf
0.848651 0.348651 0.000000 Hf
0.848651 0.651349 0.500000 Hf
0.651349 0.151349 0.500000 Hf
0.000000 0.000000 0.750000 Al
0.000000 0.000000 0.250000 Al
0.500000 0.500000 0.250000 Al
0.500000 0.500000 0.750000 Al
| 0.338669
| 53.710645
| 55.516093
| 57.321541
| 113.077126
| 113.219899
| 113.362671
| 0.289273
|
[[ 0.00950823 -0.00352947 -0.00282684 0. 0. 0. ]
[-0.00352947 0.00950837 -0.00282686 0. 0. 0. ]
[-0.00282684 -0.00282686 0.00819327 0. 0. 0. ]
[ 0. 0. 0. 0.01387735 0. 0. ]
[ 0. 0. 0. 0. 0.01387736 0. ]
[ 0. 0. 0. 0. 0. 0.01681265]]
|
[[162.47681585 85.77540947 85.65210237 0. 0.
0. ]
[ 85.77540947 162.47441242 85.65152618 0. 0.
0. ]
[ 85.65210237 85.65152618 181.15473836 0. 0.
0. ]
[ 0. 0. 0. 72.05986653 0.
0. ]
[ 0. 0. 0. 0. 72.0598398
0. ]
[ 0. 0. 0. 0. 0.
59.4790249 ]]
|
[[162.47681585 85.77540947 85.65210237 0. 0.
0. ]
[ 85.77540947 162.47441242 85.65152618 0. 0.
0. ]
[ 85.65210237 85.65152618 181.15473836 0. 0.
0. ]
[ 0. 0. 0. 72.05986653 0.
0. ]
[ 0. 0. 0. 0. 72.0598398
0. ]
[ 0. 0. 0. 0. 0.
59.4790249 ]]
|
mp-12777
|
AlCu3
| 16
| 225
| 201.155574
|
Full Formula (Al4 Cu12)
Reduced Formula: AlCu3
abc : 5.859277 5.859277 5.859277
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Al 0 0 0
1 Al 0 0.5 0.5
2 Al 0.5 0 0.5
3 Al 0.5 0.5 0
4 Cu 0.5 0 0
5 Cu 0.75 0.25 0.25
6 Cu 0.25 0.75 0.75
7 Cu 0.5 0.5 0.5
8 Cu 0.75 0.75 0.75
9 Cu 0.25 0.25 0.25
10 Cu 0 0 0.5
11 Cu 0.25 0.25 0.75
12 Cu 0.75 0.75 0.25
13 Cu 0 0.5 0
14 Cu 0.25 0.75 0.25
15 Cu 0.75 0.25 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlCu3
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 5.85927692
_cell_length_b 5.85927692
_cell_length_c 5.85927692
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al4 Cu12'
_cell_volume 201.155574357
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.000000 0.500000 0.500000 0 . 1
Al Al3 1 0.500000 0.000000 0.500000 0 . 1
Al Al4 1 0.500000 0.500000 0.000000 0 . 1
Cu Cu5 1 0.500000 0.000000 0.000000 0 . 1
Cu Cu6 1 0.750000 0.250000 0.250000 0 . 1
Cu Cu7 1 0.250000 0.750000 0.750000 0 . 1
Cu Cu8 1 0.500000 0.500000 0.500000 0 . 1
Cu Cu9 1 0.750000 0.750000 0.750000 0 . 1
Cu Cu10 1 0.250000 0.250000 0.250000 0 . 1
Cu Cu11 1 0.000000 0.000000 0.500000 0 . 1
Cu Cu12 1 0.250000 0.250000 0.750000 0 . 1
Cu Cu13 1 0.750000 0.750000 0.250000 0 . 1
Cu Cu14 1 0.000000 0.500000 0.000000 0 . 1
Cu Cu15 1 0.250000 0.750000 0.250000 0 . 1
Cu Cu16 1 0.750000 0.250000 0.750000 0 . 1
|
Al4 Cu12
1.0
5.859277 0.000000 0.000000
0.000000 5.859277 0.000000
0.000000 0.000000 5.859277
Al Cu
4 12
direct
0.000000 0.000000 0.000000 Al
0.000000 0.500000 0.500000 Al
0.500000 0.000000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.500000 0.000000 0.000000 Cu
0.750000 0.250000 0.250000 Cu
0.250000 0.750000 0.750000 Cu
0.500000 0.500000 0.500000 Cu
0.750000 0.750000 0.750000 Cu
0.250000 0.250000 0.250000 Cu
0.000000 0.000000 0.500000 Cu
0.250000 0.250000 0.750000 Cu
0.750000 0.750000 0.250000 Cu
0.000000 0.500000 0.000000 Cu
0.250000 0.750000 0.250000 Cu
0.750000 0.250000 0.750000 Cu
| 7.129504
| 26.642002
| 45.636428
| 64.630855
| 130.54709
| 130.547093
| 130.547096
| 0.343453
|
[[ 0.02708795 -0.01226781 -0.01226977 0. 0. 0. ]
[-0.01226781 0.02709322 -0.01227076 0. 0. 0. ]
[-0.01226977 -0.01227076 0.02709558 0. 0. 0. ]
[ 0. 0. 0. 0.01007577 0. 0. ]
[ 0. 0. 0. 0. 0.01007551 0. ]
[ 0. 0. 0. 0. 0. 0.01007554]]
|
[[147.50535322 122.08281458 122.08285823 0. 0.
0. ]
[122.08281458 147.47536759 122.07020213 0. 0.
0. ]
[122.08285823 122.07020213 147.47139091 0. 0.
0. ]
[ 0. 0. 0. 99.24803888 0.
0. ]
[ 0. 0. 0. 0. 99.25053011
0. ]
[ 0. 0. 0. 0. 0.
99.25029468]]
|
[[147.50535322 122.08281458 122.08285823 0. 0.
0. ]
[122.08281458 147.47536759 122.07020213 0. 0.
0. ]
[122.08285823 122.07020213 147.47139091 0. 0.
0. ]
[ 0. 0. 0. 99.24803888 0.
0. ]
[ 0. 0. 0. 0. 99.25053011
0. ]
[ 0. 0. 0. 0. 0.
99.25029468]]
|
mp-12778
|
VOs
| 2
| 221
| 27.643864
|
Full Formula (V1 Os1)
Reduced Formula: VOs
abc : 3.023660 3.023660 3.023660
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 V 0 0 0
1 Os 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_VOs
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.02365974
_cell_length_b 3.02365974
_cell_length_c 3.02365974
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural VOs
_chemical_formula_sum 'V1 Os1'
_cell_volume 27.643864274
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.000000 0.000000 0.000000 0 . 1
Os Os2 1 0.500000 0.500000 0.500000 0 . 1
|
V1 Os1
1.0
3.023660 0.000000 0.000000
0.000000 3.023660 0.000000
0.000000 0.000000 3.023660
V Os
1 1
direct
0.000000 0.000000 0.000000 V
0.500000 0.500000 0.500000 Os
| 0.279655
| 111.879733
| 115.008507
| 118.137282
| 283.784605
| 283.784605
| 283.784605
| 0.321482
|
[[ 0.0042511 -0.00153824 -0.00153826 0. 0. 0. ]
[-0.00153824 0.00425112 -0.00153828 0. 0. 0. ]
[-0.00153826 -0.00153828 0.00425112 0. 0. 0. ]
[ 0. 0. 0. 0.00717778 0. 0. ]
[ 0. 0. 0. 0. 0.00717778 0. ]
[ 0. 0. 0. 0. 0. 0.0071778 ]]
|
[[398.93838096 226.20664404 226.20829181 0. 0.
0. ]
[226.20664404 398.93702493 226.20853985 0. 0.
0. ]
[226.20829181 226.20853985 398.93909118 0. 0.
0. ]
[ 0. 0. 0. 139.31889506 0.
0. ]
[ 0. 0. 0. 0. 139.31881776
0. ]
[ 0. 0. 0. 0. 0.
139.3183582 ]]
|
[[398.93838096 226.20664404 226.20829181 0. 0.
0. ]
[226.20664404 398.93702493 226.20853985 0. 0.
0. ]
[226.20829181 226.20853985 398.93909118 0. 0.
0. ]
[ 0. 0. 0. 139.31889506 0.
0. ]
[ 0. 0. 0. 0. 139.31881776
0. ]
[ 0. 0. 0. 0. 0.
139.3183582 ]]
|
mp-12794
|
Al2Cu
| 3
| 123
| 49.033832
|
Full Formula (Al2 Cu1)
Reduced Formula: Al2Cu
abc : 4.131355 4.131355 2.872836
angles: 90.000000 90.000000 90.000000
Sites (3)
# SP a b c
--- ---- --- --- ---
0 Al 0 0.5 0.5
1 Al 0.5 0 0.5
2 Cu 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Al2Cu
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.1313552
_cell_length_b 4.1313552
_cell_length_c 2.87283551
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 123
_chemical_formula_structural Al2Cu
_chemical_formula_sum 'Al2 Cu1'
_cell_volume 49.0338316695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.500000 0.500000 0 . 1
Al Al2 1 0.500000 0.000000 0.500000 0 . 1
Cu Cu3 1 0.000000 0.000000 0.000000 0 . 1
|
Al2 Cu1
1.0
4.131355 0.000000 0.000000
0.000000 4.131355 0.000000
0.000000 0.000000 2.872836
Al Cu
2 1
direct
0.000000 0.500000 0.500000 Al
0.500000 0.000000 0.500000 Al
0.000000 0.000000 0.000000 Cu
| 0.526451
| 47.304578
| 49.785448
| 52.266318
| 90.033978
| 90.124246
| 90.214514
| 0.266746
|
[[ 0.00667532 0.00089012 -0.00363234 0. 0. 0. ]
[ 0.00089012 0.00667519 -0.00363237 0. 0. 0. ]
[-0.00363234 -0.00363237 0.01050559 0. 0. 0. ]
[ 0. 0. 0. 0.01968317 0. 0. ]
[ 0. 0. 0. 0. 0.01968321 0. ]
[ 0. 0. 0. 0. 0. 0.02602403]]
|
[[185.36574342 12.51170065 68.41681184 0. 0.
0. ]
[ 12.51170065 185.37083107 68.41900058 0. 0.
0. ]
[ 68.41681184 68.41900058 142.49902503 0. 0.
0. ]
[ 0. 0. 0. 50.8048246 0.
0. ]
[ 0. 0. 0. 0. 50.8047134
0. ]
[ 0. 0. 0. 0. 0.
38.42602546]]
|
[[185.36574342 12.51170065 68.41681184 0. 0.
0. ]
[ 12.51170065 185.37083107 68.41900058 0. 0.
0. ]
[ 68.41681184 68.41900058 142.49902503 0. 0.
0. ]
[ 0. 0. 0. 50.8048246 0.
0. ]
[ 0. 0. 0. 0. 50.8047134
0. ]
[ 0. 0. 0. 0. 0.
38.42602546]]
|
mp-12802
|
AlCu3
| 8
| 59
| 100.269129
|
Full Formula (Al2 Cu6)
Reduced Formula: AlCu3
abc : 4.238274 4.556975 5.191604
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- -------- --------
0 Al 0 0.835896 0
1 Al 0.5 0.164104 0.5
2 Cu 0 0.835361 0.5
3 Cu 0.5 0.164639 0
4 Cu 0 0.33685 0.251014
5 Cu 0 0.33685 0.748986
6 Cu 0.5 0.66315 0.248986
7 Cu 0.5 0.66315 0.751014
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlCu3
_symmetry_space_group_name_H-M Pmnm
_cell_length_a 4.23827363
_cell_length_b 4.55697517
_cell_length_c 5.19160437
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 59
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al2 Cu6'
_cell_volume 100.269129273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.835896 0.000000 0 . 1
Al Al2 1 0.500000 0.164104 0.500000 0 . 1
Cu Cu3 1 0.000000 0.835361 0.500000 0 . 1
Cu Cu4 1 0.500000 0.164639 0.000000 0 . 1
Cu Cu5 1 0.000000 0.336850 0.251014 0 . 1
Cu Cu6 1 0.000000 0.336850 0.748986 0 . 1
Cu Cu7 1 0.500000 0.663150 0.248986 0 . 1
Cu Cu8 1 0.500000 0.663150 0.751014 0 . 1
|
Al2 Cu6
1.0
4.238274 0.000000 0.000000
0.000000 4.556975 0.000000
0.000000 0.000000 5.191604
Al Cu
2 6
direct
0.000000 0.835896 0.000000 Al
0.500000 0.164104 0.500000 Al
0.000000 0.835361 0.500000 Cu
0.500000 0.164639 0.000000 Cu
0.000000 0.336850 0.251014 Cu
0.000000 0.336850 0.748986 Cu
0.500000 0.663150 0.248986 Cu
0.500000 0.663150 0.751014 Cu
| 0.607291
| 43.126024
| 45.742655
| 48.359287
| 132.990924
| 133.027502
| 133.064081
| 0.345751
|
[[ 1.00051283e-02 -5.74332082e-03 -1.63983731e-03 -6.33594100e-06
3.48536963e-05 -1.63245416e-05]
[-5.74332082e-03 9.10908788e-03 -8.48262472e-04 -3.27748427e-06
-2.63572843e-05 -8.44443284e-06]
[-1.63983731e-03 -8.48262472e-04 4.86793517e-03 1.88085427e-05
-2.24231375e-05 4.84601794e-05]
[-6.33594100e-06 -3.27748427e-06 1.88085427e-05 2.29583386e-02
-8.66376657e-08 1.87238598e-07]
[ 3.48536963e-05 -2.63572843e-05 -2.24231375e-05 -8.66376657e-08
1.95702577e-02 -2.23221803e-07]
[-1.63245416e-05 -8.44443284e-06 4.84601794e-05 1.87238598e-07
-2.23221803e-07 3.04592515e-02]]
|
[[ 1.85308279e+02 1.24673653e+02 8.41486015e+01 0.00000000e+00
-6.56988733e-02 0.00000000e+00]
[ 1.24673653e+02 1.95471113e+02 7.60606259e+01 0.00000000e+00
1.28371735e-01 0.00000000e+00]
[ 8.41486015e+01 7.60606259e+01 2.47031572e+02 -1.68295026e-01
2.35612489e-01 -3.26834492e-01]
[ 0.00000000e+00 0.00000000e+00 -1.68295026e-01 4.35572966e+01
0.00000000e+00 0.00000000e+00]
[-6.56988733e-02 1.28371735e-01 2.35612489e-01 0.00000000e+00
5.10985075e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -3.26834492e-01 0.00000000e+00
0.00000000e+00 3.28312676e+01]]
|
[[ 2.47031572e+02 8.41486015e+01 7.60606259e+01 -3.26834492e-01
-1.68295026e-01 2.35612489e-01]
[ 8.41486015e+01 1.85308279e+02 1.24673653e+02 0.00000000e+00
0.00000000e+00 -6.56988733e-02]
[ 7.60606259e+01 1.24673653e+02 1.95471113e+02 0.00000000e+00
0.00000000e+00 1.28371735e-01]
[-3.26834492e-01 0.00000000e+00 0.00000000e+00 3.28312676e+01
0.00000000e+00 0.00000000e+00]
[-1.68295026e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.35572966e+01 0.00000000e+00]
[ 2.35612489e-01 -6.56988733e-02 1.28371735e-01 0.00000000e+00
0.00000000e+00 5.10985075e+01]]
|
mp-1281
|
VIr
| 2
| 123
| 27.890416
|
Full Formula (V1 Ir1)
Reduced Formula: VIr
abc : 2.755770 2.755770 3.672561
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 V 0.5 0.5 0.5
1 Ir 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_VIr
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.75577019
_cell_length_b 2.75577019
_cell_length_c 3.67256077
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 123
_chemical_formula_structural VIr
_chemical_formula_sum 'V1 Ir1'
_cell_volume 27.8904156552
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.500000 0.500000 0.500000 0 . 1
Ir Ir2 1 0.000000 0.000000 0.000000 0 . 1
|
V1 Ir1
1.0
2.755770 0.000000 0.000000
0.000000 2.755770 0.000000
0.000000 0.000000 3.672561
V Ir
1 1
direct
0.500000 0.500000 0.500000 V
0.000000 0.000000 0.000000 Ir
| 0.62061
| 115.522416
| 122.690032
| 129.857648
| 274.282152
| 274.303719
| 274.325286
| 0.305378
|
[[ 0.00263008 -0.00017959 -0.0012137 0. 0. 0. ]
[-0.00017959 0.00263007 -0.0012137 0. 0. 0. ]
[-0.0012137 -0.0012137 0.00359971 0. 0. 0. ]
[ 0. 0. 0. 0.00667555 0. 0. ]
[ 0. 0. 0. 0. 0.00667555 0. ]
[ 0. 0. 0. 0. 0. 0.0146414 ]]
|
[[484.32026559 128.40609807 206.59073812 0. 0.
0. ]
[128.40609807 484.32076027 206.59090118 0. 0.
0. ]
[206.59073812 206.59090118 417.1110746 0. 0.
0. ]
[ 0. 0. 0. 149.80033535 0.
0. ]
[ 0. 0. 0. 0. 149.80029794
0. ]
[ 0. 0. 0. 0. 0.
68.29948613]]
|
[[484.32026559 128.40609807 206.59073812 0. 0.
0. ]
[128.40609807 484.32076027 206.59090118 0. 0.
0. ]
[206.59073812 206.59090118 417.1110746 0. 0.
0. ]
[ 0. 0. 0. 149.80033535 0.
0. ]
[ 0. 0. 0. 0. 149.80029794
0. ]
[ 0. 0. 0. 0. 0.
68.29948613]]
|
mp-1282
|
VC
| 8
| 225
| 72.039866
|
Full Formula (V4 C4)
Reduced Formula: VC
abc : 4.160935 4.160935 4.160935
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 V 0 0 0
1 V 0 0.5 0.5
2 V 0.5 0 0.5
3 V 0.5 0.5 0
4 C 0 0 0.5
5 C 0 0.5 0
6 C 0.5 0 0
7 C 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_VC
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.16093532
_cell_length_b 4.16093532
_cell_length_c 4.16093532
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural VC
_chemical_formula_sum 'V4 C4'
_cell_volume 72.03986574
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.000000 0.000000 0.000000 0 . 1
V V2 1 0.000000 0.500000 0.500000 0 . 1
V V3 1 0.500000 0.000000 0.500000 0 . 1
V V4 1 0.500000 0.500000 0.000000 0 . 1
C C5 1 0.000000 0.000000 0.500000 0 . 1
C C6 1 0.000000 0.500000 0.000000 0 . 1
C C7 1 0.500000 0.000000 0.000000 0 . 1
C C8 1 0.500000 0.500000 0.500000 0 . 1
|
V4 C4
1.0
4.160935 0.000000 0.000000
0.000000 4.160935 0.000000
0.000000 0.000000 4.160935
V C
4 4
direct
0.000000 0.000000 0.000000 V
0.000000 0.500000 0.500000 V
0.500000 0.000000 0.500000 V
0.500000 0.500000 0.000000 V
0.000000 0.000000 0.500000 C
0.000000 0.500000 0.000000 C
0.500000 0.000000 0.000000 C
0.500000 0.500000 0.500000 C
| 0.066263
| 202.799502
| 204.14332
| 205.487138
| 306.758645
| 306.758645
| 306.758645
| 0.227668
|
[[ 0.00178096 -0.00034716 -0.00034717 0. 0. 0. ]
[-0.00034716 0.00178096 -0.00034716 0. 0. 0. ]
[-0.00034717 -0.00034716 0.00178096 0. 0. 0. ]
[ 0. 0. 0. 0.0053808 0. 0. ]
[ 0. 0. 0. 0. 0.00538081 0. ]
[ 0. 0. 0. 0. 0. 0.0053808 ]]
|
[[620.02470838 150.12576339 150.12689983 0. 0.
0. ]
[150.12576339 620.02296399 150.12520011 0. 0.
0. ]
[150.12689983 150.12520011 620.02440784 0. 0.
0. ]
[ 0. 0. 0. 185.84602446 0.
0. ]
[ 0. 0. 0. 0. 185.84567354
0. ]
[ 0. 0. 0. 0. 0.
185.84592182]]
|
[[620.02470838 150.12576339 150.12689983 0. 0.
0. ]
[150.12576339 620.02296399 150.12520011 0. 0.
0. ]
[150.12689983 150.12520011 620.02440784 0. 0.
0. ]
[ 0. 0. 0. 185.84602446 0.
0. ]
[ 0. 0. 0. 0. 185.84567354
0. ]
[ 0. 0. 0. 0. 0.
185.84592182]]
|
mp-1285
|
PtO2
| 6
| 58
| 66.957145
|
Full Formula (Pt2 O4)
Reduced Formula: PtO2
abc : 4.552896 4.609798 3.190269
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- -------- -------- ---
0 Pt 0 0 0
1 Pt 0.5 0.5 0.5
2 O 0.637687 0.740803 0
3 O 0.362313 0.259197 0
4 O 0.862313 0.240803 0.5
5 O 0.137687 0.759197 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_PtO2
_symmetry_space_group_name_H-M Pnnm
_cell_length_a 4.55289558
_cell_length_b 4.60979772
_cell_length_c 3.19026947
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 58
_chemical_formula_structural PtO2
_chemical_formula_sum 'Pt2 O4'
_cell_volume 66.9571448653
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Pt Pt1 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt2 1 0.500000 0.500000 0.500000 0 . 1
O O3 1 0.637687 0.740803 0.000000 0 . 1
O O4 1 0.362313 0.259197 0.000000 0 . 1
O O5 1 0.862313 0.240803 0.500000 0 . 1
O O6 1 0.137687 0.759197 0.500000 0 . 1
|
Pt2 O4
1.0
4.552896 0.000000 0.000000
0.000000 4.609798 0.000000
0.000000 0.000000 3.190269
Pt O
2 4
direct
0.000000 0.000000 0.000000 Pt
0.500000 0.500000 0.500000 Pt
0.637687 0.740803 0.000000 O
0.362313 0.259197 0.000000 O
0.862313 0.240803 0.500000 O
0.137687 0.759197 0.500000 O
| 1.629
| 75.271
| 87.341
| 99.411
| 201.06
| 203.591
| 206.122
| 0.312
|
[[ 8.93269776e-03 -5.44300780e-03 -1.14041924e-03 -4.78843448e-08
-1.15489815e-08 -3.33025516e-09]
[-5.44300780e-03 7.76444962e-03 -8.10580190e-04 5.05787457e-08
-7.42737434e-09 -2.36705833e-09]
[-1.14041924e-03 -8.10580190e-04 3.06449745e-03 1.63937947e-08
-5.47394046e-09 8.94895325e-09]
[-4.78843448e-08 5.05787457e-08 1.63937947e-08 1.45469357e-02
-9.38372983e-14 4.78732010e-14]
[-1.15489815e-08 -7.42737434e-09 -5.47394046e-09 -9.38372983e-14
9.83197161e-03 -1.59850149e-14]
[-3.33025516e-09 -2.36705833e-09 8.94895325e-09 4.78732010e-14
-1.59850149e-14 5.84040509e-03]]
|
[[ 2.417020e+02 1.839055e+02 1.385910e+02 0.000000e+00 5.000000e-04
0.000000e+00]
[ 1.839055e+02 2.723790e+02 1.404845e+02 -5.000000e-04 5.000000e-04
0.000000e+00]
[ 1.385910e+02 1.404845e+02 4.150520e+02 -5.000000e-04 5.000000e-04
-5.000000e-04]
[ 0.000000e+00 -5.000000e-04 -5.000000e-04 6.874300e+01 0.000000e+00
0.000000e+00]
[ 5.000000e-04 5.000000e-04 5.000000e-04 0.000000e+00 1.017090e+02
0.000000e+00]
[ 0.000000e+00 0.000000e+00 -5.000000e-04 0.000000e+00 0.000000e+00
1.712210e+02]]
|
[[ 2.417020e+02 1.839055e+02 1.385910e+02 0.000000e+00 5.000000e-04
0.000000e+00]
[ 1.839055e+02 2.723790e+02 1.404845e+02 -5.000000e-04 5.000000e-04
0.000000e+00]
[ 1.385910e+02 1.404845e+02 4.150520e+02 -5.000000e-04 5.000000e-04
-5.000000e-04]
[ 0.000000e+00 -5.000000e-04 -5.000000e-04 6.874300e+01 0.000000e+00
0.000000e+00]
[ 5.000000e-04 5.000000e-04 5.000000e-04 0.000000e+00 1.017090e+02
0.000000e+00]
[ 0.000000e+00 0.000000e+00 -5.000000e-04 0.000000e+00 0.000000e+00
1.712210e+02]]
|
mp-129
|
Mo
| 2
| 229
| 31.847895
|
Full Formula (Mo2)
Reduced Formula: Mo
abc : 3.169764 3.169764 3.169764
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Mo 0 0 0
1 Mo 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Mo
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 3.16976388
_cell_length_b 3.16976388
_cell_length_c 3.16976388
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 229
_chemical_formula_structural Mo
_chemical_formula_sum Mo2
_cell_volume 31.8478952914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mo Mo1 1 0.000000 0.000000 0.000000 0 . 1
Mo Mo2 1 0.500000 0.500000 0.500000 0 . 1
|
Mo2
1.0
3.169764 0.000000 0.000000
0.000000 3.169764 0.000000
0.000000 0.000000 3.169764
Mo
2
direct
0.000000 0.000000 0.000000 Mo
0.500000 0.500000 0.500000 Mo
| 0.184643
| 122.160937
| 124.416552
| 126.672166
| 262.389753
| 262.389753
| 262.389753
| 0.295275
|
[[ 0.00254525 -0.00063744 -0.00063744 0. 0. 0. ]
[-0.00063744 0.00254526 -0.00063744 0. 0. 0. ]
[-0.00063744 -0.00063744 0.00254526 0. 0. 0. ]
[ 0. 0. 0. 0.00939959 0. 0. ]
[ 0. 0. 0. 0. 0.0093996 0. ]
[ 0. 0. 0. 0. 0. 0.00939961]]
|
[[471.85643814 157.65718118 157.6571312 0. 0.
0. ]
[157.65718118 471.85461632 157.65661095 0. 0.
0. ]
[157.6571312 157.65661095 471.85487464 0. 0.
0. ]
[ 0. 0. 0. 106.38756432 0.
0. ]
[ 0. 0. 0. 0. 106.38748674
0. ]
[ 0. 0. 0. 0. 0.
106.38744569]]
|
[[471.85643814 157.65718118 157.6571312 0. 0.
0. ]
[157.65718118 471.85461632 157.65661095 0. 0.
0. ]
[157.6571312 157.65661095 471.85487464 0. 0.
0. ]
[ 0. 0. 0. 106.38756432 0.
0. ]
[ 0. 0. 0. 0. 106.38748674
0. ]
[ 0. 0. 0. 0. 0.
106.38744569]]
|
mp-1294
|
YCo2
| 24
| 227
| 371.928883
|
Full Formula (Y8 Co16)
Reduced Formula: YCo2
abc : 7.191508 7.191508 7.191508
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Y 0.125 0.125 0.125
1 Y 0.875 0.375 0.375
2 Y 0.125 0.625 0.625
3 Y 0.875 0.875 0.875
4 Y 0.625 0.125 0.625
5 Y 0.375 0.375 0.875
6 Y 0.625 0.625 0.125
7 Y 0.375 0.875 0.375
8 Co 0.25 0 0.75
9 Co 0.5 0 0
10 Co 0 0.25 0.75
11 Co 0.25 0.25 0.5
12 Co 0.25 0.5 0.25
13 Co 0.5 0.5 0.5
14 Co 0 0.75 0.25
15 Co 0.25 0.75 0
16 Co 0.75 0 0.25
17 Co 0 0 0.5
18 Co 0.5 0.25 0.25
19 Co 0.75 0.25 0
20 Co 0.75 0.5 0.75
21 Co 0 0.5 0
22 Co 0.5 0.75 0.75
23 Co 0.75 0.75 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YCo2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.19150801
_cell_length_b 7.19150801
_cell_length_c 7.19150801
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 227
_chemical_formula_structural YCo2
_chemical_formula_sum 'Y8 Co16'
_cell_volume 371.928882763
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.125000 0.125000 0.125000 0 . 1
Y Y2 1 0.875000 0.375000 0.375000 0 . 1
Y Y3 1 0.125000 0.625000 0.625000 0 . 1
Y Y4 1 0.875000 0.875000 0.875000 0 . 1
Y Y5 1 0.625000 0.125000 0.625000 0 . 1
Y Y6 1 0.375000 0.375000 0.875000 0 . 1
Y Y7 1 0.625000 0.625000 0.125000 0 . 1
Y Y8 1 0.375000 0.875000 0.375000 0 . 1
Co Co9 1 0.250000 0.000000 0.750000 0 . 1
Co Co10 1 0.500000 0.000000 0.000000 0 . 1
Co Co11 1 0.000000 0.250000 0.750000 0 . 1
Co Co12 1 0.250000 0.250000 0.500000 0 . 1
Co Co13 1 0.250000 0.500000 0.250000 0 . 1
Co Co14 1 0.500000 0.500000 0.500000 0 . 1
Co Co15 1 0.000000 0.750000 0.250000 0 . 1
Co Co16 1 0.250000 0.750000 0.000000 0 . 1
Co Co17 1 0.750000 0.000000 0.250000 0 . 1
Co Co18 1 0.000000 0.000000 0.500000 0 . 1
Co Co19 1 0.500000 0.250000 0.250000 0 . 1
Co Co20 1 0.750000 0.250000 0.000000 0 . 1
Co Co21 1 0.750000 0.500000 0.750000 0 . 1
Co Co22 1 0.000000 0.500000 0.000000 0 . 1
Co Co23 1 0.500000 0.750000 0.750000 0 . 1
Co Co24 1 0.750000 0.750000 0.500000 0 . 1
|
Y8 Co16
1.0
7.191508 0.000000 0.000000
0.000000 7.191508 0.000000
0.000000 0.000000 7.191508
Y Co
8 16
direct
0.125000 0.125000 0.125000 Y
0.875000 0.375000 0.375000 Y
0.125000 0.625000 0.625000 Y
0.875000 0.875000 0.875000 Y
0.625000 0.125000 0.625000 Y
0.375000 0.375000 0.875000 Y
0.625000 0.625000 0.125000 Y
0.375000 0.875000 0.375000 Y
0.250000 0.000000 0.750000 Co
0.500000 0.000000 0.000000 Co
0.000000 0.250000 0.750000 Co
0.250000 0.250000 0.500000 Co
0.250000 0.500000 0.250000 Co
0.500000 0.500000 0.500000 Co
0.000000 0.750000 0.250000 Co
0.250000 0.750000 0.000000 Co
0.750000 0.000000 0.250000 Co
0.000000 0.000000 0.500000 Co
0.500000 0.250000 0.250000 Co
0.750000 0.250000 0.000000 Co
0.750000 0.500000 0.750000 Co
0.000000 0.500000 0.000000 Co
0.500000 0.750000 0.750000 Co
0.750000 0.750000 0.500000 Co
| 0.228527
| 27.899256
| 28.536829
| 29.174402
| 114.943453
| 114.943455
| 114.943457
| 0.385353
|
[[ 0.01610588 -0.00660386 -0.006604 0. 0. 0. ]
[-0.00660386 0.01610753 -0.00660262 0. 0. 0. ]
[-0.006604 -0.00660262 0.0161075 0. 0. 0. ]
[ 0. 0. 0. 0.02945839 0. 0. ]
[ 0. 0. 0. 0. 0.02945801 0. ]
[ 0. 0. 0. 0. 0. 0.02945802]]
|
[[144.31800449 100.27061375 100.27164651 0. 0.
0. ]
[100.27061375 144.28796689 100.25553622 0. 0.
0. ]
[100.27164651 100.25553622 144.28954606 0. 0.
0. ]
[ 0. 0. 0. 33.94619049 0.
0. ]
[ 0. 0. 0. 0. 33.94662947
0. ]
[ 0. 0. 0. 0. 0.
33.94661617]]
|
[[144.31800449 100.27061375 100.27164651 0. 0.
0. ]
[100.27061375 144.28796689 100.25553622 0. 0.
0. ]
[100.27164651 100.25553622 144.28954606 0. 0.
0. ]
[ 0. 0. 0. 33.94619049 0.
0. ]
[ 0. 0. 0. 0. 33.94662947
0. ]
[ 0. 0. 0. 0. 0.
33.94661617]]
|
mp-12961
|
YAlPd
| 9
| 189
| 181.580358
|
Full Formula (Y3 Al3 Pd3)
Reduced Formula: YAlPd
abc : 7.167248 7.167248 4.081627
angles: 90.000000 90.000000 119.999999
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Y 0.415689 0.415689 0.5
1 Y 0.584311 0 0.5
2 Y 0 0.584311 0.5
3 Al 0 0.237356 0
4 Al 0.762644 0.762644 0
5 Al 0.237356 0 0
6 Pd 0.666667 0.333333 0
7 Pd 0 0 0.5
8 Pd 0.333333 0.666667 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YAlPd
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.16724779
_cell_length_b 7.16724820202
_cell_length_c 4.08162747
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998052
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural YAlPd
_chemical_formula_sum 'Y3 Al3 Pd3'
_cell_volume 181.580358047
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.415689 0.415689 0.500000 0 . 1
Y Y2 1 0.584311 0.000000 0.500000 0 . 1
Y Y3 1 0.000000 0.584311 0.500000 0 . 1
Al Al4 1 0.000000 0.237356 0.000000 0 . 1
Al Al5 1 0.762644 0.762644 0.000000 0 . 1
Al Al6 1 0.237356 0.000000 0.000000 0 . 1
Pd Pd7 1 0.666667 0.333333 0.000000 0 . 1
Pd Pd8 1 0.000000 0.000000 0.500000 0 . 1
Pd Pd9 1 0.333333 0.666667 0.000000 0 . 1
|
Y3 Al3 Pd3
1.0
7.167248 0.000000 0.000000
-3.583624 6.207019 0.000000
0.000000 0.000000 4.081627
Y Al Pd
3 3 3
direct
0.415689 0.415689 0.500000 Y
0.584311 0.000000 0.500000 Y
0.000000 0.584311 0.500000 Y
0.000000 0.237356 0.000000 Al
0.762644 0.762644 0.000000 Al
0.237356 0.000000 0.000000 Al
0.666667 0.333333 0.000000 Pd
0.000000 0.000000 0.500000 Pd
0.333333 0.666667 0.000000 Pd
| 4.012755
| 18.04934
| 25.266763
| 32.484187
| 91.929811
| 92.574978
| 93.220144
| 0.374914
|
[[ 2.47884010e-02 7.95298328e-03 -2.76116548e-02 0.00000000e+00
-3.03570360e-18 0.00000000e+00]
[ 7.95298328e-03 2.40655909e-02 -2.69926681e-02 0.00000000e+00
-9.73959551e-19 0.00000000e+00]
[-2.76116548e-02 -2.69926681e-02 5.53265517e-02 0.00000000e+00
2.12676340e-18 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.06231916e-02
0.00000000e+00 -2.13060607e-18]
[-3.03570360e-18 -9.73959551e-19 2.12676340e-18 0.00000000e+00
2.04906276e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -2.13060607e-18
0.00000000e+00 3.47954376e-02]]
|
[[1.21745900e+02 6.16545000e+01 9.08393000e+01 0.00000000e+00
1.15389222e-14 0.00000000e+00]
[6.16545000e+01 1.22996200e+02 9.07770000e+01 0.00000000e+00
5.55848812e-15 0.00000000e+00]
[9.08393000e+01 9.07770000e+01 1.07697600e+02 0.00000000e+00
6.59457606e-15 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 4.84891000e+01
0.00000000e+00 2.96910106e-15]
[1.15389222e-14 5.55848812e-15 6.59457606e-15 0.00000000e+00
4.88028000e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.96910106e-15
0.00000000e+00 2.87394000e+01]]
|
[[121.7459 61.6545 90.8393 0. 0. 0. ]
[ 61.6545 122.9962 90.777 0. 0. 0. ]
[ 90.8393 90.777 107.6976 0. 0. 0. ]
[ 0. 0. 0. 48.4891 0. 0. ]
[ 0. 0. 0. 0. 48.8028 0. ]
[ 0. 0. 0. 0. 0. 28.7394]]
|
mp-1299
|
SiPt2
| 6
| 139
| 95.073343
|
Full Formula (Si2 Pt4)
Reduced Formula: SiPt2
abc : 3.981634 3.981634 5.997028
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- ----
0 Si 0 0 0
1 Si 0.5 0.5 0.5
2 Pt 0.5 0 0.75
3 Pt 0 0.5 0.75
4 Pt 0 0.5 0.25
5 Pt 0.5 0 0.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiPt2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.98163419
_cell_length_b 3.98163419
_cell_length_c 5.99702762
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural SiPt2
_chemical_formula_sum 'Si2 Pt4'
_cell_volume 95.0733425766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.000000 0.000000 0.000000 0 . 1
Si Si2 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt3 1 0.500000 0.000000 0.750000 0 . 1
Pt Pt4 1 0.000000 0.500000 0.750000 0 . 1
Pt Pt5 1 0.000000 0.500000 0.250000 0 . 1
Pt Pt6 1 0.500000 0.000000 0.250000 0 . 1
|
Si2 Pt4
1.0
3.981634 0.000000 0.000000
0.000000 3.981634 0.000000
0.000000 0.000000 5.997028
Si Pt
2 4
direct
0.000000 0.000000 0.000000 Si
0.500000 0.500000 0.500000 Si
0.500000 0.000000 0.750000 Pt
0.000000 0.500000 0.750000 Pt
0.000000 0.500000 0.250000 Pt
0.500000 0.000000 0.250000 Pt
| 0.849688
| 61.581361
| 66.673617
| 71.765872
| 201.007278
| 203.296022
| 205.584766
| 0.352178
|
[[ 0.00718253 -0.00389569 -0.00201523 0. 0. 0. ]
[-0.00389569 0.007183 -0.00201524 0. 0. 0. ]
[-0.00201523 -0.00201524 0.00646174 0. 0. 0. ]
[ 0. 0. 0. 0.01780758 0. 0. ]
[ 0. 0. 0. 0. 0.01781143 0. ]
[ 0. 0. 0. 0. 0. 0.00723647]]
|
[[291.43844531 201.16284636 153.62847078 0. 0.
0. ]
[201.16284636 291.41776338 153.62207768 0. 0.
0. ]
[153.62847078 153.62207768 250.57989162 0. 0.
0. ]
[ 0. 0. 0. 56.1558513 0.
0. ]
[ 0. 0. 0. 0. 56.14372583
0. ]
[ 0. 0. 0. 0. 0.
138.1888824 ]]
|
[[291.43844531 201.16284636 153.62847078 0. 0.
0. ]
[201.16284636 291.41776338 153.62207768 0. 0.
0. ]
[153.62847078 153.62207768 250.57989162 0. 0.
0. ]
[ 0. 0. 0. 56.1558513 0.
0. ]
[ 0. 0. 0. 0. 56.14372583
0. ]
[ 0. 0. 0. 0. 0.
138.1888824 ]]
|
mp-12990
|
Ti2AlC
| 8
| 194
| 112.035535
|
Full Formula (Ti4 Al2 C2)
Reduced Formula: Ti2AlC
abc : 3.068509 3.068509 13.739483
angles: 90.000000 90.000000 120.000015
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.333333 0.666667 0.083461
1 Ti 0.666667 0.333333 0.583461
2 Ti 0.666667 0.333333 0.916539
3 Ti 0.333333 0.666667 0.416539
4 Al 0.333333 0.666667 0.75
5 Al 0.666667 0.333333 0.25
6 C 0 0 0
7 C 0 0 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ti2AlC
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.06850901
_cell_length_b 3.06850899388
_cell_length_c 13.73948344
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000010846
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti2AlC
_chemical_formula_sum 'Ti4 Al2 C2'
_cell_volume 112.035535053
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ti Ti1 1 0.333333 0.666667 0.083461 0 . 1
Ti Ti2 1 0.666667 0.333333 0.583461 0 . 1
Ti Ti3 1 0.666667 0.333333 0.916539 0 . 1
Ti Ti4 1 0.333333 0.666667 0.416539 0 . 1
Al Al5 1 0.333333 0.666667 0.750000 0 . 1
Al Al6 1 0.666667 0.333333 0.250000 0 . 1
C C7 1 0.000000 0.000000 0.000000 0 . 1
C C8 1 0.000000 0.000000 0.500000 0 . 1
|
Ti4 Al2 C2
1.0
3.068509 0.000000 0.000000
-1.534255 2.657406 0.000000
0.000000 0.000000 13.739483
Ti Al C
4 2 2
direct
0.333333 0.666667 0.083461 Ti
0.666667 0.333333 0.583461 Ti
0.666667 0.333333 0.916539 Ti
0.333333 0.666667 0.416539 Ti
0.333333 0.666667 0.750000 Al
0.666667 0.333333 0.250000 Al
0.000000 0.000000 0.000000 C
0.000000 0.000000 0.500000 C
| 0.021867
| 112.133723
| 112.341346
| 112.548969
| 136.68108
| 136.910119
| 137.139159
| 0.177841
|
[[ 3.54745386e-03 -5.97770202e-04 -6.48295526e-04 0.00000000e+00
0.00000000e+00 -1.07997818e-06]
[-5.97770202e-04 3.55915467e-03 -6.56967039e-04 0.00000000e+00
0.00000000e+00 -8.73636501e-07]
[-6.48295526e-04 -6.56967039e-04 4.01575859e-03 0.00000000e+00
0.00000000e+00 -7.73886479e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.43977552e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
9.39928870e-03 0.00000000e+00]
[-1.07997818e-06 -8.73636501e-07 -7.73886479e-07 0.00000000e+00
0.00000000e+00 8.38335497e-03]]
|
[[3.03096740e+02 6.18043105e+01 5.90423177e+01 0.00000000e+00
0.00000000e+00 5.09371750e-02]
[6.18043105e+01 3.02316771e+02 5.94357556e+01 0.00000000e+00
0.00000000e+00 4.49532200e-02]
[5.90423177e+01 5.94357556e+01 2.68274152e+02 0.00000000e+00
0.00000000e+00 3.85649183e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.05934722e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.06391029e+02 0.00000000e+00]
[5.09371750e-02 4.49532200e-02 3.85649183e-02 0.00000000e+00
0.00000000e+00 1.19284001e+02]]
|
[[3.03096740e+02 6.18043105e+01 5.90423177e+01 0.00000000e+00
0.00000000e+00 5.09371750e-02]
[6.18043105e+01 3.02316771e+02 5.94357556e+01 0.00000000e+00
0.00000000e+00 4.49532200e-02]
[5.90423177e+01 5.94357556e+01 2.68274152e+02 0.00000000e+00
0.00000000e+00 3.85649183e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.05934722e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.06391029e+02 0.00000000e+00]
[5.09371750e-02 4.49532200e-02 3.85649183e-02 0.00000000e+00
0.00000000e+00 1.19284001e+02]]
|
mp-13
|
Fe
| 2
| 229
| 22.854556
|
Full Formula (Fe2)
Reduced Formula: Fe
abc : 2.837860 2.837860 2.837860
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Fe 0 0 0
1 Fe 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Fe
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 2.83785977
_cell_length_b 2.83785977
_cell_length_c 2.83785977
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 229
_chemical_formula_structural Fe
_chemical_formula_sum Fe2
_cell_volume 22.8545562995
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Fe Fe1 1 0.000000 0.000000 0.000000 0 . 1
Fe Fe2 1 0.500000 0.500000 0.500000 0 . 1
|
Fe2
1.0
2.837860 0.000000 0.000000
0.000000 2.837860 0.000000
0.000000 0.000000 2.837860
Fe
2
direct
0.000000 0.000000 0.000000 Fe
0.500000 0.500000 0.500000 Fe
| 0.609602
| 69.378638
| 73.607976
| 77.837314
| 182.459241
| 182.459241
| 182.459241
| 0.322199
|
[[ 0.00748832 -0.0028307 -0.00283071 0. 0. 0. ]
[-0.0028307 0.00748813 -0.00283059 0. 0. 0. ]
[-0.00283071 -0.00283059 0.00748823 0. 0. 0. ]
[ 0. 0. 0. 0.01026425 0. 0. ]
[ 0. 0. 0. 0. 0.01026424 0. ]
[ 0. 0. 0. 0. 0. 0.01026422]]
|
[[247.06437303 150.15692195 150.15572874 0. 0.
0. ]
[150.15692195 247.06799685 150.15547764 0. 0.
0. ]
[150.15572874 150.15547764 247.06454073 0. 0.
0. ]
[ 0. 0. 0. 97.4255301 0.
0. ]
[ 0. 0. 0. 0. 97.42559553
0. ]
[ 0. 0. 0. 0. 0.
97.42585123]]
|
[[247.06437303 150.15692195 150.15572874 0. 0.
0. ]
[150.15692195 247.06799685 150.15547764 0. 0.
0. ]
[150.15572874 150.15547764 247.06454073 0. 0.
0. ]
[ 0. 0. 0. 97.4255301 0.
0. ]
[ 0. 0. 0. 0. 97.42559553
0. ]
[ 0. 0. 0. 0. 0.
97.42585123]]
|
mp-13010
|
YSn2
| 12
| 63
| 319.539731
|
Full Formula (Y4 Sn8)
Reduced Formula: YSn2
abc : 4.445528 16.482220 4.360997
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- --- -------- ----
0 Y 0 0.098887 0.75
1 Y 0 0.901113 0.25
2 Y 0.5 0.598887 0.75
3 Y 0.5 0.401113 0.25
4 Sn 0.5 0.936744 0.75
5 Sn 0.5 0.063256 0.25
6 Sn 0.5 0.248877 0.75
7 Sn 0.5 0.751123 0.25
8 Sn 0 0.436744 0.75
9 Sn 0 0.563256 0.25
10 Sn 0 0.748877 0.75
11 Sn 0 0.251123 0.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YSn2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.44552806
_cell_length_b 16.48222045
_cell_length_c 4.36099703
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 63
_chemical_formula_structural YSn2
_chemical_formula_sum 'Y4 Sn8'
_cell_volume 319.539731022
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.098887 0.750000 0 . 1
Y Y2 1 0.000000 0.901113 0.250000 0 . 1
Y Y3 1 0.500000 0.598887 0.750000 0 . 1
Y Y4 1 0.500000 0.401113 0.250000 0 . 1
Sn Sn5 1 0.500000 0.936744 0.750000 0 . 1
Sn Sn6 1 0.500000 0.063256 0.250000 0 . 1
Sn Sn7 1 0.500000 0.248877 0.750000 0 . 1
Sn Sn8 1 0.500000 0.751123 0.250000 0 . 1
Sn Sn9 1 0.000000 0.436744 0.750000 0 . 1
Sn Sn10 1 0.000000 0.563256 0.250000 0 . 1
Sn Sn11 1 0.000000 0.748877 0.750000 0 . 1
Sn Sn12 1 0.000000 0.251123 0.250000 0 . 1
|
Y4 Sn8
1.0
4.445528 0.000000 0.000000
0.000000 16.482220 0.000000
0.000000 0.000000 4.360997
Y Sn
4 8
direct
0.000000 0.098887 0.750000 Y
0.000000 0.901113 0.250000 Y
0.500000 0.598887 0.750000 Y
0.500000 0.401113 0.250000 Y
0.500000 0.936744 0.750000 Sn
0.500000 0.063256 0.250000 Sn
0.500000 0.248877 0.750000 Sn
0.500000 0.751123 0.250000 Sn
0.000000 0.436744 0.750000 Sn
0.000000 0.563256 0.250000 Sn
0.000000 0.748877 0.750000 Sn
0.000000 0.251123 0.250000 Sn
| 0.671126
| 33.590737
| 35.72649
| 37.862242
| 57.114205
| 58.122557
| 59.130909
| 0.244925
|
[[ 0.01661074 -0.00441363 -0.00737828 0. 0. 0. ]
[-0.00441363 0.01498708 -0.00218904 0. 0. 0. ]
[-0.00737828 -0.00218904 0.01387285 0. 0. 0. ]
[ 0. 0. 0. 0.02575173 0. 0. ]
[ 0. 0. 0. 0. 0.01644149 0. ]
[ 0. 0. 0. 0. 0. 0.02738853]]
|
[[ 94.68204404 36.06995714 56.04823289 0. 0.
0. ]
[ 36.06995714 82.03942359 32.12904668 0. 0.
0. ]
[ 56.04823289 32.12904668 106.96224031 0. 0.
0. ]
[ 0. 0. 0. 38.83233984 0.
0. ]
[ 0. 0. 0. 0. 60.8217435
0. ]
[ 0. 0. 0. 0. 0.
36.51163683]]
|
[[ 94.68204404 36.06995714 56.04823289 0. 0.
0. ]
[ 36.06995714 82.03942359 32.12904668 0. 0.
0. ]
[ 56.04823289 32.12904668 106.96224031 0. 0.
0. ]
[ 0. 0. 0. 38.83233984 0.
0. ]
[ 0. 0. 0. 0. 60.8217435
0. ]
[ 0. 0. 0. 0. 0.
36.51163683]]
|
mp-13082
|
Mn2CoSi
| 16
| 216
| 178.097453
|
Full Formula (Mn8 Co4 Si4)
Reduced Formula: Mn2CoSi
abc : 5.626253 5.626253 5.626253
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Mn 0.25 0.75 0.25
1 Mn 0 0 0
2 Mn 0.25 0.25 0.75
3 Mn 0 0.5 0.5
4 Mn 0.75 0.75 0.75
5 Mn 0.5 0 0.5
6 Mn 0.75 0.25 0.25
7 Mn 0.5 0.5 0
8 Co 0 0 0.5
9 Co 0 0.5 0
10 Co 0.5 0 0
11 Co 0.5 0.5 0.5
12 Si 0.25 0.75 0.75
13 Si 0.25 0.25 0.25
14 Si 0.75 0.75 0.25
15 Si 0.75 0.25 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Mn2CoSi
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.62625272
_cell_length_b 5.62625272
_cell_length_c 5.62625272
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 216
_chemical_formula_structural Mn2CoSi
_chemical_formula_sum 'Mn8 Co4 Si4'
_cell_volume 178.09745264
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mn Mn1 1 0.250000 0.750000 0.250000 0 . 1
Mn Mn2 1 0.000000 0.000000 0.000000 0 . 1
Mn Mn3 1 0.250000 0.250000 0.750000 0 . 1
Mn Mn4 1 0.000000 0.500000 0.500000 0 . 1
Mn Mn5 1 0.750000 0.750000 0.750000 0 . 1
Mn Mn6 1 0.500000 0.000000 0.500000 0 . 1
Mn Mn7 1 0.750000 0.250000 0.250000 0 . 1
Mn Mn8 1 0.500000 0.500000 0.000000 0 . 1
Co Co9 1 0.000000 0.000000 0.500000 0 . 1
Co Co10 1 0.000000 0.500000 0.000000 0 . 1
Co Co11 1 0.500000 0.000000 0.000000 0 . 1
Co Co12 1 0.500000 0.500000 0.500000 0 . 1
Si Si13 1 0.250000 0.750000 0.750000 0 . 1
Si Si14 1 0.250000 0.250000 0.250000 0 . 1
Si Si15 1 0.750000 0.750000 0.250000 0 . 1
Si Si16 1 0.750000 0.250000 0.750000 0 . 1
|
Mn8 Co4 Si4
1.0
5.626253 0.000000 0.000000
0.000000 5.626253 0.000000
0.000000 0.000000 5.626253
Mn Co Si
8 4 4
direct
0.250000 0.750000 0.250000 Mn
0.000000 0.000000 0.000000 Mn
0.250000 0.250000 0.750000 Mn
0.000000 0.500000 0.500000 Mn
0.750000 0.750000 0.750000 Mn
0.500000 0.000000 0.500000 Mn
0.750000 0.250000 0.250000 Mn
0.500000 0.500000 0.000000 Mn
0.000000 0.000000 0.500000 Co
0.000000 0.500000 0.000000 Co
0.500000 0.000000 0.000000 Co
0.500000 0.500000 0.500000 Co
0.250000 0.750000 0.750000 Si
0.250000 0.250000 0.250000 Si
0.750000 0.750000 0.250000 Si
0.750000 0.250000 0.750000 Si
| 1.930372
| 76.554696
| 91.332142
| 106.109588
| 211.250573
| 211.256905
| 211.263238
| 0.311064
|
[[ 0.00769564 -0.00308153 -0.00308141 0. 0. 0. ]
[-0.00308153 0.00817165 -0.00348959 0. 0. 0. ]
[-0.00308141 -0.00348959 0.00817148 0. 0. 0. ]
[ 0. 0. 0. 0.00679701 0. 0. ]
[ 0. 0. 0. 0. 0.00679704 0. ]
[ 0. 0. 0. 0. 0. 0.00679699]]
|
[[274.76545708 180.83855689 180.83840695 0. 0.
0. ]
[180.83855689 268.68833789 182.93504572 0. 0.
0. ]
[180.83840695 182.93504572 268.69132668 0. 0.
0. ]
[ 0. 0. 0. 147.12350974 0.
0. ]
[ 0. 0. 0. 0. 147.12288269
0. ]
[ 0. 0. 0. 0. 0.
147.12384395]]
|
[[274.76545708 180.83855689 180.83840695 0. 0.
0. ]
[180.83855689 268.68833789 182.93504572 0. 0.
0. ]
[180.83840695 182.93504572 268.69132668 0. 0.
0. ]
[ 0. 0. 0. 147.12350974 0.
0. ]
[ 0. 0. 0. 0. 147.12288269
0. ]
[ 0. 0. 0. 0. 0.
147.12384395]]
|
mp-13090
|
YMgAl
| 9
| 189
| 214.173468
|
Full Formula (Y3 Mg3 Al3)
Reduced Formula: YMgAl
abc : 7.380252 7.380252 4.540385
angles: 90.000000 90.000000 119.999999
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Y 0 0.567631 0
1 Y 0.432369 0.432369 0
2 Y 0.567631 1 0
3 Mg 0.758522 0.758522 0.5
4 Mg 0.241478 0 0.5
5 Mg 0 0.241478 0.5
6 Al 0.666667 0.333333 0.5
7 Al 0 0 0
8 Al 0.333333 0.666667 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YMgAl
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.38025227
_cell_length_b 7.38025186841
_cell_length_c 4.54038452
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997273
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural YMgAl
_chemical_formula_sum 'Y3 Mg3 Al3'
_cell_volume 214.173467669
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.567631 0.000000 0 . 1
Y Y2 1 0.432369 0.432369 0.000000 0 . 1
Y Y3 1 0.567631 1.000000 0.000000 0 . 1
Mg Mg4 1 0.758522 0.758522 0.500000 0 . 1
Mg Mg5 1 0.241478 0.000000 0.500000 0 . 1
Mg Mg6 1 0.000000 0.241478 0.500000 0 . 1
Al Al7 1 0.666667 0.333333 0.500000 0 . 1
Al Al8 1 0.000000 0.000000 0.000000 0 . 1
Al Al9 1 0.333333 0.666667 0.500000 0 . 1
|
Y3 Mg3 Al3
1.0
7.380252 0.000000 0.000000
-3.690126 6.391486 0.000000
0.000000 0.000000 4.540385
Y Mg Al
3 3 3
direct
0.000000 0.567631 0.000000 Y
0.432369 0.432369 0.000000 Y
0.567631 1.000000 0.000000 Y
0.758522 0.758522 0.500000 Mg
0.241478 0.000000 0.500000 Mg
0.000000 0.241478 0.500000 Mg
0.666667 0.333333 0.500000 Al
0.000000 0.000000 0.000000 Al
0.333333 0.666667 0.500000 Al
| 0.318031
| 42.57062
| 43.921164
| 45.271708
| 57.417534
| 57.440011
| 57.462489
| 0.195332
|
[[ 0.01107928 -0.00165075 -0.00342165 0. 0. 0. ]
[-0.00165075 0.01103617 -0.00340228 0. 0. 0. ]
[-0.00342165 -0.00340228 0.01225018 0. 0. 0. ]
[ 0. 0. 0. 0.01704324 0. 0. ]
[ 0. 0. 0. 0. 0.01704503 0. ]
[ 0. 0. 0. 0. 0. 0.02624321]]
|
[[105.78498098 27.26644006 37.12003091 0. 0.
0. ]
[ 27.26644006 106.12378364 37.08998273 0. 0.
0. ]
[ 37.12003091 37.08998273 102.30072485 0. 0.
0. ]
[ 0. 0. 0. 58.67429459 0.
0. ]
[ 0. 0. 0. 0. 58.66814419
0. ]
[ 0. 0. 0. 0. 0.
38.10508776]]
|
[[105.78498098 27.26644006 37.12003091 0. 0.
0. ]
[ 27.26644006 106.12378364 37.08998273 0. 0.
0. ]
[ 37.12003091 37.08998273 102.30072485 0. 0.
0. ]
[ 0. 0. 0. 58.67429459 0.
0. ]
[ 0. 0. 0. 0. 58.66814419
0. ]
[ 0. 0. 0. 0. 0.
38.10508776]]
|
mp-131
|
Zr
| 2
| 194
| 47.054835
|
Full Formula (Zr2)
Reduced Formula: Zr
abc : 3.238224 3.238225 5.181551
angles: 90.000000 90.000000 119.999993
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Zr 0.333333 0.666667 0.75
1 Zr 0.666667 0.333333 0.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Zr
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.23822385
_cell_length_b 3.23822467147
_cell_length_c 5.1815511
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001722
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Zr
_chemical_formula_sum Zr2
_cell_volume 47.0548349073
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zr Zr1 1 0.333333 0.666667 0.750000 0 . 1
Zr Zr2 1 0.666667 0.333333 0.250000 0 . 1
|
Zr2
1.0
3.238224 0.000000 0.000000
-1.619112 2.804385 0.000000
0.000000 0.000000 5.181551
Zr
2
direct
0.333333 0.666667 0.750000 Zr
0.666667 0.333333 0.250000 Zr
| 0.280991
| 33.084434
| 34.000939
| 34.917443
| 93.9426
| 94.129122
| 94.315643
| 0.338801
|
[[ 0.00941026 -0.0028438 -0.00271751 0. 0. 0. ]
[-0.0028438 0.00940014 -0.00274209 0. 0. 0. ]
[-0.00271751 -0.00274209 0.0084412 0. 0. 0. ]
[ 0. 0. 0. 0.03884503 0. 0. ]
[ 0. 0. 0. 0. 0.03889555 0. ]
[ 0. 0. 0. 0. 0. 0.02598121]]
|
[[144.85612847 63.43791084 67.24163364 0. 0.
0. ]
[ 63.43791084 145.29918667 67.62272554 0. 0.
0. ]
[ 67.24163364 67.62272554 162.08093482 0. 0.
0. ]
[ 0. 0. 0. 25.74331611 0.
0. ]
[ 0. 0. 0. 0. 25.70987902
0. ]
[ 0. 0. 0. 0. 0.
38.48935956]]
|
[[144.85612847 63.43791084 67.24163364 0. 0.
0. ]
[ 63.43791084 145.29918667 67.62272554 0. 0.
0. ]
[ 67.24163364 67.62272554 162.08093482 0. 0.
0. ]
[ 0. 0. 0. 25.74331611 0.
0. ]
[ 0. 0. 0. 0. 25.70987902
0. ]
[ 0. 0. 0. 0. 0.
38.48935956]]
|
mp-13138
|
Cu3Sn
| 8
| 194
| 117.243079
|
Full Formula (Cu6 Sn2)
Reduced Formula: Cu3Sn
abc : 5.599695 5.599695 4.317456
angles: 90.000000 90.000000 119.999996
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Cu 0.155279 0.844721 0.75
1 Cu 0.310558 0.155279 0.25
2 Cu 0.844721 0.689442 0.25
3 Cu 0.155279 0.310558 0.75
4 Cu 0.689442 0.844721 0.75
5 Cu 0.844721 0.155279 0.25
6 Sn 0.333333 0.666667 0.25
7 Sn 0.666667 0.333333 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Cu3Sn
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.59969467
_cell_length_b 5.59969456561
_cell_length_c 4.31745579
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000558
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Cu3Sn
_chemical_formula_sum 'Cu6 Sn2'
_cell_volume 117.243078882
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cu Cu1 1 0.155279 0.844721 0.750000 0 . 1
Cu Cu2 1 0.310558 0.155279 0.250000 0 . 1
Cu Cu3 1 0.844721 0.689442 0.250000 0 . 1
Cu Cu4 1 0.155279 0.310558 0.750000 0 . 1
Cu Cu5 1 0.689442 0.844721 0.750000 0 . 1
Cu Cu6 1 0.844721 0.155279 0.250000 0 . 1
Sn Sn7 1 0.333333 0.666667 0.250000 0 . 1
Sn Sn8 1 0.666667 0.333333 0.750000 0 . 1
|
Cu6 Sn2
1.0
5.599695 0.000000 0.000000
-2.799847 4.849478 0.000000
0.000000 0.000000 4.317456
Cu Sn
6 2
direct
0.155279 0.844721 0.750000 Cu
0.310558 0.155279 0.250000 Cu
0.844721 0.689442 0.250000 Cu
0.155279 0.310558 0.750000 Cu
0.689442 0.844721 0.750000 Cu
0.844721 0.155279 0.250000 Cu
0.333333 0.666667 0.250000 Sn
0.666667 0.333333 0.750000 Sn
| 0.554087
| 35.224213
| 37.128783
| 39.033354
| 105.71087
| 106.418485
| 107.1261
| 0.343727
|
[[ 1.44701782e-02 -7.82689301e-03 -2.98962417e-03 0.00000000e+00
-1.49837027e-05 -1.69226543e-05]
[-7.82689301e-03 1.46200269e-02 -3.14631362e-03 0.00000000e+00
2.07611929e-06 3.16102008e-05]
[-2.98962417e-03 -3.14631362e-03 8.29522167e-03 0.00000000e+00
5.86050102e-06 -6.80269649e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.99688476e-02
0.00000000e+00 0.00000000e+00]
[-1.49837027e-05 2.07611929e-06 5.86050102e-06 0.00000000e+00
1.98924987e-02 4.48881171e-09]
[-1.69226543e-05 3.16102008e-05 -6.80269649e-06 0.00000000e+00
4.48881171e-09 3.36221236e-02]]
|
[[ 1.34910549e+02 9.00381260e+01 8.27729082e+01 0.00000000e+00
6.78365733e-02 0.00000000e+00]
[ 9.00381260e+01 1.34569523e+02 8.34911352e+01 0.00000000e+00
2.91779600e-02 -6.43064933e-02]
[ 8.27729082e+01 8.34911352e+01 1.82050492e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.00780025e+01
0.00000000e+00 0.00000000e+00]
[ 6.78365733e-02 2.91779600e-02 0.00000000e+00 0.00000000e+00
5.02702536e+01 0.00000000e+00]
[ 0.00000000e+00 -6.43064933e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.97423817e+01]]
|
[[ 1.34910549e+02 9.00381260e+01 8.27729082e+01 0.00000000e+00
6.78365733e-02 0.00000000e+00]
[ 9.00381260e+01 1.34569523e+02 8.34911352e+01 0.00000000e+00
2.91779600e-02 -6.43064933e-02]
[ 8.27729082e+01 8.34911352e+01 1.82050492e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.00780025e+01
0.00000000e+00 0.00000000e+00]
[ 6.78365733e-02 2.91779600e-02 0.00000000e+00 0.00000000e+00
5.02702536e+01 0.00000000e+00]
[ 0.00000000e+00 -6.43064933e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.97423817e+01]]
|
mp-1314
|
Li12Si7
| 152
| 62
| 2,398.906164
|
Full Formula (Li96 Si56)
Reduced Formula: Li12Si7
abc : 8.538798 14.304680 19.639859
angles: 90.000000 90.000000 90.000000
Sites (152)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.66336 0.833688 0.75
1 Li 0.16336 0.666312 0.75
2 Li 0.83664 0.333688 0.25
3 Li 0.33664 0.166312 0.25
4 Li 0.612667 0.631238 0.75
5 Li 0.112667 0.868762 0.75
6 Li 0.887333 0.131238 0.25
7 Li 0.387333 0.368762 0.25
8 Li 0.497703 0.472191 0.625198
9 Li 0.997703 0.027809 0.874802
10 Li 0.002297 0.972191 0.374802
11 Li 0.502297 0.527809 0.125198
12 Li 0.502297 0.527809 0.374802
13 Li 0.002297 0.972191 0.125198
14 Li 0.997703 0.027809 0.625198
15 Li 0.497703 0.472191 0.874802
16 Li 0.843076 0.495332 0.611562
17 Li 0.343076 0.004668 0.888438
18 Li 0.656924 0.995332 0.388438
19 Li 0.156924 0.504668 0.111562
20 Li 0.156924 0.504668 0.388438
21 Li 0.656924 0.995332 0.111562
22 Li 0.343076 0.004668 0.611562
23 Li 0.843076 0.495332 0.888438
24 Li 0.877074 0.659909 0.834004
25 Li 0.377074 0.840091 0.665996
26 Li 0.622926 0.159909 0.165996
27 Li 0.122926 0.340091 0.334004
28 Li 0.122926 0.340091 0.165996
29 Li 0.622926 0.159909 0.334004
30 Li 0.377074 0.840091 0.834004
31 Li 0.877074 0.659909 0.665996
32 Li 0.370136 0.934222 0.027826
33 Li 0.870136 0.565778 0.472174
34 Li 0.129864 0.434222 0.972174
35 Li 0.629864 0.065778 0.527826
36 Li 0.629864 0.065778 0.972174
37 Li 0.129864 0.434222 0.527826
38 Li 0.870136 0.565778 0.027826
39 Li 0.370136 0.934222 0.472174
40 Li 0.630371 0.263213 0.887406
41 Li 0.130371 0.236787 0.612594
42 Li 0.869629 0.763213 0.112594
43 Li 0.369629 0.736787 0.387406
44 Li 0.369629 0.736787 0.112594
45 Li 0.869629 0.763213 0.387406
46 Li 0.130371 0.236787 0.887406
47 Li 0.630371 0.263213 0.612594
48 Li 0.367134 0.567063 0.004681
49 Li 0.867134 0.932937 0.495319
50 Li 0.132866 0.067063 0.995319
51 Li 0.632866 0.432937 0.504681
52 Li 0.632866 0.432937 0.995319
53 Li 0.132866 0.067063 0.504681
54 Li 0.867134 0.932937 0.004681
55 Li 0.367134 0.567063 0.495319
56 Li 0.372141 0.638497 0.855118
57 Li 0.872141 0.861503 0.644882
58 Li 0.127859 0.138497 0.144882
59 Li 0.627859 0.361503 0.355118
60 Li 0.627859 0.361503 0.144882
61 Li 0.127859 0.138497 0.355118
62 Li 0.872141 0.861503 0.855118
63 Li 0.372141 0.638497 0.644882
64 Li 0.870583 0.743516 0.96825
65 Li 0.370583 0.756484 0.53175
66 Li 0.629417 0.243516 0.03175
67 Li 0.129417 0.256484 0.46825
68 Li 0.129417 0.256484 0.03175
69 Li 0.629417 0.243516 0.46825
70 Li 0.370583 0.756484 0.96825
71 Li 0.870583 0.743516 0.53175
72 Li 0.137833 0.477934 0.671289
73 Li 0.637833 0.022066 0.828711
74 Li 0.362167 0.977934 0.328711
75 Li 0.862167 0.522066 0.171289
76 Li 0.862167 0.522066 0.328711
77 Li 0.362167 0.977934 0.171289
78 Li 0.637833 0.022066 0.671289
79 Li 0.137833 0.477934 0.828711
80 Li 0.862332 0.162192 0.688636
81 Li 0.362332 0.337808 0.811364
82 Li 0.637668 0.662192 0.311364
83 Li 0.137668 0.837808 0.188636
84 Li 0.137668 0.837808 0.311364
85 Li 0.637668 0.662192 0.188636
86 Li 0.362332 0.337808 0.688636
87 Li 0.862332 0.162192 0.811364
88 Li 0.609227 0.843789 0.18692
89 Li 0.109227 0.656211 0.31308
90 Li 0.890773 0.343789 0.81308
91 Li 0.390773 0.156211 0.68692
92 Li 0.390773 0.156211 0.81308
93 Li 0.890773 0.343789 0.68692
94 Li 0.109227 0.656211 0.18692
95 Li 0.609227 0.843789 0.31308
96 Si 0.615861 0.492348 0.25
97 Si 0.115861 0.007652 0.25
98 Si 0.884139 0.992348 0.75
99 Si 0.384139 0.507652 0.75
100 Si 0.122725 0.488198 0.25
101 Si 0.622725 0.011802 0.25
102 Si 0.377275 0.988198 0.75
103 Si 0.877275 0.511802 0.75
104 Si 0.37199 0.736274 0.25
105 Si 0.87199 0.763726 0.25
106 Si 0.12801 0.236274 0.75
107 Si 0.62801 0.263726 0.75
108 Si 0.367509 0.569874 0.25
109 Si 0.867509 0.930126 0.25
110 Si 0.132491 0.069874 0.75
111 Si 0.632491 0.430126 0.75
112 Si 0.124008 0.751787 0.632222
113 Si 0.624008 0.748213 0.867778
114 Si 0.375992 0.251787 0.367778
115 Si 0.875992 0.248213 0.132222
116 Si 0.875992 0.248213 0.367778
117 Si 0.375992 0.251787 0.132222
118 Si 0.624008 0.748213 0.632222
119 Si 0.124008 0.751787 0.867778
120 Si 0.106495 0.61386 0.565103
121 Si 0.606495 0.88614 0.934897
122 Si 0.393505 0.11386 0.434897
123 Si 0.893505 0.38614 0.065103
124 Si 0.893505 0.38614 0.434897
125 Si 0.393505 0.11386 0.065103
126 Si 0.606495 0.88614 0.565103
127 Si 0.106495 0.61386 0.934897
128 Si 0.118176 0.666221 0.449576
129 Si 0.618176 0.833779 0.050424
130 Si 0.381824 0.166221 0.550424
131 Si 0.881824 0.333779 0.949576
132 Si 0.881824 0.333779 0.550424
133 Si 0.381824 0.166221 0.949576
134 Si 0.618176 0.833779 0.449576
135 Si 0.118176 0.666221 0.050424
136 Si 0.119473 0.831397 0.446971
137 Si 0.619473 0.668603 0.053029
138 Si 0.380527 0.331397 0.553029
139 Si 0.880527 0.168603 0.946971
140 Si 0.880527 0.168603 0.553029
141 Si 0.380527 0.331397 0.946971
142 Si 0.619473 0.668603 0.446971
143 Si 0.119473 0.831397 0.053029
144 Si 0.130921 0.885895 0.560949
145 Si 0.630921 0.614105 0.939051
146 Si 0.369079 0.385895 0.439051
147 Si 0.869079 0.114105 0.060949
148 Si 0.869079 0.114105 0.439051
149 Si 0.369079 0.385895 0.060949
150 Si 0.630921 0.614105 0.560949
151 Si 0.130921 0.885895 0.939051
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Li12Si7
_symmetry_space_group_name_H-M Pnam
_cell_length_a 8.53879804
_cell_length_b 14.30468035
_cell_length_c 19.6398588
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 62
_chemical_formula_structural Li12Si7
_chemical_formula_sum 'Li96 Si56'
_cell_volume 2398.90616431
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.663360 0.833688 0.750000 0 . 1
Li Li2 1 0.163360 0.666312 0.750000 0 . 1
Li Li3 1 0.836640 0.333688 0.250000 0 . 1
Li Li4 1 0.336640 0.166312 0.250000 0 . 1
Li Li5 1 0.612667 0.631238 0.750000 0 . 1
Li Li6 1 0.112667 0.868762 0.750000 0 . 1
Li Li7 1 0.887333 0.131238 0.250000 0 . 1
Li Li8 1 0.387333 0.368762 0.250000 0 . 1
Li Li9 1 0.497703 0.472191 0.625198 0 . 1
Li Li10 1 0.997703 0.027809 0.874802 0 . 1
Li Li11 1 0.002297 0.972191 0.374802 0 . 1
Li Li12 1 0.502297 0.527809 0.125198 0 . 1
Li Li13 1 0.502297 0.527809 0.374802 0 . 1
Li Li14 1 0.002297 0.972191 0.125198 0 . 1
Li Li15 1 0.997703 0.027809 0.625198 0 . 1
Li Li16 1 0.497703 0.472191 0.874802 0 . 1
Li Li17 1 0.843076 0.495332 0.611562 0 . 1
Li Li18 1 0.343076 0.004668 0.888438 0 . 1
Li Li19 1 0.656924 0.995332 0.388438 0 . 1
Li Li20 1 0.156924 0.504668 0.111562 0 . 1
Li Li21 1 0.156924 0.504668 0.388438 0 . 1
Li Li22 1 0.656924 0.995332 0.111562 0 . 1
Li Li23 1 0.343076 0.004668 0.611562 0 . 1
Li Li24 1 0.843076 0.495332 0.888438 0 . 1
Li Li25 1 0.877074 0.659909 0.834004 0 . 1
Li Li26 1 0.377074 0.840091 0.665996 0 . 1
Li Li27 1 0.622926 0.159909 0.165996 0 . 1
Li Li28 1 0.122926 0.340091 0.334004 0 . 1
Li Li29 1 0.122926 0.340091 0.165996 0 . 1
Li Li30 1 0.622926 0.159909 0.334004 0 . 1
Li Li31 1 0.377074 0.840091 0.834004 0 . 1
Li Li32 1 0.877074 0.659909 0.665996 0 . 1
Li Li33 1 0.370136 0.934222 0.027826 0 . 1
Li Li34 1 0.870136 0.565778 0.472174 0 . 1
Li Li35 1 0.129864 0.434222 0.972174 0 . 1
Li Li36 1 0.629864 0.065778 0.527826 0 . 1
Li Li37 1 0.629864 0.065778 0.972174 0 . 1
Li Li38 1 0.129864 0.434222 0.527826 0 . 1
Li Li39 1 0.870136 0.565778 0.027826 0 . 1
Li Li40 1 0.370136 0.934222 0.472174 0 . 1
Li Li41 1 0.630371 0.263213 0.887406 0 . 1
Li Li42 1 0.130371 0.236787 0.612594 0 . 1
Li Li43 1 0.869629 0.763213 0.112594 0 . 1
Li Li44 1 0.369629 0.736787 0.387406 0 . 1
Li Li45 1 0.369629 0.736787 0.112594 0 . 1
Li Li46 1 0.869629 0.763213 0.387406 0 . 1
Li Li47 1 0.130371 0.236787 0.887406 0 . 1
Li Li48 1 0.630371 0.263213 0.612594 0 . 1
Li Li49 1 0.367134 0.567063 0.004681 0 . 1
Li Li50 1 0.867134 0.932937 0.495319 0 . 1
Li Li51 1 0.132866 0.067063 0.995319 0 . 1
Li Li52 1 0.632866 0.432937 0.504681 0 . 1
Li Li53 1 0.632866 0.432937 0.995319 0 . 1
Li Li54 1 0.132866 0.067063 0.504681 0 . 1
Li Li55 1 0.867134 0.932937 0.004681 0 . 1
Li Li56 1 0.367134 0.567063 0.495319 0 . 1
Li Li57 1 0.372141 0.638497 0.855118 0 . 1
Li Li58 1 0.872141 0.861503 0.644882 0 . 1
Li Li59 1 0.127859 0.138497 0.144882 0 . 1
Li Li60 1 0.627859 0.361503 0.355118 0 . 1
Li Li61 1 0.627859 0.361503 0.144882 0 . 1
Li Li62 1 0.127859 0.138497 0.355118 0 . 1
Li Li63 1 0.872141 0.861503 0.855118 0 . 1
Li Li64 1 0.372141 0.638497 0.644882 0 . 1
Li Li65 1 0.870583 0.743516 0.968250 0 . 1
Li Li66 1 0.370583 0.756484 0.531750 0 . 1
Li Li67 1 0.629417 0.243516 0.031750 0 . 1
Li Li68 1 0.129417 0.256484 0.468250 0 . 1
Li Li69 1 0.129417 0.256484 0.031750 0 . 1
Li Li70 1 0.629417 0.243516 0.468250 0 . 1
Li Li71 1 0.370583 0.756484 0.968250 0 . 1
Li Li72 1 0.870583 0.743516 0.531750 0 . 1
Li Li73 1 0.137833 0.477934 0.671289 0 . 1
Li Li74 1 0.637833 0.022066 0.828711 0 . 1
Li Li75 1 0.362167 0.977934 0.328711 0 . 1
Li Li76 1 0.862167 0.522066 0.171289 0 . 1
Li Li77 1 0.862167 0.522066 0.328711 0 . 1
Li Li78 1 0.362167 0.977934 0.171289 0 . 1
Li Li79 1 0.637833 0.022066 0.671289 0 . 1
Li Li80 1 0.137833 0.477934 0.828711 0 . 1
Li Li81 1 0.862332 0.162192 0.688636 0 . 1
Li Li82 1 0.362332 0.337808 0.811364 0 . 1
Li Li83 1 0.637668 0.662192 0.311364 0 . 1
Li Li84 1 0.137668 0.837808 0.188636 0 . 1
Li Li85 1 0.137668 0.837808 0.311364 0 . 1
Li Li86 1 0.637668 0.662192 0.188636 0 . 1
Li Li87 1 0.362332 0.337808 0.688636 0 . 1
Li Li88 1 0.862332 0.162192 0.811364 0 . 1
Li Li89 1 0.609227 0.843789 0.186920 0 . 1
Li Li90 1 0.109227 0.656211 0.313080 0 . 1
Li Li91 1 0.890773 0.343789 0.813080 0 . 1
Li Li92 1 0.390773 0.156211 0.686920 0 . 1
Li Li93 1 0.390773 0.156211 0.813080 0 . 1
Li Li94 1 0.890773 0.343789 0.686920 0 . 1
Li Li95 1 0.109227 0.656211 0.186920 0 . 1
Li Li96 1 0.609227 0.843789 0.313080 0 . 1
Si Si97 1 0.615861 0.492348 0.250000 0 . 1
Si Si98 1 0.115861 0.007652 0.250000 0 . 1
Si Si99 1 0.884139 0.992348 0.750000 0 . 1
Si Si100 1 0.384139 0.507652 0.750000 0 . 1
Si Si101 1 0.122725 0.488198 0.250000 0 . 1
Si Si102 1 0.622725 0.011802 0.250000 0 . 1
Si Si103 1 0.377275 0.988198 0.750000 0 . 1
Si Si104 1 0.877275 0.511802 0.750000 0 . 1
Si Si105 1 0.371990 0.736274 0.250000 0 . 1
Si Si106 1 0.871990 0.763726 0.250000 0 . 1
Si Si107 1 0.128010 0.236274 0.750000 0 . 1
Si Si108 1 0.628010 0.263726 0.750000 0 . 1
Si Si109 1 0.367509 0.569874 0.250000 0 . 1
Si Si110 1 0.867509 0.930126 0.250000 0 . 1
Si Si111 1 0.132491 0.069874 0.750000 0 . 1
Si Si112 1 0.632491 0.430126 0.750000 0 . 1
Si Si113 1 0.124008 0.751787 0.632222 0 . 1
Si Si114 1 0.624008 0.748213 0.867778 0 . 1
Si Si115 1 0.375992 0.251787 0.367778 0 . 1
Si Si116 1 0.875992 0.248213 0.132222 0 . 1
Si Si117 1 0.875992 0.248213 0.367778 0 . 1
Si Si118 1 0.375992 0.251787 0.132222 0 . 1
Si Si119 1 0.624008 0.748213 0.632222 0 . 1
Si Si120 1 0.124008 0.751787 0.867778 0 . 1
Si Si121 1 0.106495 0.613860 0.565103 0 . 1
Si Si122 1 0.606495 0.886140 0.934897 0 . 1
Si Si123 1 0.393505 0.113860 0.434897 0 . 1
Si Si124 1 0.893505 0.386140 0.065103 0 . 1
Si Si125 1 0.893505 0.386140 0.434897 0 . 1
Si Si126 1 0.393505 0.113860 0.065103 0 . 1
Si Si127 1 0.606495 0.886140 0.565103 0 . 1
Si Si128 1 0.106495 0.613860 0.934897 0 . 1
Si Si129 1 0.118176 0.666221 0.449576 0 . 1
Si Si130 1 0.618176 0.833779 0.050424 0 . 1
Si Si131 1 0.381824 0.166221 0.550424 0 . 1
Si Si132 1 0.881824 0.333779 0.949576 0 . 1
Si Si133 1 0.881824 0.333779 0.550424 0 . 1
Si Si134 1 0.381824 0.166221 0.949576 0 . 1
Si Si135 1 0.618176 0.833779 0.449576 0 . 1
Si Si136 1 0.118176 0.666221 0.050424 0 . 1
Si Si137 1 0.119473 0.831397 0.446971 0 . 1
Si Si138 1 0.619473 0.668603 0.053029 0 . 1
Si Si139 1 0.380527 0.331397 0.553029 0 . 1
Si Si140 1 0.880527 0.168603 0.946971 0 . 1
Si Si141 1 0.880527 0.168603 0.553029 0 . 1
Si Si142 1 0.380527 0.331397 0.946971 0 . 1
Si Si143 1 0.619473 0.668603 0.446971 0 . 1
Si Si144 1 0.119473 0.831397 0.053029 0 . 1
Si Si145 1 0.130921 0.885895 0.560949 0 . 1
Si Si146 1 0.630921 0.614105 0.939051 0 . 1
Si Si147 1 0.369079 0.385895 0.439051 0 . 1
Si Si148 1 0.869079 0.114105 0.060949 0 . 1
Si Si149 1 0.869079 0.114105 0.439051 0 . 1
Si Si150 1 0.369079 0.385895 0.060949 0 . 1
Si Si151 1 0.630921 0.614105 0.560949 0 . 1
Si Si152 1 0.130921 0.885895 0.939051 0 . 1
|
Li96 Si56
1.0
8.538798 0.000000 0.000000
0.000000 14.304680 0.000000
0.000000 0.000000 19.639859
Li Si
96 56
direct
0.663360 0.833688 0.750000 Li
0.163360 0.666312 0.750000 Li
0.836640 0.333688 0.250000 Li
0.336640 0.166312 0.250000 Li
0.612667 0.631238 0.750000 Li
0.112667 0.868762 0.750000 Li
0.887333 0.131238 0.250000 Li
0.387333 0.368762 0.250000 Li
0.497703 0.472191 0.625198 Li
0.997703 0.027809 0.874802 Li
0.002297 0.972191 0.374802 Li
0.502297 0.527809 0.125198 Li
0.502297 0.527809 0.374802 Li
0.002297 0.972191 0.125198 Li
0.997703 0.027809 0.625198 Li
0.497703 0.472191 0.874802 Li
0.843076 0.495332 0.611562 Li
0.343076 0.004668 0.888438 Li
0.656924 0.995332 0.388438 Li
0.156924 0.504668 0.111562 Li
0.156924 0.504668 0.388438 Li
0.656924 0.995332 0.111562 Li
0.343076 0.004668 0.611562 Li
0.843076 0.495332 0.888438 Li
0.877074 0.659909 0.834004 Li
0.377074 0.840091 0.665996 Li
0.622926 0.159909 0.165996 Li
0.122926 0.340091 0.334004 Li
0.122926 0.340091 0.165996 Li
0.622926 0.159909 0.334004 Li
0.377074 0.840091 0.834004 Li
0.877074 0.659909 0.665996 Li
0.370136 0.934222 0.027826 Li
0.870136 0.565778 0.472174 Li
0.129864 0.434222 0.972174 Li
0.629864 0.065778 0.527826 Li
0.629864 0.065778 0.972174 Li
0.129864 0.434222 0.527826 Li
0.870136 0.565778 0.027826 Li
0.370136 0.934222 0.472174 Li
0.630371 0.263213 0.887406 Li
0.130371 0.236787 0.612594 Li
0.869629 0.763213 0.112594 Li
0.369629 0.736787 0.387406 Li
0.369629 0.736787 0.112594 Li
0.869629 0.763213 0.387406 Li
0.130371 0.236787 0.887406 Li
0.630371 0.263213 0.612594 Li
0.367134 0.567063 0.004681 Li
0.867134 0.932937 0.495319 Li
0.132866 0.067063 0.995319 Li
0.632866 0.432937 0.504681 Li
0.632866 0.432937 0.995319 Li
0.132866 0.067063 0.504681 Li
0.867134 0.932937 0.004681 Li
0.367134 0.567063 0.495319 Li
0.372141 0.638497 0.855118 Li
0.872141 0.861503 0.644882 Li
0.127859 0.138497 0.144882 Li
0.627859 0.361503 0.355118 Li
0.627859 0.361503 0.144882 Li
0.127859 0.138497 0.355118 Li
0.872141 0.861503 0.855118 Li
0.372141 0.638497 0.644882 Li
0.870583 0.743516 0.968250 Li
0.370583 0.756484 0.531750 Li
0.629417 0.243516 0.031750 Li
0.129417 0.256484 0.468250 Li
0.129417 0.256484 0.031750 Li
0.629417 0.243516 0.468250 Li
0.370583 0.756484 0.968250 Li
0.870583 0.743516 0.531750 Li
0.137833 0.477934 0.671289 Li
0.637833 0.022066 0.828711 Li
0.362167 0.977934 0.328711 Li
0.862167 0.522066 0.171289 Li
0.862167 0.522066 0.328711 Li
0.362167 0.977934 0.171289 Li
0.637833 0.022066 0.671289 Li
0.137833 0.477934 0.828711 Li
0.862332 0.162192 0.688636 Li
0.362332 0.337808 0.811364 Li
0.637668 0.662192 0.311364 Li
0.137668 0.837808 0.188636 Li
0.137668 0.837808 0.311364 Li
0.637668 0.662192 0.188636 Li
0.362332 0.337808 0.688636 Li
0.862332 0.162192 0.811364 Li
0.609227 0.843789 0.186920 Li
0.109227 0.656211 0.313080 Li
0.890773 0.343789 0.813080 Li
0.390773 0.156211 0.686920 Li
0.390773 0.156211 0.813080 Li
0.890773 0.343789 0.686920 Li
0.109227 0.656211 0.186920 Li
0.609227 0.843789 0.313080 Li
0.615861 0.492348 0.250000 Si
0.115861 0.007652 0.250000 Si
0.884139 0.992348 0.750000 Si
0.384139 0.507652 0.750000 Si
0.122725 0.488198 0.250000 Si
0.622725 0.011802 0.250000 Si
0.377275 0.988198 0.750000 Si
0.877275 0.511802 0.750000 Si
0.371990 0.736274 0.250000 Si
0.871990 0.763726 0.250000 Si
0.128010 0.236274 0.750000 Si
0.628010 0.263726 0.750000 Si
0.367509 0.569874 0.250000 Si
0.867509 0.930126 0.250000 Si
0.132491 0.069874 0.750000 Si
0.632491 0.430126 0.750000 Si
0.124008 0.751787 0.632222 Si
0.624008 0.748213 0.867778 Si
0.375992 0.251787 0.367778 Si
0.875992 0.248213 0.132222 Si
0.875992 0.248213 0.367778 Si
0.375992 0.251787 0.132222 Si
0.624008 0.748213 0.632222 Si
0.124008 0.751787 0.867778 Si
0.106495 0.613860 0.565103 Si
0.606495 0.886140 0.934897 Si
0.393505 0.113860 0.434897 Si
0.893505 0.386140 0.065103 Si
0.893505 0.386140 0.434897 Si
0.393505 0.113860 0.065103 Si
0.606495 0.886140 0.565103 Si
0.106495 0.613860 0.934897 Si
0.118176 0.666221 0.449576 Si
0.618176 0.833779 0.050424 Si
0.381824 0.166221 0.550424 Si
0.881824 0.333779 0.949576 Si
0.881824 0.333779 0.550424 Si
0.381824 0.166221 0.949576 Si
0.618176 0.833779 0.449576 Si
0.118176 0.666221 0.050424 Si
0.119473 0.831397 0.446971 Si
0.619473 0.668603 0.053029 Si
0.380527 0.331397 0.553029 Si
0.880527 0.168603 0.946971 Si
0.880527 0.168603 0.553029 Si
0.380527 0.331397 0.946971 Si
0.619473 0.668603 0.446971 Si
0.119473 0.831397 0.053029 Si
0.130921 0.885895 0.560949 Si
0.630921 0.614105 0.939051 Si
0.369079 0.385895 0.439051 Si
0.869079 0.114105 0.060949 Si
0.869079 0.114105 0.439051 Si
0.369079 0.385895 0.060949 Si
0.630921 0.614105 0.560949 Si
0.130921 0.885895 0.939051 Si
| 0.288624
| 30.808705
| 31.697597
| 32.586488
| 36.086883
| 36.088772
| 36.090662
| 0.160295
|
[[ 0.01138697 -0.00091588 -0.00128859 0. 0. 0. ]
[-0.00091588 0.01056241 -0.00050409 0. 0. 0. ]
[-0.00128859 -0.00050409 0.01117864 0. 0. 0. ]
[ 0. 0. 0. 0.0417537 0. 0. ]
[ 0. 0. 0. 0. 0.0366699 0. ]
[ 0. 0. 0. 0. 0. 0.03608609]]
|
[[89.69875779 8.28916833 10.71362134 0. 0. 0. ]
[ 8.28916833 95.64558937 5.26856145 0. 0. 0. ]
[10.71362134 5.26856145 90.92890964 0. 0. 0. ]
[ 0. 0. 0. 23.94997057 0. 0. ]
[ 0. 0. 0. 0. 27.27032592 0. ]
[ 0. 0. 0. 0. 0. 27.71150969]]
|
[[90.92890964 10.71362134 5.26856145 0. 0. 0. ]
[10.71362134 89.69875779 8.28916833 0. 0. 0. ]
[ 5.26856145 8.28916833 95.64558937 0. 0. 0. ]
[ 0. 0. 0. 27.71150969 0. 0. ]
[ 0. 0. 0. 0. 23.94997057 0. ]
[ 0. 0. 0. 0. 0. 27.27032592]]
|
mp-13164
|
Ti2Pd
| 6
| 139
| 97.305263
|
Full Formula (Ti4 Pd2)
Reduced Formula: Ti2Pd
abc : 3.123221 3.123221 9.975414
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Ti 0.5 0.5 0.835423
1 Ti 0.5 0.5 0.164577
2 Ti 0 0 0.335423
3 Ti 0 0 0.664577
4 Pd 0 0 0
5 Pd 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ti2Pd
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.12322084
_cell_length_b 3.12322084
_cell_length_c 9.9754143
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural Ti2Pd
_chemical_formula_sum 'Ti4 Pd2'
_cell_volume 97.3052627366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ti Ti1 1 0.500000 0.500000 0.835423 0 . 1
Ti Ti2 1 0.500000 0.500000 0.164577 0 . 1
Ti Ti3 1 0.000000 0.000000 0.335423 0 . 1
Ti Ti4 1 0.000000 0.000000 0.664577 0 . 1
Pd Pd5 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd6 1 0.500000 0.500000 0.500000 0 . 1
|
Ti4 Pd2
1.0
3.123221 0.000000 0.000000
0.000000 3.123221 0.000000
0.000000 0.000000 9.975414
Ti Pd
4 2
direct
0.500000 0.500000 0.835423 Ti
0.500000 0.500000 0.164577 Ti
0.000000 0.000000 0.335423 Ti
0.000000 0.000000 0.664577 Ti
0.000000 0.000000 0.000000 Pd
0.500000 0.500000 0.500000 Pd
| 0.737576
| 58.14453
| 62.390399
| 66.636269
| 141.572857
| 142.093083
| 142.61331
| 0.308489
|
[[ 0.00704971 -0.00060166 -0.00446566 0. 0. 0. ]
[-0.00060166 0.00704968 -0.00446566 0. 0. 0. ]
[-0.00446566 -0.00446566 0.01203008 0. 0. 0. ]
[ 0. 0. 0. 0.01185227 0. 0. ]
[ 0. 0. 0. 0. 0.01185229 0. ]
[ 0. 0. 0. 0. 0. 0.01473813]]
|
[[224.95643518 94.26120101 118.49604896 0. 0.
0. ]
[ 94.26120101 224.95755318 118.4964453 0. 0.
0. ]
[118.49604896 118.4964453 171.09840805 0. 0.
0. ]
[ 0. 0. 0. 84.37201849 0.
0. ]
[ 0. 0. 0. 0. 84.37187679
0. ]
[ 0. 0. 0. 0. 0.
67.85121742]]
|
[[224.95643518 94.26120101 118.49604896 0. 0.
0. ]
[ 94.26120101 224.95755318 118.4964453 0. 0.
0. ]
[118.49604896 118.4964453 171.09840805 0. 0.
0. ]
[ 0. 0. 0. 84.37201849 0.
0. ]
[ 0. 0. 0. 0. 84.37187679
0. ]
[ 0. 0. 0. 0. 0.
67.85121742]]
|
mp-1317
|
CoSb3
| 32
| 204
| 757.457446
|
Full Formula (Co8 Sb24)
Reduced Formula: CoSb3
abc : 9.115617 9.115617 9.115617
angles: 90.000000 90.000000 90.000000
Sites (32)
# SP a b c
--- ---- -------- -------- --------
0 Co 0.75 0.25 0.25
1 Co 0.75 0.25 0.75
2 Co 0.25 0.25 0.25
3 Co 0.75 0.75 0.25
4 Co 0.25 0.75 0.75
5 Co 0.25 0.75 0.25
6 Co 0.75 0.75 0.75
7 Co 0.25 0.25 0.75
8 Sb 0.15947 0 0.666641
9 Sb 0 0.333359 0.84053
10 Sb 0.333359 0.15947 0
11 Sb 0 0.333359 0.15947
12 Sb 0.666641 0.84053 0
13 Sb 0 0.666641 0.15947
14 Sb 0.666641 0.15947 0
15 Sb 0.333359 0.84053 0
16 Sb 0 0.666641 0.84053
17 Sb 0.15947 0 0.333359
18 Sb 0.84053 0 0.666641
19 Sb 0.84053 0 0.333359
20 Sb 0.65947 0.5 0.166641
21 Sb 0.5 0.833359 0.34053
22 Sb 0.833359 0.65947 0.5
23 Sb 0.5 0.833359 0.65947
24 Sb 0.166641 0.34053 0.5
25 Sb 0.5 0.166641 0.65947
26 Sb 0.166641 0.65947 0.5
27 Sb 0.833359 0.34053 0.5
28 Sb 0.5 0.166641 0.34053
29 Sb 0.65947 0.5 0.833359
30 Sb 0.34053 0.5 0.166641
31 Sb 0.34053 0.5 0.833359
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CoSb3
_symmetry_space_group_name_H-M Im3
_cell_length_a 9.11561721
_cell_length_b 9.11561721
_cell_length_c 9.11561721
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 204
_chemical_formula_structural CoSb3
_chemical_formula_sum 'Co8 Sb24'
_cell_volume 757.457445684
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Co Co1 1 0.750000 0.250000 0.250000 0 . 1
Co Co2 1 0.750000 0.250000 0.750000 0 . 1
Co Co3 1 0.250000 0.250000 0.250000 0 . 1
Co Co4 1 0.750000 0.750000 0.250000 0 . 1
Co Co5 1 0.250000 0.750000 0.750000 0 . 1
Co Co6 1 0.250000 0.750000 0.250000 0 . 1
Co Co7 1 0.750000 0.750000 0.750000 0 . 1
Co Co8 1 0.250000 0.250000 0.750000 0 . 1
Sb Sb9 1 0.159470 0.000000 0.666641 0 . 1
Sb Sb10 1 0.000000 0.333359 0.840530 0 . 1
Sb Sb11 1 0.333359 0.159470 0.000000 0 . 1
Sb Sb12 1 0.000000 0.333359 0.159470 0 . 1
Sb Sb13 1 0.666641 0.840530 0.000000 0 . 1
Sb Sb14 1 0.000000 0.666641 0.159470 0 . 1
Sb Sb15 1 0.666641 0.159470 0.000000 0 . 1
Sb Sb16 1 0.333359 0.840530 0.000000 0 . 1
Sb Sb17 1 0.000000 0.666641 0.840530 0 . 1
Sb Sb18 1 0.159470 0.000000 0.333359 0 . 1
Sb Sb19 1 0.840530 0.000000 0.666641 0 . 1
Sb Sb20 1 0.840530 0.000000 0.333359 0 . 1
Sb Sb21 1 0.659470 0.500000 0.166641 0 . 1
Sb Sb22 1 0.500000 0.833359 0.340530 0 . 1
Sb Sb23 1 0.833359 0.659470 0.500000 0 . 1
Sb Sb24 1 0.500000 0.833359 0.659470 0 . 1
Sb Sb25 1 0.166641 0.340530 0.500000 0 . 1
Sb Sb26 1 0.500000 0.166641 0.659470 0 . 1
Sb Sb27 1 0.166641 0.659470 0.500000 0 . 1
Sb Sb28 1 0.833359 0.340530 0.500000 0 . 1
Sb Sb29 1 0.500000 0.166641 0.340530 0 . 1
Sb Sb30 1 0.659470 0.500000 0.833359 0 . 1
Sb Sb31 1 0.340530 0.500000 0.166641 0 . 1
Sb Sb32 1 0.340530 0.500000 0.833359 0 . 1
|
Co8 Sb24
1.0
9.115617 0.000000 0.000000
0.000000 9.115617 0.000000
0.000000 0.000000 9.115617
Co Sb
8 24
direct
0.750000 0.250000 0.250000 Co
0.750000 0.250000 0.750000 Co
0.250000 0.250000 0.250000 Co
0.750000 0.750000 0.250000 Co
0.250000 0.750000 0.750000 Co
0.250000 0.750000 0.250000 Co
0.750000 0.750000 0.750000 Co
0.250000 0.250000 0.750000 Co
0.159470 0.000000 0.666641 Sb
0.000000 0.333359 0.840530 Sb
0.333359 0.159470 0.000000 Sb
0.000000 0.333359 0.159470 Sb
0.666641 0.840530 0.000000 Sb
0.000000 0.666641 0.159470 Sb
0.666641 0.159470 0.000000 Sb
0.333359 0.840530 0.000000 Sb
0.000000 0.666641 0.840530 Sb
0.159470 0.000000 0.333359 Sb
0.840530 0.000000 0.666641 Sb
0.840530 0.000000 0.333359 Sb
0.659470 0.500000 0.166641 Sb
0.500000 0.833359 0.340530 Sb
0.833359 0.659470 0.500000 Sb
0.500000 0.833359 0.659470 Sb
0.166641 0.340530 0.500000 Sb
0.500000 0.166641 0.659470 Sb
0.166641 0.659470 0.500000 Sb
0.833359 0.340530 0.500000 Sb
0.500000 0.166641 0.340530 Sb
0.659470 0.500000 0.833359 Sb
0.340530 0.500000 0.166641 Sb
0.340530 0.500000 0.833359 Sb
| 0.190349
| 55.949337
| 57.014327
| 58.079317
| 82.934442
| 82.934448
| 82.934454
| 0.220351
|
[[ 0.00595457 -0.0009663 -0.00096781 0. 0. 0. ]
[-0.0009663 0.00595484 -0.00096764 0. 0. 0. ]
[-0.00096781 -0.00096764 0.0059518 0. 0. 0. ]
[ 0. 0. 0. 0.02058128 0. 0. ]
[ 0. 0. 0. 0. 0.02052008 0. ]
[ 0. 0. 0. 0. 0. 0.02058125]]
|
[[179.23007242 34.73736217 34.79188856 0. 0.
0. ]
[ 34.73736217 179.22018748 34.78600701 0. 0.
0. ]
[ 34.79188856 34.78600701 179.32931359 0. 0.
0. ]
[ 0. 0. 0. 48.58783245 0.
0. ]
[ 0. 0. 0. 0. 48.73274287
0. ]
[ 0. 0. 0. 0. 0.
48.58790542]]
|
[[179.23007242 34.73736217 34.79188856 0. 0.
0. ]
[ 34.73736217 179.22018748 34.78600701 0. 0.
0. ]
[ 34.79188856 34.78600701 179.32931359 0. 0.
0. ]
[ 0. 0. 0. 48.58783245 0.
0. ]
[ 0. 0. 0. 0. 48.73274287
0. ]
[ 0. 0. 0. 0. 0.
48.58790542]]
|
mp-13171
|
YMgCu
| 9
| 189
| 194.398365
|
Full Formula (Y3 Mg3 Cu3)
Reduced Formula: YMgCu
abc : 7.481587 7.481587 4.010279
angles: 90.000000 90.000000 120.000005
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Y 0 0.586314 0
1 Y 0.586314 0 0
2 Y 0.413686 0.413686 0
3 Mg 1 0.242981 0.5
4 Mg 0.757019 0.757019 0.5
5 Mg 0.242981 1 0.5
6 Cu 0.333333 0.666667 0.5
7 Cu 0 0 0
8 Cu 0.666667 0.333333 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YMgCu
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.48158697
_cell_length_b 7.48158686534
_cell_length_c 4.0102786
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.00000484
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural YMgCu
_chemical_formula_sum 'Y3 Mg3 Cu3'
_cell_volume 194.398364461
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.586314 0.000000 0 . 1
Y Y2 1 0.586314 0.000000 0.000000 0 . 1
Y Y3 1 0.413686 0.413686 0.000000 0 . 1
Mg Mg4 1 1.000000 0.242981 0.500000 0 . 1
Mg Mg5 1 0.757019 0.757019 0.500000 0 . 1
Mg Mg6 1 0.242981 1.000000 0.500000 0 . 1
Cu Cu7 1 0.333333 0.666667 0.500000 0 . 1
Cu Cu8 1 0.000000 0.000000 0.000000 0 . 1
Cu Cu9 1 0.666667 0.333333 0.500000 0 . 1
|
Y3 Mg3 Cu3
1.0
7.481587 0.000000 0.000000
-3.740794 6.479244 0.000000
0.000000 0.000000 4.010279
Y Mg Cu
3 3 3
direct
0.000000 0.586314 0.000000 Y
0.586314 0.000000 0.000000 Y
0.413686 0.413686 0.000000 Y
1.000000 0.242981 0.500000 Mg
0.757019 0.757019 0.500000 Mg
0.242981 1.000000 0.500000 Mg
0.333333 0.666667 0.500000 Cu
0.000000 0.000000 0.000000 Cu
0.666667 0.333333 0.500000 Cu
| 1.375472
| 18.921692
| 21.523462
| 24.125232
| 59.560034
| 59.573504
| 59.586974
| 0.338771
|
[[ 0.02312071 -0.00070445 -0.01664695 0. 0. 0. ]
[-0.00070445 0.02267832 -0.01675597 0. 0. 0. ]
[-0.01664695 -0.01675597 0.03920551 0. 0. 0. ]
[ 0. 0. 0. 0.0287316 0. 0. ]
[ 0. 0. 0. 0. 0.02870917 0. ]
[ 0. 0. 0. 0. 0. 0.04799033]]
|
[[82.56179701 41.60362379 52.83725858 0. 0. 0. ]
[41.60362379 85.40982982 54.16836737 0. 0. 0. ]
[52.83725858 54.16836737 71.0926382 0. 0. 0. ]
[ 0. 0. 0. 34.80488714 0. 0. ]
[ 0. 0. 0. 0. 34.83207239 0. ]
[ 0. 0. 0. 0. 0. 20.837531 ]]
|
[[82.56179701 41.60362379 52.83725858 0. 0. 0. ]
[41.60362379 85.40982982 54.16836737 0. 0. 0. ]
[52.83725858 54.16836737 71.0926382 0. 0. 0. ]
[ 0. 0. 0. 34.80488714 0. 0. ]
[ 0. 0. 0. 0. 34.83207239 0. ]
[ 0. 0. 0. 0. 0. 20.837531 ]]
|
mp-13172
|
YMgCu4
| 24
| 216
| 381.140547
|
Full Formula (Y4 Mg4 Cu16)
Reduced Formula: YMgCu4
abc : 7.250396 7.250396 7.250396
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.25 0.75 0.25
1 Y 0.25 0.25 0.75
2 Y 0.75 0.75 0.75
3 Y 0.75 0.25 0.25
4 Mg 0 0 0
5 Mg 0 0.5 0.5
6 Mg 0.5 0 0.5
7 Mg 0.5 0.5 0
8 Cu 0.873793 0.126207 0.626207
9 Cu 0.626207 0.126207 0.873793
10 Cu 0.873793 0.873793 0.373793
11 Cu 0.626207 0.873793 0.126207
12 Cu 0.873793 0.626207 0.126207
13 Cu 0.626207 0.626207 0.373793
14 Cu 0.873793 0.373793 0.873793
15 Cu 0.626207 0.373793 0.626207
16 Cu 0.373793 0.126207 0.126207
17 Cu 0.126207 0.126207 0.373793
18 Cu 0.373793 0.873793 0.873793
19 Cu 0.126207 0.873793 0.626207
20 Cu 0.373793 0.626207 0.626207
21 Cu 0.126207 0.626207 0.873793
22 Cu 0.373793 0.373793 0.373793
23 Cu 0.126207 0.373793 0.126207
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YMgCu4
_symmetry_space_group_name_H-M F-43m
_cell_length_a 7.25039584
_cell_length_b 7.25039584
_cell_length_c 7.25039584
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 216
_chemical_formula_structural YMgCu4
_chemical_formula_sum 'Y4 Mg4 Cu16'
_cell_volume 381.140547428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.250000 0.750000 0.250000 0 . 1
Y Y2 1 0.250000 0.250000 0.750000 0 . 1
Y Y3 1 0.750000 0.750000 0.750000 0 . 1
Y Y4 1 0.750000 0.250000 0.250000 0 . 1
Mg Mg5 1 0.000000 0.000000 0.000000 0 . 1
Mg Mg6 1 0.000000 0.500000 0.500000 0 . 1
Mg Mg7 1 0.500000 0.000000 0.500000 0 . 1
Mg Mg8 1 0.500000 0.500000 0.000000 0 . 1
Cu Cu9 1 0.873793 0.126207 0.626207 0 . 1
Cu Cu10 1 0.626207 0.126207 0.873793 0 . 1
Cu Cu11 1 0.873793 0.873793 0.373793 0 . 1
Cu Cu12 1 0.626207 0.873793 0.126207 0 . 1
Cu Cu13 1 0.873793 0.626207 0.126207 0 . 1
Cu Cu14 1 0.626207 0.626207 0.373793 0 . 1
Cu Cu15 1 0.873793 0.373793 0.873793 0 . 1
Cu Cu16 1 0.626207 0.373793 0.626207 0 . 1
Cu Cu17 1 0.373793 0.126207 0.126207 0 . 1
Cu Cu18 1 0.126207 0.126207 0.373793 0 . 1
Cu Cu19 1 0.373793 0.873793 0.873793 0 . 1
Cu Cu20 1 0.126207 0.873793 0.626207 0 . 1
Cu Cu21 1 0.373793 0.626207 0.626207 0 . 1
Cu Cu22 1 0.126207 0.626207 0.873793 0 . 1
Cu Cu23 1 0.373793 0.373793 0.373793 0 . 1
Cu Cu24 1 0.126207 0.373793 0.126207 0 . 1
|
Y4 Mg4 Cu16
1.0
7.250396 0.000000 0.000000
0.000000 7.250396 0.000000
0.000000 0.000000 7.250396
Y Mg Cu
4 4 16
direct
0.250000 0.750000 0.250000 Y
0.250000 0.250000 0.750000 Y
0.750000 0.750000 0.750000 Y
0.750000 0.250000 0.250000 Y
0.000000 0.000000 0.000000 Mg
0.000000 0.500000 0.500000 Mg
0.500000 0.000000 0.500000 Mg
0.500000 0.500000 0.000000 Mg
0.873793 0.126207 0.626207 Cu
0.626207 0.126207 0.873793 Cu
0.873793 0.873793 0.373793 Cu
0.626207 0.873793 0.126207 Cu
0.873793 0.626207 0.126207 Cu
0.626207 0.626207 0.373793 Cu
0.873793 0.373793 0.873793 Cu
0.626207 0.373793 0.626207 Cu
0.373793 0.126207 0.126207 Cu
0.126207 0.126207 0.373793 Cu
0.373793 0.873793 0.873793 Cu
0.126207 0.873793 0.626207 Cu
0.373793 0.626207 0.626207 Cu
0.126207 0.626207 0.873793 Cu
0.373793 0.373793 0.373793 Cu
0.126207 0.373793 0.126207 Cu
| 0.214663
| 41.703144
| 42.598354
| 43.493563
| 92.046287
| 92.046304
| 92.046321
| 0.299529
|
[[ 0.01127324 -0.00381493 -0.00383979 0. 0. 0. ]
[-0.00381493 0.01126119 -0.00381861 0. 0. 0. ]
[-0.00383979 -0.00381861 0.01127635 0. 0. 0. ]
[ 0. 0. 0. 0.01983842 0. 0. ]
[ 0. 0. 0. 0. 0.01983854 0. ]
[ 0. 0. 0. 0. 0. 0.01983926]]
|
[[136.22542724 69.90585755 70.05995424 0. 0.
0. ]
[ 69.90585755 136.1935877 69.92462578 0. 0.
0. ]
[ 70.05995424 69.92462578 136.21699528 0. 0.
0. ]
[ 0. 0. 0. 50.40724268 0.
0. ]
[ 0. 0. 0. 0. 50.4069349
0. ]
[ 0. 0. 0. 0. 0.
50.40511414]]
|
[[136.22542724 69.90585755 70.05995424 0. 0.
0. ]
[ 69.90585755 136.1935877 69.92462578 0. 0.
0. ]
[ 70.05995424 69.92462578 136.21699528 0. 0.
0. ]
[ 0. 0. 0. 50.40724268 0.
0. ]
[ 0. 0. 0. 0. 50.4069349
0. ]
[ 0. 0. 0. 0. 0.
50.40511414]]
|
mp-132
|
Ca
| 2
| 194
| 84.794576
|
Full Formula (Ca2)
Reduced Formula: Ca
abc : 3.898788 3.898788 6.441370
angles: 90.000000 90.000000 120.000003
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Ca 0.333333 0.666667 0.25
1 Ca 0.666667 0.333333 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ca
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.89878762
_cell_length_b 3.89878763483
_cell_length_c 6.4413705
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999874
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ca
_chemical_formula_sum Ca2
_cell_volume 84.7945755481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.333333 0.666667 0.250000 0 . 1
Ca Ca2 1 0.666667 0.333333 0.750000 0 . 1
|
Ca2
1.0
3.898788 0.000000 0.000000
-1.949394 3.376449 0.000000
0.000000 0.000000 6.441370
Ca
2
direct
0.333333 0.666667 0.250000 Ca
0.666667 0.333333 0.750000 Ca
| 0.364764
| 9.371547
| 9.711868
| 10.052189
| 17.478304
| 17.492469
| 17.506635
| 0.265751
|
[[ 0.03926725 -0.01524319 -0.00418268 0. 0. 0. ]
[-0.01524319 0.03901995 -0.00409833 0. 0. 0. ]
[-0.00418268 -0.00409833 0.025975 0. 0. 0. ]
[ 0. 0. 0. 0.12480277 0. 0. ]
[ 0. 0. 0. 0. 0.12266631 0. ]
[ 0. 0. 0. 0. 0. 0.11567889]]
|
[[31.24711294 12.94980696 7.07485563 0. 0. 0. ]
[12.94980696 31.42658944 7.04375652 0. 0. 0. ]
[ 7.07485563 7.04375652 40.74917019 0. 0. 0. ]
[ 0. 0. 0. 8.01264244 0. 0. ]
[ 0. 0. 0. 0. 8.15219748 0. ]
[ 0. 0. 0. 0. 0. 8.64461953]]
|
[[31.24711294 12.94980696 7.07485563 0. 0. 0. ]
[12.94980696 31.42658944 7.04375652 0. 0. 0. ]
[ 7.07485563 7.04375652 40.74917019 0. 0. 0. ]
[ 0. 0. 0. 8.01264244 0. 0. ]
[ 0. 0. 0. 0. 8.15219748 0. ]
[ 0. 0. 0. 0. 0. 8.64461953]]
|
mp-13202
|
YCuSn
| 6
| 186
| 131.34246
|
Full Formula (Y2 Cu2 Sn2)
Reduced Formula: YCuSn
abc : 4.552621 4.552620 7.317311
angles: 90.000000 90.000000 119.999997
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Y 0 0 0.999856
1 Y 0 0 0.499856
2 Cu 0.666667 0.333333 0.319438
3 Cu 0.333333 0.666667 0.819438
4 Sn 0.333333 0.666667 0.230307
5 Sn 0.666667 0.333333 0.730307
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YCuSn
_symmetry_space_group_name_H-M 'P6_3mc'
_cell_length_a 4.55262091
_cell_length_b 4.55262098383
_cell_length_c 7.31731125
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999391
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 186
_chemical_formula_structural YCuSn
_chemical_formula_sum 'Y2 Cu2 Sn2'
_cell_volume 131.342460401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.000000 0.999856 0 . 1
Y Y2 1 0.000000 0.000000 0.499856 0 . 1
Cu Cu3 1 0.666667 0.333333 0.319438 0 . 1
Cu Cu4 1 0.333333 0.666667 0.819438 0 . 1
Sn Sn5 1 0.333333 0.666667 0.230307 0 . 1
Sn Sn6 1 0.666667 0.333333 0.730307 0 . 1
|
Y2 Cu2 Sn2
1.0
4.552621 0.000000 0.000000
-2.276310 3.942685 0.000000
0.000000 0.000000 7.317311
Y Cu Sn
2 2 2
direct
0.000000 0.000000 0.999856 Y
0.000000 0.000000 0.499856 Y
0.666667 0.333333 0.319438 Cu
0.333333 0.666667 0.819438 Cu
0.333333 0.666667 0.230307 Sn
0.666667 0.333333 0.730307 Sn
| 0.156112
| 51.16049
| 51.841802
| 52.523115
| 74.960699
| 75.820529
| 76.68036
| 0.221583
|
[[ 8.11094691e-03 -2.36532867e-03 -2.10588910e-03 0.00000000e+00
0.00000000e+00 -1.82422480e-05]
[-2.36532867e-03 8.17325586e-03 -2.06423476e-03 0.00000000e+00
0.00000000e+00 -2.13927775e-06]
[-2.10588910e-03 -2.06423476e-03 1.01270261e-02 0.00000000e+00
0.00000000e+00 -2.92926055e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.61410436e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.61334660e-02 0.00000000e+00]
[-1.82422480e-05 -2.13927775e-06 -2.92926055e-05 0.00000000e+00
0.00000000e+00 2.15282498e-02]]
|
[[1.50023524e+02 5.40799416e+01 4.22209006e+01 0.00000000e+00
0.00000000e+00 1.89946632e-01]
[5.40799416e+01 1.48485340e+02 4.15125215e+01 0.00000000e+00
0.00000000e+00 1.17064835e-01]
[4.22209006e+01 4.15125215e+01 1.15987646e+02 0.00000000e+00
0.00000000e+00 1.97721197e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 6.19538628e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.19829614e+01 0.00000000e+00]
[1.89946632e-01 1.17064835e-01 1.97721197e-01 0.00000000e+00
0.00000000e+00 4.64510361e+01]]
|
[[1.50023524e+02 5.40799416e+01 4.22209006e+01 0.00000000e+00
0.00000000e+00 1.89946632e-01]
[5.40799416e+01 1.48485340e+02 4.15125215e+01 0.00000000e+00
0.00000000e+00 1.17064835e-01]
[4.22209006e+01 4.15125215e+01 1.15987646e+02 0.00000000e+00
0.00000000e+00 1.97721197e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 6.19538628e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.19829614e+01 0.00000000e+00]
[1.89946632e-01 1.17064835e-01 1.97721197e-01 0.00000000e+00
0.00000000e+00 4.64510361e+01]]
|
mp-13203
|
ScCuSn
| 6
| 186
| 116.736286
|
Full Formula (Sc2 Cu2 Sn2)
Reduced Formula: ScCuSn
abc : 4.423897 4.423898 6.887556
angles: 90.000000 90.000000 120.000000
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0 0 0.997907
1 Sc 0 0 0.497907
2 Cu 0.333333 0.666667 0.828328
3 Cu 0.666667 0.333333 0.328328
4 Sn 0.333333 0.666667 0.229374
5 Sn 0.666667 0.333333 0.729374
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScCuSn
_symmetry_space_group_name_H-M 'P6_3mc'
_cell_length_a 4.423897
_cell_length_b 4.42389773002
_cell_length_c 6.8875563
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002019
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 186
_chemical_formula_structural ScCuSn
_chemical_formula_sum 'Sc2 Cu2 Sn2'
_cell_volume 116.736285515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.000000 0.000000 0.997907 0 . 1
Sc Sc2 1 0.000000 0.000000 0.497907 0 . 1
Cu Cu3 1 0.333333 0.666667 0.828328 0 . 1
Cu Cu4 1 0.666667 0.333333 0.328328 0 . 1
Sn Sn5 1 0.333333 0.666667 0.229374 0 . 1
Sn Sn6 1 0.666667 0.333333 0.729374 0 . 1
|
Sc2 Cu2 Sn2
1.0
4.423897 0.000000 0.000000
-2.211949 3.831208 0.000000
0.000000 0.000000 6.887556
Sc Cu Sn
2 2 2
direct
0.000000 0.000000 0.997907 Sc
0.000000 0.000000 0.497907 Sc
0.333333 0.666667 0.828328 Cu
0.666667 0.333333 0.328328 Cu
0.333333 0.666667 0.229374 Sn
0.666667 0.333333 0.729374 Sn
| 0.110622
| 54.226838
| 54.637519
| 55.048201
| 82.735008
| 84.178236
| 85.621465
| 0.233191
|
[[ 7.41547831e-03 -2.51102098e-03 -1.61352258e-03 1.72932082e-06
0.00000000e+00 1.97560742e-06]
[-2.51102098e-03 7.29392554e-03 -1.63839455e-03 -2.31290651e-06
0.00000000e+00 -5.73867504e-06]
[-1.61352258e-03 -1.63839455e-03 8.90325429e-03 -3.13777517e-06
0.00000000e+00 1.28904714e-06]
[ 1.72932082e-06 -2.31290651e-06 -3.13777517e-06 1.64327231e-02
0.00000000e+00 1.81973600e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.64067321e-02 0.00000000e+00]
[ 1.97560742e-06 -5.73867504e-06 1.28904714e-06 1.81973600e-09
0.00000000e+00 2.01983488e-02]]
|
[[1.66792393e+02 6.69787386e+01 4.25530800e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[6.69787386e+01 1.69908564e+02 4.34053648e+01 2.51541450e-02
0.00000000e+00 3.89524283e-02]
[4.25530800e+01 4.34053648e+01 1.28017859e+02 2.60757683e-02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 2.51541450e-02 2.60757683e-02 6.08541951e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.09505898e+01 0.00000000e+00]
[0.00000000e+00 3.89524283e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.95090086e+01]]
|
[[1.66792393e+02 6.69787386e+01 4.25530800e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[6.69787386e+01 1.69908564e+02 4.34053648e+01 2.51541450e-02
0.00000000e+00 3.89524283e-02]
[4.25530800e+01 4.34053648e+01 1.28017859e+02 2.60757683e-02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 2.51541450e-02 2.60757683e-02 6.08541951e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.09505898e+01 0.00000000e+00]
[0.00000000e+00 3.89524283e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.95090086e+01]]
|
mp-13208
|
Mg2Pt
| 12
| 140
| 230.730191
|
Full Formula (Mg8 Pt4)
Reduced Formula: Mg2Pt
abc : 6.369077 6.369077 5.687894
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- ----
0 Mg 0.682824 0.182824 0
1 Mg 0.182824 0.317176 0
2 Mg 0.317176 0.817176 0
3 Mg 0.817176 0.682824 0
4 Mg 0.182824 0.682824 0.5
5 Mg 0.682824 0.817176 0.5
6 Mg 0.817176 0.317176 0.5
7 Mg 0.317176 0.182824 0.5
8 Pt 0 0 0.25
9 Pt 0 0 0.75
10 Pt 0.5 0.5 0.75
11 Pt 0.5 0.5 0.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Mg2Pt
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 6.36907678
_cell_length_b 6.36907678
_cell_length_c 5.6878935
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 140
_chemical_formula_structural Mg2Pt
_chemical_formula_sum 'Mg8 Pt4'
_cell_volume 230.730190613
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mg Mg1 1 0.682824 0.182824 0.000000 0 . 1
Mg Mg2 1 0.182824 0.317176 0.000000 0 . 1
Mg Mg3 1 0.317176 0.817176 0.000000 0 . 1
Mg Mg4 1 0.817176 0.682824 0.000000 0 . 1
Mg Mg5 1 0.182824 0.682824 0.500000 0 . 1
Mg Mg6 1 0.682824 0.817176 0.500000 0 . 1
Mg Mg7 1 0.817176 0.317176 0.500000 0 . 1
Mg Mg8 1 0.317176 0.182824 0.500000 0 . 1
Pt Pt9 1 0.000000 0.000000 0.250000 0 . 1
Pt Pt10 1 0.000000 0.000000 0.750000 0 . 1
Pt Pt11 1 0.500000 0.500000 0.750000 0 . 1
Pt Pt12 1 0.500000 0.500000 0.250000 0 . 1
|
Mg8 Pt4
1.0
6.369077 0.000000 0.000000
0.000000 6.369077 0.000000
0.000000 0.000000 5.687894
Mg Pt
8 4
direct
0.682824 0.182824 0.000000 Mg
0.182824 0.317176 0.000000 Mg
0.317176 0.817176 0.000000 Mg
0.817176 0.682824 0.000000 Mg
0.182824 0.682824 0.500000 Mg
0.682824 0.817176 0.500000 Mg
0.817176 0.317176 0.500000 Mg
0.317176 0.182824 0.500000 Mg
0.000000 0.000000 0.250000 Pt
0.000000 0.000000 0.750000 Pt
0.500000 0.500000 0.750000 Pt
0.500000 0.500000 0.250000 Pt
| 1.107458
| 36.151893
| 40.142069
| 44.132245
| 72.591129
| 72.726596
| 72.862062
| 0.266907
|
[[ 0.01582801 -0.01015965 -0.0008345 0. 0. 0. ]
[-0.01015965 0.01582788 -0.00083445 0. 0. 0. ]
[-0.0008345 -0.00083445 0.0057771 0. 0. 0. ]
[ 0. 0. 0. 0.02713541 0. 0. ]
[ 0. 0. 0. 0. 0.02713543 0. ]
[ 0. 0. 0. 0. 0. 0.01835238]]
|
[[111.36768881 72.88818488 26.61512357 0. 0.
0. ]
[ 72.88818488 111.36849549 26.61489057 0. 0.
0. ]
[ 26.61512357 26.61489057 180.78597752 0. 0.
0. ]
[ 0. 0. 0. 36.85221999 0.
0. ]
[ 0. 0. 0. 0. 36.85218492
0. ]
[ 0. 0. 0. 0. 0.
54.48883132]]
|
[[111.36768881 72.88818488 26.61512357 0. 0.
0. ]
[ 72.88818488 111.36849549 26.61489057 0. 0.
0. ]
[ 26.61512357 26.61489057 180.78597752 0. 0.
0. ]
[ 0. 0. 0. 36.85221999 0.
0. ]
[ 0. 0. 0. 0. 36.85218492
0. ]
[ 0. 0. 0. 0. 0.
54.48883132]]
|
mp-1321
|
CdSb
| 16
| 61
| 486.289858
|
Full Formula (Cd8 Sb8)
Reduced Formula: CdSb
abc : 6.600859 8.428029 8.741153
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.453427 0.12136 0.866914
1 Cd 0.953427 0.37864 0.133086
2 Cd 0.546573 0.62136 0.633086
3 Cd 0.046573 0.87864 0.366914
4 Cd 0.546573 0.87864 0.133086
5 Cd 0.046573 0.62136 0.866914
6 Cd 0.453427 0.37864 0.366914
7 Cd 0.953427 0.12136 0.633086
8 Sb 0.138699 0.073214 0.103703
9 Sb 0.638699 0.426786 0.896297
10 Sb 0.861301 0.573214 0.396297
11 Sb 0.361301 0.926786 0.603703
12 Sb 0.861301 0.926786 0.896297
13 Sb 0.361301 0.573214 0.103703
14 Sb 0.138699 0.426786 0.603703
15 Sb 0.638699 0.073214 0.396297
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CdSb
_symmetry_space_group_name_H-M Pbca
_cell_length_a 6.60085904
_cell_length_b 8.42802943
_cell_length_c 8.74115276
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 61
_chemical_formula_structural CdSb
_chemical_formula_sum 'Cd8 Sb8'
_cell_volume 486.28985798
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cd Cd1 1 0.453427 0.121360 0.866914 0 . 1
Cd Cd2 1 0.953427 0.378640 0.133086 0 . 1
Cd Cd3 1 0.546573 0.621360 0.633086 0 . 1
Cd Cd4 1 0.046573 0.878640 0.366914 0 . 1
Cd Cd5 1 0.546573 0.878640 0.133086 0 . 1
Cd Cd6 1 0.046573 0.621360 0.866914 0 . 1
Cd Cd7 1 0.453427 0.378640 0.366914 0 . 1
Cd Cd8 1 0.953427 0.121360 0.633086 0 . 1
Sb Sb9 1 0.138699 0.073214 0.103703 0 . 1
Sb Sb10 1 0.638699 0.426786 0.896297 0 . 1
Sb Sb11 1 0.861301 0.573214 0.396297 0 . 1
Sb Sb12 1 0.361301 0.926786 0.603703 0 . 1
Sb Sb13 1 0.861301 0.926786 0.896297 0 . 1
Sb Sb14 1 0.361301 0.573214 0.103703 0 . 1
Sb Sb15 1 0.138699 0.426786 0.603703 0 . 1
Sb Sb16 1 0.638699 0.073214 0.396297 0 . 1
|
Cd8 Sb8
1.0
6.600859 0.000000 0.000000
0.000000 8.428029 0.000000
0.000000 0.000000 8.741153
Cd Sb
8 8
direct
0.453427 0.121360 0.866914 Cd
0.953427 0.378640 0.133086 Cd
0.546573 0.621360 0.633086 Cd
0.046573 0.878640 0.366914 Cd
0.546573 0.878640 0.133086 Cd
0.046573 0.621360 0.866914 Cd
0.453427 0.378640 0.366914 Cd
0.953427 0.121360 0.633086 Cd
0.138699 0.073214 0.103703 Sb
0.638699 0.426786 0.896297 Sb
0.861301 0.573214 0.396297 Sb
0.361301 0.926786 0.603703 Sb
0.861301 0.926786 0.896297 Sb
0.361301 0.573214 0.103703 Sb
0.138699 0.426786 0.603703 Sb
0.638699 0.073214 0.396297 Sb
| 0.206713
| 17.208426
| 17.549468
| 17.890509
| 38.831316
| 38.996937
| 39.162557
| 0.30434
|
[[ 0.02038665 -0.00529037 -0.00848485 0. 0. 0. ]
[-0.00529037 0.02027173 -0.00599641 0. 0. 0. ]
[-0.00848485 -0.00599641 0.02463728 0. 0. 0. ]
[ 0. 0. 0. 0.04488092 0. 0. ]
[ 0. 0. 0. 0. 0.05380505 0. ]
[ 0. 0. 0. 0. 0. 0.0784463 ]]
|
[[68.54665162 26.80127953 30.1299239 0. 0. 0. ]
[26.80127953 63.63588841 24.71829368 0. 0. 0. ]
[30.1299239 24.71829368 56.98148029 0. 0. 0. ]
[ 0. 0. 0. 22.28118098 0. 0. ]
[ 0. 0. 0. 0. 18.58561438 0. ]
[ 0. 0. 0. 0. 0. 12.74757386]]
|
[[56.98148029 30.1299239 24.71829368 0. 0. 0. ]
[30.1299239 68.54665162 26.80127953 0. 0. 0. ]
[24.71829368 26.80127953 63.63588841 0. 0. 0. ]
[ 0. 0. 0. 12.74757386 0. 0. ]
[ 0. 0. 0. 0. 22.28118098 0. ]
[ 0. 0. 0. 0. 0. 18.58561438]]
|
mp-1331
|
YCd2
| 3
| 191
| 74.654299
|
Full Formula (Y1 Cd2)
Reduced Formula: YCd2
abc : 4.969955 4.969954 3.489952
angles: 90.000000 90.000000 120.000002
Sites (3)
# SP a b c
--- ---- -------- -------- ---
0 Y 0 0 0
1 Cd 0.666667 0.333333 0.5
2 Cd 0.333333 0.666667 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YCd2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 4.9699545
_cell_length_b 4.96995371943
_cell_length_c 3.4899518
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999854
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural YCd2
_chemical_formula_sum 'Y1 Cd2'
_cell_volume 74.6542994377
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.000000 0.000000 0 . 1
Cd Cd2 1 0.666667 0.333333 0.500000 0 . 1
Cd Cd3 1 0.333333 0.666667 0.500000 0 . 1
|
Y1 Cd2
1.0
4.969955 0.000000 0.000000
-2.484977 4.304106 0.000000
0.000000 0.000000 3.489952
Y Cd
1 2
direct
0.000000 0.000000 0.000000 Y
0.666667 0.333333 0.500000 Cd
0.333333 0.666667 0.500000 Cd
| 0.309164
| 30.806608
| 31.593169
| 32.379731
| 54.243109
| 55.70339
| 57.163671
| 0.261505
|
[[ 1.03131662e-02 -2.01826805e-03 -3.94845951e-03 0.00000000e+00
0.00000000e+00 1.34239740e-06]
[-2.01826805e-03 1.03557436e-02 -3.90930893e-03 0.00000000e+00
0.00000000e+00 -6.88784786e-06]
[-3.94845951e-03 -3.90930893e-03 1.75186844e-02 0.00000000e+00
0.00000000e+00 2.60017303e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.66321528e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.66195839e-02 0.00000000e+00]
[ 1.34239740e-06 -6.88784786e-06 2.60017303e-06 0.00000000e+00
0.00000000e+00 2.49662652e-02]]
|
[[1.17139765e+02 3.58133489e+01 3.43933968e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[3.58133489e+01 1.16396954e+02 3.40458864e+01 0.00000000e+00
0.00000000e+00 2.66408917e-02]
[3.43933968e+01 3.40458864e+01 7.24310565e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.72984230e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.73077926e+01 0.00000000e+00]
[0.00000000e+00 2.66408917e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.00540559e+01]]
|
[[1.17139765e+02 3.58133489e+01 3.43933968e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[3.58133489e+01 1.16396954e+02 3.40458864e+01 0.00000000e+00
0.00000000e+00 2.66408917e-02]
[3.43933968e+01 3.40458864e+01 7.24310565e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.72984230e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.73077926e+01 0.00000000e+00]
[0.00000000e+00 2.66408917e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.00540559e+01]]
|
mp-1332
|
Si3Mo5
| 32
| 140
| 463.821773
|
Full Formula (Si12 Mo20)
Reduced Formula: Si3Mo5
abc : 9.692098 9.692098 4.937596
angles: 90.000000 90.000000 90.000000
Sites (32)
# SP a b c
--- ---- -------- -------- ----
0 Si 0.667279 0.167279 0.5
1 Si 0.832721 0.667279 0.5
2 Si 0.667279 0.832721 0
3 Si 0.832721 0.332721 0
4 Si 0 0 0.75
5 Si 0 0 0.25
6 Si 0.167279 0.667279 0
7 Si 0.332721 0.167279 0
8 Si 0.167279 0.332721 0.5
9 Si 0.332721 0.832721 0.5
10 Si 0.5 0.5 0.25
11 Si 0.5 0.5 0.75
12 Mo 0.22406 0.076649 0.5
13 Mo 0.77594 0.923351 0.5
14 Mo 0.076649 0.77594 0.5
15 Mo 0.923351 0.22406 0.5
16 Mo 0.076649 0.22406 0
17 Mo 0.77594 0.076649 0
18 Mo 0.22406 0.923351 0
19 Mo 0.923351 0.77594 0
20 Mo 0.5 0 0.25
21 Mo 0.5 0 0.75
22 Mo 0.72406 0.576649 0
23 Mo 0.27594 0.423351 0
24 Mo 0.576649 0.27594 0
25 Mo 0.423351 0.72406 0
26 Mo 0.576649 0.72406 0.5
27 Mo 0.27594 0.576649 0.5
28 Mo 0.72406 0.423351 0.5
29 Mo 0.423351 0.27594 0.5
30 Mo 0 0.5 0.75
31 Mo 0 0.5 0.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Si3Mo5
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 9.69209808
_cell_length_b 9.69209808
_cell_length_c 4.93759575
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 140
_chemical_formula_structural Si3Mo5
_chemical_formula_sum 'Si12 Mo20'
_cell_volume 463.821772582
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.667279 0.167279 0.500000 0 . 1
Si Si2 1 0.832721 0.667279 0.500000 0 . 1
Si Si3 1 0.667279 0.832721 0.000000 0 . 1
Si Si4 1 0.832721 0.332721 0.000000 0 . 1
Si Si5 1 0.000000 0.000000 0.750000 0 . 1
Si Si6 1 0.000000 0.000000 0.250000 0 . 1
Si Si7 1 0.167279 0.667279 0.000000 0 . 1
Si Si8 1 0.332721 0.167279 0.000000 0 . 1
Si Si9 1 0.167279 0.332721 0.500000 0 . 1
Si Si10 1 0.332721 0.832721 0.500000 0 . 1
Si Si11 1 0.500000 0.500000 0.250000 0 . 1
Si Si12 1 0.500000 0.500000 0.750000 0 . 1
Mo Mo13 1 0.224060 0.076649 0.500000 0 . 1
Mo Mo14 1 0.775940 0.923351 0.500000 0 . 1
Mo Mo15 1 0.076649 0.775940 0.500000 0 . 1
Mo Mo16 1 0.923351 0.224060 0.500000 0 . 1
Mo Mo17 1 0.076649 0.224060 0.000000 0 . 1
Mo Mo18 1 0.775940 0.076649 0.000000 0 . 1
Mo Mo19 1 0.224060 0.923351 0.000000 0 . 1
Mo Mo20 1 0.923351 0.775940 0.000000 0 . 1
Mo Mo21 1 0.500000 0.000000 0.250000 0 . 1
Mo Mo22 1 0.500000 0.000000 0.750000 0 . 1
Mo Mo23 1 0.724060 0.576649 0.000000 0 . 1
Mo Mo24 1 0.275940 0.423351 0.000000 0 . 1
Mo Mo25 1 0.576649 0.275940 0.000000 0 . 1
Mo Mo26 1 0.423351 0.724060 0.000000 0 . 1
Mo Mo27 1 0.576649 0.724060 0.500000 0 . 1
Mo Mo28 1 0.275940 0.576649 0.500000 0 . 1
Mo Mo29 1 0.724060 0.423351 0.500000 0 . 1
Mo Mo30 1 0.423351 0.275940 0.500000 0 . 1
Mo Mo31 1 0.000000 0.500000 0.750000 0 . 1
Mo Mo32 1 0.000000 0.500000 0.250000 0 . 1
|
Si12 Mo20
1.0
9.692098 0.000000 0.000000
0.000000 9.692098 0.000000
0.000000 0.000000 4.937596
Si Mo
12 20
direct
0.667279 0.167279 0.500000 Si
0.832721 0.667279 0.500000 Si
0.667279 0.832721 0.000000 Si
0.832721 0.332721 0.000000 Si
0.000000 0.000000 0.750000 Si
0.000000 0.000000 0.250000 Si
0.167279 0.667279 0.000000 Si
0.332721 0.167279 0.000000 Si
0.167279 0.332721 0.500000 Si
0.332721 0.832721 0.500000 Si
0.500000 0.500000 0.250000 Si
0.500000 0.500000 0.750000 Si
0.224060 0.076649 0.500000 Mo
0.775940 0.923351 0.500000 Mo
0.076649 0.775940 0.500000 Mo
0.923351 0.224060 0.500000 Mo
0.076649 0.224060 0.000000 Mo
0.775940 0.076649 0.000000 Mo
0.224060 0.923351 0.000000 Mo
0.923351 0.775940 0.000000 Mo
0.500000 0.000000 0.250000 Mo
0.500000 0.000000 0.750000 Mo
0.724060 0.576649 0.000000 Mo
0.275940 0.423351 0.000000 Mo
0.576649 0.275940 0.000000 Mo
0.423351 0.724060 0.000000 Mo
0.576649 0.724060 0.500000 Mo
0.275940 0.576649 0.500000 Mo
0.724060 0.423351 0.500000 Mo
0.423351 0.275940 0.500000 Mo
0.000000 0.500000 0.750000 Mo
0.000000 0.500000 0.250000 Mo
| 0.084822
| 118.787006
| 119.749182
| 120.711359
| 240.792743
| 241.252888
| 241.713033
| 0.287051
|
[[ 0.00294534 -0.00092108 -0.00073867 0. 0. 0. ]
[-0.00092108 0.00294533 -0.00073867 0. 0. 0. ]
[-0.00073867 -0.00073867 0.00305912 0. 0. 0. ]
[ 0. 0. 0. 0.00970813 0. 0. ]
[ 0. 0. 0. 0. 0.0097081 0. ]
[ 0. 0. 0. 0. 0. 0.00754496]]
|
[[429.1631894 170.52628361 144.80380331 0. 0.
0. ]
[170.52628361 429.16424824 144.8041682 0. 0.
0. ]
[144.80380331 144.8041682 396.82135128 0. 0.
0. ]
[ 0. 0. 0. 103.00640386 0.
0. ]
[ 0. 0. 0. 0. 103.00676638
0. ]
[ 0. 0. 0. 0. 0.
132.53878012]]
|
[[429.1631894 170.52628361 144.80380331 0. 0.
0. ]
[170.52628361 429.16424824 144.8041682 0. 0.
0. ]
[144.80380331 144.8041682 396.82135128 0. 0.
0. ]
[ 0. 0. 0. 103.00640386 0.
0. ]
[ 0. 0. 0. 0. 103.00676638
0. ]
[ 0. 0. 0. 0. 0.
132.53878012]]
|
mp-1334
|
Y2C
| 3
| 166
| 69.450548
|
Full Formula (Y2 C1)
Reduced Formula: Y2C
abc : 6.480724 6.480724 6.480724
angles: 32.392953 32.392940 32.392953
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.739842 0.739842 0.739842
1 Y 0.260158 0.260158 0.260158
2 C 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Y2C
_symmetry_space_group_name_H-M R-3m
_cell_length_a 6.48072481408
_cell_length_b 6.48072493397
_cell_length_c 6.48072481408
_cell_angle_alpha 32.3929483591
_cell_angle_beta 32.3929426514
_cell_angle_gamma 32.3929483591
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural Y2C
_chemical_formula_sum 'Y2 C1'
_cell_volume 69.4505479025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.739842 0.739842 0.739842 0 . 1
Y Y2 1 0.260158 0.260158 0.260158 0 . 1
C C3 1 0.000000 0.000000 0.000000 0 . 1
|
Y2 C1
1.0
1.807681 -1.043666 6.135376
0.000000 2.087331 6.135376
-1.807681 -1.043666 6.135376
Y C
2 1
direct
0.739842 0.739842 0.739842 Y
0.260158 0.260158 0.260158 Y
0.000000 0.000000 0.000000 C
| 2.407921
| 26.132239
| 32.284035
| 38.435832
| 59.951576
| 61.564837
| 63.178099
| 0.276816
|
[[ 7.32851288e-03 -1.96809397e-03 -9.71264492e-04 1.57345344e-03
0.00000000e+00 0.00000000e+00]
[-1.96809397e-03 7.32881794e-03 -9.69649297e-04 -1.50522014e-03
0.00000000e+00 0.00000000e+00]
[-9.71264492e-04 -9.69649297e-04 9.84081347e-03 -1.26292566e-05
0.00000000e+00 0.00000000e+00]
[ 1.57345344e-03 -1.50522014e-03 -1.26292566e-05 6.57625108e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.84082059e-02 5.45896335e-03]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.45896335e-03 1.92876266e-02]]
|
[[ 1.50969150e+02 4.25256649e+01 1.90871087e+01 -2.63510901e+00
0.00000000e+00 0.00000000e+00]
[ 4.25256649e+01 1.50891526e+02 1.90681741e+01 2.43989509e+00
0.00000000e+00 0.00000000e+00]
[ 1.90871087e+01 1.90681741e+01 1.05380320e+02 -3.02409545e-08
0.00000000e+00 0.00000000e+00]
[-2.63510901e+00 2.43989509e+00 -3.02409545e-08 1.53251266e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.49559191e+01 -4.23296321e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-4.23296321e+00 5.30447634e+01]]
|
[[150.96914951 42.52566488 19.08710866 2.63510902 0.
0. ]
[ 42.52566488 150.89152636 19.06817413 -2.43989504 0.
0. ]
[ 19.08710866 19.06817413 105.38032003 0. 0.
0. ]
[ 2.63510902 -2.43989504 0. 15.32512655 0.
0. ]
[ 0. 0. 0. 0. 14.95591907
4.23296324]
[ 0. 0. 0. 0. 4.23296324
53.04476339]]
|
mp-1335
|
VFe
| 2
| 221
| 23.998446
|
Full Formula (V1 Fe1)
Reduced Formula: VFe
abc : 2.884437 2.884437 2.884437
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 V 0.5 0.5 0.5
1 Fe 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_VFe
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.88443689
_cell_length_b 2.88443689
_cell_length_c 2.88443689
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural VFe
_chemical_formula_sum 'V1 Fe1'
_cell_volume 23.9984461956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.500000 0.500000 0.500000 0 . 1
Fe Fe2 1 0.000000 0.000000 0.000000 0 . 1
|
V1 Fe1
1.0
2.884437 0.000000 0.000000
0.000000 2.884437 0.000000
0.000000 0.000000 2.884437
V Fe
1 1
direct
0.500000 0.500000 0.500000 V
0.000000 0.000000 0.000000 Fe
| 0.200423
| 59.63655
| 60.831804
| 62.027059
| 196.130112
| 196.130112
| 196.130112
| 0.359451
|
[[ 0.00755475 -0.00292766 -0.00292759 0. 0. 0. ]
[-0.00292766 0.00755471 -0.00292757 0. 0. 0. ]
[-0.00292759 -0.00292757 0.00755483 0. 0. 0. ]
[ 0. 0. 0. 0.0139706 0. 0. ]
[ 0. 0. 0. 0. 0.0139706 0. ]
[ 0. 0. 0. 0. 0. 0.01397053]]
|
[[259.73059667 164.33299148 164.32942256 0. 0.
0. ]
[164.33299148 259.73167307 164.32961683 0. 0.
0. ]
[164.32942256 164.32961683 259.72467583 0. 0.
0. ]
[ 0. 0. 0. 71.57889159 0.
0. ]
[ 0. 0. 0. 0. 71.5788663
0. ]
[ 0. 0. 0. 0. 0.
71.57923294]]
|
[[259.73059667 164.33299148 164.32942256 0. 0.
0. ]
[164.33299148 259.73167307 164.32961683 0. 0.
0. ]
[164.32942256 164.32961683 259.72467583 0. 0.
0. ]
[ 0. 0. 0. 71.57889159 0.
0. ]
[ 0. 0. 0. 0. 71.5788663
0. ]
[ 0. 0. 0. 0. 0.
71.57923294]]
|
mp-13363
|
SiPt3
| 16
| 12
| 243.783592
|
Full Formula (Si4 Pt12)
Reduced Formula: SiPt3
abc : 7.765039 7.911807 5.441992
angles: 90.000000 133.183367 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.285464 0 0.0741
1 Si 0.714536 0 0.9259
2 Si 0.785464 0.5 0.0741
3 Si 0.214536 0.5 0.9259
4 Pt 0 0.274071 0.5
5 Pt 0 0.725929 0.5
6 Pt 0 0.184352 0
7 Pt 0 0.815648 0
8 Pt 0.28367 0 0.637561
9 Pt 0.71633 0 0.362439
10 Pt 0.5 0.774071 0.5
11 Pt 0.5 0.225929 0.5
12 Pt 0.5 0.684352 0
13 Pt 0.5 0.315648 0
14 Pt 0.78367 0.5 0.637561
15 Pt 0.21633 0.5 0.362439
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiPt3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 7.76503942296
_cell_length_b 7.91180651
_cell_length_c 5.44199255663
_cell_angle_alpha 90.0
_cell_angle_beta 133.183365845
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 12
_chemical_formula_structural SiPt3
_chemical_formula_sum 'Si4 Pt12'
_cell_volume 243.78359159
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.285464 0.000000 0.074100 0 . 1
Si Si2 1 0.714536 0.000000 0.925900 0 . 1
Si Si3 1 0.785464 0.500000 0.074100 0 . 1
Si Si4 1 0.214536 0.500000 0.925900 0 . 1
Pt Pt5 1 0.000000 0.274071 0.500000 0 . 1
Pt Pt6 1 0.000000 0.725929 0.500000 0 . 1
Pt Pt7 1 0.000000 0.184352 0.000000 0 . 1
Pt Pt8 1 0.000000 0.815648 0.000000 0 . 1
Pt Pt9 1 0.283670 0.000000 0.637561 0 . 1
Pt Pt10 1 0.716330 0.000000 0.362439 0 . 1
Pt Pt11 1 0.500000 0.774071 0.500000 0 . 1
Pt Pt12 1 0.500000 0.225929 0.500000 0 . 1
Pt Pt13 1 0.500000 0.684352 0.000000 0 . 1
Pt Pt14 1 0.500000 0.315648 0.000000 0 . 1
Pt Pt15 1 0.783670 0.500000 0.637561 0 . 1
Pt Pt16 1 0.216330 0.500000 0.362439 0 . 1
|
Si4 Pt12
1.0
5.660961 0.000000 -5.315012
0.000000 7.911807 0.000000
0.001077 0.000000 5.441992
Si Pt
4 12
direct
0.285464 0.000000 0.074100 Si
0.714536 0.000000 0.925900 Si
0.785464 0.500000 0.074100 Si
0.214536 0.500000 0.925900 Si
0.000000 0.274071 0.500000 Pt
0.000000 0.725929 0.500000 Pt
0.000000 0.184352 0.000000 Pt
0.000000 0.815648 0.000000 Pt
0.283670 0.000000 0.637561 Pt
0.716330 0.000000 0.362439 Pt
0.500000 0.774071 0.500000 Pt
0.500000 0.225929 0.500000 Pt
0.500000 0.684352 0.000000 Pt
0.500000 0.315648 0.000000 Pt
0.783670 0.500000 0.637561 Pt
0.216330 0.500000 0.362439 Pt
| 0.393637
| 57.566968
| 59.747899
| 61.928831
| 203.58509
| 205.090151
| 206.595212
| 0.367231
|
[[ 5.50401356e-03 -2.68158088e-03 -1.17992440e-03 -2.75612788e-07
-1.19361231e-04 -1.26312546e-06]
[-2.68158088e-03 6.34014502e-03 -1.75458188e-03 6.51639882e-07
9.38325400e-04 2.98644680e-06]
[-1.17992440e-03 -1.75458188e-03 4.29996682e-03 -1.80335864e-07
2.79841647e-04 -8.26474067e-07]
[-2.75612788e-07 6.51639882e-07 -1.80335864e-07 1.91287836e-02
9.64410515e-08 3.34877603e-03]
[-1.19361231e-04 9.38325400e-04 2.79841647e-04 9.64410515e-08
2.33489292e-02 4.41986560e-07]
[-1.26312546e-06 2.98644680e-06 -8.26474067e-07 3.34877603e-03
4.41986560e-07 1.53640358e-02]]
|
[[ 2.95133306e+02 1.67294344e+02 1.49705320e+02 0.00000000e+00
-7.00858011e+00 0.00000000e+00]
[ 1.67294344e+02 2.74146761e+02 1.58555436e+02 -6.06896087e-06
-1.20622582e+01 -3.06571361e-02]
[ 1.49705320e+02 1.58555436e+02 3.38966637e+02 0.00000000e+00
-9.66916138e+00 0.00000000e+00]
[ 0.00000000e+00 -6.06896087e-06 0.00000000e+00 5.43511414e+01
0.00000000e+00 -1.18464837e+01]
[-7.00858011e+00 -1.20622582e+01 -9.66916138e+00 0.00000000e+00
4.33933221e+01 0.00000000e+00]
[ 0.00000000e+00 -3.06571361e-02 0.00000000e+00 -1.18464837e+01
0.00000000e+00 6.76691545e+01]]
|
[[ 2.95127752e+02 1.67289568e+02 1.49704272e+02 0.00000000e+00
-7.02018866e+00 0.00000000e+00]
[ 1.67289568e+02 2.74146761e+02 1.58560212e+02 0.00000000e+00
-1.20639872e+01 -3.06571367e-02]
[ 1.49704272e+02 1.58560212e+02 3.38974285e+02 0.00000000e+00
-9.64887417e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.43558323e+01
0.00000000e+00 -1.18491192e+01]
[-7.02018866e+00 -1.20639872e+01 -9.64887417e+00 0.00000000e+00
4.33922751e+01 0.00000000e+00]
[ 0.00000000e+00 -3.06571367e-02 0.00000000e+00 -1.18491192e+01
0.00000000e+00 6.76644637e+01]]
|
mp-13364
|
CaZn2
| 12
| 194
| 243.768136
|
Full Formula (Ca4 Zn8)
Reduced Formula: CaZn2
abc : 5.615759 5.615758 8.925436
angles: 90.000000 90.000000 120.000009
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.333333 0.666667 0.058371
1 Ca 0.666667 0.333333 0.558371
2 Ca 0.666667 0.333333 0.941629
3 Ca 0.333333 0.666667 0.441629
4 Zn 0 0 0
5 Zn 0 0 0.5
6 Zn 0.833417 0.666835 0.25
7 Zn 0.166583 0.833417 0.75
8 Zn 0.666835 0.833417 0.75
9 Zn 0.333165 0.166583 0.25
10 Zn 0.833417 0.166583 0.25
11 Zn 0.166583 0.333165 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaZn2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.61575853
_cell_length_b 5.61575867488
_cell_length_c 8.9254365
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000004978
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural CaZn2
_chemical_formula_sum 'Ca4 Zn8'
_cell_volume 243.768136058
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.333333 0.666667 0.058371 0 . 1
Ca Ca2 1 0.666667 0.333333 0.558371 0 . 1
Ca Ca3 1 0.666667 0.333333 0.941629 0 . 1
Ca Ca4 1 0.333333 0.666667 0.441629 0 . 1
Zn Zn5 1 0.000000 0.000000 0.000000 0 . 1
Zn Zn6 1 0.000000 0.000000 0.500000 0 . 1
Zn Zn7 1 0.833417 0.666835 0.250000 0 . 1
Zn Zn8 1 0.166583 0.833417 0.750000 0 . 1
Zn Zn9 1 0.666835 0.833417 0.750000 0 . 1
Zn Zn10 1 0.333165 0.166583 0.250000 0 . 1
Zn Zn11 1 0.833417 0.166583 0.250000 0 . 1
Zn Zn12 1 0.166583 0.333165 0.750000 0 . 1
|
Ca4 Zn8
1.0
5.615759 0.000000 0.000000
-2.807880 4.863389 0.000000
0.000000 0.000000 8.925436
Ca Zn
4 8
direct
0.333333 0.666667 0.058371 Ca
0.666667 0.333333 0.558371 Ca
0.666667 0.333333 0.941629 Ca
0.333333 0.666667 0.441629 Ca
0.000000 0.000000 0.000000 Zn
0.000000 0.000000 0.500000 Zn
0.833417 0.666835 0.250000 Zn
0.166583 0.833417 0.750000 Zn
0.666835 0.833417 0.750000 Zn
0.333165 0.166583 0.250000 Zn
0.833417 0.166583 0.250000 Zn
0.166583 0.333165 0.750000 Zn
| 0.051688
| 28.063813
| 28.202843
| 28.341872
| 47.702439
| 47.753662
| 47.804885
| 0.253276
|
[[ 0.01432617 -0.00427894 -0.00268427 0. 0. 0. ]
[-0.00427894 0.01437172 -0.00281382 0. 0. 0. ]
[-0.00268427 -0.00281382 0.01181944 0. 0. 0. ]
[ 0. 0. 0. 0.03846067 0. 0. ]
[ 0. 0. 0. 0. 0.03838735 0. ]
[ 0. 0. 0. 0. 0. 0.03425823]]
|
[[83.6724816 30.03236856 26.15226214 0. 0. 0. ]
[30.03236856 83.76232836 26.76156528 0. 0. 0. ]
[26.15226214 26.76156528 96.91676058 0. 0. 0. ]
[ 0. 0. 0. 26.00058472 0. 0. ]
[ 0. 0. 0. 0. 26.05024958 0. ]
[ 0. 0. 0. 0. 0. 29.19006992]]
|
[[83.6724816 30.03236856 26.15226214 0. 0. 0. ]
[30.03236856 83.76232836 26.76156528 0. 0. 0. ]
[26.15226214 26.76156528 96.91676058 0. 0. 0. ]
[ 0. 0. 0. 26.00058472 0. 0. ]
[ 0. 0. 0. 0. 26.05024958 0. ]
[ 0. 0. 0. 0. 0. 29.19006992]]
|
mp-1339
|
NbIr3
| 4
| 221
| 60.787408
|
Full Formula (Nb1 Ir3)
Reduced Formula: NbIr3
abc : 3.931919 3.931919 3.931919
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Nb 0 0 0
1 Ir 0.5 0.5 0
2 Ir 0.5 0 0.5
3 Ir 0 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NbIr3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.93191881
_cell_length_b 3.93191881
_cell_length_c 3.93191881
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural NbIr3
_chemical_formula_sum 'Nb1 Ir3'
_cell_volume 60.7874079016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Nb Nb1 1 0.000000 0.000000 0.000000 0 . 1
Ir Ir2 1 0.500000 0.500000 0.000000 0 . 1
Ir Ir3 1 0.500000 0.000000 0.500000 0 . 1
Ir Ir4 1 0.000000 0.500000 0.500000 0 . 1
|
Nb1 Ir3
1.0
3.931919 0.000000 0.000000
0.000000 3.931919 0.000000
0.000000 0.000000 3.931919
Nb Ir
1 3
direct
0.000000 0.000000 0.000000 Nb
0.500000 0.500000 0.000000 Ir
0.500000 0.000000 0.500000 Ir
0.000000 0.500000 0.500000 Ir
| 0.240984
| 199.337693
| 204.14142
| 208.945147
| 313.42105
| 313.42105
| 313.42105
| 0.232427
|
[[ 0.00248552 -0.00071099 -0.000711 0. 0. 0. ]
[-0.00071099 0.00248553 -0.00071099 0. 0. 0. ]
[-0.000711 -0.00071099 0.00248551 0. 0. 0. ]
[ 0. 0. 0. 0.00409901 0. 0. ]
[ 0. 0. 0. 0. 0.00409901 0. ]
[ 0. 0. 0. 0. 0. 0.00409901]]
|
[[521.98272162 209.13976086 209.14226153 0. 0.
0. ]
[209.13976086 521.97895985 209.14001187 0. 0.
0. ]
[209.14226153 209.14001187 521.98369569 0. 0.
0. ]
[ 0. 0. 0. 243.96144127 0.
0. ]
[ 0. 0. 0. 0. 243.96162781
0. ]
[ 0. 0. 0. 0. 0.
243.96155371]]
|
[[521.98272162 209.13976086 209.14226153 0. 0.
0. ]
[209.13976086 521.97895985 209.14001187 0. 0.
0. ]
[209.14226153 209.14001187 521.98369569 0. 0.
0. ]
[ 0. 0. 0. 243.96144127 0.
0. ]
[ 0. 0. 0. 0. 243.96162781
0. ]
[ 0. 0. 0. 0. 0.
243.96155371]]
|
mp-134
|
Al
| 4
| 225
| 65.858652
|
Full Formula (Al4)
Reduced Formula: Al
abc : 4.038353 4.038353 4.038353
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Al 0 0 0
1 Al 0 0.5 0.5
2 Al 0.5 0 0.5
3 Al 0.5 0.5 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Al
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.038353
_cell_length_b 4.038353
_cell_length_c 4.038353
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural Al
_chemical_formula_sum Al4
_cell_volume 65.8586518468
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.000000 0.500000 0.500000 0 . 1
Al Al3 1 0.500000 0.000000 0.500000 0 . 1
Al Al4 1 0.500000 0.500000 0.000000 0 . 1
|
Al4
1.0
4.038353 0.000000 0.000000
0.000000 4.038353 0.000000
0.000000 0.000000 4.038353
Al
4
direct
0.000000 0.000000 0.000000 Al
0.000000 0.500000 0.500000 Al
0.500000 0.000000 0.500000 Al
0.500000 0.500000 0.000000 Al
| 0.651582
| 22.391215
| 23.850187
| 25.309159
| 83.27702
| 83.27702
| 83.27702
| 0.369281
|
[[ 0.02285575 -0.00942652 -0.00942651 0. 0. 0. ]
[-0.00942652 0.02285576 -0.00942654 0. 0. 0. ]
[-0.00942651 -0.00942654 0.02285575 0. 0. 0. ]
[ 0. 0. 0. 0.03139092 0. 0. ]
[ 0. 0. 0. 0. 0.03139092 0. ]
[ 0. 0. 0. 0. 0. 0.03139091]]
|
[[103.92815376 72.95142365 72.95141706 0. 0.
0. ]
[ 72.95142365 103.92819531 72.9514713 0. 0.
0. ]
[ 72.95141706 72.9514713 103.92821113 0. 0.
0. ]
[ 0. 0. 0. 31.8563436 0.
0. ]
[ 0. 0. 0. 0. 31.85634656
0. ]
[ 0. 0. 0. 0. 0.
31.85635507]]
|
[[103.92815376 72.95142365 72.95141706 0. 0.
0. ]
[ 72.95142365 103.92819531 72.9514713 0. 0.
0. ]
[ 72.95141706 72.9514713 103.92821113 0. 0.
0. ]
[ 0. 0. 0. 31.8563436 0.
0. ]
[ 0. 0. 0. 0. 31.85634656
0. ]
[ 0. 0. 0. 0. 0.
31.85635507]]
|
mp-1342
|
BaO
| 8
| 225
| 176.842166
|
Full Formula (Ba4 O4)
Reduced Formula: BaO
abc : 5.613003 5.613003 5.613003
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 Ba 0 0 0
1 Ba 0 0.5 0.5
2 Ba 0.5 0 0.5
3 Ba 0.5 0.5 0
4 O 0 0 0.5
5 O 0 0.5 0
6 O 0.5 0 0
7 O 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BaO
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 5.61300301
_cell_length_b 5.61300301
_cell_length_c 5.61300301
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural BaO
_chemical_formula_sum 'Ba4 O4'
_cell_volume 176.842165894
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ba Ba1 1 0.000000 0.000000 0.000000 0 . 1
Ba Ba2 1 0.000000 0.500000 0.500000 0 . 1
Ba Ba3 1 0.500000 0.000000 0.500000 0 . 1
Ba Ba4 1 0.500000 0.500000 0.000000 0 . 1
O O5 1 0.000000 0.000000 0.500000 0 . 1
O O6 1 0.000000 0.500000 0.000000 0 . 1
O O7 1 0.500000 0.000000 0.000000 0 . 1
O O8 1 0.500000 0.500000 0.500000 0 . 1
|
Ba4 O4
1.0
5.613003 0.000000 0.000000
0.000000 5.613003 0.000000
0.000000 0.000000 5.613003
Ba O
4 4
direct
0.000000 0.000000 0.000000 Ba
0.000000 0.500000 0.500000 Ba
0.500000 0.000000 0.500000 Ba
0.500000 0.500000 0.000000 Ba
0.000000 0.000000 0.500000 O
0.000000 0.500000 0.000000 O
0.500000 0.000000 0.000000 O
0.500000 0.500000 0.500000 O
| 0.007736
| 37.717053
| 37.746231
| 37.775409
| 68.356508
| 68.356508
| 68.356508
| 0.266822
|
[[ 0.01004118 -0.00258239 -0.00258238 0. 0. 0. ]
[-0.00258239 0.01004114 -0.0025824 0. 0. 0. ]
[-0.00258238 -0.0025824 0.0100412 0. 0. 0. ]
[ 0. 0. 0. 0.02735726 0. 0. ]
[ 0. 0. 0. 0. 0.02735725 0. ]
[ 0. 0. 0. 0. 0. 0.02735725]]
|
[[121.16769048 41.95096937 41.95068263 0. 0.
0. ]
[ 41.95096937 121.16825621 41.95095634 0. 0.
0. ]
[ 41.95068263 41.95095634 121.16741281 0. 0.
0. ]
[ 0. 0. 0. 36.55336434 0.
0. ]
[ 0. 0. 0. 0. 36.5533828
0. ]
[ 0. 0. 0. 0. 0.
36.55337903]]
|
[[121.16769048 41.95096937 41.95068263 0. 0.
0. ]
[ 41.95096937 121.16825621 41.95095634 0. 0.
0. ]
[ 41.95068263 41.95095634 121.16741281 0. 0.
0. ]
[ 0. 0. 0. 36.55336434 0.
0. ]
[ 0. 0. 0. 0. 36.5533828
0. ]
[ 0. 0. 0. 0. 0.
36.55337903]]
|
mp-13444
|
LiSn
| 24
| 141
| 515.757325
|
Full Formula (Li12 Sn12)
Reduced Formula: LiSn
abc : 4.450783 4.450783 26.035902
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- --- ---- --------
0 Li 0.5 0.75 0.538306
1 Li 0.5 0.25 0.788306
2 Li 0 0.75 0.961694
3 Li 0 0.25 0.711694
4 Li 0.5 0.25 0.625
5 Li 0 0.25 0.875
6 Li 0 0.25 0.038306
7 Li 0 0.75 0.288306
8 Li 0.5 0.25 0.461694
9 Li 0.5 0.75 0.211694
10 Li 0 0.75 0.125
11 Li 0.5 0.75 0.375
12 Sn 0 0.75 0.625
13 Sn 0.5 0.75 0.875
14 Sn 0.5 0.75 0.70499
15 Sn 0.5 0.25 0.95499
16 Sn 0 0.75 0.79501
17 Sn 0 0.25 0.54501
18 Sn 0.5 0.25 0.125
19 Sn 0 0.25 0.375
20 Sn 0 0.25 0.20499
21 Sn 0 0.75 0.45499
22 Sn 0.5 0.25 0.29501
23 Sn 0.5 0.75 0.04501
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_LiSn
_symmetry_space_group_name_H-M 'I4_1/amd'
_cell_length_a 4.45078271
_cell_length_b 4.45078271
_cell_length_c 26.03590153
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 141
_chemical_formula_structural LiSn
_chemical_formula_sum 'Li12 Sn12'
_cell_volume 515.757325187
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.500000 0.750000 0.538306 0 . 1
Li Li2 1 0.500000 0.250000 0.788306 0 . 1
Li Li3 1 0.000000 0.750000 0.961694 0 . 1
Li Li4 1 0.000000 0.250000 0.711694 0 . 1
Li Li5 1 0.500000 0.250000 0.625000 0 . 1
Li Li6 1 0.000000 0.250000 0.875000 0 . 1
Li Li7 1 0.000000 0.250000 0.038306 0 . 1
Li Li8 1 0.000000 0.750000 0.288306 0 . 1
Li Li9 1 0.500000 0.250000 0.461694 0 . 1
Li Li10 1 0.500000 0.750000 0.211694 0 . 1
Li Li11 1 0.000000 0.750000 0.125000 0 . 1
Li Li12 1 0.500000 0.750000 0.375000 0 . 1
Sn Sn13 1 0.000000 0.750000 0.625000 0 . 1
Sn Sn14 1 0.500000 0.750000 0.875000 0 . 1
Sn Sn15 1 0.500000 0.750000 0.704990 0 . 1
Sn Sn16 1 0.500000 0.250000 0.954990 0 . 1
Sn Sn17 1 0.000000 0.750000 0.795010 0 . 1
Sn Sn18 1 0.000000 0.250000 0.545010 0 . 1
Sn Sn19 1 0.500000 0.250000 0.125000 0 . 1
Sn Sn20 1 0.000000 0.250000 0.375000 0 . 1
Sn Sn21 1 0.000000 0.250000 0.204990 0 . 1
Sn Sn22 1 0.000000 0.750000 0.454990 0 . 1
Sn Sn23 1 0.500000 0.250000 0.295010 0 . 1
Sn Sn24 1 0.500000 0.750000 0.045010 0 . 1
|
Li12 Sn12
1.0
4.450783 0.000000 0.000000
0.000000 4.450783 0.000000
0.000000 0.000000 26.035902
Li Sn
12 12
direct
0.500000 0.750000 0.538306 Li
0.500000 0.250000 0.788306 Li
0.000000 0.750000 0.961694 Li
0.000000 0.250000 0.711694 Li
0.500000 0.250000 0.625000 Li
0.000000 0.250000 0.875000 Li
0.000000 0.250000 0.038306 Li
0.000000 0.750000 0.288306 Li
0.500000 0.250000 0.461694 Li
0.500000 0.750000 0.211694 Li
0.000000 0.750000 0.125000 Li
0.500000 0.750000 0.375000 Li
0.000000 0.750000 0.625000 Sn
0.500000 0.750000 0.875000 Sn
0.500000 0.750000 0.704990 Sn
0.500000 0.250000 0.954990 Sn
0.000000 0.750000 0.795010 Sn
0.000000 0.250000 0.545010 Sn
0.500000 0.250000 0.125000 Sn
0.000000 0.250000 0.375000 Sn
0.000000 0.250000 0.204990 Sn
0.000000 0.750000 0.454990 Sn
0.500000 0.250000 0.295010 Sn
0.500000 0.750000 0.045010 Sn
| 0.741885
| 15.262217
| 16.364878
| 17.46754
| 36.015595
| 36.365064
| 36.714533
| 0.304342
|
[[ 0.02074894 -0.00464686 -0.00539378 0. 0. 0. ]
[-0.00464686 0.02073237 -0.00537761 0. 0. 0. ]
[-0.00539378 -0.00537761 0.01712096 0. 0. 0. ]
[ 0. 0. 0. 0.05217024 0. 0. ]
[ 0. 0. 0. 0. 0.05215075 0. ]
[ 0. 0. 0. 0. 0. 0.12459139]]
|
[[59.03797398 19.65843727 24.77393034 0. 0. 0. ]
[19.65843727 59.05781015 24.7429641 0. 0. 0. ]
[24.77393034 24.7429641 73.98434593 0. 0. 0. ]
[ 0. 0. 0. 19.16801771 0. 0. ]
[ 0. 0. 0. 0. 19.17517838 0. ]
[ 0. 0. 0. 0. 0. 8.02623697]]
|
[[59.03797398 19.65843727 24.77393034 0. 0. 0. ]
[19.65843727 59.05781015 24.7429641 0. 0. 0. ]
[24.77393034 24.7429641 73.98434593 0. 0. 0. ]
[ 0. 0. 0. 19.16801771 0. 0. ]
[ 0. 0. 0. 0. 19.17517838 0. ]
[ 0. 0. 0. 0. 0. 8.02623697]]
|
mp-13447
|
Zn13Rh
| 28
| 12
| 420.836224
|
Full Formula (Zn26 Rh2)
Reduced Formula: Zn13Rh
abc : 10.946808 7.488164 5.240134
angles: 90.000000 78.445164 90.000000
Sites (28)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0 0 0
1 Zn 0.92031 0.69361 0.325913
2 Zn 0.07969 0.69361 0.674087
3 Zn 0.07969 0.30639 0.674087
4 Zn 0.92031 0.30639 0.325913
5 Zn 0.179803 0.182034 0.198654
6 Zn 0.820197 0.182034 0.801346
7 Zn 0.820197 0.817966 0.801346
8 Zn 0.179803 0.817966 0.198654
9 Zn 0.776715 0 0.366632
10 Zn 0.223285 0 0.633368
11 Zn 0.612818 0 0.067738
12 Zn 0.387182 0 0.932262
13 Zn 0.5 0.5 0
14 Zn 0.42031 0.19361 0.325913
15 Zn 0.57969 0.19361 0.674087
16 Zn 0.57969 0.80639 0.674087
17 Zn 0.42031 0.80639 0.325913
18 Zn 0.679803 0.682034 0.198654
19 Zn 0.320197 0.682034 0.801346
20 Zn 0.320197 0.317966 0.801346
21 Zn 0.679803 0.317966 0.198654
22 Zn 0.276715 0.5 0.366632
23 Zn 0.723285 0.5 0.633368
24 Zn 0.112818 0.5 0.067738
25 Zn 0.887182 0.5 0.932262
26 Rh 0 0 0.5
27 Rh 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Zn13Rh
_symmetry_space_group_name_H-M C2/m
_cell_length_a 10.9468077824
_cell_length_b 7.48816442
_cell_length_c 5.24013308915
_cell_angle_alpha 90.0
_cell_angle_beta 78.4451637292
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 12
_chemical_formula_structural Zn13Rh
_chemical_formula_sum 'Zn26 Rh2'
_cell_volume 420.836224421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zn Zn1 1 0.000000 0.000000 0.000000 0 . 1
Zn Zn2 1 0.920310 0.693610 0.325913 0 . 1
Zn Zn3 1 0.079690 0.693610 0.674087 0 . 1
Zn Zn4 1 0.079690 0.306390 0.674087 0 . 1
Zn Zn5 1 0.920310 0.306390 0.325913 0 . 1
Zn Zn6 1 0.179803 0.182034 0.198654 0 . 1
Zn Zn7 1 0.820197 0.182034 0.801346 0 . 1
Zn Zn8 1 0.820197 0.817966 0.801346 0 . 1
Zn Zn9 1 0.179803 0.817966 0.198654 0 . 1
Zn Zn10 1 0.776715 0.000000 0.366632 0 . 1
Zn Zn11 1 0.223285 0.000000 0.633368 0 . 1
Zn Zn12 1 0.612818 0.000000 0.067738 0 . 1
Zn Zn13 1 0.387182 0.000000 0.932262 0 . 1
Zn Zn14 1 0.500000 0.500000 0.000000 0 . 1
Zn Zn15 1 0.420310 0.193610 0.325913 0 . 1
Zn Zn16 1 0.579690 0.193610 0.674087 0 . 1
Zn Zn17 1 0.579690 0.806390 0.674087 0 . 1
Zn Zn18 1 0.420310 0.806390 0.325913 0 . 1
Zn Zn19 1 0.679803 0.682034 0.198654 0 . 1
Zn Zn20 1 0.320197 0.682034 0.801346 0 . 1
Zn Zn21 1 0.320197 0.317966 0.801346 0 . 1
Zn Zn22 1 0.679803 0.317966 0.198654 0 . 1
Zn Zn23 1 0.276715 0.500000 0.366632 0 . 1
Zn Zn24 1 0.723285 0.500000 0.633368 0 . 1
Zn Zn25 1 0.112818 0.500000 0.067738 0 . 1
Zn Zn26 1 0.887182 0.500000 0.932262 0 . 1
Rh Rh27 1 0.000000 0.000000 0.500000 0 . 1
Rh Rh28 1 0.500000 0.500000 0.500000 0 . 1
|
Zn26 Rh2
1.0
10.717532 0.000000 2.228701
0.000000 7.488164 0.000000
-0.017592 0.000000 5.240104
Zn Rh
26 2
direct
0.000000 0.000000 0.000000 Zn
0.920310 0.693610 0.325913 Zn
0.079690 0.693610 0.674087 Zn
0.079690 0.306390 0.674087 Zn
0.920310 0.306390 0.325913 Zn
0.179803 0.182034 0.198654 Zn
0.820197 0.182034 0.801346 Zn
0.820197 0.817966 0.801346 Zn
0.179803 0.817966 0.198654 Zn
0.776715 0.000000 0.366632 Zn
0.223285 0.000000 0.633368 Zn
0.612818 0.000000 0.067738 Zn
0.387182 0.000000 0.932262 Zn
0.500000 0.500000 0.000000 Zn
0.420310 0.193610 0.325913 Zn
0.579690 0.193610 0.674087 Zn
0.579690 0.806390 0.674087 Zn
0.420310 0.806390 0.325913 Zn
0.679803 0.682034 0.198654 Zn
0.320197 0.682034 0.801346 Zn
0.320197 0.317966 0.801346 Zn
0.679803 0.317966 0.198654 Zn
0.276715 0.500000 0.366632 Zn
0.723285 0.500000 0.633368 Zn
0.112818 0.500000 0.067738 Zn
0.887182 0.500000 0.932262 Zn
0.000000 0.000000 0.500000 Rh
0.500000 0.500000 0.500000 Rh
| 0.400473
| 38.136306
| 39.626016
| 41.115726
| 87.636423
| 88.067842
| 88.499261
| 0.304367
|
[[ 9.82833886e-03 -3.30812882e-03 -3.34308868e-03 3.33114227e-08
-1.52978901e-03 -1.86423704e-06]
[-3.30812882e-03 1.21209414e-02 -5.19844375e-03 5.18022046e-08
-2.42211477e-03 -2.89905326e-06]
[-3.34308868e-03 -5.19844375e-03 1.31608229e-02 -1.31118159e-07
5.31172652e-03 7.33788319e-06]
[ 3.33114227e-08 5.18022046e-08 -1.31118159e-07 2.26848736e-02
-5.37576457e-08 -2.55721880e-04]
[-1.52978901e-03 -2.42211477e-03 5.31172652e-03 -5.37576457e-08
2.72384150e-02 3.00848736e-06]
[-1.86423704e-06 -2.89905326e-06 7.33788319e-06 -2.55721880e-04
3.00848736e-06 1.85723544e-02]]
|
[[ 1.46054296e+02 6.72109966e+01 6.28740985e+01 1.13429874e-09
1.91842986e+00 -3.37875188e-07]
[ 6.72109966e+01 1.30298982e+02 6.76659654e+01 0.00000000e+00
2.16586132e+00 0.00000000e+00]
[ 6.28740985e+01 6.76659654e+01 1.24637954e+02 1.00643365e-04
-1.47572389e+01 -2.99787832e-02]
[ 1.13429874e-09 0.00000000e+00 1.00643365e-04 4.40890813e+01
3.37875188e-07 6.07060463e-01]
[ 1.91842986e+00 2.16586132e+00 -1.47572389e+01 3.37875188e-07
3.98909840e+01 -1.00643365e-04]
[-3.37875188e-07 0.00000000e+00 -2.99787832e-02 6.07060463e-01
-1.00643365e-04 5.38518402e+01]]
|
[[ 1.46028461e+02 6.71964596e+01 6.29858955e+01 0.00000000e+00
1.92923161e+00 0.00000000e+00]
[ 6.71964596e+01 1.30298982e+02 6.76805024e+01 0.00000000e+00
2.16428512e+00 0.00000000e+00]
[ 6.29858955e+01 6.76805024e+01 1.24440196e+02 0.00000000e+00
-1.46958541e+01 -2.99792900e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.40932673e+01
0.00000000e+00 6.39821487e-01]
[ 1.92923161e+00 2.16428512e+00 -1.46958541e+01 0.00000000e+00
4.00027810e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -2.99792900e-02 6.39821487e-01
0.00000000e+00 5.38476542e+01]]
|
mp-13450
|
HfSb
| 24
| 63
| 555.45939
|
Full Formula (Hf12 Sb12)
Reduced Formula: HfSb
abc : 3.774429 10.464881 14.062635
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- --- -------- --------
0 Hf 0.5 0.111866 0.25
1 Hf 0.5 0.888134 0.75
2 Hf 0 0.071569 0.608503
3 Hf 0 0.928431 0.391497
4 Hf 0 0.928431 0.108503
5 Hf 0 0.071569 0.891497
6 Hf 0 0.611866 0.25
7 Hf 0 0.388134 0.75
8 Hf 0.5 0.571569 0.608503
9 Hf 0.5 0.428431 0.391497
10 Hf 0.5 0.428431 0.108503
11 Hf 0.5 0.571569 0.891497
12 Sb 0.5 0.824692 0.25
13 Sb 0.5 0.175308 0.75
14 Sb 0.5 0.857807 0.549463
15 Sb 0.5 0.142193 0.450537
16 Sb 0.5 0.142193 0.049463
17 Sb 0.5 0.857807 0.950537
18 Sb 0 0.324692 0.25
19 Sb 0 0.675308 0.75
20 Sb 0 0.357807 0.549463
21 Sb 0 0.642193 0.450537
22 Sb 0 0.642193 0.049463
23 Sb 0 0.357807 0.950537
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_HfSb
_symmetry_space_group_name_H-M Ccmm
_cell_length_a 3.77442926
_cell_length_b 10.46488128
_cell_length_c 14.0626354
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 63
_chemical_formula_structural HfSb
_chemical_formula_sum 'Hf12 Sb12'
_cell_volume 555.459390269
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.500000 0.111866 0.250000 0 . 1
Hf Hf2 1 0.500000 0.888134 0.750000 0 . 1
Hf Hf3 1 0.000000 0.071569 0.608503 0 . 1
Hf Hf4 1 0.000000 0.928431 0.391497 0 . 1
Hf Hf5 1 0.000000 0.928431 0.108503 0 . 1
Hf Hf6 1 0.000000 0.071569 0.891497 0 . 1
Hf Hf7 1 0.000000 0.611866 0.250000 0 . 1
Hf Hf8 1 0.000000 0.388134 0.750000 0 . 1
Hf Hf9 1 0.500000 0.571569 0.608503 0 . 1
Hf Hf10 1 0.500000 0.428431 0.391497 0 . 1
Hf Hf11 1 0.500000 0.428431 0.108503 0 . 1
Hf Hf12 1 0.500000 0.571569 0.891497 0 . 1
Sb Sb13 1 0.500000 0.824692 0.250000 0 . 1
Sb Sb14 1 0.500000 0.175308 0.750000 0 . 1
Sb Sb15 1 0.500000 0.857807 0.549463 0 . 1
Sb Sb16 1 0.500000 0.142193 0.450537 0 . 1
Sb Sb17 1 0.500000 0.142193 0.049463 0 . 1
Sb Sb18 1 0.500000 0.857807 0.950537 0 . 1
Sb Sb19 1 0.000000 0.324692 0.250000 0 . 1
Sb Sb20 1 0.000000 0.675308 0.750000 0 . 1
Sb Sb21 1 0.000000 0.357807 0.549463 0 . 1
Sb Sb22 1 0.000000 0.642193 0.450537 0 . 1
Sb Sb23 1 0.000000 0.642193 0.049463 0 . 1
Sb Sb24 1 0.000000 0.357807 0.950537 0 . 1
|
Hf12 Sb12
1.0
3.774429 0.000000 0.000000
0.000000 10.464881 0.000000
0.000000 0.000000 14.062635
Hf Sb
12 12
direct
0.500000 0.111866 0.250000 Hf
0.500000 0.888134 0.750000 Hf
0.000000 0.071569 0.608503 Hf
0.000000 0.928431 0.391497 Hf
0.000000 0.928431 0.108503 Hf
0.000000 0.071569 0.891497 Hf
0.000000 0.611866 0.250000 Hf
0.000000 0.388134 0.750000 Hf
0.500000 0.571569 0.608503 Hf
0.500000 0.428431 0.391497 Hf
0.500000 0.428431 0.108503 Hf
0.500000 0.571569 0.891497 Hf
0.500000 0.824692 0.250000 Sb
0.500000 0.175308 0.750000 Sb
0.500000 0.857807 0.549463 Sb
0.500000 0.142193 0.450537 Sb
0.500000 0.142193 0.049463 Sb
0.500000 0.857807 0.950537 Sb
0.000000 0.324692 0.250000 Sb
0.000000 0.675308 0.750000 Sb
0.000000 0.357807 0.549463 Sb
0.000000 0.642193 0.450537 Sb
0.000000 0.642193 0.049463 Sb
0.000000 0.357807 0.950537 Sb
| 0.723424
| 56.788433
| 60.812571
| 64.836709
| 100.268971
| 101.011188
| 101.753405
| 0.249293
|
[[ 5.47250384e-03 -8.31894789e-05 -2.29246301e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-8.31894789e-05 6.28439472e-03 -3.69820052e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.29246301e-03 -3.69820052e-03 1.03639825e-02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.24953287e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.25721133e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.53856791e-02]]
|
[[208.25385703 37.80268743 59.55395827 0. 0.
0. ]
[ 37.80268743 208.28169275 82.68334366 0. 0.
0. ]
[ 59.55395827 82.68334366 139.16511633 0. 0.
0. ]
[ 0. 0. 0. 80.02990771 0.
0. ]
[ 0. 0. 0. 0. 79.54112243
0. ]
[ 0. 0. 0. 0. 0.
39.39228871]]
|
[[139.16511633 59.55395827 82.68334366 0. 0.
0. ]
[ 59.55395827 208.25385703 37.80268743 0. 0.
0. ]
[ 82.68334366 37.80268743 208.28169275 0. 0.
0. ]
[ 0. 0. 0. 39.39228871 0.
0. ]
[ 0. 0. 0. 0. 80.02990771
0. ]
[ 0. 0. 0. 0. 0.
79.54112243]]
|
mp-13452
|
BePd2
| 6
| 139
| 76.435077
|
Full Formula (Be2 Pd4)
Reduced Formula: BePd2
abc : 2.784433 2.784433 9.858687
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Be 0 0 0
1 Be 0.5 0.5 0.5
2 Pd 0.5 0.5 0.856734
3 Pd 0.5 0.5 0.143266
4 Pd 0 0 0.356734
5 Pd 0 0 0.643266
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BePd2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 2.78443324
_cell_length_b 2.78443324
_cell_length_c 9.85868727
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural BePd2
_chemical_formula_sum 'Be2 Pd4'
_cell_volume 76.4350774091
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Be Be1 1 0.000000 0.000000 0.000000 0 . 1
Be Be2 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd3 1 0.500000 0.500000 0.856734 0 . 1
Pd Pd4 1 0.500000 0.500000 0.143266 0 . 1
Pd Pd5 1 0.000000 0.000000 0.356734 0 . 1
Pd Pd6 1 0.000000 0.000000 0.643266 0 . 1
|
Be2 Pd4
1.0
2.784433 0.000000 0.000000
0.000000 2.784433 0.000000
0.000000 0.000000 9.858687
Be Pd
2 4
direct
0.000000 0.000000 0.000000 Be
0.500000 0.500000 0.500000 Be
0.500000 0.500000 0.856734 Pd
0.500000 0.500000 0.143266 Pd
0.000000 0.000000 0.356734 Pd
0.000000 0.000000 0.643266 Pd
| 0.599347
| 62.472779
| 66.212461
| 69.952143
| 166.293862
| 166.355185
| 166.416507
| 0.324301
|
[[ 3.98003232e-03 -5.83609658e-04 -1.46060959e-03 0.00000000e+00
-3.39963530e-06 0.00000000e+00]
[-5.83609658e-04 3.97950321e-03 -1.46084237e-03 0.00000000e+00
4.98503488e-07 0.00000000e+00]
[-1.46060959e-03 -1.46084237e-03 5.06403876e-03 0.00000000e+00
1.24761297e-06 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.61625346e-02
0.00000000e+00 0.00000000e+00]
[-3.39963530e-06 4.98503488e-07 1.24761297e-06 0.00000000e+00
1.61675947e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.56665469e-02]]
|
[[3.05352064e+02 8.62445426e+01 1.12951302e+02 0.00000000e+00
5.28324067e-02 0.00000000e+00]
[8.62445426e+01 3.05408951e+02 1.12977797e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.12951302e+02 1.12977797e+02 2.62640270e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 6.18714838e+01
0.00000000e+00 0.00000000e+00]
[5.28324067e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.18521305e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.89612208e+01]]
|
[[3.05352064e+02 8.62445426e+01 1.12951302e+02 0.00000000e+00
5.28324067e-02 0.00000000e+00]
[8.62445426e+01 3.05408951e+02 1.12977797e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.12951302e+02 1.12977797e+02 2.62640270e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 6.18714838e+01
0.00000000e+00 0.00000000e+00]
[5.28324067e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.18521305e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.89612208e+01]]
|
mp-13453
|
BePd3
| 16
| 63
| 215.629531
|
Full Formula (Be4 Pd12)
Reduced Formula: BePd3
abc : 2.900008 9.674665 7.685516
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Be 0.5 0.246044 0.75
1 Be 0.5 0.753956 0.25
2 Be 0 0.746044 0.75
3 Be 0 0.253956 0.25
4 Pd 0.5 0.93176 0.75
5 Pd 0.5 0.06824 0.25
6 Pd 0 0.136434 0.938569
7 Pd 0 0.863566 0.061431
8 Pd 0 0.863566 0.438569
9 Pd 0 0.136434 0.561431
10 Pd 0 0.43176 0.75
11 Pd 0 0.56824 0.25
12 Pd 0.5 0.636434 0.938569
13 Pd 0.5 0.363566 0.061431
14 Pd 0.5 0.363566 0.438569
15 Pd 0.5 0.636434 0.561431
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BePd3
_symmetry_space_group_name_H-M Ccmm
_cell_length_a 2.90000834
_cell_length_b 9.67466537
_cell_length_c 7.68551614
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 63
_chemical_formula_structural BePd3
_chemical_formula_sum 'Be4 Pd12'
_cell_volume 215.629530985
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Be Be1 1 0.500000 0.246044 0.750000 0 . 1
Be Be2 1 0.500000 0.753956 0.250000 0 . 1
Be Be3 1 0.000000 0.746044 0.750000 0 . 1
Be Be4 1 0.000000 0.253956 0.250000 0 . 1
Pd Pd5 1 0.500000 0.931760 0.750000 0 . 1
Pd Pd6 1 0.500000 0.068240 0.250000 0 . 1
Pd Pd7 1 0.000000 0.136434 0.938569 0 . 1
Pd Pd8 1 0.000000 0.863566 0.061431 0 . 1
Pd Pd9 1 0.000000 0.863566 0.438569 0 . 1
Pd Pd10 1 0.000000 0.136434 0.561431 0 . 1
Pd Pd11 1 0.000000 0.431760 0.750000 0 . 1
Pd Pd12 1 0.000000 0.568240 0.250000 0 . 1
Pd Pd13 1 0.500000 0.636434 0.938569 0 . 1
Pd Pd14 1 0.500000 0.363566 0.061431 0 . 1
Pd Pd15 1 0.500000 0.363566 0.438569 0 . 1
Pd Pd16 1 0.500000 0.636434 0.561431 0 . 1
|
Be4 Pd12
1.0
2.900008 0.000000 0.000000
0.000000 9.674665 0.000000
0.000000 0.000000 7.685516
Be Pd
4 12
direct
0.500000 0.246044 0.750000 Be
0.500000 0.753956 0.250000 Be
0.000000 0.746044 0.750000 Be
0.000000 0.253956 0.250000 Be
0.500000 0.931760 0.750000 Pd
0.500000 0.068240 0.250000 Pd
0.000000 0.136434 0.938569 Pd
0.000000 0.863566 0.061431 Pd
0.000000 0.863566 0.438569 Pd
0.000000 0.136434 0.561431 Pd
0.000000 0.431760 0.750000 Pd
0.000000 0.568240 0.250000 Pd
0.500000 0.636434 0.938569 Pd
0.500000 0.363566 0.061431 Pd
0.500000 0.363566 0.438569 Pd
0.500000 0.636434 0.561431 Pd
| 1.375665
| 32.762718
| 37.268048
| 41.773378
| 161.709118
| 161.751651
| 161.794183
| 0.393015
|
[[ 1.03677307e-02 -7.56103732e-03 -5.70216163e-04 0.00000000e+00
1.63758009e-05 -1.06712972e-05]
[-7.56103732e-03 1.81102375e-02 -8.66001822e-03 0.00000000e+00
-2.61925225e-05 2.55599487e-05]
[-5.70216163e-04 -8.66001822e-03 1.12885183e-02 0.00000000e+00
1.26798495e-05 -1.22223478e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.73483391e-02
0.00000000e+00 0.00000000e+00]
[ 1.63758009e-05 -2.61925225e-05 1.26798495e-05 0.00000000e+00
1.52051071e-02 -3.69669106e-08]
[-1.06712972e-05 2.55599487e-05 -1.22223478e-05 0.00000000e+00
-3.69669106e-08 4.46486983e-02]]
|
[[ 2.10099164e+02 1.46552680e+02 1.23041107e+02 0.00000000e+00
-7.64282967e-02 0.00000000e+00]
[ 1.46552680e+02 1.89435810e+02 1.52728933e+02 0.00000000e+00
4.11245467e-02 -3.16102100e-02]
[ 1.23041107e+02 1.52728933e+02 2.11967229e+02 0.00000000e+00
-4.61853517e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.76424056e+01
0.00000000e+00 0.00000000e+00]
[-7.64282967e-02 4.11245467e-02 -4.61853517e-02 0.00000000e+00
6.57675678e+01 0.00000000e+00]
[ 0.00000000e+00 -3.16102100e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.23970876e+01]]
|
[[ 2.11967229e+02 1.52728933e+02 1.23041107e+02 0.00000000e+00
-4.61853517e-02 0.00000000e+00]
[ 1.52728933e+02 1.89435810e+02 1.46552680e+02 -3.16102100e-02
4.11245467e-02 0.00000000e+00]
[ 1.23041107e+02 1.46552680e+02 2.10099164e+02 0.00000000e+00
-7.64282967e-02 0.00000000e+00]
[ 0.00000000e+00 -3.16102100e-02 0.00000000e+00 2.23970876e+01
0.00000000e+00 0.00000000e+00]
[-4.61853517e-02 4.11245467e-02 -7.64282967e-02 0.00000000e+00
6.57675678e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.76424056e+01]]
|
mp-1346
|
B6O
| 42
| 166
| 310.289645
|
Full Formula (B36 O6)
Reduced Formula: B6O
abc : 5.393465 5.393466 12.316883
angles: 90.000000 90.000000 119.999998
Sites (42)
# SP a b c
--- ---- -------- -------- --------
0 B 0.158377 0.841623 0.640459
1 B 0.825044 0.174956 0.973792
2 B 0.491711 0.508289 0.307125
3 B 0.158377 0.316756 0.640459
4 B 0.825044 0.650089 0.973792
5 B 0.491711 0.983423 0.307125
6 B 0.683244 0.841623 0.640459
7 B 0.349911 0.174956 0.973792
8 B 0.016577 0.508289 0.307125
9 B 0.316756 0.158377 0.359541
10 B 0.983423 0.491711 0.692875
11 B 0.650089 0.825044 0.026208
12 B 0.841623 0.158377 0.359541
13 B 0.508289 0.491711 0.692875
14 B 0.174956 0.825044 0.026208
15 B 0.841623 0.683244 0.359541
16 B 0.508289 0.016577 0.692875
17 B 0.174956 0.349911 0.026208
18 B 0.1103 0.8897 0.88738
19 B 0.776966 0.223034 0.220714
20 B 0.443633 0.556367 0.554047
21 B 0.1103 0.2206 0.88738
22 B 0.776966 0.553933 0.220714
23 B 0.443633 0.887266 0.554047
24 B 0.7794 0.8897 0.88738
25 B 0.446067 0.223034 0.220714
26 B 0.112734 0.556367 0.554047
27 B 0.2206 0.1103 0.11262
28 B 0.887266 0.443633 0.445953
29 B 0.553933 0.776966 0.779286
30 B 0.8897 0.1103 0.11262
31 B 0.556367 0.443633 0.445953
32 B 0.223034 0.776966 0.779286
33 B 0.8897 0.7794 0.11262
34 B 0.556367 0.112734 0.445953
35 B 0.223034 0.446067 0.779286
36 O 0 0 0.377707
37 O 0.666667 0.333333 0.711041
38 O 0.333333 0.666667 0.044374
39 O 0 0 0.622293
40 O 0.666667 0.333333 0.955626
41 O 0.333333 0.666667 0.288959
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_B6O
_symmetry_space_group_name_H-M R-3m
_cell_length_a 5.3934655
_cell_length_b 5.39346583997
_cell_length_c 12.31688265
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997915
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural B6O
_chemical_formula_sum 'B36 O6'
_cell_volume 310.289644607
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
B B1 1 0.158377 0.841623 0.640459 0 . 1
B B2 1 0.825044 0.174956 0.973792 0 . 1
B B3 1 0.491711 0.508289 0.307125 0 . 1
B B4 1 0.158377 0.316756 0.640459 0 . 1
B B5 1 0.825044 0.650089 0.973792 0 . 1
B B6 1 0.491711 0.983423 0.307125 0 . 1
B B7 1 0.683244 0.841623 0.640459 0 . 1
B B8 1 0.349911 0.174956 0.973792 0 . 1
B B9 1 0.016577 0.508289 0.307125 0 . 1
B B10 1 0.316756 0.158377 0.359541 0 . 1
B B11 1 0.983423 0.491711 0.692875 0 . 1
B B12 1 0.650089 0.825044 0.026208 0 . 1
B B13 1 0.841623 0.158377 0.359541 0 . 1
B B14 1 0.508289 0.491711 0.692875 0 . 1
B B15 1 0.174956 0.825044 0.026208 0 . 1
B B16 1 0.841623 0.683244 0.359541 0 . 1
B B17 1 0.508289 0.016577 0.692875 0 . 1
B B18 1 0.174956 0.349911 0.026208 0 . 1
B B19 1 0.110300 0.889700 0.887380 0 . 1
B B20 1 0.776966 0.223034 0.220714 0 . 1
B B21 1 0.443633 0.556367 0.554047 0 . 1
B B22 1 0.110300 0.220600 0.887380 0 . 1
B B23 1 0.776966 0.553933 0.220714 0 . 1
B B24 1 0.443633 0.887266 0.554047 0 . 1
B B25 1 0.779400 0.889700 0.887380 0 . 1
B B26 1 0.446067 0.223034 0.220714 0 . 1
B B27 1 0.112734 0.556367 0.554047 0 . 1
B B28 1 0.220600 0.110300 0.112620 0 . 1
B B29 1 0.887266 0.443633 0.445953 0 . 1
B B30 1 0.553933 0.776966 0.779286 0 . 1
B B31 1 0.889700 0.110300 0.112620 0 . 1
B B32 1 0.556367 0.443633 0.445953 0 . 1
B B33 1 0.223034 0.776966 0.779286 0 . 1
B B34 1 0.889700 0.779400 0.112620 0 . 1
B B35 1 0.556367 0.112734 0.445953 0 . 1
B B36 1 0.223034 0.446067 0.779286 0 . 1
O O37 1 0.000000 0.000000 0.377707 0 . 1
O O38 1 0.666667 0.333333 0.711041 0 . 1
O O39 1 0.333333 0.666667 0.044374 0 . 1
O O40 1 0.000000 0.000000 0.622293 0 . 1
O O41 1 0.666667 0.333333 0.955626 0 . 1
O O42 1 0.333333 0.666667 0.288959 0 . 1
|
B36 O6
1.0
5.393465 0.000000 0.000000
-2.696733 4.670879 0.000000
0.000000 0.000000 12.316883
B O
36 6
direct
0.158377 0.841623 0.640459 B
0.825044 0.174956 0.973792 B
0.491711 0.508289 0.307125 B
0.158377 0.316756 0.640459 B
0.825044 0.650089 0.973792 B
0.491711 0.983423 0.307125 B
0.683244 0.841623 0.640459 B
0.349911 0.174956 0.973792 B
0.016577 0.508289 0.307125 B
0.316756 0.158377 0.359541 B
0.983423 0.491711 0.692875 B
0.650089 0.825044 0.026208 B
0.841623 0.158377 0.359541 B
0.508289 0.491711 0.692875 B
0.174956 0.825044 0.026208 B
0.841623 0.683244 0.359541 B
0.508289 0.016577 0.692875 B
0.174956 0.349911 0.026208 B
0.110300 0.889700 0.887380 B
0.776966 0.223034 0.220714 B
0.443633 0.556367 0.554047 B
0.110300 0.220600 0.887380 B
0.776966 0.553933 0.220714 B
0.443633 0.887266 0.554047 B
0.779400 0.889700 0.887380 B
0.446067 0.223034 0.220714 B
0.112734 0.556367 0.554047 B
0.220600 0.110300 0.112620 B
0.887266 0.443633 0.445953 B
0.553933 0.776966 0.779286 B
0.889700 0.110300 0.112620 B
0.556367 0.443633 0.445953 B
0.223034 0.776966 0.779286 B
0.889700 0.779400 0.112620 B
0.556367 0.112734 0.445953 B
0.223034 0.446067 0.779286 B
0.000000 0.000000 0.377707 O
0.666667 0.333333 0.711041 O
0.333333 0.666667 0.044374 O
0.000000 0.000000 0.622293 O
0.666667 0.333333 0.955626 O
0.333333 0.666667 0.288959 O
| 0.196
| 204.202
| 207.607
| 211.012
| 223.679
| 226.906
| 230.134
| 0.149
|
[[ 1.81193901e-03 -3.80953419e-04 -1.53519398e-04 -2.76516208e-04
-9.34644574e-10 1.24804960e-09]
[-3.80953419e-04 1.81282194e-03 -1.54236926e-04 2.77994850e-04
1.24909331e-09 -3.71287019e-09]
[-1.53519398e-04 -1.54236926e-04 2.22334768e-03 -1.45313889e-07
5.70632621e-10 -4.53611069e-09]
[-2.76516208e-04 2.77994850e-04 -1.45313889e-07 5.69154690e-03
1.62783707e-08 -2.17992393e-09]
[-9.34644574e-10 1.24909331e-09 5.70632621e-10 1.62783707e-08
5.69324591e-03 -5.51972652e-04]
[ 1.24804960e-09 -3.71287019e-09 -4.53611069e-09 -2.17992393e-09
-5.51972652e-04 4.38463797e-03]]
|
[[ 5.85489e+02 1.23772e+02 4.90150e+01 2.24010e+01 0.00000e+00
0.00000e+00]
[ 1.23772e+02 5.85279e+02 4.91465e+01 -2.25725e+01 0.00000e+00
5.00000e-04]
[ 4.90150e+01 4.91465e+01 4.56566e+02 -7.50000e-03 0.00000e+00
5.00000e-04]
[ 2.24010e+01 -2.25725e+01 -7.50000e-03 1.77890e+02 -5.00000e-04
0.00000e+00]
[ 0.00000e+00 0.00000e+00 0.00000e+00 -5.00000e-04 1.77817e+02
2.23850e+01]
[ 0.00000e+00 5.00000e-04 5.00000e-04 0.00000e+00 2.23850e+01
2.30887e+02]]
|
[[ 5.85489e+02 1.23772e+02 4.90150e+01 2.24010e+01 0.00000e+00
0.00000e+00]
[ 1.23772e+02 5.85279e+02 4.91465e+01 -2.25725e+01 0.00000e+00
5.00000e-04]
[ 4.90150e+01 4.91465e+01 4.56566e+02 -7.50000e-03 0.00000e+00
5.00000e-04]
[ 2.24010e+01 -2.25725e+01 -7.50000e-03 1.77890e+02 -5.00000e-04
0.00000e+00]
[ 0.00000e+00 0.00000e+00 0.00000e+00 -5.00000e-04 1.77817e+02
2.23850e+01]
[ 0.00000e+00 5.00000e-04 5.00000e-04 0.00000e+00 2.23850e+01
2.30887e+02]]
|
mp-13472
|
HfSiRh
| 12
| 62
| 191.003271
|
Full Formula (Hf4 Si4 Rh4)
Reduced Formula: HfSiRh
abc : 3.925016 6.521659 7.461760
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Hf 0.25 0.520396 0.815322
1 Hf 0.75 0.479604 0.184678
2 Hf 0.25 0.020396 0.684678
3 Hf 0.75 0.979604 0.315322
4 Si 0.25 0.773147 0.117355
5 Si 0.75 0.226853 0.882645
6 Si 0.25 0.273147 0.382645
7 Si 0.75 0.726853 0.617355
8 Rh 0.75 0.849973 0.934025
9 Rh 0.25 0.150027 0.065975
10 Rh 0.75 0.349973 0.565975
11 Rh 0.25 0.650027 0.434025
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_HfSiRh
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 3.92501578
_cell_length_b 6.52165936
_cell_length_c 7.46176019
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 62
_chemical_formula_structural HfSiRh
_chemical_formula_sum 'Hf4 Si4 Rh4'
_cell_volume 191.00327128
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.250000 0.520396 0.815322 0 . 1
Hf Hf2 1 0.750000 0.479604 0.184678 0 . 1
Hf Hf3 1 0.250000 0.020396 0.684678 0 . 1
Hf Hf4 1 0.750000 0.979604 0.315322 0 . 1
Si Si5 1 0.250000 0.773147 0.117355 0 . 1
Si Si6 1 0.750000 0.226853 0.882645 0 . 1
Si Si7 1 0.250000 0.273147 0.382645 0 . 1
Si Si8 1 0.750000 0.726853 0.617355 0 . 1
Rh Rh9 1 0.750000 0.849973 0.934025 0 . 1
Rh Rh10 1 0.250000 0.150027 0.065975 0 . 1
Rh Rh11 1 0.750000 0.349973 0.565975 0 . 1
Rh Rh12 1 0.250000 0.650027 0.434025 0 . 1
|
Hf4 Si4 Rh4
1.0
3.925016 0.000000 0.000000
0.000000 6.521659 0.000000
0.000000 0.000000 7.461760
Hf Si Rh
4 4 4
direct
0.250000 0.520396 0.815322 Hf
0.750000 0.479604 0.184678 Hf
0.250000 0.020396 0.684678 Hf
0.750000 0.979604 0.315322 Hf
0.250000 0.773147 0.117355 Si
0.750000 0.226853 0.882645 Si
0.250000 0.273147 0.382645 Si
0.750000 0.726853 0.617355 Si
0.750000 0.849973 0.934025 Rh
0.250000 0.150027 0.065975 Rh
0.750000 0.349973 0.565975 Rh
0.250000 0.650027 0.434025 Rh
| 0.19654
| 94.997795
| 96.848891
| 98.699987
| 189.507185
| 189.66671
| 189.826235
| 0.281822
|
[[ 0.00448675 -0.00077685 -0.0017985 0. 0. 0. ]
[-0.00077685 0.00439039 -0.00200625 0. 0. 0. ]
[-0.0017985 -0.00200625 0.0055629 0. 0. 0. ]
[ 0. 0. 0. 0.00930312 0. 0. ]
[ 0. 0. 0. 0. 0.00863026 0. ]
[ 0. 0. 0. 0. 0. 0.00933724]]
|
[[298.40614032 116.00468255 138.31209289 0. 0.
0. ]
[116.00468255 317.81076887 152.12215908 0. 0.
0. ]
[138.31209289 152.12215908 279.34133401 0. 0.
0. ]
[ 0. 0. 0. 107.49078713 0.
0. ]
[ 0. 0. 0. 0. 115.87132677
0. ]
[ 0. 0. 0. 0. 0.
107.09805374]]
|
[[279.34133401 138.31209289 152.12215908 0. 0.
0. ]
[138.31209289 298.40614032 116.00468255 0. 0.
0. ]
[152.12215908 116.00468255 317.81076887 0. 0.
0. ]
[ 0. 0. 0. 107.09805374 0.
0. ]
[ 0. 0. 0. 0. 107.49078713
0. ]
[ 0. 0. 0. 0. 0.
115.87132677]]
|
mp-135
|
Li
| 2
| 229
| 40.583431
|
Full Formula (Li2)
Reduced Formula: Li
abc : 3.436499 3.436499 3.436499
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Li 0 0 0
1 Li 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Li
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 3.43649926
_cell_length_b 3.43649926
_cell_length_c 3.43649926
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 229
_chemical_formula_structural Li
_chemical_formula_sum Li2
_cell_volume 40.58343136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.000000 0 . 1
Li Li2 1 0.500000 0.500000 0.500000 0 . 1
|
Li2
1.0
3.436499 0.000000 0.000000
0.000000 3.436499 0.000000
0.000000 0.000000 3.436499
Li
2
direct
0.000000 0.000000 0.000000 Li
0.500000 0.500000 0.500000 Li
| 12.177018
| 2.020181
| 4.480159
| 6.940137
| 14.012877
| 14.012877
| 14.012877
| 0.355537
|
[[ 0.3748076 -0.17550554 -0.17551528 0. 0. 0. ]
[-0.17550554 0.37482109 -0.1755248 0. 0. 0. ]
[-0.17551528 -0.1755248 0.37482549 0. 0. 0. ]
[ 0. 0. 0. 0.09123093 0. 0. ]
[ 0. 0. 0. 0. 0.09123083 0. ]
[ 0. 0. 0. 0. 0. 0.09123086]]
|
[[15.2243409 13.40709707 13.40725911 0. 0. 0. ]
[13.40709707 15.22410316 13.40719396 0. 0. 0. ]
[13.40725911 13.40719396 15.22434843 0. 0. 0. ]
[ 0. 0. 0. 10.961195 0. 0. ]
[ 0. 0. 0. 0. 10.96120628 0. ]
[ 0. 0. 0. 0. 0. 10.96120359]]
|
[[15.2243409 13.40709707 13.40725911 0. 0. 0. ]
[13.40709707 15.22410316 13.40719396 0. 0. 0. ]
[13.40725911 13.40719396 15.22434843 0. 0. 0. ]
[ 0. 0. 0. 10.961195 0. 0. ]
[ 0. 0. 0. 0. 10.96120628 0. ]
[ 0. 0. 0. 0. 0. 10.96120359]]
|
mp-13503
|
ScZn2
| 12
| 194
| 205.203615
|
Full Formula (Sc4 Zn8)
Reduced Formula: ScZn2
abc : 5.282610 5.282610 8.490970
angles: 90.000000 90.000000 120.000002
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0.333333 0.666667 0.561866
1 Sc 0.666667 0.333333 0.061866
2 Sc 0.666667 0.333333 0.438134
3 Sc 0.333333 0.666667 0.938134
4 Zn 0 0 0
5 Zn 0 0 0.5
6 Zn 0.171062 0.342122 0.25
7 Zn 0.828938 0.171062 0.75
8 Zn 0.342122 0.171062 0.75
9 Zn 0.657878 0.828938 0.25
10 Zn 0.171062 0.828938 0.25
11 Zn 0.828938 0.657878 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScZn2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.2826099
_cell_length_b 5.2826099072
_cell_length_c 8.49096975
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999955
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural ScZn2
_chemical_formula_sum 'Sc4 Zn8'
_cell_volume 205.203615324
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.333333 0.666667 0.561866 0 . 1
Sc Sc2 1 0.666667 0.333333 0.061866 0 . 1
Sc Sc3 1 0.666667 0.333333 0.438134 0 . 1
Sc Sc4 1 0.333333 0.666667 0.938134 0 . 1
Zn Zn5 1 0.000000 0.000000 0.000000 0 . 1
Zn Zn6 1 0.000000 0.000000 0.500000 0 . 1
Zn Zn7 1 0.171062 0.342122 0.250000 0 . 1
Zn Zn8 1 0.828938 0.171062 0.750000 0 . 1
Zn Zn9 1 0.342122 0.171062 0.750000 0 . 1
Zn Zn10 1 0.657878 0.828938 0.250000 0 . 1
Zn Zn11 1 0.171062 0.828938 0.250000 0 . 1
Zn Zn12 1 0.828938 0.657878 0.750000 0 . 1
|
Sc4 Zn8
1.0
5.282610 0.000000 0.000000
-2.641305 4.574874 0.000000
0.000000 0.000000 8.490970
Sc Zn
4 8
direct
0.333333 0.666667 0.561866 Sc
0.666667 0.333333 0.061866 Sc
0.666667 0.333333 0.438134 Sc
0.333333 0.666667 0.938134 Sc
0.000000 0.000000 0.000000 Zn
0.000000 0.000000 0.500000 Zn
0.171062 0.342122 0.250000 Zn
0.828938 0.171062 0.750000 Zn
0.342122 0.171062 0.750000 Zn
0.657878 0.828938 0.250000 Zn
0.171062 0.828938 0.250000 Zn
0.828938 0.657878 0.750000 Zn
| 0.006955
| 48.028576
| 48.059575
| 48.090573
| 81.385761
| 81.406129
| 81.426498
| 0.253353
|
[[ 0.00822831 -0.00235194 -0.00186388 0. 0. 0. ]
[-0.00235194 0.00816928 -0.00183737 0. 0. 0. ]
[-0.00186388 -0.00183737 0.00799596 0. 0. 0. ]
[ 0. 0. 0. 0.02138164 0. 0. ]
[ 0. 0. 0. 0. 0.02136615 0. ]
[ 0. 0. 0. 0. 0. 0.02076124]]
|
[[147.14373548 52.80637376 46.43386974 0. 0.
0. ]
[ 52.80637376 148.03192399 46.32516625 0. 0.
0. ]
[ 46.43386974 46.32516625 146.53199993 0. 0.
0. ]
[ 0. 0. 0. 46.76909766 0.
0. ]
[ 0. 0. 0. 0. 46.80299671
0. ]
[ 0. 0. 0. 0. 0.
48.16668758]]
|
[[147.14373548 52.80637376 46.43386974 0. 0.
0. ]
[ 52.80637376 148.03192399 46.32516625 0. 0.
0. ]
[ 46.43386974 46.32516625 146.53199993 0. 0.
0. ]
[ 0. 0. 0. 46.76909766 0.
0. ]
[ 0. 0. 0. 0. 46.80299671
0. ]
[ 0. 0. 0. 0. 0.
48.16668758]]
|
mp-1356
|
Sb2Pd
| 12
| 205
| 282.991842
|
Full Formula (Sb8 Pd4)
Reduced Formula: Sb2Pd
abc : 6.565351 6.565351 6.565351
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Sb 0.373142 0.373142 0.373142
1 Sb 0.126858 0.626858 0.873142
2 Sb 0.873142 0.126858 0.626858
3 Sb 0.626858 0.873142 0.126858
4 Sb 0.626858 0.626858 0.626858
5 Sb 0.873142 0.373142 0.126858
6 Sb 0.126858 0.873142 0.373142
7 Sb 0.373142 0.126858 0.873142
8 Pd 0 0 0
9 Pd 0.5 0 0.5
10 Pd 0.5 0.5 0
11 Pd 0 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sb2Pd
_symmetry_space_group_name_H-M Pa3
_cell_length_a 6.56535134
_cell_length_b 6.56535134
_cell_length_c 6.56535134
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 205
_chemical_formula_structural Sb2Pd
_chemical_formula_sum 'Sb8 Pd4'
_cell_volume 282.991842001
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sb Sb1 1 0.373142 0.373142 0.373142 0 . 1
Sb Sb2 1 0.126858 0.626858 0.873142 0 . 1
Sb Sb3 1 0.873142 0.126858 0.626858 0 . 1
Sb Sb4 1 0.626858 0.873142 0.126858 0 . 1
Sb Sb5 1 0.626858 0.626858 0.626858 0 . 1
Sb Sb6 1 0.873142 0.373142 0.126858 0 . 1
Sb Sb7 1 0.126858 0.873142 0.373142 0 . 1
Sb Sb8 1 0.373142 0.126858 0.873142 0 . 1
Pd Pd9 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd10 1 0.500000 0.000000 0.500000 0 . 1
Pd Pd11 1 0.500000 0.500000 0.000000 0 . 1
Pd Pd12 1 0.000000 0.500000 0.500000 0 . 1
|
Sb8 Pd4
1.0
6.565351 0.000000 0.000000
0.000000 6.565351 0.000000
0.000000 0.000000 6.565351
Sb Pd
8 4
direct
0.373142 0.373142 0.373142 Sb
0.126858 0.626858 0.873142 Sb
0.873142 0.126858 0.626858 Sb
0.626858 0.873142 0.126858 Sb
0.626858 0.626858 0.626858 Sb
0.873142 0.373142 0.126858 Sb
0.126858 0.873142 0.373142 Sb
0.373142 0.126858 0.873142 Sb
0.000000 0.000000 0.000000 Pd
0.500000 0.000000 0.500000 Pd
0.500000 0.500000 0.000000 Pd
0.000000 0.500000 0.500000 Pd
| 1.135071
| 25.299953
| 28.171677
| 31.043402
| 84.459624
| 84.459624
| 84.459624
| 0.349911
|
[[ 0.00813276 -0.00209306 -0.00209303 0. 0. 0. ]
[-0.00209306 0.00813283 -0.00209306 0. 0. 0. ]
[-0.00209303 -0.00209306 0.00813268 0. 0. 0. ]
[ 0. 0. 0. 0.05223149 0. 0. ]
[ 0. 0. 0. 0. 0.05226284 0. ]
[ 0. 0. 0. 0. 0. 0.05223126]]
|
[[149.65399103 51.8621611 51.86240791 0. 0.
0. ]
[ 51.8621611 149.65294721 51.86250966 0. 0.
0. ]
[ 51.86240791 51.86250966 149.65552445 0. 0.
0. ]
[ 0. 0. 0. 19.14553674 0.
0. ]
[ 0. 0. 0. 0. 19.13405451
0. ]
[ 0. 0. 0. 0. 0.
19.14562163]]
|
[[149.65399103 51.8621611 51.86240791 0. 0.
0. ]
[ 51.8621611 149.65294721 51.86250966 0. 0.
0. ]
[ 51.86240791 51.86250966 149.65552445 0. 0.
0. ]
[ 0. 0. 0. 19.14553674 0.
0. ]
[ 0. 0. 0. 0. 19.13405451
0. ]
[ 0. 0. 0. 0. 0.
19.14562163]]
|
mp-13572
|
ScSiPt2
| 16
| 63
| 259.159013
|
Full Formula (Sc4 Si4 Pt8)
Reduced Formula: ScSiPt2
abc : 3.719760 9.911556 7.029260
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Sc 0 0.950981 0.25
1 Sc 0 0.049019 0.75
2 Sc 0.5 0.450981 0.25
3 Sc 0.5 0.549019 0.75
4 Si 0 0.232237 0.25
5 Si 0 0.767763 0.75
6 Si 0.5 0.732237 0.25
7 Si 0.5 0.267763 0.75
8 Pt 0.5 0.861565 0.547937
9 Pt 0.5 0.138435 0.452063
10 Pt 0.5 0.138435 0.047937
11 Pt 0.5 0.861565 0.952063
12 Pt 0 0.361565 0.547937
13 Pt 0 0.638435 0.452063
14 Pt 0 0.638435 0.047937
15 Pt 0 0.361565 0.952063
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScSiPt2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.71975957
_cell_length_b 9.91155629
_cell_length_c 7.02925981
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 63
_chemical_formula_structural ScSiPt2
_chemical_formula_sum 'Sc4 Si4 Pt8'
_cell_volume 259.15901296
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.000000 0.950981 0.250000 0 . 1
Sc Sc2 1 0.000000 0.049019 0.750000 0 . 1
Sc Sc3 1 0.500000 0.450981 0.250000 0 . 1
Sc Sc4 1 0.500000 0.549019 0.750000 0 . 1
Si Si5 1 0.000000 0.232237 0.250000 0 . 1
Si Si6 1 0.000000 0.767763 0.750000 0 . 1
Si Si7 1 0.500000 0.732237 0.250000 0 . 1
Si Si8 1 0.500000 0.267763 0.750000 0 . 1
Pt Pt9 1 0.500000 0.861565 0.547937 0 . 1
Pt Pt10 1 0.500000 0.138435 0.452063 0 . 1
Pt Pt11 1 0.500000 0.138435 0.047937 0 . 1
Pt Pt12 1 0.500000 0.861565 0.952063 0 . 1
Pt Pt13 1 0.000000 0.361565 0.547937 0 . 1
Pt Pt14 1 0.000000 0.638435 0.452063 0 . 1
Pt Pt15 1 0.000000 0.638435 0.047937 0 . 1
Pt Pt16 1 0.000000 0.361565 0.952063 0 . 1
|
Sc4 Si4 Pt8
1.0
3.719760 0.000000 0.000000
0.000000 9.911556 0.000000
0.000000 0.000000 7.029260
Sc Si Pt
4 4 8
direct
0.000000 0.950981 0.250000 Sc
0.000000 0.049019 0.750000 Sc
0.500000 0.450981 0.250000 Sc
0.500000 0.549019 0.750000 Sc
0.000000 0.232237 0.250000 Si
0.000000 0.767763 0.750000 Si
0.500000 0.732237 0.250000 Si
0.500000 0.267763 0.750000 Si
0.500000 0.861565 0.547937 Pt
0.500000 0.138435 0.452063 Pt
0.500000 0.138435 0.047937 Pt
0.500000 0.861565 0.952063 Pt
0.000000 0.361565 0.547937 Pt
0.000000 0.638435 0.452063 Pt
0.000000 0.638435 0.047937 Pt
0.000000 0.361565 0.952063 Pt
| 0.821129
| 67.061048
| 72.447354
| 77.833661
| 171.803434
| 173.344081
| 174.884728
| 0.316583
|
[[ 3.37313768e-03 -2.34249447e-05 -1.95620868e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.34249447e-05 6.96896233e-03 -4.71414758e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-1.95620868e-03 -4.71414758e-03 8.86606783e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.13038385e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.17888714e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.69302885e-02]]
|
[[372.01870936 88.66538475 129.22616418 0. 0.
0. ]
[ 88.66538475 245.22586446 149.95135787 0. 0.
0. ]
[129.22616418 149.95135787 221.03216579 0. 0.
0. ]
[ 0. 0. 0. 88.46552403 0.
0. ]
[ 0. 0. 0. 0. 84.82576187
0. ]
[ 0. 0. 0. 0. 0.
59.06573902]]
|
[[221.03216579 149.95135787 129.22616418 0. 0.
0. ]
[149.95135787 245.22586446 88.66538475 0. 0.
0. ]
[129.22616418 88.66538475 372.01870936 0. 0.
0. ]
[ 0. 0. 0. 59.06573902 0.
0. ]
[ 0. 0. 0. 0. 84.82576187
0. ]
[ 0. 0. 0. 0. 0.
88.46552403]]
|
mp-13583
|
Sc2Si2Ru
| 20
| 12
| 346.716585
|
Full Formula (Sc8 Si8 Ru4)
Reduced Formula: Sc2Si2Ru
abc : 16.838672 4.083980 10.107961
angles: 90.000000 150.079880 90.000000
Sites (20)
# SP a b c
--- ---- -------- --- --------
0 Sc 0.074796 0 0.257411
1 Sc 0.671782 0 0.666386
2 Sc 0.925204 0 0.742589
3 Sc 0.328218 0 0.333614
4 Sc 0.574796 0.5 0.257411
5 Sc 0.171782 0.5 0.666386
6 Sc 0.425204 0.5 0.742589
7 Sc 0.828218 0.5 0.333614
8 Si 0.133667 0.5 0.145721
9 Si 0.074586 0 0.713854
10 Si 0.866333 0.5 0.854279
11 Si 0.925414 0 0.286146
12 Si 0.633667 0 0.145721
13 Si 0.574586 0.5 0.713854
14 Si 0.366333 0 0.854279
15 Si 0.425414 0.5 0.286146
16 Ru 0.140894 0.5 0.91139
17 Ru 0.859106 0.5 0.08861
18 Ru 0.640894 0 0.91139
19 Ru 0.359106 0 0.08861
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sc2Si2Ru
_symmetry_space_group_name_H-M C2/m
_cell_length_a 16.8386723254
_cell_length_b 4.08398038
_cell_length_c 10.10796104
_cell_angle_alpha 90.0
_cell_angle_beta 150.079882047
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 12
_chemical_formula_structural Sc2Si2Ru
_chemical_formula_sum 'Sc8 Si8 Ru4'
_cell_volume 346.716585111
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.074796 0.000000 0.257411 0 . 1
Sc Sc2 1 0.671782 0.000000 0.666386 0 . 1
Sc Sc3 1 0.925204 0.000000 0.742589 0 . 1
Sc Sc4 1 0.328218 0.000000 0.333614 0 . 1
Sc Sc5 1 0.574796 0.500000 0.257411 0 . 1
Sc Sc6 1 0.171782 0.500000 0.666386 0 . 1
Sc Sc7 1 0.425204 0.500000 0.742589 0 . 1
Sc Sc8 1 0.828218 0.500000 0.333614 0 . 1
Si Si9 1 0.133667 0.500000 0.145721 0 . 1
Si Si10 1 0.074586 0.000000 0.713854 0 . 1
Si Si11 1 0.866333 0.500000 0.854279 0 . 1
Si Si12 1 0.925414 0.000000 0.286146 0 . 1
Si Si13 1 0.633667 0.000000 0.145721 0 . 1
Si Si14 1 0.574586 0.500000 0.713854 0 . 1
Si Si15 1 0.366333 0.000000 0.854279 0 . 1
Si Si16 1 0.425414 0.500000 0.286146 0 . 1
Ru Ru17 1 0.140894 0.500000 0.911390 0 . 1
Ru Ru18 1 0.859106 0.500000 0.088610 0 . 1
Ru Ru19 1 0.640894 0.000000 0.911390 0 . 1
Ru Ru20 1 0.359106 0.000000 0.088610 0 . 1
|
Sc8 Si8 Ru4
1.0
8.398958 0.000000 -14.594464
0.000000 4.083980 0.000000
0.000027 0.000000 10.107961
Sc Si Ru
8 8 4
direct
0.074796 0.000000 0.257411 Sc
0.671782 0.000000 0.666386 Sc
0.925204 0.000000 0.742589 Sc
0.328218 0.000000 0.333614 Sc
0.574796 0.500000 0.257411 Sc
0.171782 0.500000 0.666386 Sc
0.425204 0.500000 0.742589 Sc
0.828218 0.500000 0.333614 Sc
0.133667 0.500000 0.145721 Si
0.074586 0.000000 0.713854 Si
0.866333 0.500000 0.854279 Si
0.925414 0.000000 0.286146 Si
0.633667 0.000000 0.145721 Si
0.574586 0.500000 0.713854 Si
0.366333 0.000000 0.854279 Si
0.425414 0.500000 0.286146 Si
0.140894 0.500000 0.911390 Ru
0.859106 0.500000 0.088610 Ru
0.640894 0.000000 0.911390 Ru
0.359106 0.000000 0.088610 Ru
| 0.183231
| 67.651333
| 68.854531
| 70.057729
| 121.842922
| 122.170543
| 122.498163
| 0.26277
|
[[ 0.0061686 -0.00211708 -0.0008856 0. -0.00073511 0. ]
[-0.00211708 0.00643134 -0.00184214 0. -0.00058798 0. ]
[-0.0008856 -0.00184214 0.005297 0. 0.00157985 0. ]
[ 0. 0. 0. 0.01434964 0. -0.00146396]
[-0.00073511 -0.00058798 0.00157985 0. 0.01672178 0. ]
[ 0. 0. 0. -0.00146396 0. 0.0125146 ]]
|
[[200.38697457 83.95936351 60.90970422 0. 6.0067836
0. ]
[ 83.95936351 207.87119394 85.4557373 0. 2.92647731
0. ]
[ 60.90970422 85.4557373 233.57568757 0. -16.38544376
0. ]
[ 0. 0. 0. 70.52987607 0.
8.25059612]
[ 6.0067836 2.92647731 -16.38544376 0. 61.71728145
0. ]
[ 0. 0. 0. 8.25059612 0.
80.87180348]]
|
[[200.38703842 83.95937906 60.90958521 0. 6.00674097
0. ]
[ 83.95937906 207.87119394 85.45572175 0. 2.92648129
0. ]
[ 60.90958521 85.45572175 233.57586173 0. -16.38531293
0. ]
[ 0. 0. 0. 70.52983222 0.
8.25056864]
[ 6.00674097 2.92648129 -16.38531293 0. 61.71716245
0. ]
[ 0. 0. 0. 8.25056864 0.
80.87184733]]
|
mp-1359
|
NbIr
| 2
| 123
| 32.436924
|
Full Formula (Nb1 Ir1)
Reduced Formula: NbIr
abc : 2.884626 2.884626 3.898169
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Nb 0.5 0.5 0.5
1 Ir 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NbIr
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.88462608
_cell_length_b 2.88462608
_cell_length_c 3.89816852
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 123
_chemical_formula_structural NbIr
_chemical_formula_sum 'Nb1 Ir1'
_cell_volume 32.4369238546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Nb Nb1 1 0.500000 0.500000 0.500000 0 . 1
Ir Ir2 1 0.000000 0.000000 0.000000 0 . 1
|
Nb1 Ir1
1.0
2.884626 0.000000 0.000000
0.000000 2.884626 0.000000
0.000000 0.000000 3.898169
Nb Ir
1 1
direct
0.500000 0.500000 0.500000 Nb
0.000000 0.000000 0.000000 Ir
| 0.822337
| 97.282096
| 105.231082
| 113.180069
| 258.027046
| 258.701876
| 259.376706
| 0.320901
|
[[ 0.00304625 -0.00052314 -0.00110836 0. 0. 0. ]
[-0.00052314 0.00304625 -0.00110836 0. 0. 0. ]
[-0.00110836 -0.00110836 0.00326276 0. 0. 0. ]
[ 0. 0. 0. 0.0075666 0. 0. ]
[ 0. 0. 0. 0. 0.0075666 0. ]
[ 0. 0. 0. 0. 0. 0.02013689]]
|
[[422.55029041 142.39031274 191.90941595 0. 0.
0. ]
[142.39031274 422.55021055 191.90955326 0. 0.
0. ]
[191.90941595 191.90955326 436.8712842 0. 0.
0. ]
[ 0. 0. 0. 132.15967168 0.
0. ]
[ 0. 0. 0. 0. 132.15973292
0. ]
[ 0. 0. 0. 0. 0.
49.66010445]]
|
[[422.55029041 142.39031274 191.90941595 0. 0.
0. ]
[142.39031274 422.55021055 191.90955326 0. 0.
0. ]
[191.90941595 191.90955326 436.8712842 0. 0.
0. ]
[ 0. 0. 0. 132.15967168 0.
0. ]
[ 0. 0. 0. 0. 132.15973292
0. ]
[ 0. 0. 0. 0. 0.
49.66010445]]
|
mp-1367
|
Mg2Si
| 12
| 225
| 257.714107
|
Full Formula (Mg8 Si4)
Reduced Formula: Mg2Si
abc : 6.363744 6.363744 6.363744
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Mg 0.75 0.25 0.25
1 Mg 0.25 0.75 0.75
2 Mg 0.75 0.75 0.75
3 Mg 0.25 0.25 0.25
4 Mg 0.25 0.25 0.75
5 Mg 0.75 0.75 0.25
6 Mg 0.25 0.75 0.25
7 Mg 0.75 0.25 0.75
8 Si 0 0 0
9 Si 0 0.5 0.5
10 Si 0.5 0 0.5
11 Si 0.5 0.5 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Mg2Si
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.36374444
_cell_length_b 6.36374444
_cell_length_c 6.36374444
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 257.714106871
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mg Mg1 1 0.750000 0.250000 0.250000 0 . 1
Mg Mg2 1 0.250000 0.750000 0.750000 0 . 1
Mg Mg3 1 0.750000 0.750000 0.750000 0 . 1
Mg Mg4 1 0.250000 0.250000 0.250000 0 . 1
Mg Mg5 1 0.250000 0.250000 0.750000 0 . 1
Mg Mg6 1 0.750000 0.750000 0.250000 0 . 1
Mg Mg7 1 0.250000 0.750000 0.250000 0 . 1
Mg Mg8 1 0.750000 0.250000 0.750000 0 . 1
Si Si9 1 0.000000 0.000000 0.000000 0 . 1
Si Si10 1 0.000000 0.500000 0.500000 0 . 1
Si Si11 1 0.500000 0.000000 0.500000 0 . 1
Si Si12 1 0.500000 0.500000 0.000000 0 . 1
|
Mg8 Si4
1.0
6.363744 0.000000 0.000000
0.000000 6.363744 0.000000
0.000000 0.000000 6.363744
Mg Si
8 4
direct
0.750000 0.250000 0.250000 Mg
0.250000 0.750000 0.750000 Mg
0.750000 0.750000 0.750000 Mg
0.250000 0.250000 0.250000 Mg
0.250000 0.250000 0.750000 Mg
0.750000 0.750000 0.250000 Mg
0.250000 0.750000 0.250000 Mg
0.750000 0.250000 0.750000 Mg
0.000000 0.000000 0.000000 Si
0.000000 0.500000 0.500000 Si
0.500000 0.000000 0.500000 Si
0.500000 0.500000 0.000000 Si
| 0.00059
| 44.56798
| 44.57055
| 44.57312
| 52.854859
| 52.855219
| 52.855579
| 0.170882
|
[[ 0.00946394 -0.00157414 -0.00159969 0. 0. 0. ]
[-0.00157414 0.00945148 -0.0015976 0. 0. 0. ]
[-0.00159969 -0.0015976 0.00954718 0. 0. 0. ]
[ 0. 0. 0. 0.02262528 0. 0. ]
[ 0. 0. 0. 0. 0.02262548 0. ]
[ 0. 0. 0. 0. 0. 0.02262535]]
|
[[113.29472517 22.72066569 22.78526133 0. 0.
0. ]
[ 22.72066569 113.43985653 22.78972792 0. 0.
0. ]
[ 22.78526133 22.78972792 112.37432014 0. 0.
0. ]
[ 0. 0. 0. 44.19834706 0.
0. ]
[ 0. 0. 0. 0. 44.19795565
0. ]
[ 0. 0. 0. 0. 0.
44.19821247]]
|
[[113.29472517 22.72066569 22.78526133 0. 0.
0. ]
[ 22.72066569 113.43985653 22.78972792 0. 0.
0. ]
[ 22.78526133 22.78972792 112.37432014 0. 0.
0. ]
[ 0. 0. 0. 44.19834706 0.
0. ]
[ 0. 0. 0. 0. 44.19795565
0. ]
[ 0. 0. 0. 0. 0.
44.19821247]]
|
mp-137
|
Ge
| 12
| 96
| 258.293617
|
Full Formula (Ge12)
Reduced Formula: Ge
abc : 6.022734 6.022734 7.120758
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0.087343 0.087343 0
1 Ge 0.412657 0.587343 0.75
2 Ge 0.587343 0.412657 0.25
3 Ge 0.912657 0.912657 0.5
4 Ge 0.170852 0.370328 0.252508
5 Ge 0.129672 0.670852 0.002508
6 Ge 0.870328 0.329148 0.502508
7 Ge 0.670852 0.129672 0.997492
8 Ge 0.329148 0.870328 0.497492
9 Ge 0.829148 0.629672 0.752508
10 Ge 0.370328 0.170852 0.747492
11 Ge 0.629672 0.829148 0.247492
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ge
_symmetry_space_group_name_H-M 'P4_32_12'
_cell_length_a 6.02273438
_cell_length_b 6.02273438
_cell_length_c 7.12075844
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 96
_chemical_formula_structural Ge
_chemical_formula_sum Ge12
_cell_volume 258.293616558
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ge Ge1 1 0.087343 0.087343 0.000000 0 . 1
Ge Ge2 1 0.412657 0.587343 0.750000 0 . 1
Ge Ge3 1 0.587343 0.412657 0.250000 0 . 1
Ge Ge4 1 0.912657 0.912657 0.500000 0 . 1
Ge Ge5 1 0.170852 0.370328 0.252508 0 . 1
Ge Ge6 1 0.129672 0.670852 0.002508 0 . 1
Ge Ge7 1 0.870328 0.329148 0.502508 0 . 1
Ge Ge8 1 0.670852 0.129672 0.997492 0 . 1
Ge Ge9 1 0.329148 0.870328 0.497492 0 . 1
Ge Ge10 1 0.829148 0.629672 0.752508 0 . 1
Ge Ge11 1 0.370328 0.170852 0.747492 0 . 1
Ge Ge12 1 0.629672 0.829148 0.247492 0 . 1
|
Ge12
1.0
6.022734 0.000000 0.000000
0.000000 6.022734 0.000000
0.000000 0.000000 7.120758
Ge
12
direct
0.087343 0.087343 0.000000 Ge
0.412657 0.587343 0.750000 Ge
0.587343 0.412657 0.250000 Ge
0.912657 0.912657 0.500000 Ge
0.170852 0.370328 0.252508 Ge
0.129672 0.670852 0.002508 Ge
0.870328 0.329148 0.502508 Ge
0.670852 0.129672 0.997492 Ge
0.329148 0.870328 0.497492 Ge
0.829148 0.629672 0.752508 Ge
0.370328 0.170852 0.747492 Ge
0.629672 0.829148 0.247492 Ge
| 0.371793
| 41.102177
| 42.392274
| 43.682371
| 51.467358
| 52.957774
| 54.448191
| 0.184057
|
[[ 7.66405508e-03 -3.67014781e-04 -2.48283384e-03 0.00000000e+00
-1.51114900e-06 0.00000000e+00]
[-3.67014781e-04 7.66405062e-03 -2.48273583e-03 0.00000000e+00
-1.51108935e-06 0.00000000e+00]
[-2.48283384e-03 -2.48273583e-03 1.47668542e-02 0.00000000e+00
8.98768033e-06 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.29407951e-02
0.00000000e+00 0.00000000e+00]
[-1.51114900e-06 -1.51108935e-06 8.98768033e-06 0.00000000e+00
2.29612658e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.85092700e-02]]
|
[[ 1.39631941e+02 1.51152205e+01 2.60184061e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.51152205e+01 1.39631392e+02 2.60174873e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 2.60184061e+01 2.60174873e+01 7.64681599e+01 0.00000000e+00
-2.65072033e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.35904682e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -2.65072033e-02 0.00000000e+00
4.35516164e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.50763103e+01]]
|
[[ 1.39631941e+02 1.51152205e+01 2.60184061e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.51152205e+01 1.39631392e+02 2.60174873e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 2.60184061e+01 2.60174873e+01 7.64681599e+01 0.00000000e+00
-2.65072033e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.35904682e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -2.65072033e-02 0.00000000e+00
4.35516164e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.50763103e+01]]
|
mp-1371
|
Sn3Pd
| 32
| 64
| 758.449525
|
Full Formula (Sn24 Pd8)
Reduced Formula: Sn3Pd
abc : 6.562522 17.508932 6.600795
angles: 90.000000 90.000000 90.000000
Sites (32)
# SP a b c
--- ---- -------- -------- --------
0 Sn 0.160231 0 0.661765
1 Sn 0.660231 0 0.838235
2 Sn 0.339769 0 0.161765
3 Sn 0.839769 0 0.338235
4 Sn 0.329435 0.167821 0.829559
5 Sn 0.829435 0.832179 0.670441
6 Sn 0.170565 0.832179 0.329559
7 Sn 0.670565 0.167821 0.170441
8 Sn 0.670565 0.832179 0.170441
9 Sn 0.170565 0.167821 0.329559
10 Sn 0.829435 0.167821 0.670441
11 Sn 0.329435 0.832179 0.829559
12 Sn 0.660231 0.5 0.661765
13 Sn 0.160231 0.5 0.838235
14 Sn 0.839769 0.5 0.161765
15 Sn 0.339769 0.5 0.338235
16 Sn 0.829435 0.667821 0.829559
17 Sn 0.329435 0.332179 0.670441
18 Sn 0.670565 0.332179 0.329559
19 Sn 0.170565 0.667821 0.170441
20 Sn 0.170565 0.332179 0.170441
21 Sn 0.670565 0.667821 0.329559
22 Sn 0.329435 0.667821 0.670441
23 Sn 0.829435 0.332179 0.829559
24 Pd 0 0.084968 0
25 Pd 0.5 0.915033 0.5
26 Pd 0 0.915033 0
27 Pd 0.5 0.084968 0.5
28 Pd 0.5 0.584967 0
29 Pd 0 0.415033 0.5
30 Pd 0.5 0.415033 0
31 Pd 0 0.584967 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sn3Pd
_symmetry_space_group_name_H-M Ccme
_cell_length_a 6.56252241
_cell_length_b 17.50893225
_cell_length_c 6.60079465
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 64
_chemical_formula_structural Sn3Pd
_chemical_formula_sum 'Sn24 Pd8'
_cell_volume 758.449525233
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sn Sn1 1 0.160231 0.000000 0.661765 0 . 1
Sn Sn2 1 0.660231 0.000000 0.838235 0 . 1
Sn Sn3 1 0.339769 0.000000 0.161765 0 . 1
Sn Sn4 1 0.839769 0.000000 0.338235 0 . 1
Sn Sn5 1 0.329435 0.167821 0.829559 0 . 1
Sn Sn6 1 0.829435 0.832179 0.670441 0 . 1
Sn Sn7 1 0.170565 0.832179 0.329559 0 . 1
Sn Sn8 1 0.670565 0.167821 0.170441 0 . 1
Sn Sn9 1 0.670565 0.832179 0.170441 0 . 1
Sn Sn10 1 0.170565 0.167821 0.329559 0 . 1
Sn Sn11 1 0.829435 0.167821 0.670441 0 . 1
Sn Sn12 1 0.329435 0.832179 0.829559 0 . 1
Sn Sn13 1 0.660231 0.500000 0.661765 0 . 1
Sn Sn14 1 0.160231 0.500000 0.838235 0 . 1
Sn Sn15 1 0.839769 0.500000 0.161765 0 . 1
Sn Sn16 1 0.339769 0.500000 0.338235 0 . 1
Sn Sn17 1 0.829435 0.667821 0.829559 0 . 1
Sn Sn18 1 0.329435 0.332179 0.670441 0 . 1
Sn Sn19 1 0.670565 0.332179 0.329559 0 . 1
Sn Sn20 1 0.170565 0.667821 0.170441 0 . 1
Sn Sn21 1 0.170565 0.332179 0.170441 0 . 1
Sn Sn22 1 0.670565 0.667821 0.329559 0 . 1
Sn Sn23 1 0.329435 0.667821 0.670441 0 . 1
Sn Sn24 1 0.829435 0.332179 0.829559 0 . 1
Pd Pd25 1 0.000000 0.084968 0.000000 0 . 1
Pd Pd26 1 0.500000 0.915033 0.500000 0 . 1
Pd Pd27 1 0.000000 0.915033 0.000000 0 . 1
Pd Pd28 1 0.500000 0.084968 0.500000 0 . 1
Pd Pd29 1 0.500000 0.584967 0.000000 0 . 1
Pd Pd30 1 0.000000 0.415033 0.500000 0 . 1
Pd Pd31 1 0.500000 0.415033 0.000000 0 . 1
Pd Pd32 1 0.000000 0.584967 0.500000 0 . 1
|
Sn24 Pd8
1.0
6.562522 0.000000 0.000000
0.000000 17.508932 0.000000
0.000000 0.000000 6.600795
Sn Pd
24 8
direct
0.160231 0.000000 0.661765 Sn
0.660231 0.000000 0.838235 Sn
0.339769 0.000000 0.161765 Sn
0.839769 0.000000 0.338235 Sn
0.329435 0.167821 0.829559 Sn
0.829435 0.832179 0.670441 Sn
0.170565 0.832179 0.329559 Sn
0.670565 0.167821 0.170441 Sn
0.670565 0.832179 0.170441 Sn
0.170565 0.167821 0.329559 Sn
0.829435 0.167821 0.670441 Sn
0.329435 0.832179 0.829559 Sn
0.660231 0.500000 0.661765 Sn
0.160231 0.500000 0.838235 Sn
0.839769 0.500000 0.161765 Sn
0.339769 0.500000 0.338235 Sn
0.829435 0.667821 0.829559 Sn
0.329435 0.332179 0.670441 Sn
0.670565 0.332179 0.329559 Sn
0.170565 0.667821 0.170441 Sn
0.170565 0.332179 0.170441 Sn
0.670565 0.667821 0.329559 Sn
0.329435 0.667821 0.670441 Sn
0.829435 0.332179 0.829559 Sn
0.000000 0.084968 0.000000 Pd
0.500000 0.915033 0.500000 Pd
0.000000 0.915033 0.000000 Pd
0.500000 0.084968 0.500000 Pd
0.500000 0.584967 0.000000 Pd
0.000000 0.415033 0.500000 Pd
0.500000 0.415033 0.000000 Pd
0.000000 0.584967 0.500000 Pd
| 0.640893
| 23.893088
| 25.374172
| 26.855256
| 63.471008
| 64.137889
| 64.804771
| 0.325237
|
[[ 0.01114795 -0.00380666 -0.00336362 0. 0. 0. ]
[-0.00380666 0.01377018 -0.00287663 0. 0. 0. ]
[-0.00336362 -0.00287663 0.01093092 0. 0. 0. ]
[ 0. 0. 0. 0.06664846 0. 0. ]
[ 0. 0. 0. 0. 0.02978636 0. ]
[ 0. 0. 0. 0. 0. 0.05163612]]
|
[[118.74678324 42.81374933 47.80735723 0. 0.
0. ]
[ 42.81374933 92.28168739 37.4597286 0. 0.
0. ]
[ 47.80735723 37.4597286 116.05279615 0. 0.
0. ]
[ 0. 0. 0. 15.00409807 0.
0. ]
[ 0. 0. 0. 0. 33.57241754
0. ]
[ 0. 0. 0. 0. 0.
19.36628721]]
|
[[116.05279615 37.4597286 47.80735723 0. 0.
0. ]
[ 37.4597286 92.28168739 42.81374933 0. 0.
0. ]
[ 47.80735723 42.81374933 118.74678324 0. 0.
0. ]
[ 0. 0. 0. 19.36628721 0.
0. ]
[ 0. 0. 0. 0. 33.57241754
0. ]
[ 0. 0. 0. 0. 0.
15.00409807]]
|
mp-1380
|
Zn3Ru
| 16
| 139
| 224.42216
|
Full Formula (Zn12 Ru4)
Reduced Formula: Zn3Ru
abc : 3.795763 3.795763 15.576414
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- --- --------
0 Zn 0.5 0.5 0.129082
1 Zn 0.5 0.5 0.870918
2 Zn 0.5 0 0
3 Zn 0 0.5 0
4 Zn 0 0.5 0.75
5 Zn 0.5 0 0.75
6 Zn 0 0 0.629082
7 Zn 0 0 0.370918
8 Zn 0 0.5 0.5
9 Zn 0.5 0 0.5
10 Zn 0.5 0 0.25
11 Zn 0 0.5 0.25
12 Ru 0 0 0.882982
13 Ru 0 0 0.117018
14 Ru 0.5 0.5 0.382982
15 Ru 0.5 0.5 0.617018
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Zn3Ru
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.7957633
_cell_length_b 3.7957633
_cell_length_c 15.57641439
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural Zn3Ru
_chemical_formula_sum 'Zn12 Ru4'
_cell_volume 224.422159662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zn Zn1 1 0.500000 0.500000 0.129082 0 . 1
Zn Zn2 1 0.500000 0.500000 0.870918 0 . 1
Zn Zn3 1 0.500000 0.000000 0.000000 0 . 1
Zn Zn4 1 0.000000 0.500000 0.000000 0 . 1
Zn Zn5 1 0.000000 0.500000 0.750000 0 . 1
Zn Zn6 1 0.500000 0.000000 0.750000 0 . 1
Zn Zn7 1 0.000000 0.000000 0.629082 0 . 1
Zn Zn8 1 0.000000 0.000000 0.370918 0 . 1
Zn Zn9 1 0.000000 0.500000 0.500000 0 . 1
Zn Zn10 1 0.500000 0.000000 0.500000 0 . 1
Zn Zn11 1 0.500000 0.000000 0.250000 0 . 1
Zn Zn12 1 0.000000 0.500000 0.250000 0 . 1
Ru Ru13 1 0.000000 0.000000 0.882982 0 . 1
Ru Ru14 1 0.000000 0.000000 0.117018 0 . 1
Ru Ru15 1 0.500000 0.500000 0.382982 0 . 1
Ru Ru16 1 0.500000 0.500000 0.617018 0 . 1
|
Zn12 Ru4
1.0
3.795763 0.000000 0.000000
0.000000 3.795763 0.000000
0.000000 0.000000 15.576414
Zn Ru
12 4
direct
0.500000 0.500000 0.129082 Zn
0.500000 0.500000 0.870918 Zn
0.500000 0.000000 0.000000 Zn
0.000000 0.500000 0.000000 Zn
0.000000 0.500000 0.750000 Zn
0.500000 0.000000 0.750000 Zn
0.000000 0.000000 0.629082 Zn
0.000000 0.000000 0.370918 Zn
0.000000 0.500000 0.500000 Zn
0.500000 0.000000 0.500000 Zn
0.500000 0.000000 0.250000 Zn
0.000000 0.500000 0.250000 Zn
0.000000 0.000000 0.882982 Ru
0.000000 0.000000 0.117018 Ru
0.500000 0.500000 0.382982 Ru
0.500000 0.500000 0.617018 Ru
| 1.51619
| 49.962619
| 57.537396
| 65.112172
| 137.962157
| 137.969164
| 137.976172
| 0.316933
|
[[ 0.01347051 -0.008445 -0.00264141 0. 0. 0. ]
[-0.008445 0.01346541 -0.00264358 0. 0. 0. ]
[-0.00264141 -0.00264358 0.00777244 0. 0. 0. ]
[ 0. 0. 0. 0.01233671 0. 0. ]
[ 0. 0. 0. 0. 0.01233674 0. ]
[ 0. 0. 0. 0. 0. 0.0108169 ]]
|
[[177.75456759 132.16594006 105.36144167 0. 0.
0. ]
[132.16594006 177.84752756 105.40577885 0. 0.
0. ]
[105.36144167 105.40577885 200.31712984 0. 0.
0. ]
[ 0. 0. 0. 81.05891729 0.
0. ]
[ 0. 0. 0. 0. 81.05866352
0. ]
[ 0. 0. 0. 0. 0.
92.44792427]]
|
[[177.75456759 132.16594006 105.36144167 0. 0.
0. ]
[132.16594006 177.84752756 105.40577885 0. 0.
0. ]
[105.36144167 105.40577885 200.31712984 0. 0.
0. ]
[ 0. 0. 0. 81.05891729 0.
0. ]
[ 0. 0. 0. 0. 81.05866352
0. ]
[ 0. 0. 0. 0. 0.
92.44792427]]
|
mp-1387
|
AlV3
| 8
| 223
| 111.284273
|
Full Formula (Al2 V6)
Reduced Formula: AlV3
abc : 4.809995 4.809995 4.809995
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Al 0 0 0
1 Al 0.5 0.5 0.5
2 V 0.25 0 0.5
3 V 0.75 0 0.5
4 V 0 0.5 0.25
5 V 0 0.5 0.75
6 V 0.5 0.75 0
7 V 0.5 0.25 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlV3
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 4.8099947
_cell_length_b 4.8099947
_cell_length_c 4.8099947
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 223
_chemical_formula_structural AlV3
_chemical_formula_sum 'Al2 V6'
_cell_volume 111.284273136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.500000 0.500000 0.500000 0 . 1
V V3 1 0.250000 0.000000 0.500000 0 . 1
V V4 1 0.750000 0.000000 0.500000 0 . 1
V V5 1 0.000000 0.500000 0.250000 0 . 1
V V6 1 0.000000 0.500000 0.750000 0 . 1
V V7 1 0.500000 0.750000 0.000000 0 . 1
V V8 1 0.500000 0.250000 0.000000 0 . 1
|
Al2 V6
1.0
4.809995 0.000000 0.000000
0.000000 4.809995 0.000000
0.000000 0.000000 4.809995
Al V
2 6
direct
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.500000 Al
0.250000 0.000000 0.500000 V
0.750000 0.000000 0.500000 V
0.000000 0.500000 0.250000 V
0.000000 0.500000 0.750000 V
0.500000 0.750000 0.000000 V
0.500000 0.250000 0.000000 V
| 17.392709
| 3.861689
| 10.578211
| 17.294734
| 159.329995
| 159.329995
| 159.329995
| 0.467523
|
[[ 0.00911047 -0.00350929 -0.00350911 0. 0. 0. ]
[-0.00350929 0.00911077 -0.00350929 0. 0. 0. ]
[-0.00350911 -0.00350929 0.00911043 0. 0. 0. ]
[ 0. 0. 0. 0.41458945 0. 0. ]
[ 0. 0. 0. 0. 0.41482859 0. ]
[ 0. 0. 0. 0. 0. 0.41487321]]
|
[[212.15823771 132.91610659 132.91668448 0. 0.
0. ]
[132.91610659 212.153783 132.91655825 0. 0.
0. ]
[132.91668448 132.91655825 212.15923485 0. 0.
0. ]
[ 0. 0. 0. 2.41202472 0.
0. ]
[ 0. 0. 0. 0. 2.41063426
0. ]
[ 0. 0. 0. 0. 0.
2.41037496]]
|
[[212.15823771 132.91610659 132.91668448 0. 0.
0. ]
[132.91610659 212.153783 132.91655825 0. 0.
0. ]
[132.91668448 132.91655825 212.15923485 0. 0.
0. ]
[ 0. 0. 0. 2.41202472 0.
0. ]
[ 0. 0. 0. 0. 2.41063426
0. ]
[ 0. 0. 0. 0. 0.
2.41037496]]
|
mp-139
|
Sr
| 2
| 194
| 110.652987
|
Full Formula (Sr2)
Reduced Formula: Sr
abc : 4.270368 4.270368 7.006513
angles: 90.000000 90.000000 120.000001
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Sr 0.666667 0.333333 0.75
1 Sr 0.333333 0.666667 0.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sr
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.27036797
_cell_length_b 4.27036796771
_cell_length_c 7.00651268
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000095
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Sr
_chemical_formula_sum Sr2
_cell_volume 110.652986871
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sr Sr1 1 0.666667 0.333333 0.750000 0 . 1
Sr Sr2 1 0.333333 0.666667 0.250000 0 . 1
|
Sr2
1.0
4.270368 0.000000 0.000000
-2.135184 3.698247 0.000000
0.000000 0.000000 7.006513
Sr
2
direct
0.666667 0.333333 0.750000 Sr
0.333333 0.666667 0.250000 Sr
| 0.355287
| 6.182615
| 6.401725
| 6.620836
| 11.467253
| 11.472351
| 11.477449
| 0.264751
|
[[ 0.05783497 -0.02337677 -0.00574932 0. 0. 0. ]
[-0.02337677 0.06067191 -0.00656538 0. 0. 0. ]
[-0.00574932 -0.00656538 0.0400809 0. 0. 0. ]
[ 0. 0. 0. 0.18102308 0. 0. ]
[ 0. 0. 0. 0. 0.18375136 0. ]
[ 0. 0. 0. 0. 0. 0.18490584]]
|
[[21.23727282 8.66593353 4.46584586 0. 0. 0. ]
[ 8.66593353 20.31567444 4.57084086 0. 0. 0. ]
[ 4.46584586 4.57084086 26.33885209 0. 0. 0. ]
[ 0. 0. 0. 5.52415734 0. 0. ]
[ 0. 0. 0. 0. 5.44213646 0. ]
[ 0. 0. 0. 0. 0. 5.40815795]]
|
[[21.23727282 8.66593353 4.46584586 0. 0. 0. ]
[ 8.66593353 20.31567444 4.57084086 0. 0. 0. ]
[ 4.46584586 4.57084086 26.33885209 0. 0. 0. ]
[ 0. 0. 0. 5.52415734 0. 0. ]
[ 0. 0. 0. 0. 5.44213646 0. ]
[ 0. 0. 0. 0. 0. 5.40815795]]
|
mp-1393
|
Sn4Au
| 20
| 68
| 528.115229
|
Full Formula (Sn16 Au4)
Reduced Formula: Sn4Au
abc : 6.664825 11.928821 6.642666
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Sn 0.662502 0.869975 0.167069
1 Sn 0.337498 0.130025 0.167069
2 Sn 0.162502 0.869975 0.332931
3 Sn 0.337498 0.869975 0.832931
4 Sn 0.162502 0.130025 0.667069
5 Sn 0.662502 0.130025 0.832931
6 Sn 0.837498 0.869975 0.667069
7 Sn 0.837498 0.130025 0.332931
8 Sn 0.162502 0.369975 0.167069
9 Sn 0.837498 0.630025 0.167069
10 Sn 0.662502 0.369975 0.332931
11 Sn 0.837498 0.369975 0.832931
12 Sn 0.662502 0.630025 0.667069
13 Sn 0.162502 0.630025 0.832931
14 Sn 0.337498 0.369975 0.667069
15 Sn 0.337498 0.630025 0.332931
16 Au 0 0 0
17 Au 0.5 0 0.5
18 Au 0.5 0.5 0
19 Au 0 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sn4Au
_symmetry_space_group_name_H-M Ccce
_cell_length_a 6.66482549
_cell_length_b 11.92882102
_cell_length_c 6.64266554
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 68
_chemical_formula_structural Sn4Au
_chemical_formula_sum 'Sn16 Au4'
_cell_volume 528.115228841
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sn Sn1 1 0.662502 0.869975 0.167069 0 . 1
Sn Sn2 1 0.337498 0.130025 0.167069 0 . 1
Sn Sn3 1 0.162502 0.869975 0.332931 0 . 1
Sn Sn4 1 0.337498 0.869975 0.832931 0 . 1
Sn Sn5 1 0.162502 0.130025 0.667069 0 . 1
Sn Sn6 1 0.662502 0.130025 0.832931 0 . 1
Sn Sn7 1 0.837498 0.869975 0.667069 0 . 1
Sn Sn8 1 0.837498 0.130025 0.332931 0 . 1
Sn Sn9 1 0.162502 0.369975 0.167069 0 . 1
Sn Sn10 1 0.837498 0.630025 0.167069 0 . 1
Sn Sn11 1 0.662502 0.369975 0.332931 0 . 1
Sn Sn12 1 0.837498 0.369975 0.832931 0 . 1
Sn Sn13 1 0.662502 0.630025 0.667069 0 . 1
Sn Sn14 1 0.162502 0.630025 0.832931 0 . 1
Sn Sn15 1 0.337498 0.369975 0.667069 0 . 1
Sn Sn16 1 0.337498 0.630025 0.332931 0 . 1
Au Au17 1 0.000000 0.000000 0.000000 0 . 1
Au Au18 1 0.500000 0.000000 0.500000 0 . 1
Au Au19 1 0.500000 0.500000 0.000000 0 . 1
Au Au20 1 0.000000 0.500000 0.500000 0 . 1
|
Sn16 Au4
1.0
6.664825 0.000000 0.000000
0.000000 11.928821 0.000000
0.000000 0.000000 6.642666
Sn Au
16 4
direct
0.662502 0.869975 0.167069 Sn
0.337498 0.130025 0.167069 Sn
0.162502 0.869975 0.332931 Sn
0.337498 0.869975 0.832931 Sn
0.162502 0.130025 0.667069 Sn
0.662502 0.130025 0.832931 Sn
0.837498 0.869975 0.667069 Sn
0.837498 0.130025 0.332931 Sn
0.162502 0.369975 0.167069 Sn
0.837498 0.630025 0.167069 Sn
0.662502 0.369975 0.332931 Sn
0.837498 0.369975 0.832931 Sn
0.662502 0.630025 0.667069 Sn
0.162502 0.630025 0.832931 Sn
0.337498 0.369975 0.667069 Sn
0.337498 0.630025 0.332931 Sn
0.000000 0.000000 0.000000 Au
0.500000 0.000000 0.500000 Au
0.500000 0.500000 0.000000 Au
0.000000 0.500000 0.500000 Au
| 3.357737
| 8.463265
| 11.303419
| 14.143573
| 51.158228
| 51.206208
| 51.254188
| 0.397193
|
[[ 2.48500554e-02 -1.65512108e-02 -2.70148303e-03 -9.10656881e-05
0.00000000e+00 0.00000000e+00]
[-1.65512108e-02 3.43579148e-02 -1.04900045e-02 -3.20030242e-04
0.00000000e+00 0.00000000e+00]
[-2.70148303e-03 -1.04900045e-02 1.98246243e-02 2.10393732e-04
0.00000000e+00 0.00000000e+00]
[-9.10656881e-05 -3.20030242e-04 2.10393732e-04 2.93741410e-01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.63650000e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.15648436e-01]]
|
[[7.54218145e+01 4.70765591e+01 3.51872323e+01 4.94689833e-02
0.00000000e+00 0.00000000e+00]
[4.70765591e+01 6.40977872e+01 4.03312014e+01 5.55415650e-02
0.00000000e+00 0.00000000e+00]
[3.51872323e+01 4.03312014e+01 7.65781067e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.94689833e-02 5.55415650e-02 0.00000000e+00 3.40443072e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.74989688e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.64689598e+00]]
|
[[7.54218145e+01 4.70765591e+01 3.51872323e+01 4.94689833e-02
0.00000000e+00 0.00000000e+00]
[4.70765591e+01 6.40977872e+01 4.03312014e+01 5.55415650e-02
0.00000000e+00 0.00000000e+00]
[3.51872323e+01 4.03312014e+01 7.65781067e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.94689833e-02 5.55415650e-02 0.00000000e+00 3.40443072e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.74989688e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.64689598e+00]]
|
mp-1395
|
VRu
| 2
| 221
| 27.311229
|
Full Formula (V1 Ru1)
Reduced Formula: VRu
abc : 3.010928 3.010928 3.012594
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 V 0.5 0.5 0.5
1 Ru 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_VRu
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.01092751
_cell_length_b 3.01092751
_cell_length_c 3.01259427
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 123
_chemical_formula_structural VRu
_chemical_formula_sum 'V1 Ru1'
_cell_volume 27.3112290894
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.500000 0.500000 0.500000 0 . 1
Ru Ru2 1 0.000000 0.000000 0.000000 0 . 1
|
V1 Ru1
1.0
3.010928 0.000000 0.000000
0.000000 3.010928 0.000000
0.000000 0.000000 3.012594
V Ru
1 1
direct
0.500000 0.500000 0.500000 V
0.000000 0.000000 0.000000 Ru
| 0.435179
| 72.779465
| 75.944031
| 79.108596
| 252.370606
| 252.41643
| 252.462254
| 0.363278
|
[[ 0.0066592 -0.00273017 -0.00268634 0. 0. 0. ]
[-0.00273017 0.00669649 -0.00265308 0. 0. 0. ]
[-0.00268634 -0.00265308 0.00674591 0. 0. 0. ]
[ 0. 0. 0. 0.01041316 0. 0. ]
[ 0. 0. 0. 0. 0.01041162 0. ]
[ 0. 0. 0. 0. 0. 0.01031432]]
|
[[327.54935209 219.40663749 216.72584513 0. 0.
0. ]
[219.40663749 323.86292868 214.74272231 0. 0.
0. ]
[216.72584513 214.74272231 318.99759863 0. 0.
0. ]
[ 0. 0. 0. 96.03233976 0.
0. ]
[ 0. 0. 0. 0. 96.04650592
0. ]
[ 0. 0. 0. 0. 0.
96.9525782 ]]
|
[[327.54935209 219.40663749 216.72584513 0. 0.
0. ]
[219.40663749 323.86292868 214.74272231 0. 0.
0. ]
[216.72584513 214.74272231 318.99759863 0. 0.
0. ]
[ 0. 0. 0. 96.03233976 0.
0. ]
[ 0. 0. 0. 0. 96.04650592
0. ]
[ 0. 0. 0. 0. 0.
96.9525782 ]]
|
mp-1399
|
AlAu
| 8
| 11
| 141.134824
|
Full Formula (Al4 Au4)
Reduced Formula: AlAu
abc : 6.442646 3.412789 6.424725
angles: 90.000000 92.440282 90.000000
Sites (8)
# SP a b c
--- ---- -------- ---- --------
0 Al 0.820733 0.25 0.549585
1 Al 0.179267 0.75 0.450415
2 Al 0.319324 0.25 0.921905
3 Al 0.680676 0.75 0.078095
4 Au 0.478098 0.25 0.307694
5 Au 0.521902 0.75 0.692306
6 Au 0.003404 0.25 0.188451
7 Au 0.996596 0.75 0.811549
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlAu
_symmetry_space_group_name_H-M 'P2_1/m'
_cell_length_a 6.44264624745
_cell_length_b 3.41278863
_cell_length_c 6.42472482465
_cell_angle_alpha 90.0
_cell_angle_beta 92.4402845092
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 11
_chemical_formula_structural AlAu
_chemical_formula_sum 'Al4 Au4'
_cell_volume 141.134823834
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.820733 0.250000 0.549585 0 . 1
Al Al2 1 0.179267 0.750000 0.450415 0 . 1
Al Al3 1 0.319324 0.250000 0.921905 0 . 1
Al Al4 1 0.680676 0.750000 0.078095 0 . 1
Au Au5 1 0.478098 0.250000 0.307694 0 . 1
Au Au6 1 0.521902 0.750000 0.692306 0 . 1
Au Au7 1 0.003404 0.250000 0.188451 0 . 1
Au Au8 1 0.996596 0.750000 0.811549 0 . 1
|
Al4 Au4
1.0
6.436654 0.000000 -0.277806
0.000000 3.412789 0.000000
0.003484 0.000000 6.424724
Al Au
4 4
direct
0.820733 0.250000 0.549585 Al
0.179267 0.750000 0.450415 Al
0.319324 0.250000 0.921905 Al
0.680676 0.750000 0.078095 Al
0.478098 0.250000 0.307694 Au
0.521902 0.750000 0.692306 Au
0.003404 0.250000 0.188451 Au
0.996596 0.750000 0.811549 Au
| 3.562187
| 23.350426
| 31.380241
| 39.410057
| 98.024134
| 104.07012
| 110.116105
| 0.363005
|
[[ 0.01353825 -0.01436521 0.00143204 0. -0.00969609 0. ]
[-0.01436521 0.03554132 -0.01212675 0. 0.01328138 0. ]
[ 0.00143204 -0.01212675 0.01124184 -0. 0.00037096 -0. ]
[ 0. 0. 0. 0.01393579 0. 0.00036697]
[-0.00969609 0.01328138 0.00037096 0. 0.06409246 0. ]
[ 0. 0. 0. 0.00036697 0. 0.02225882]]
|
[[167.48505436 92.0634762 77.78355902 0. 5.80982513
0. ]
[ 92.0634762 101.78553472 98.32536718 0. -7.73369349
0. ]
[ 77.78355902 98.32536718 185.42954894 0. -9.68113241
0. ]
[ 0. 0. 0. 71.78883242 0.
-1.18355467]
[ 5.80982513 -7.73369349 -9.68113241 0. 18.14001465
0. ]
[ 0. 0. 0. -1.18355467 0.
44.94552541]]
|
[[167.49762514 92.05509038 77.76679485 0. 5.78083868
0. ]
[ 92.05509038 101.78553472 98.33375299 0. -7.73029325
0. ]
[ 77.76679485 98.33375299 185.45050649 0. -9.64241274
0. ]
[ 0. 0. 0. 71.79010817 0.
-1.16899738]
[ 5.78083868 -7.73029325 -9.64241274 0. 18.12325048
0. ]
[ 0. 0. 0. -1.16899738 0.
44.94424967]]
|
mp-140
|
Ga
| 2
| 139
| 37.905223
|
Full Formula (Ga2)
Reduced Formula: Ga
abc : 2.898758 2.898758 4.511024
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ga 0 0 0
1 Ga 0.5 0.5 0.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ga
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 2.89875804
_cell_length_b 2.89875804
_cell_length_c 4.51102384
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural Ga
_chemical_formula_sum Ga2
_cell_volume 37.9052228877
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ga Ga1 1 0.000000 0.000000 0.000000 0 . 1
Ga Ga2 1 0.500000 0.500000 0.500000 0 . 1
|
Ga2
1.0
2.898758 0.000000 0.000000
0.000000 2.898758 0.000000
0.000000 0.000000 4.511024
Ga
2
direct
0.000000 0.000000 0.000000 Ga
0.500000 0.500000 0.500000 Ga
| 2.167179
| 5.214681
| 6.344549
| 7.474418
| 49.354685
| 49.366337
| 49.377988
| 0.43838
|
[[ 0.03086068 -0.0017641 -0.02200304 0. 0. 0. ]
[-0.0017641 0.03086075 -0.02200304 0. 0. 0. ]
[-0.02200304 -0.02200304 0.05008044 0. 0. 0. ]
[ 0. 0. 0. 0.31785639 0. 0. ]
[ 0. 0. 0. 0. 0.31784581 0. ]
[ 0. 0. 0. 0. 0. 0.11303325]]
|
[[66.54297097 35.89134303 45.00492093 0. 0. 0. ]
[35.89134303 66.54274283 45.00482073 0. 0. 0. ]
[45.00492093 45.00482073 59.5140116 0. 0. 0. ]
[ 0. 0. 0. 3.14607489 0. 0. ]
[ 0. 0. 0. 0. 3.14617964 0. ]
[ 0. 0. 0. 0. 0. 8.84695452]]
|
[[66.54297097 35.89134303 45.00492093 0. 0. 0. ]
[35.89134303 66.54274283 45.00482073 0. 0. 0. ]
[45.00492093 45.00482073 59.5140116 0. 0. 0. ]
[ 0. 0. 0. 3.14607489 0. 0. ]
[ 0. 0. 0. 0. 3.14617964 0. ]
[ 0. 0. 0. 0. 0. 8.84695452]]
|
mp-1400
|
HfW2
| 24
| 227
| 443.644888
|
Full Formula (Hf8 W16)
Reduced Formula: HfW2
abc : 7.626849 7.626850 7.626849
angles: 89.998573 89.998543 89.998550
Sites (24)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.125003 0.125003 0.125003
1 Hf 0.874997 0.374997 0.374997
2 Hf 0.125003 0.625003 0.625003
3 Hf 0.874997 0.874997 0.874997
4 Hf 0.625003 0.125003 0.625003
5 Hf 0.374997 0.374997 0.874997
6 Hf 0.625003 0.625003 0.125003
7 Hf 0.374997 0.874997 0.374997
8 W 0 0.25 0.75
9 W 0.75 0.25 0
10 W 0.5 0 0
11 W 0.25 0 0.75
12 W 1 0.75 0.25
13 W 0.75 0.75 0.5
14 W 0.5 0.5 0.5
15 W 0.25 0.5 0.25
16 W 0.5 0.25 0.25
17 W 0.25 0.25 0.5
18 W 1 0 0.5
19 W 0.75 0 0.25
20 W 0.5 0.75 0.75
21 W 0.25 0.75 0
22 W 0 0.5 0
23 W 0.75 0.5 0.75
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_HfW2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.62684858123
_cell_length_b 7.62684964121
_cell_length_c 7.62684943121
_cell_angle_alpha 89.9985667041
_cell_angle_beta 89.9985428899
_cell_angle_gamma 89.9985504023
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 227
_chemical_formula_structural HfW2
_chemical_formula_sum 'Hf8 W16'
_cell_volume 443.644887481
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.125003 0.125003 0.125003 0 . 1
Hf Hf2 1 0.874997 0.374997 0.374997 0 . 1
Hf Hf3 1 0.125003 0.625003 0.625003 0 . 1
Hf Hf4 1 0.874997 0.874997 0.874997 0 . 1
Hf Hf5 1 0.625003 0.125003 0.625003 0 . 1
Hf Hf6 1 0.374997 0.374997 0.874997 0 . 1
Hf Hf7 1 0.625003 0.625003 0.125003 0 . 1
Hf Hf8 1 0.374997 0.874997 0.374997 0 . 1
W W9 1 0.000000 0.250000 0.750000 0 . 1
W W10 1 0.750000 0.250000 0.000000 0 . 1
W W11 1 0.500000 0.000000 0.000000 0 . 1
W W12 1 0.250000 0.000000 0.750000 0 . 1
W W13 1 1.000000 0.750000 0.250000 0 . 1
W W14 1 0.750000 0.750000 0.500000 0 . 1
W W15 1 0.500000 0.500000 0.500000 0 . 1
W W16 1 0.250000 0.500000 0.250000 0 . 1
W W17 1 0.500000 0.250000 0.250000 0 . 1
W W18 1 0.250000 0.250000 0.500000 0 . 1
W W19 1 1.000000 0.000000 0.500000 0 . 1
W W20 1 0.750000 0.000000 0.250000 0 . 1
W W21 1 0.500000 0.750000 0.750000 0 . 1
W W22 1 0.250000 0.750000 0.000000 0 . 1
W W23 1 0.000000 0.500000 0.000000 0 . 1
W W24 1 0.750000 0.500000 0.750000 0 . 1
|
Hf8 W16
1.0
7.626849 0.000096 0.000097
0.000097 7.626850 0.000095
0.000097 0.000095 7.626849
Hf W
8 16
direct
0.125003 0.125003 0.125003 Hf
0.874997 0.374997 0.374997 Hf
0.125003 0.625003 0.625003 Hf
0.874997 0.874997 0.874997 Hf
0.625003 0.125003 0.625003 Hf
0.374997 0.374997 0.874997 Hf
0.625003 0.625003 0.125003 Hf
0.374997 0.874997 0.374997 Hf
0.000000 0.250000 0.750000 W
0.750000 0.250000 0.000000 W
0.500000 0.000000 0.000000 W
0.250000 0.000000 0.750000 W
1.000000 0.750000 0.250000 W
0.750000 0.750000 0.500000 W
0.500000 0.500000 0.500000 W
0.250000 0.500000 0.250000 W
0.500000 0.250000 0.250000 W
0.250000 0.250000 0.500000 W
1.000000 0.000000 0.500000 W
0.750000 0.000000 0.250000 W
0.500000 0.750000 0.750000 W
0.250000 0.750000 0.000000 W
0.000000 0.500000 0.000000 W
0.750000 0.500000 0.750000 W
| 0.075968
| 93.339412
| 94.048441
| 94.757471
| 222.881653
| 222.882219
| 222.882785
| 0.315034
|
[[ 4.61829416e-03 -1.56136309e-03 -1.56133002e-03 -2.16478843e-06
-4.29001139e-06 -4.32066482e-06]
[-1.56136309e-03 4.61830582e-03 -1.56136132e-03 -4.34742004e-06
-2.22034432e-06 -2.24626537e-06]
[-1.56133002e-03 -1.56136132e-03 4.61819622e-03 -2.34309291e-06
-2.37317388e-06 -2.30806715e-06]
[-2.16478843e-06 -4.34742004e-06 -2.34309291e-06 9.61648317e-03
7.78521745e-06 7.04042955e-06]
[-4.29001139e-06 -2.22034432e-06 -2.37317388e-06 7.78521745e-06
9.61648903e-03 6.36025446e-06]
[-4.32066482e-06 -2.24626537e-06 -2.30806715e-06 7.04042955e-06
6.36025446e-06 9.61650019e-03]]
|
[[ 3.30761633e+02 1.68940812e+02 1.68941984e+02 1.91644929e-01
2.27948310e-01 2.28329057e-01]
[ 1.68940812e+02 3.30762267e+02 1.68943279e+02 2.28427398e-01
1.93114904e-01 1.93418849e-01]
[ 1.68941984e+02 1.68943279e+02 3.30769198e+02 1.94699147e-01
1.95715438e-01 1.94483964e-01]
[ 1.91644929e-01 2.28427398e-01 1.94699147e-01 1.03988437e+02
-8.39494026e-02 -7.58902708e-02]
[ 2.27948310e-01 1.93114904e-01 1.95715438e-01 -8.39494026e-02
1.03988364e+02 -6.85208758e-02]
[ 2.28329057e-01 1.93418849e-01 1.94483964e-01 -7.58902708e-02
-6.85208758e-02 1.03988231e+02]]
|
[[ 3.30761611e+02 1.68940792e+02 1.68941964e+02 1.87417237e-01
2.18946534e-01 2.19373634e-01]
[ 1.68940792e+02 3.30762247e+02 1.68943259e+02 2.19572899e-01
1.88817235e-01 1.84463301e-01]
[ 1.68941964e+02 1.68943259e+02 3.30769180e+02 1.85845033e-01
1.86713954e-01 1.90208624e-01]
[ 1.87417237e-01 2.19572899e-01 1.85845033e-01 1.03988431e+02
-8.65880583e-02 -7.85428533e-02]
[ 2.18946534e-01 1.88817235e-01 1.86713954e-01 -8.65880583e-02
1.03988357e+02 -7.11306600e-02]
[ 2.19373634e-01 1.84463301e-01 1.90208624e-01 -7.85428533e-02
-7.11306600e-02 1.03988224e+02]]
|
mp-1404
|
CdAu
| 4
| 51
| 78.325171
|
Full Formula (Cd2 Au2)
Reduced Formula: CdAu
abc : 3.234987 4.854120 4.987907
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- ---- --------
0 Cd 0 0.75 0.701786
1 Cd 0 0.25 0.298214
2 Au 0.5 0.75 0.196098
3 Au 0.5 0.25 0.803902
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CdAu
_symmetry_space_group_name_H-M Pmmb
_cell_length_a 3.23498687
_cell_length_b 4.85411954
_cell_length_c 4.98790715
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 51
_chemical_formula_structural CdAu
_chemical_formula_sum 'Cd2 Au2'
_cell_volume 78.3251707061
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cd Cd1 1 0.000000 0.750000 0.701786 0 . 1
Cd Cd2 1 0.000000 0.250000 0.298214 0 . 1
Au Au3 1 0.500000 0.750000 0.196098 0 . 1
Au Au4 1 0.500000 0.250000 0.803902 0 . 1
|
Cd2 Au2
1.0
3.234987 0.000000 0.000000
0.000000 4.854120 0.000000
0.000000 0.000000 4.987907
Cd Au
2 2
direct
0.000000 0.750000 0.701786 Cd
0.000000 0.250000 0.298214 Cd
0.500000 0.750000 0.196098 Au
0.500000 0.250000 0.803902 Au
| 3.478799
| 12.569858
| 16.908663
| 21.247467
| 88.585279
| 89.783201
| 90.981123
| 0.411398
|
[[ 0.01902376 0.00560396 -0.02294163 0. 0. 0. ]
[ 0.00560396 0.02578746 -0.02956429 0. 0. 0. ]
[-0.02294163 -0.02956429 0.06028126 0. 0. 0. ]
[ 0. 0. 0. 0.0355874 0. 0. ]
[ 0. 0. 0. 0. 0.02966547 0. ]
[ 0. 0. 0. 0. 0. 0.12986485]]
|
[[133.91917609 67.00139053 83.82660701 0. 0.
0. ]
[ 67.00139053 122.11145336 85.38740311 0. 0.
0. ]
[ 83.82660701 85.38740311 90.36867597 0. 0.
0. ]
[ 0. 0. 0. 28.09983522 0.
0. ]
[ 0. 0. 0. 0. 33.70921965
0. ]
[ 0. 0. 0. 0. 0.
7.70031334]]
|
[[ 90.36867597 83.82660701 85.38740311 0. 0.
0. ]
[ 83.82660701 133.91917609 67.00139053 0. 0.
0. ]
[ 85.38740311 67.00139053 122.11145336 0. 0.
0. ]
[ 0. 0. 0. 7.70031334 0.
0. ]
[ 0. 0. 0. 0. 28.09983522
0. ]
[ 0. 0. 0. 0. 0.
33.70921965]]
|
mp-1412
|
Ti3Sb
| 8
| 223
| 142.190872
|
Full Formula (Ti6 Sb2)
Reduced Formula: Ti3Sb
abc : 5.219440 5.219440 5.219440
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Ti 0.5 0.25 0
1 Ti 0.5 0.75 0
2 Ti 0.25 0 0.5
3 Ti 0.75 0 0.5
4 Ti 0 0.5 0.25
5 Ti 0 0.5 0.75
6 Sb 0.5 0.5 0.5
7 Sb 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ti3Sb
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.21943995
_cell_length_b 5.21943995
_cell_length_c 5.21943995
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 223
_chemical_formula_structural Ti3Sb
_chemical_formula_sum 'Ti6 Sb2'
_cell_volume 142.190871512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ti Ti1 1 0.500000 0.250000 0.000000 0 . 1
Ti Ti2 1 0.500000 0.750000 0.000000 0 . 1
Ti Ti3 1 0.250000 0.000000 0.500000 0 . 1
Ti Ti4 1 0.750000 0.000000 0.500000 0 . 1
Ti Ti5 1 0.000000 0.500000 0.250000 0 . 1
Ti Ti6 1 0.000000 0.500000 0.750000 0 . 1
Sb Sb7 1 0.500000 0.500000 0.500000 0 . 1
Sb Sb8 1 0.000000 0.000000 0.000000 0 . 1
|
Ti6 Sb2
1.0
5.219440 0.000000 0.000000
0.000000 5.219440 0.000000
0.000000 0.000000 5.219440
Ti Sb
6 2
direct
0.500000 0.250000 0.000000 Ti
0.500000 0.750000 0.000000 Ti
0.250000 0.000000 0.500000 Ti
0.750000 0.000000 0.500000 Ti
0.000000 0.500000 0.250000 Ti
0.000000 0.500000 0.750000 Ti
0.500000 0.500000 0.500000 Sb
0.000000 0.000000 0.000000 Sb
| 3.777944
| 18.202046
| 25.078677
| 31.955308
| 119.822379
| 119.822379
| 119.822379
| 0.402175
|
[[ 0.00636512 -0.00179168 -0.00179161 0. 0. 0. ]
[-0.00179168 0.00636524 -0.00179164 0. 0. 0. ]
[-0.00179161 -0.00179164 0.00636518 0. 0. 0. ]
[ 0. 0. 0. 0.08068919 0. 0. ]
[ 0. 0. 0. 0. 0.0806908 0. ]
[ 0. 0. 0. 0. 0. 0.08068711]]
|
[[201.55568099 78.95769096 78.95647261 0. 0.
0. ]
[ 78.95769096 201.55219912 78.95620669 0. 0.
0. ]
[ 78.95647261 78.95620669 201.55279164 0. 0.
0. ]
[ 0. 0. 0. 12.39323316 0.
0. ]
[ 0. 0. 0. 0. 12.39298688
0. ]
[ 0. 0. 0. 0. 0.
12.39355319]]
|
[[201.55568099 78.95769096 78.95647261 0. 0.
0. ]
[ 78.95769096 201.55219912 78.95620669 0. 0.
0. ]
[ 78.95647261 78.95620669 201.55279164 0. 0.
0. ]
[ 0. 0. 0. 12.39323316 0.
0. ]
[ 0. 0. 0. 0. 12.39298688
0. ]
[ 0. 0. 0. 0. 0.
12.39355319]]
|
mp-142
|
Ga
| 8
| 64
| 162.756829
|
Full Formula (Ga8)
Reduced Formula: Ga
abc : 7.751024 4.567583 4.597203
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- --- --------
0 Ga 0.156303 0 0.918108
1 Ga 0.343697 0 0.418108
2 Ga 0.843697 0 0.081892
3 Ga 0.656303 0 0.581892
4 Ga 0.656303 0.5 0.918108
5 Ga 0.843697 0.5 0.418108
6 Ga 0.343697 0.5 0.081892
7 Ga 0.156303 0.5 0.581892
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ga
_symmetry_space_group_name_H-M Cmce
_cell_length_a 7.75102396
_cell_length_b 4.56758302
_cell_length_c 4.59720311
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 64
_chemical_formula_structural Ga
_chemical_formula_sum Ga8
_cell_volume 162.756829423
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ga Ga1 1 0.156303 0.000000 0.918108 0 . 1
Ga Ga2 1 0.343697 0.000000 0.418108 0 . 1
Ga Ga3 1 0.843697 0.000000 0.081892 0 . 1
Ga Ga4 1 0.656303 0.000000 0.581892 0 . 1
Ga Ga5 1 0.656303 0.500000 0.918108 0 . 1
Ga Ga6 1 0.843697 0.500000 0.418108 0 . 1
Ga Ga7 1 0.343697 0.500000 0.081892 0 . 1
Ga Ga8 1 0.156303 0.500000 0.581892 0 . 1
|
Ga8
1.0
7.751024 0.000000 0.000000
0.000000 4.567583 0.000000
0.000000 0.000000 4.597203
Ga
8
direct
0.156303 0.000000 0.918108 Ga
0.343697 0.000000 0.418108 Ga
0.843697 0.000000 0.081892 Ga
0.656303 0.000000 0.581892 Ga
0.656303 0.500000 0.918108 Ga
0.843697 0.500000 0.418108 Ga
0.343697 0.500000 0.081892 Ga
0.156303 0.500000 0.581892 Ga
| 0.149227
| 34.075644
| 34.555139
| 35.034633
| 49.455712
| 49.666213
| 49.876713
| 0.217616
|
[[ 1.26956438e-02 -1.44446329e-03 -4.16991013e-03 1.43643648e-05
0.00000000e+00 0.00000000e+00]
[-1.44446329e-03 9.40216946e-03 -2.37086860e-03 1.17530507e-05
0.00000000e+00 0.00000000e+00]
[-4.16991013e-03 -2.37086860e-03 1.40927819e-02 1.59080215e-05
0.00000000e+00 0.00000000e+00]
[ 1.43643648e-05 1.17530507e-05 1.59080215e-05 3.44056324e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.59763738e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.74492471e-02]]
|
[[ 9.13217681e+01 2.17670427e+01 3.06831765e+01 -5.97494317e-02
0.00000000e+00 0.00000000e+00]
[ 2.17670427e+01 1.16258611e+02 2.59992295e+01 -6.08231633e-02
0.00000000e+00 0.00000000e+00]
[ 3.06831765e+01 2.59992295e+01 8.44111418e+01 -6.07205483e-02
0.00000000e+00 0.00000000e+00]
[-5.97494317e-02 -6.08231633e-02 -6.07205483e-02 2.90650824e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.84965203e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.64308718e+01]]
|
[[ 1.16258611e+02 2.59992295e+01 2.17670427e+01 0.00000000e+00
0.00000000e+00 -6.08231633e-02]
[ 2.59992295e+01 8.44111418e+01 3.06831765e+01 0.00000000e+00
0.00000000e+00 -6.07205483e-02]
[ 2.17670427e+01 3.06831765e+01 9.13217681e+01 0.00000000e+00
0.00000000e+00 -5.97494317e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.84965203e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.64308718e+01 0.00000000e+00]
[-6.08231633e-02 -6.07205483e-02 -5.97494317e-02 0.00000000e+00
0.00000000e+00 2.90650824e+01]]
|
mp-14208
|
LiYSi
| 9
| 189
| 181.034553
|
Full Formula (Li3 Y3 Si3)
Reduced Formula: LiYSi
abc : 7.033780 7.033780 4.225258
angles: 90.000000 90.000000 120.000001
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Li 0.232378 0 0.5
1 Li 0.767622 0.767622 0.5
2 Li 0 0.232378 0.5
3 Y 0 0.575192 0
4 Y 0.575192 0 0
5 Y 0.424808 0.424808 0
6 Si 0.333333 0.666667 0.5
7 Si 0.666667 0.333333 0.5
8 Si 0 0 0
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_LiYSi
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.03377981
_cell_length_b 7.03378006723
_cell_length_c 4.2252585
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998743
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural LiYSi
_chemical_formula_sum 'Li3 Y3 Si3'
_cell_volume 181.034553284
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.232378 0.000000 0.500000 0 . 1
Li Li2 1 0.767622 0.767622 0.500000 0 . 1
Li Li3 1 0.000000 0.232378 0.500000 0 . 1
Y Y4 1 0.000000 0.575192 0.000000 0 . 1
Y Y5 1 0.575192 0.000000 0.000000 0 . 1
Y Y6 1 0.424808 0.424808 0.000000 0 . 1
Si Si7 1 0.333333 0.666667 0.500000 0 . 1
Si Si8 1 0.666667 0.333333 0.500000 0 . 1
Si Si9 1 0.000000 0.000000 0.000000 0 . 1
|
Li3 Y3 Si3
1.0
7.033780 0.000000 0.000000
-3.516890 6.091432 0.000000
0.000000 0.000000 4.225258
Li Y Si
3 3 3
direct
0.232378 0.000000 0.500000 Li
0.767622 0.767622 0.500000 Li
0.000000 0.232378 0.500000 Li
0.000000 0.575192 0.000000 Y
0.575192 0.000000 0.000000 Y
0.424808 0.424808 0.000000 Y
0.333333 0.666667 0.500000 Si
0.666667 0.333333 0.500000 Si
0.000000 0.000000 0.000000 Si
| 0.345502
| 46.181695
| 47.657708
| 49.13372
| 61.295519
| 62.089063
| 62.882607
| 0.194404
|
[[ 0.01085589 -0.00156544 -0.00291594 0. 0. 0. ]
[-0.00156544 0.01093719 -0.00295958 0. 0. 0. ]
[-0.00291594 -0.00295958 0.00940325 0. 0. 0. ]
[ 0. 0. 0. 0.01567152 0. 0. ]
[ 0. 0. 0. 0. 0.01567536 0. ]
[ 0. 0. 0. 0. 0. 0.02540473]]
|
[[107.11933899 26.58479803 41.58491101 0. 0.
0. ]
[ 26.58479803 106.54096877 41.77665644 0. 0.
0. ]
[ 41.58491101 41.77665644 132.39042007 0. 0.
0. ]
[ 0. 0. 0. 63.81001854 0.
0. ]
[ 0. 0. 0. 0. 63.79438381
0. ]
[ 0. 0. 0. 0. 0.
39.36274407]]
|
[[107.11933899 26.58479803 41.58491101 0. 0.
0. ]
[ 26.58479803 106.54096877 41.77665644 0. 0.
0. ]
[ 41.58491101 41.77665644 132.39042007 0. 0.
0. ]
[ 0. 0. 0. 63.81001854 0.
0. ]
[ 0. 0. 0. 0. 63.79438381
0. ]
[ 0. 0. 0. 0. 0.
39.36274407]]
|
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