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-10003
|
Nb4CoSi
| 12
| 124
| 194.419802
|
Full Formula (Nb8 Co2 Si2)
Reduced Formula: Nb4CoSi
abc : 6.221780 6.221780 5.022400
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- ----
0 Nb 0.152391 0.333153 0.5
1 Nb 0.847609 0.666847 0.5
2 Nb 0.666847 0.152391 0.5
3 Nb 0.333153 0.847609 0.5
4 Nb 0.847609 0.333153 0
5 Nb 0.666847 0.847609 0
6 Nb 0.333153 0.152391 0
7 Nb 0.152391 0.666847 0
8 Co 0 0 0.75
9 Co 0 0 0.25
10 Si 0.5 0.5 0.75
11 Si 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_Nb4CoSi
_symmetry_space_group_name_H-M P4/mcc
_cell_length_a 6.22177953
_cell_length_b 6.22177953
_cell_length_c 5.02239958
_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 124
_chemical_formula_structural Nb4CoSi
_chemical_formula_sum 'Nb8 Co2 Si2'
_cell_volume 194.419802449
_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
Nb Nb1 1 0.152391 0.333153 0.500000 0 . 1
Nb Nb2 1 0.847609 0.666847 0.500000 0 . 1
Nb Nb3 1 0.666847 0.152391 0.500000 0 . 1
Nb Nb4 1 0.333153 0.847609 0.500000 0 . 1
Nb Nb5 1 0.847609 0.333153 0.000000 0 . 1
Nb Nb6 1 0.666847 0.847609 0.000000 0 . 1
Nb Nb7 1 0.333153 0.152391 0.000000 0 . 1
Nb Nb8 1 0.152391 0.666847 0.000000 0 . 1
Co Co9 1 0.000000 0.000000 0.750000 0 . 1
Co Co10 1 0.000000 0.000000 0.250000 0 . 1
Si Si11 1 0.500000 0.500000 0.750000 0 . 1
Si Si12 1 0.500000 0.500000 0.250000 0 . 1
|
Nb8 Co2 Si2
1.0
6.221780 0.000000 0.000000
0.000000 6.221780 0.000000
0.000000 0.000000 5.022400
Nb Co Si
8 2 2
direct
0.152391 0.333153 0.500000 Nb
0.847609 0.666847 0.500000 Nb
0.666847 0.152391 0.500000 Nb
0.333153 0.847609 0.500000 Nb
0.847609 0.333153 0.000000 Nb
0.666847 0.847609 0.000000 Nb
0.333153 0.152391 0.000000 Nb
0.152391 0.666847 0.000000 Nb
0.000000 0.000000 0.750000 Co
0.000000 0.000000 0.250000 Co
0.500000 0.500000 0.750000 Si
0.500000 0.500000 0.250000 Si
| 0.030688
| 96.844535
| 97.141604
| 97.438674
| 194.267623
| 194.268884
| 194.270146
| 0.285701
|
[[ 4.38529309e-03 -1.60706936e-03 -1.05529927e-03 0.00000000e+00
1.92242440e-06 0.00000000e+00]
[-1.60706936e-03 4.38545308e-03 -1.05523872e-03 0.00000000e+00
2.03251103e-06 0.00000000e+00]
[-1.05529927e-03 -1.05523872e-03 3.81200668e-03 0.00000000e+00
1.77051360e-06 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.01093644e-02
0.00000000e+00 0.00000000e+00]
[ 1.92242440e-06 2.03251103e-06 1.77051360e-06 0.00000000e+00
1.01090854e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 9.67687630e-03]]
|
[[ 3.11335146e+02 1.44450926e+02 1.26175581e+02 0.00000000e+00
-1.10347467e-01 0.00000000e+00]
[ 1.44450926e+02 3.11320432e+02 1.26168858e+02 0.00000000e+00
-1.12160678e-01 0.00000000e+00]
[ 1.26175581e+02 1.26168858e+02 3.32185004e+02 0.00000000e+00
-1.07540953e-01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.89181876e+01
0.00000000e+00 0.00000000e+00]
[-1.10347467e-01 -1.12160678e-01 -1.07540953e-01 0.00000000e+00
9.89209795e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.03339132e+02]]
|
[[ 3.11335146e+02 1.44450926e+02 1.26175581e+02 0.00000000e+00
-1.10347467e-01 0.00000000e+00]
[ 1.44450926e+02 3.11320432e+02 1.26168858e+02 0.00000000e+00
-1.12160678e-01 0.00000000e+00]
[ 1.26175581e+02 1.26168858e+02 3.32185004e+02 0.00000000e+00
-1.07540953e-01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.89181876e+01
0.00000000e+00 0.00000000e+00]
[-1.10347467e-01 -1.12160678e-01 -1.07540953e-01 0.00000000e+00
9.89209795e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.03339132e+02]]
|
mp-10010
|
Al(CoSi)2
| 5
| 164
| 61.98732
|
Full Formula (Al1 Co2 Si2)
Reduced Formula: Al(CoSi)2
abc : 3.932782 3.932783 4.627777
angles: 90.000000 90.000000 120.000006
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0 0
1 Co 0.666667 0.333333 0.162667
2 Co 0.333333 0.666667 0.837333
3 Si 0.333333 0.666667 0.34766
4 Si 0.666667 0.333333 0.65234
|
#\#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(CoSi)2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 3.93278232
_cell_length_b 3.93278272876
_cell_length_c 4.62777661
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000004973
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 164
_chemical_formula_structural Al(CoSi)2
_chemical_formula_sum 'Al1 Co2 Si2'
_cell_volume 61.9873198912
_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 0.000000 0.000000 0 . 1
Co Co2 1 0.666667 0.333333 0.162667 0 . 1
Co Co3 1 0.333333 0.666667 0.837333 0 . 1
Si Si4 1 0.333333 0.666667 0.347660 0 . 1
Si Si5 1 0.666667 0.333333 0.652340 0 . 1
|
Al1 Co2 Si2
1.0
3.932782 0.000000 0.000000
-1.966392 3.405890 0.000000
0.000000 0.000000 4.627777
Al Co Si
1 2 2
direct
0.000000 0.000000 0.000000 Al
0.666667 0.333333 0.162667 Co
0.333333 0.666667 0.837333 Co
0.333333 0.666667 0.347660 Si
0.666667 0.333333 0.652340 Si
| 0.26691
| 93.93965
| 96.252006
| 98.564362
| 173.647763
| 175.449907
| 177.25205
| 0.268105
|
[[ 3.77154289e-03 -8.44229829e-04 -7.84664494e-04 -1.39448832e-04
1.54885700e-05 2.92736714e-06]
[-8.44229829e-04 3.85425600e-03 -7.60763189e-04 1.05395848e-04
1.87337076e-05 4.72766640e-06]
[-7.84664494e-04 -7.60763189e-04 2.91230035e-03 -1.60940192e-06
1.01614920e-05 3.18616950e-06]
[-1.39448832e-04 1.05395848e-04 -1.60940192e-06 1.32850838e-02
-2.11957396e-07 -2.33321742e-08]
[ 1.54885700e-05 1.87337076e-05 1.01614920e-05 -2.11957396e-07
1.32370597e-02 -2.41399278e-04]
[ 2.92736714e-06 4.72766640e-06 3.18616950e-06 -2.33321742e-08
-2.41399278e-04 9.46650902e-03]]
|
[[ 3.06933574e+02 8.80263496e+01 1.05695672e+02 2.53622023e+00
-5.68262063e-01 -1.88934450e-01]
[ 8.80263496e+01 2.98868704e+02 1.01790343e+02 -1.43474154e+00
-6.08260788e-01 -2.26252935e-01]
[ 1.05695672e+02 1.01790343e+02 3.98441446e+02 3.50165867e-01
-5.77829367e-01 -2.32358330e-01]
[ 2.53622023e+00 -1.43474154e+00 3.50165867e-01 7.53104358e+01
0.00000000e+00 0.00000000e+00]
[-5.68262063e-01 -6.08260788e-01 -5.77829367e-01 0.00000000e+00
7.55826087e+01 1.92805683e+00]
[-1.88934450e-01 -2.26252935e-01 -2.32358330e-01 0.00000000e+00
1.92805683e+00 1.05684978e+02]]
|
[[ 3.06933574e+02 8.80263496e+01 1.05695672e+02 2.53622023e+00
-5.68262063e-01 -1.88934450e-01]
[ 8.80263496e+01 2.98868704e+02 1.01790343e+02 -1.43474154e+00
-6.08260788e-01 -2.26252935e-01]
[ 1.05695672e+02 1.01790343e+02 3.98441446e+02 3.50165867e-01
-5.77829367e-01 -2.32358330e-01]
[ 2.53622023e+00 -1.43474154e+00 3.50165867e-01 7.53104358e+01
0.00000000e+00 0.00000000e+00]
[-5.68262063e-01 -6.08260788e-01 -5.77829367e-01 0.00000000e+00
7.55826087e+01 1.92805683e+00]
[-1.88934450e-01 -2.26252935e-01 -2.32358330e-01 0.00000000e+00
1.92805683e+00 1.05684978e+02]]
|
mp-10015
|
SiOs
| 2
| 221
| 25.952539
|
Full Formula (Si1 Os1)
Reduced Formula: SiOs
abc : 2.960692 2.960692 2.960692
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Si 0.5 0.5 0.5
1 Os 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_SiOs
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.96069235
_cell_length_b 2.96069235
_cell_length_c 2.96069235
_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 SiOs
_chemical_formula_sum 'Si1 Os1'
_cell_volume 25.9525385382
_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
Si Si1 1 0.500000 0.500000 0.500000 0 . 1
Os Os2 1 0.000000 0.000000 0.000000 0 . 1
|
Si1 Os1
1.0
2.960692 0.000000 0.000000
0.000000 2.960692 0.000000
0.000000 0.000000 2.960692
Si Os
1 1
direct
0.500000 0.500000 0.500000 Si
0.000000 0.000000 0.000000 Os
| 0.756489
| 120.962289
| 130.112955
| 139.263621
| 295.077545
| 295.077545
| 295.077545
| 0.30778
|
[[ 0.00199594 -0.00043315 -0.00043314 0. 0. 0. ]
[-0.00043315 0.00199594 -0.00043315 0. 0. 0. ]
[-0.00043314 -0.00043315 0.00199594 0. 0. 0. ]
[ 0. 0. 0. 0.01053961 0. 0. ]
[ 0. 0. 0. 0. 0.01053963 0. ]
[ 0. 0. 0. 0. 0. 0.01053962]]
|
[[569.52912769 157.85174897 157.85140728 0. 0.
0. ]
[157.85174897 569.52962952 157.85159594 0. 0.
0. ]
[157.85140728 157.85159594 569.5296433 0. 0.
0. ]
[ 0. 0. 0. 94.88014743 0.
0. ]
[ 0. 0. 0. 0. 94.87999745
0. ]
[ 0. 0. 0. 0. 0.
94.88007803]]
|
[[569.52912769 157.85174897 157.85140728 0. 0.
0. ]
[157.85174897 569.52962952 157.85159594 0. 0.
0. ]
[157.85140728 157.85159594 569.5296433 0. 0.
0. ]
[ 0. 0. 0. 94.88014743 0.
0. ]
[ 0. 0. 0. 0. 94.87999745
0. ]
[ 0. 0. 0. 0. 0.
94.88007803]]
|
mp-10021
|
Ga
| 4
| 63
| 76.721433
|
Full Formula (Ga4)
Reduced Formula: Ga
abc : 2.803229 8.137928 3.363135
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- -------- ----
0 Ga 0 0.133997 0.25
1 Ga 0 0.866003 0.75
2 Ga 0.5 0.633997 0.25
3 Ga 0.5 0.366003 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_Ga
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 2.8032287
_cell_length_b 8.13792818
_cell_length_c 3.36313518
_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 Ga
_chemical_formula_sum Ga4
_cell_volume 76.7214332896
_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
Ga Ga1 1 0.000000 0.133997 0.250000 0 . 1
Ga Ga2 1 0.000000 0.866003 0.750000 0 . 1
Ga Ga3 1 0.500000 0.633997 0.250000 0 . 1
Ga Ga4 1 0.500000 0.366003 0.750000 0 . 1
|
Ga4
1.0
2.803229 0.000000 0.000000
0.000000 8.137928 0.000000
0.000000 0.000000 3.363135
Ga
4
direct
0.000000 0.133997 0.250000 Ga
0.000000 0.866003 0.750000 Ga
0.500000 0.633997 0.250000 Ga
0.500000 0.366003 0.750000 Ga
| 2.376805
| 12.205989
| 15.101901
| 17.997812
| 49.025963
| 49.13067
| 49.235377
| 0.360593
|
[[ 0.02164714 -0.00520726 -0.00852524 0. 0. 0. ]
[-0.00520726 0.01955794 -0.00854749 0. 0. 0. ]
[-0.00852524 -0.00854749 0.02375227 0. 0. 0. ]
[ 0. 0. 0. 0.05026291 0. 0. ]
[ 0. 0. 0. 0. 0.21017111 0. ]
[ 0. 0. 0. 0. 0. 0.03288449]]
|
[[69.28798775 34.78750152 37.38770853 0. 0. 0. ]
[34.78750152 78.13789941 40.60474945 0. 0. 0. ]
[37.38770853 40.60474945 70.13259067 0. 0. 0. ]
[ 0. 0. 0. 19.89538424 0. 0. ]
[ 0. 0. 0. 0. 4.75802777 0. ]
[ 0. 0. 0. 0. 0. 30.40947718]]
|
[[70.13259067 40.60474945 37.38770853 0. 0. 0. ]
[40.60474945 78.13789941 34.78750152 0. 0. 0. ]
[37.38770853 34.78750152 69.28798775 0. 0. 0. ]
[ 0. 0. 0. 30.40947718 0. 0. ]
[ 0. 0. 0. 0. 4.75802777 0. ]
[ 0. 0. 0. 0. 0. 19.89538424]]
|
mp-10025
|
SiRu2
| 12
| 62
| 160.300999
|
Full Formula (Si4 Ru8)
Reduced Formula: SiRu2
abc : 4.037706 5.321360 7.460689
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Si 0.25 0.798239 0.401511
1 Si 0.75 0.201761 0.598489
2 Si 0.25 0.298239 0.098489
3 Si 0.75 0.701761 0.901511
4 Ru 0.75 0.01409 0.288438
5 Ru 0.25 0.98591 0.711562
6 Ru 0.75 0.51409 0.211562
7 Ru 0.25 0.48591 0.788438
8 Ru 0.25 0.333422 0.434959
9 Ru 0.75 0.666578 0.565041
10 Ru 0.25 0.833422 0.065041
11 Ru 0.75 0.166578 0.934959
|
#\#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_SiRu2
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 4.03770585
_cell_length_b 5.32135999
_cell_length_c 7.46068859
_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 SiRu2
_chemical_formula_sum 'Si4 Ru8'
_cell_volume 160.300999362
_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 0.250000 0.798239 0.401511 0 . 1
Si Si2 1 0.750000 0.201761 0.598489 0 . 1
Si Si3 1 0.250000 0.298239 0.098489 0 . 1
Si Si4 1 0.750000 0.701761 0.901511 0 . 1
Ru Ru5 1 0.750000 0.014090 0.288438 0 . 1
Ru Ru6 1 0.250000 0.985910 0.711562 0 . 1
Ru Ru7 1 0.750000 0.514090 0.211562 0 . 1
Ru Ru8 1 0.250000 0.485910 0.788438 0 . 1
Ru Ru9 1 0.250000 0.333422 0.434959 0 . 1
Ru Ru10 1 0.750000 0.666578 0.565041 0 . 1
Ru Ru11 1 0.250000 0.833422 0.065041 0 . 1
Ru Ru12 1 0.750000 0.166578 0.934959 0 . 1
|
Si4 Ru8
1.0
4.037706 0.000000 0.000000
0.000000 5.321360 0.000000
0.000000 0.000000 7.460689
Si Ru
4 8
direct
0.250000 0.798239 0.401511 Si
0.750000 0.201761 0.598489 Si
0.250000 0.298239 0.098489 Si
0.750000 0.701761 0.901511 Si
0.750000 0.014090 0.288438 Ru
0.250000 0.985910 0.711562 Ru
0.750000 0.514090 0.211562 Ru
0.250000 0.485910 0.788438 Ru
0.250000 0.333422 0.434959 Ru
0.750000 0.666578 0.565041 Ru
0.250000 0.833422 0.065041 Ru
0.750000 0.166578 0.934959 Ru
| 0.19693
| 100.110773
| 101.947798
| 103.784823
| 255.055257
| 256.768081
| 258.480904
| 0.324682
|
[[ 0.00410214 -0.0012722 -0.00110899 0. 0. 0. ]
[-0.0012722 0.00369167 -0.0013863 0. 0. 0. ]
[-0.00110899 -0.0013863 0.0036619 0. 0. 0. ]
[ 0. 0. 0. 0.00832558 0. 0. ]
[ 0. 0. 0. 0. 0.00797174 0. ]
[ 0. 0. 0. 0. 0. 0.01334974]]
|
[[349.37677662 186.67131003 176.47591881 0. 0.
0. ]
[186.67131003 415.509772 213.8340145 0. 0.
0. ]
[176.47591881 213.8340145 407.47910165 0. 0.
0. ]
[ 0. 0. 0. 120.11174096 0.
0. ]
[ 0. 0. 0. 0. 125.44309735
0. ]
[ 0. 0. 0. 0. 0.
74.90780798]]
|
[[407.47910165 176.47591881 213.8340145 0. 0.
0. ]
[176.47591881 349.37677662 186.67131003 0. 0.
0. ]
[213.8340145 186.67131003 415.509772 0. 0.
0. ]
[ 0. 0. 0. 74.90780798 0.
0. ]
[ 0. 0. 0. 0. 120.11174096
0. ]
[ 0. 0. 0. 0. 0.
125.44309735]]
|
mp-10037
|
AlCo3C
| 5
| 221
| 51.574959
|
Full Formula (Al1 Co3 C1)
Reduced Formula: AlCo3C
abc : 3.722314 3.722314 3.722314
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Al 0 0 0
1 Co 0 0.5 0.5
2 Co 0.5 0 0.5
3 Co 0.5 0.5 0
4 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_AlCo3C
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.72231365
_cell_length_b 3.72231365
_cell_length_c 3.72231365
_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 AlCo3C
_chemical_formula_sum 'Al1 Co3 C1'
_cell_volume 51.5749593941
_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 0.000000 0.000000 0 . 1
Co Co2 1 0.000000 0.500000 0.500000 0 . 1
Co Co3 1 0.500000 0.000000 0.500000 0 . 1
Co Co4 1 0.500000 0.500000 0.000000 0 . 1
C C5 1 0.500000 0.500000 0.500000 0 . 1
|
Al1 Co3 C1
1.0
3.722314 0.000000 0.000000
0.000000 3.722314 0.000000
0.000000 0.000000 3.722314
Al Co C
1 3 1
direct
0.000000 0.000000 0.000000 Al
0.000000 0.500000 0.500000 Co
0.500000 0.000000 0.500000 Co
0.500000 0.500000 0.000000 Co
0.500000 0.500000 0.500000 C
| 0.420936
| 111.795761
| 116.501644
| 121.207527
| 234.45451
| 234.45451
| 234.45451
| 0.286852
|
[[ 0.00249419 -0.00053622 -0.00053623 0. 0. 0. ]
[-0.00053622 0.00249421 -0.00053623 0. 0. 0. ]
[-0.00053623 -0.00053623 0.00249418 0. 0. 0. ]
[ 0. 0. 0. 0.01086758 0. 0. ]
[ 0. 0. 0. 0. 0.01086757 0. ]
[ 0. 0. 0. 0. 0. 0.01086758]]
|
[[454.44599765 124.45737521 124.46029378 0. 0.
0. ]
[124.45737521 454.44309243 124.45872283 0. 0.
0. ]
[124.46029378 124.45872283 454.44871318 0. 0.
0. ]
[ 0. 0. 0. 92.01683938 0.
0. ]
[ 0. 0. 0. 0. 92.01687859
0. ]
[ 0. 0. 0. 0. 0.
92.01678211]]
|
[[454.44599765 124.45737521 124.46029378 0. 0.
0. ]
[124.45737521 454.44309243 124.45872283 0. 0.
0. ]
[124.46029378 124.45872283 454.44871318 0. 0.
0. ]
[ 0. 0. 0. 92.01683938 0.
0. ]
[ 0. 0. 0. 0. 92.01687859
0. ]
[ 0. 0. 0. 0. 0.
92.01678211]]
|
mp-10063
|
CdSnSb2
| 16
| 122
| 580.17694
|
Full Formula (Cd4 Sn4 Sb8)
Reduced Formula: CdSnSb2
abc : 6.644504 6.644504 13.141208
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- -----
0 Cd 0 0.5 0.75
1 Cd 0 0 0.5
2 Cd 0.5 0 0.25
3 Cd 0.5 0.5 0
4 Sn 0.5 0 0.75
5 Sn 0.5 0.5 0.5
6 Sn 0 0.5 0.25
7 Sn 0 0 0
8 Sb 0.75 0.748133 0.875
9 Sb 0.248133 0.75 0.625
10 Sb 0.751867 0.25 0.625
11 Sb 0.25 0.251867 0.875
12 Sb 0.25 0.248133 0.375
13 Sb 0.748133 0.25 0.125
14 Sb 0.251867 0.75 0.125
15 Sb 0.75 0.751867 0.375
|
#\#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_CdSnSb2
_symmetry_space_group_name_H-M I-42d
_cell_length_a 6.64450418
_cell_length_b 6.64450418
_cell_length_c 13.14120848
_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 122
_chemical_formula_structural CdSnSb2
_chemical_formula_sum 'Cd4 Sn4 Sb8'
_cell_volume 580.176940096
_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
Cd Cd1 1 0.000000 0.500000 0.750000 0 . 1
Cd Cd2 1 0.000000 0.000000 0.500000 0 . 1
Cd Cd3 1 0.500000 0.000000 0.250000 0 . 1
Cd Cd4 1 0.500000 0.500000 0.000000 0 . 1
Sn Sn5 1 0.500000 0.000000 0.750000 0 . 1
Sn Sn6 1 0.500000 0.500000 0.500000 0 . 1
Sn Sn7 1 0.000000 0.500000 0.250000 0 . 1
Sn Sn8 1 0.000000 0.000000 0.000000 0 . 1
Sb Sb9 1 0.750000 0.748133 0.875000 0 . 1
Sb Sb10 1 0.248133 0.750000 0.625000 0 . 1
Sb Sb11 1 0.751867 0.250000 0.625000 0 . 1
Sb Sb12 1 0.250000 0.251867 0.875000 0 . 1
Sb Sb13 1 0.250000 0.248133 0.375000 0 . 1
Sb Sb14 1 0.748133 0.250000 0.125000 0 . 1
Sb Sb15 1 0.251867 0.750000 0.125000 0 . 1
Sb Sb16 1 0.750000 0.751867 0.375000 0 . 1
|
Cd4 Sn4 Sb8
1.0
6.644504 0.000000 0.000000
0.000000 6.644504 0.000000
0.000000 0.000000 13.141208
Cd Sn Sb
4 4 8
direct
0.000000 0.500000 0.750000 Cd
0.000000 0.000000 0.500000 Cd
0.500000 0.000000 0.250000 Cd
0.500000 0.500000 0.000000 Cd
0.500000 0.000000 0.750000 Sn
0.500000 0.500000 0.500000 Sn
0.000000 0.500000 0.250000 Sn
0.000000 0.000000 0.000000 Sn
0.750000 0.748133 0.875000 Sb
0.248133 0.750000 0.625000 Sb
0.751867 0.250000 0.625000 Sb
0.250000 0.251867 0.875000 Sb
0.250000 0.248133 0.375000 Sb
0.748133 0.250000 0.125000 Sb
0.251867 0.750000 0.125000 Sb
0.750000 0.751867 0.375000 Sb
| 0.629264
| 16.692188
| 17.74241
| 18.792631
| 36.23157
| 36.233286
| 36.235001
| 0.28952
|
[[ 0.03156661 -0.01112715 -0.01137675 0. 0. 0. ]
[-0.01112715 0.03156643 -0.01137701 0. 0. 0. ]
[-0.01137675 -0.01137701 0.03222903 0. 0. 0. ]
[ 0. 0. 0. 0.04220932 0. 0. ]
[ 0. 0. 0. 0. 0.04220916 0. ]
[ 0. 0. 0. 0. 0. 0.04279886]]
|
[[52.00996116 28.58763431 28.4509362 0. 0. 0. ]
[28.58763431 52.01065505 28.45137549 0. 0. 0. ]
[28.4509362 28.45137549 51.11450006 0. 0. 0. ]
[ 0. 0. 0. 23.69145212 0. 0. ]
[ 0. 0. 0. 0. 23.69154011 0. ]
[ 0. 0. 0. 0. 0. 23.36510772]]
|
[[52.00996116 28.58763431 28.4509362 0. 0. 0. ]
[28.58763431 52.01065505 28.45137549 0. 0. 0. ]
[28.4509362 28.45137549 51.11450006 0. 0. 0. ]
[ 0. 0. 0. 23.69145212 0. 0. ]
[ 0. 0. 0. 0. 23.69154011 0. ]
[ 0. 0. 0. 0. 0. 23.36510772]]
|
mp-101
|
Ir
| 4
| 225
| 58.258386
|
Full Formula (Ir4)
Reduced Formula: Ir
abc : 3.876616 3.876616 3.876616
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Ir 0 0 0
1 Ir 0 0.5 0.5
2 Ir 0.5 0 0.5
3 Ir 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_Ir
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 3.87661629
_cell_length_b 3.87661629
_cell_length_c 3.87661629
_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 Ir
_chemical_formula_sum Ir4
_cell_volume 58.2583860619
_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
Ir Ir1 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 0.000000 0.500000 0 . 1
Ir Ir4 1 0.500000 0.500000 0.000000 0 . 1
|
Ir4
1.0
3.876616 0.000000 0.000000
0.000000 3.876616 0.000000
0.000000 0.000000 3.876616
Ir
4
direct
0.000000 0.000000 0.000000 Ir
0.000000 0.500000 0.500000 Ir
0.500000 0.000000 0.500000 Ir
0.500000 0.500000 0.000000 Ir
| 0.17454
| 212.791804
| 216.505869
| 220.219935
| 346.322761
| 346.322761
| 346.322761
| 0.241326
|
[[ 0.00225312 -0.00064531 -0.00064531 0. 0. 0. ]
[-0.00064531 0.00225312 -0.00064531 0. 0. 0. ]
[-0.00064531 -0.00064531 0.00225312 0. 0. 0. ]
[ 0. 0. 0. 0.0039678 0. 0. ]
[ 0. 0. 0. 0. 0.0039678 0. ]
[ 0. 0. 0. 0. 0. 0.0039678 ]]
|
[[576.3314487 231.31771069 231.31818523 0. 0.
0. ]
[231.31771069 576.33202726 231.31840299 0. 0.
0. ]
[231.31818523 231.31840299 576.33277782 0. 0.
0. ]
[ 0. 0. 0. 252.02855817 0.
0. ]
[ 0. 0. 0. 0. 252.02857686
0. ]
[ 0. 0. 0. 0. 0.
252.0285533 ]]
|
[[576.3314487 231.31771069 231.31818523 0. 0.
0. ]
[231.31771069 576.33202726 231.31840299 0. 0.
0. ]
[231.31818523 231.31840299 576.33277782 0. 0.
0. ]
[ 0. 0. 0. 252.02855817 0.
0. ]
[ 0. 0. 0. 0. 252.02857686
0. ]
[ 0. 0. 0. 0. 0.
252.0285533 ]]
|
mp-10125
|
SbIr
| 4
| 194
| 80.054967
|
Full Formula (Sb2 Ir2)
Reduced Formula: SbIr
abc : 4.063084 4.063085 5.599457
angles: 90.000000 90.000000 119.999993
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 Sb 0.666667 0.333333 0.75
1 Sb 0.333333 0.666667 0.25
2 Ir 0 0 0.5
3 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_SbIr
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.06308427
_cell_length_b 4.06308461412
_cell_length_c 5.59945738
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999728
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural SbIr
_chemical_formula_sum 'Sb2 Ir2'
_cell_volume 80.0549671203
_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
Sb Sb1 1 0.666667 0.333333 0.750000 0 . 1
Sb Sb2 1 0.333333 0.666667 0.250000 0 . 1
Ir Ir3 1 0.000000 0.000000 0.500000 0 . 1
Ir Ir4 1 0.000000 0.000000 0.000000 0 . 1
|
Sb2 Ir2
1.0
4.063084 0.000000 0.000000
-2.031542 3.518735 0.000000
0.000000 0.000000 5.599457
Sb Ir
2 2
direct
0.666667 0.333333 0.750000 Sb
0.333333 0.666667 0.250000 Sb
0.000000 0.000000 0.500000 Ir
0.000000 0.000000 0.000000 Ir
| 0.591712
| 55.983343
| 59.24541
| 62.507476
| 159.560745
| 160.280886
| 161.001027
| 0.335456
|
[[ 7.78604746e-03 -4.33997101e-03 -1.09300286e-03 0.00000000e+00
0.00000000e+00 1.28845697e-05]
[-4.33997101e-03 7.67499484e-03 -1.07364349e-03 0.00000000e+00
0.00000000e+00 -1.51490557e-05]
[-1.09300286e-03 -1.07364349e-03 3.81939805e-03 0.00000000e+00
0.00000000e+00 7.42280944e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.51617418e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.51465869e-02 0.00000000e+00]
[ 1.28845697e-05 -1.51490557e-05 7.42280944e-07 0.00000000e+00
0.00000000e+00 2.46212075e-02]]
|
[[ 2.20061425e+02 1.38701519e+02 1.01964699e+02 0.00000000e+00
0.00000000e+00 -3.28938450e-02]
[ 1.38701519e+02 2.23048213e+02 1.02391887e+02 0.00000000e+00
0.00000000e+00 6.15671217e-02]
[ 1.01964699e+02 1.02391887e+02 3.19783399e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.59554827e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.60214742e+01 0.00000000e+00]
[-3.28938450e-02 6.15671217e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.06154473e+01]]
|
[[ 2.20061425e+02 1.38701519e+02 1.01964699e+02 0.00000000e+00
0.00000000e+00 -3.28938450e-02]
[ 1.38701519e+02 2.23048213e+02 1.02391887e+02 0.00000000e+00
0.00000000e+00 6.15671217e-02]
[ 1.01964699e+02 1.02391887e+02 3.19783399e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.59554827e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.60214742e+01 0.00000000e+00]
[-3.28938450e-02 6.15671217e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.06154473e+01]]
|
mp-10154
|
MnSbIr
| 12
| 216
| 228.873769
|
Full Formula (Mn4 Sb4 Ir4)
Reduced Formula: MnSbIr
abc : 6.116909 6.116909 6.116909
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Mn 0.5 0 0
1 Mn 0.5 0.5 0.5
2 Mn 0 0 0.5
3 Mn 0 0.5 0
4 Sb 0 0 0
5 Sb 0 0.5 0.5
6 Sb 0.5 0 0.5
7 Sb 0.5 0.5 0
8 Ir 0.25 0.75 0.75
9 Ir 0.25 0.25 0.25
10 Ir 0.75 0.75 0.25
11 Ir 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_MnSbIr
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.11690882
_cell_length_b 6.11690882
_cell_length_c 6.11690882
_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 MnSbIr
_chemical_formula_sum 'Mn4 Sb4 Ir4'
_cell_volume 228.873768531
_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 0.500000 0.000000 0.000000 0 . 1
Mn Mn2 1 0.500000 0.500000 0.500000 0 . 1
Mn Mn3 1 0.000000 0.000000 0.500000 0 . 1
Mn Mn4 1 0.000000 0.500000 0.000000 0 . 1
Sb Sb5 1 0.000000 0.000000 0.000000 0 . 1
Sb Sb6 1 0.000000 0.500000 0.500000 0 . 1
Sb Sb7 1 0.500000 0.000000 0.500000 0 . 1
Sb Sb8 1 0.500000 0.500000 0.000000 0 . 1
Ir Ir9 1 0.250000 0.750000 0.750000 0 . 1
Ir Ir10 1 0.250000 0.250000 0.250000 0 . 1
Ir Ir11 1 0.750000 0.750000 0.250000 0 . 1
Ir Ir12 1 0.750000 0.250000 0.750000 0 . 1
|
Mn4 Sb4 Ir4
1.0
6.116909 0.000000 0.000000
0.000000 6.116909 0.000000
0.000000 0.000000 6.116909
Mn Sb Ir
4 4 4
direct
0.500000 0.000000 0.000000 Mn
0.500000 0.500000 0.500000 Mn
0.000000 0.000000 0.500000 Mn
0.000000 0.500000 0.000000 Mn
0.000000 0.000000 0.000000 Sb
0.000000 0.500000 0.500000 Sb
0.500000 0.000000 0.500000 Sb
0.500000 0.500000 0.000000 Sb
0.250000 0.750000 0.750000 Ir
0.250000 0.250000 0.250000 Ir
0.750000 0.750000 0.250000 Ir
0.750000 0.250000 0.750000 Ir
| 0.109313
| 39.747198
| 40.181671
| 40.616145
| 131.974615
| 131.97486
| 131.975106
| 0.361794
|
[[ 0.0107858 -0.00412026 -0.0041252 0. 0. 0. ]
[-0.00412026 0.01077584 -0.00413005 0. 0. 0. ]
[-0.0041252 -0.00413005 0.01076659 0. 0. 0. ]
[ 0. 0. 0. 0.0220634 0. 0. ]
[ 0. 0. 0. 0. 0.02206336 0. ]
[ 0. 0. 0. 0. 0. 0.02206327]]
|
[[176.45558762 109.47766518 109.60405906 0. 0.
0. ]
[109.47766518 176.71827437 109.73500345 0. 0.
0. ]
[109.60405906 109.73500345 176.96863776 0. 0.
0. ]
[ 0. 0. 0. 45.32392864 0.
0. ]
[ 0. 0. 0. 0. 45.3240029
0. ]
[ 0. 0. 0. 0. 0.
45.32420147]]
|
[[176.45558762 109.47766518 109.60405906 0. 0.
0. ]
[109.47766518 176.71827437 109.73500345 0. 0.
0. ]
[109.60405906 109.73500345 176.96863776 0. 0.
0. ]
[ 0. 0. 0. 45.32392864 0.
0. ]
[ 0. 0. 0. 0. 45.3240029
0. ]
[ 0. 0. 0. 0. 0.
45.32420147]]
|
mp-10172
|
Na
| 2
| 194
| 73.91865
|
Full Formula (Na2)
Reduced Formula: Na
abc : 3.743392 3.743393 6.091058
angles: 90.000000 90.000000 120.000010
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Na 0.333333 0.666667 0.25
1 Na 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_Na
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.74339209
_cell_length_b 3.7433926525
_cell_length_c 6.09105762
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000003778
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Na
_chemical_formula_sum Na2
_cell_volume 73.9186497101
_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 0.333333 0.666667 0.250000 0 . 1
Na Na2 1 0.666667 0.333333 0.750000 0 . 1
|
Na2
1.0
3.743392 0.000000 0.000000
-1.871697 3.241873 0.000000
0.000000 0.000000 6.091058
Na
2
direct
0.333333 0.666667 0.250000 Na
0.666667 0.333333 0.750000 Na
| 0.700489
| 3.278203
| 3.507027
| 3.735852
| 8.724797
| 8.735581
| 8.746365
| 0.322959
|
[[ 0.08665452 -0.03362598 -0.01330238 0. 0. 0. ]
[-0.03362598 0.08874304 -0.01460765 0. 0. 0. ]
[-0.01330238 -0.01460765 0.06229031 0. 0. 0. ]
[ 0. 0. 0. 0.32658459 0. 0. ]
[ 0. 0. 0. 0. 0.3499901 0. ]
[ 0. 0. 0. 0. 0. 0.44968579]]
|
[[14.70853361 6.3348452 4.62665478 0. 0. 0. ]
[ 6.3348452 14.44930254 4.74132969 0. 0. 0. ]
[ 4.62665478 4.74132969 18.15378987 0. 0. 0. ]
[ 0. 0. 0. 3.06199385 0. 0. ]
[ 0. 0. 0. 0. 2.85722368 0. ]
[ 0. 0. 0. 0. 0. 2.22377494]]
|
[[14.70853361 6.3348452 4.62665478 0. 0. 0. ]
[ 6.3348452 14.44930254 4.74132969 0. 0. 0. ]
[ 4.62665478 4.74132969 18.15378987 0. 0. 0. ]
[ 0. 0. 0. 3.06199385 0. 0. ]
[ 0. 0. 0. 0. 2.85722368 0. ]
[ 0. 0. 0. 0. 0. 2.22377494]]
|
mp-10173
|
Li
| 2
| 194
| 40.523308
|
Full Formula (Li2)
Reduced Formula: Li
abc : 3.065563 3.065562 4.979133
angles: 90.000000 90.000000 119.999996
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Li 0.333333 0.666667 0.25
1 Li 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_Li
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.065563
_cell_length_b 3.06556279406
_cell_length_c 4.97913332
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999991647
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Li
_chemical_formula_sum Li2
_cell_volume 40.5233075296
_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 0.333333 0.666667 0.250000 0 . 1
Li Li2 1 0.666667 0.333333 0.750000 0 . 1
|
Li2
1.0
3.065563 0.000000 0.000000
-1.532781 2.654855 0.000000
0.000000 0.000000 4.979133
Li
2
direct
0.333333 0.666667 0.250000 Li
0.666667 0.333333 0.750000 Li
| 0.341769
| 5.790686
| 5.988476
| 6.186266
| 13.830889
| 13.832295
| 13.8337
| 0.310832
|
[[ 0.05375083 -0.01850166 -0.0109655 0. 0. 0. ]
[-0.01850166 0.05458806 -0.01144112 0. 0. 0. ]
[-0.0109655 -0.01144112 0.0457796 0. 0. 0. ]
[ 0. 0. 0. 0.1746865 0. 0. ]
[ 0. 0. 0. 0. 0.17809188 0. ]
[ 0. 0. 0. 0. 0. 0.25064145]]
|
[[23.58417462 9.68471717 8.06944981 0. 0. 0. ]
[ 9.68471717 23.30859794 8.14498675 0. 0. 0. ]
[ 8.06944981 8.14498675 25.81222389 0. 0. 0. ]
[ 0. 0. 0. 5.7245408 0. 0. ]
[ 0. 0. 0. 0. 5.61507902 0. ]
[ 0. 0. 0. 0. 0. 3.98976309]]
|
[[23.58417462 9.68471717 8.06944981 0. 0. 0. ]
[ 9.68471717 23.30859794 8.14498675 0. 0. 0. ]
[ 8.06944981 8.14498675 25.81222389 0. 0. 0. ]
[ 0. 0. 0. 5.7245408 0. 0. ]
[ 0. 0. 0. 0. 5.61507902 0. ]
[ 0. 0. 0. 0. 0. 3.98976309]]
|
mp-10180
|
Li2SbPd
| 16
| 216
| 261.06944
|
Full Formula (Li8 Sb4 Pd4)
Reduced Formula: Li2SbPd
abc : 6.391243 6.391243 6.391243
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.5 0 0
1 Li 0.25 0.75 0.75
2 Li 0.5 0.5 0.5
3 Li 0.25 0.25 0.25
4 Li 0 0 0.5
5 Li 0.75 0.75 0.25
6 Li 0 0.5 0
7 Li 0.75 0.25 0.75
8 Sb 0 0 0
9 Sb 0 0.5 0.5
10 Sb 0.5 0 0.5
11 Sb 0.5 0.5 0
12 Pd 0.75 0.25 0.25
13 Pd 0.75 0.75 0.75
14 Pd 0.25 0.25 0.75
15 Pd 0.25 0.75 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_Li2SbPd
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.39124323
_cell_length_b 6.39124323
_cell_length_c 6.39124323
_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 Li2SbPd
_chemical_formula_sum 'Li8 Sb4 Pd4'
_cell_volume 261.069439707
_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 0.500000 0.000000 0.000000 0 . 1
Li Li2 1 0.250000 0.750000 0.750000 0 . 1
Li Li3 1 0.500000 0.500000 0.500000 0 . 1
Li Li4 1 0.250000 0.250000 0.250000 0 . 1
Li Li5 1 0.000000 0.000000 0.500000 0 . 1
Li Li6 1 0.750000 0.750000 0.250000 0 . 1
Li Li7 1 0.000000 0.500000 0.000000 0 . 1
Li Li8 1 0.750000 0.250000 0.750000 0 . 1
Sb Sb9 1 0.000000 0.000000 0.000000 0 . 1
Sb Sb10 1 0.000000 0.500000 0.500000 0 . 1
Sb Sb11 1 0.500000 0.000000 0.500000 0 . 1
Sb Sb12 1 0.500000 0.500000 0.000000 0 . 1
Pd Pd13 1 0.750000 0.250000 0.250000 0 . 1
Pd Pd14 1 0.750000 0.750000 0.750000 0 . 1
Pd Pd15 1 0.250000 0.250000 0.750000 0 . 1
Pd Pd16 1 0.250000 0.750000 0.250000 0 . 1
|
Li8 Sb4 Pd4
1.0
6.391243 0.000000 0.000000
0.000000 6.391243 0.000000
0.000000 0.000000 6.391243
Li Sb Pd
8 4 4
direct
0.500000 0.000000 0.000000 Li
0.250000 0.750000 0.750000 Li
0.500000 0.500000 0.500000 Li
0.250000 0.250000 0.250000 Li
0.000000 0.000000 0.500000 Li
0.750000 0.750000 0.250000 Li
0.000000 0.500000 0.000000 Li
0.750000 0.250000 0.750000 Li
0.000000 0.000000 0.000000 Sb
0.000000 0.500000 0.500000 Sb
0.500000 0.000000 0.500000 Sb
0.500000 0.500000 0.000000 Sb
0.750000 0.250000 0.250000 Pd
0.750000 0.750000 0.750000 Pd
0.250000 0.250000 0.750000 Pd
0.250000 0.750000 0.250000 Pd
| 5.040559
| 17.893954
| 26.913507
| 35.933061
| 65.626677
| 65.626677
| 65.626677
| 0.319609
|
[[ 0.03899298 -0.01695636 -0.01695706 0. 0. 0. ]
[-0.01695636 0.03899215 -0.0169566 0. 0. 0. ]
[-0.01695706 -0.0169566 0.03899261 0. 0. 0. ]
[ 0. 0. 0. 0.01854378 0. 0. ]
[ 0. 0. 0. 0. 0.01854164 0. ]
[ 0. 0. 0. 0. 0. 0.01854157]]
|
[[77.54140874 59.66849349 59.6689736 0. 0. 0. ]
[59.66849349 77.54246726 59.66922388 0. 0. 0. ]
[59.6689736 59.66922388 77.5428368 0. 0. 0. ]
[ 0. 0. 0. 53.9264375 0. 0. ]
[ 0. 0. 0. 0. 53.93265007 0. ]
[ 0. 0. 0. 0. 0. 53.9328745 ]]
|
[[77.54140874 59.66849349 59.6689736 0. 0. 0. ]
[59.66849349 77.54246726 59.66922388 0. 0. 0. ]
[59.6689736 59.66922388 77.5428368 0. 0. 0. ]
[ 0. 0. 0. 53.9264375 0. 0. ]
[ 0. 0. 0. 0. 53.93265007 0. ]
[ 0. 0. 0. 0. 0. 53.9328745 ]]
|
mp-10183
|
MgSbPd
| 12
| 216
| 256.696396
|
Full Formula (Mg4 Sb4 Pd4)
Reduced Formula: MgSbPd
abc : 6.355357 6.355357 6.355357
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Mg 0.5 0 0
1 Mg 0.5 0.5 0.5
2 Mg 0 0 0.5
3 Mg 0 0.5 0
4 Sb 0 0 0
5 Sb 0 0.5 0.5
6 Sb 0.5 0 0.5
7 Sb 0.5 0.5 0
8 Pd 0.75 0.25 0.25
9 Pd 0.75 0.75 0.75
10 Pd 0.25 0.25 0.75
11 Pd 0.25 0.75 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_MgSbPd
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.3553566
_cell_length_b 6.3553566
_cell_length_c 6.3553566
_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 MgSbPd
_chemical_formula_sum 'Mg4 Sb4 Pd4'
_cell_volume 256.696396269
_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 0.500000 0.000000 0.000000 0 . 1
Mg Mg2 1 0.500000 0.500000 0.500000 0 . 1
Mg Mg3 1 0.000000 0.000000 0.500000 0 . 1
Mg Mg4 1 0.000000 0.500000 0.000000 0 . 1
Sb Sb5 1 0.000000 0.000000 0.000000 0 . 1
Sb Sb6 1 0.000000 0.500000 0.500000 0 . 1
Sb Sb7 1 0.500000 0.000000 0.500000 0 . 1
Sb Sb8 1 0.500000 0.500000 0.000000 0 . 1
Pd Pd9 1 0.750000 0.250000 0.250000 0 . 1
Pd Pd10 1 0.750000 0.750000 0.750000 0 . 1
Pd Pd11 1 0.250000 0.250000 0.750000 0 . 1
Pd Pd12 1 0.250000 0.750000 0.250000 0 . 1
|
Mg4 Sb4 Pd4
1.0
6.355357 0.000000 0.000000
0.000000 6.355357 0.000000
0.000000 0.000000 6.355357
Mg Sb Pd
4 4 4
direct
0.500000 0.000000 0.000000 Mg
0.500000 0.500000 0.500000 Mg
0.000000 0.000000 0.500000 Mg
0.000000 0.500000 0.000000 Mg
0.000000 0.000000 0.000000 Sb
0.000000 0.500000 0.500000 Sb
0.500000 0.000000 0.500000 Sb
0.500000 0.500000 0.000000 Sb
0.750000 0.250000 0.250000 Pd
0.750000 0.750000 0.750000 Pd
0.250000 0.250000 0.750000 Pd
0.250000 0.750000 0.250000 Pd
| 0.159063
| 28.457826
| 28.910485
| 29.363145
| 80.659079
| 80.659079
| 80.659079
| 0.339913
|
[[ 0.01570154 -0.00578454 -0.00578439 0. 0. 0. ]
[-0.00578454 0.01570186 -0.00578461 0. 0. 0. ]
[-0.00578439 -0.00578461 0.01570154 0. 0. 0. ]
[ 0. 0. 0. 0.02992657 0. 0. ]
[ 0. 0. 0. 0. 0.0299135 0. ]
[ 0. 0. 0. 0. 0. 0.0299139 ]]
|
[[111.68708946 65.14501365 65.14523463 0. 0.
0. ]
[ 65.14501365 111.68577605 65.14539952 0. 0.
0. ]
[ 65.14523463 65.14539952 111.6875497 0. 0.
0. ]
[ 0. 0. 0. 33.41512653 0.
0. ]
[ 0. 0. 0. 0. 33.42972767
0. ]
[ 0. 0. 0. 0. 0.
33.42928083]]
|
[[111.68708946 65.14501365 65.14523463 0. 0.
0. ]
[ 65.14501365 111.68577605 65.14539952 0. 0.
0. ]
[ 65.14523463 65.14539952 111.6875497 0. 0.
0. ]
[ 0. 0. 0. 33.41512653 0.
0. ]
[ 0. 0. 0. 0. 33.42972767
0. ]
[ 0. 0. 0. 0. 0.
33.42928083]]
|
mp-10184
|
MgSbPt
| 12
| 216
| 256.798921
|
Full Formula (Mg4 Sb4 Pt4)
Reduced Formula: MgSbPt
abc : 6.356203 6.356203 6.356203
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Mg 0 0 0.5
1 Mg 0 0.5 0
2 Mg 0.5 0 0
3 Mg 0.5 0.5 0.5
4 Sb 0 0 0
5 Sb 0 0.5 0.5
6 Sb 0.5 0 0.5
7 Sb 0.5 0.5 0
8 Pt 0.75 0.25 0.25
9 Pt 0.75 0.75 0.75
10 Pt 0.25 0.25 0.75
11 Pt 0.25 0.75 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_MgSbPt
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.3562026
_cell_length_b 6.3562026
_cell_length_c 6.3562026
_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 MgSbPt
_chemical_formula_sum 'Mg4 Sb4 Pt4'
_cell_volume 256.79892115
_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 0.500000 0 . 1
Mg Mg2 1 0.000000 0.500000 0.000000 0 . 1
Mg Mg3 1 0.500000 0.000000 0.000000 0 . 1
Mg Mg4 1 0.500000 0.500000 0.500000 0 . 1
Sb Sb5 1 0.000000 0.000000 0.000000 0 . 1
Sb Sb6 1 0.000000 0.500000 0.500000 0 . 1
Sb Sb7 1 0.500000 0.000000 0.500000 0 . 1
Sb Sb8 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt9 1 0.750000 0.250000 0.250000 0 . 1
Pt Pt10 1 0.750000 0.750000 0.750000 0 . 1
Pt Pt11 1 0.250000 0.250000 0.750000 0 . 1
Pt Pt12 1 0.250000 0.750000 0.250000 0 . 1
|
Mg4 Sb4 Pt4
1.0
6.356203 0.000000 0.000000
0.000000 6.356203 0.000000
0.000000 0.000000 6.356203
Mg Sb Pt
4 4 4
direct
0.000000 0.000000 0.500000 Mg
0.000000 0.500000 0.000000 Mg
0.500000 0.000000 0.000000 Mg
0.500000 0.500000 0.500000 Mg
0.000000 0.000000 0.000000 Sb
0.000000 0.500000 0.500000 Sb
0.500000 0.000000 0.500000 Sb
0.500000 0.500000 0.000000 Sb
0.750000 0.250000 0.250000 Pt
0.750000 0.750000 0.750000 Pt
0.250000 0.250000 0.750000 Pt
0.250000 0.750000 0.250000 Pt
| 0.096345
| 34.815523
| 35.150952
| 35.486381
| 88.693143
| 88.693143
| 88.693143
| 0.324963
|
[[ 0.01248519 -0.0043635 -0.00436339 0. 0. 0. ]
[-0.0043635 0.01248523 -0.00436347 0. 0. 0. ]
[-0.00436339 -0.00436347 0.01248512 0. 0. 0. ]
[ 0. 0. 0. 0.02540654 0. 0. ]
[ 0. 0. 0. 0. 0.02540653 0. ]
[ 0. 0. 0. 0. 0. 0.0254065 ]]
|
[[128.26091227 68.90921965 68.90890044 0. 0.
0. ]
[ 68.90921965 128.26100577 68.90930406 0. 0.
0. ]
[ 68.90890044 68.90930406 128.26151817 0. 0.
0. ]
[ 0. 0. 0. 39.35994644 0.
0. ]
[ 0. 0. 0. 0. 39.35995612
0. ]
[ 0. 0. 0. 0. 0.
39.35999887]]
|
[[128.26091227 68.90921965 68.90890044 0. 0.
0. ]
[ 68.90921965 128.26100577 68.90930406 0. 0.
0. ]
[ 68.90890044 68.90930406 128.26151817 0. 0.
0. ]
[ 0. 0. 0. 39.35994644 0.
0. ]
[ 0. 0. 0. 0. 39.35995612
0. ]
[ 0. 0. 0. 0. 0.
39.35999887]]
|
mp-102
|
Co
| 4
| 225
| 43.685532
|
Full Formula (Co4)
Reduced Formula: Co
abc : 3.521918 3.521918 3.521918
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Co 0 0 0
1 Co 0 0.5 0.5
2 Co 0.5 0 0.5
3 Co 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_Co
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 3.52191774
_cell_length_b 3.52191774
_cell_length_c 3.52191774
_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 Co
_chemical_formula_sum Co4
_cell_volume 43.6855315409
_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
Co Co1 1 0.000000 0.000000 0.000000 0 . 1
Co Co2 1 0.000000 0.500000 0.500000 0 . 1
Co Co3 1 0.500000 0.000000 0.500000 0 . 1
Co Co4 1 0.500000 0.500000 0.000000 0 . 1
|
Co4
1.0
3.521918 0.000000 0.000000
0.000000 3.521918 0.000000
0.000000 0.000000 3.521918
Co
4
direct
0.000000 0.000000 0.000000 Co
0.000000 0.500000 0.500000 Co
0.500000 0.000000 0.500000 Co
0.500000 0.500000 0.000000 Co
| 1.112058
| 91.491135
| 101.66548
| 111.839826
| 211.575064
| 211.575064
| 211.575064
| 0.292911
|
[[ 0.00624481 -0.0023346 -0.00233463 0. 0. 0. ]
[-0.0023346 0.00624475 -0.00233468 0. 0. 0. ]
[-0.00233463 -0.00233468 0.00624472 0. 0. 0. ]
[ 0. 0. 0. 0.0067775 0. 0. ]
[ 0. 0. 0. 0. 0.0067775 0. ]
[ 0. 0. 0. 0. 0. 0.00677751]]
|
[[289.27611705 172.72028416 172.72179496 0. 0.
0. ]
[172.72028416 289.28145966 172.72481617 0. 0.
0. ]
[172.72179496 172.72481617 289.28420599 0. 0.
0. ]
[ 0. 0. 0. 147.54693302 0.
0. ]
[ 0. 0. 0. 0. 147.54702522
0. ]
[ 0. 0. 0. 0. 0.
147.54687472]]
|
[[289.27611705 172.72028416 172.72179496 0. 0.
0. ]
[172.72028416 289.28145966 172.72481617 0. 0.
0. ]
[172.72179496 172.72481617 289.28420599 0. 0.
0. ]
[ 0. 0. 0. 147.54693302 0.
0. ]
[ 0. 0. 0. 0. 147.54702522
0. ]
[ 0. 0. 0. 0. 0.
147.54687472]]
|
mp-1020
|
TaRh3
| 4
| 221
| 59.535476
|
Full Formula (Ta1 Rh3)
Reduced Formula: TaRh3
abc : 3.904738 3.904738 3.904738
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Ta 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_TaRh3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.90473841
_cell_length_b 3.90473841
_cell_length_c 3.90473841
_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 TaRh3
_chemical_formula_sum 'Ta1 Rh3'
_cell_volume 59.5354764493
_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
Ta Ta1 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
|
Ta1 Rh3
1.0
3.904738 0.000000 0.000000
0.000000 3.904738 0.000000
0.000000 0.000000 3.904738
Ta Rh
1 3
direct
0.000000 0.000000 0.000000 Ta
0.000000 0.500000 0.500000 Rh
0.500000 0.500000 0.000000 Rh
0.500000 0.000000 0.500000 Rh
| 0.295114
| 148.27295
| 152.648692
| 157.024434
| 260.289475
| 260.289475
| 260.289475
| 0.25472
|
[[ 0.0033571 -0.00103821 -0.00103821 0. 0. 0. ]
[-0.00103821 0.00335707 -0.00103824 0. 0. 0. ]
[-0.00103821 -0.00103824 0.00335703 0. 0. 0. ]
[ 0. 0. 0. 0.00538014 0. 0. ]
[ 0. 0. 0. 0. 0.00538014 0. ]
[ 0. 0. 0. 0. 0. 0.00538015]]
|
[[411.96095756 184.44842188 184.45003805 0. 0.
0. ]
[184.44842188 411.96754289 184.45370476 0. 0.
0. ]
[184.45003805 184.45370476 411.9724486 0. 0.
0. ]
[ 0. 0. 0. 185.86879413 0.
0. ]
[ 0. 0. 0. 0. 185.86862629
0. ]
[ 0. 0. 0. 0. 0.
185.86848614]]
|
[[411.96095756 184.44842188 184.45003805 0. 0.
0. ]
[184.44842188 411.96754289 184.45370476 0. 0.
0. ]
[184.45003805 184.45370476 411.9724486 0. 0.
0. ]
[ 0. 0. 0. 185.86879413 0.
0. ]
[ 0. 0. 0. 0. 185.86862629
0. ]
[ 0. 0. 0. 0. 0.
185.86848614]]
|
mp-10245
|
Hf3(SiCu)4
| 22
| 71
| 326.483639
|
Full Formula (Hf6 Cu8 Si8)
Reduced Formula: Hf3(CuSi)4
abc : 3.922233 6.388954 13.028614
angles: 90.000000 90.000000 90.000000
Sites (22)
# SP a b c
--- ---- --- -------- --------
0 Hf 0 0 0.876189
1 Hf 0 0 0.123811
2 Hf 0 0.5 0
3 Hf 0.5 0.5 0.376189
4 Hf 0.5 0.5 0.623811
5 Hf 0.5 0 0.5
6 Cu 0.5 0.693449 0.829828
7 Cu 0.5 0.693449 0.170172
8 Cu 0.5 0.306551 0.829828
9 Cu 0.5 0.306551 0.170172
10 Cu 0 0.193449 0.329828
11 Cu 0 0.193449 0.670172
12 Cu 0 0.806551 0.329828
13 Cu 0 0.806551 0.670172
14 Si 0.5 0.808421 0
15 Si 0.5 0.191579 0
16 Si 0 0.5 0.784414
17 Si 0 0.5 0.215586
18 Si 0 0.308421 0.5
19 Si 0 0.691579 0.5
20 Si 0.5 0 0.284414
21 Si 0.5 0 0.715586
|
#\#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_Hf3(SiCu)4
_symmetry_space_group_name_H-M Immm
_cell_length_a 3.92223326
_cell_length_b 6.38895426
_cell_length_c 13.02861423
_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 71
_chemical_formula_structural Hf3(SiCu)4
_chemical_formula_sum 'Hf6 Si8 Cu8'
_cell_volume 326.483638737
_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 0.876189 0 . 1
Hf Hf2 1 0.000000 0.000000 0.123811 0 . 1
Hf Hf3 1 0.000000 0.500000 0.000000 0 . 1
Hf Hf4 1 0.500000 0.500000 0.376189 0 . 1
Hf Hf5 1 0.500000 0.500000 0.623811 0 . 1
Hf Hf6 1 0.500000 0.000000 0.500000 0 . 1
Cu Cu7 1 0.500000 0.693449 0.829828 0 . 1
Cu Cu8 1 0.500000 0.693449 0.170172 0 . 1
Cu Cu9 1 0.500000 0.306551 0.829828 0 . 1
Cu Cu10 1 0.500000 0.306551 0.170172 0 . 1
Cu Cu11 1 0.000000 0.193449 0.329828 0 . 1
Cu Cu12 1 0.000000 0.193449 0.670172 0 . 1
Cu Cu13 1 0.000000 0.806551 0.329828 0 . 1
Cu Cu14 1 0.000000 0.806551 0.670172 0 . 1
Si Si15 1 0.500000 0.808421 0.000000 0 . 1
Si Si16 1 0.500000 0.191579 0.000000 0 . 1
Si Si17 1 0.000000 0.500000 0.784414 0 . 1
Si Si18 1 0.000000 0.500000 0.215586 0 . 1
Si Si19 1 0.000000 0.308421 0.500000 0 . 1
Si Si20 1 0.000000 0.691579 0.500000 0 . 1
Si Si21 1 0.500000 0.000000 0.284414 0 . 1
Si Si22 1 0.500000 0.000000 0.715586 0 . 1
|
Hf6 Si8 Cu8
1.0
3.922233 0.000000 0.000000
0.000000 6.388954 0.000000
0.000000 0.000000 13.028614
Hf Cu Si
6 8 8
direct
0.000000 0.000000 0.876189 Hf
0.000000 0.000000 0.123811 Hf
0.000000 0.500000 0.000000 Hf
0.500000 0.500000 0.376189 Hf
0.500000 0.500000 0.623811 Hf
0.500000 0.000000 0.500000 Hf
0.500000 0.693449 0.829828 Cu
0.500000 0.693449 0.170172 Cu
0.500000 0.306551 0.829828 Cu
0.500000 0.306551 0.170172 Cu
0.000000 0.193449 0.329828 Cu
0.000000 0.193449 0.670172 Cu
0.000000 0.806551 0.329828 Cu
0.000000 0.806551 0.670172 Cu
0.500000 0.808421 0.000000 Si
0.500000 0.191579 0.000000 Si
0.000000 0.500000 0.784414 Si
0.000000 0.500000 0.215586 Si
0.000000 0.308421 0.500000 Si
0.000000 0.691579 0.500000 Si
0.500000 0.000000 0.284414 Si
0.500000 0.000000 0.715586 Si
| 0.336648
| 80.197246
| 82.873964
| 85.550681
| 153.260579
| 153.481404
| 153.702229
| 0.2712
|
[[ 0.00573658 -0.00094232 -0.00231938 0. 0. 0. ]
[-0.00094232 0.00387839 -0.00085757 0. 0. 0. ]
[-0.00231938 -0.00085757 0.00514843 0. 0. 0. ]
[ 0. 0. 0. 0.01284538 0. 0. ]
[ 0. 0. 0. 0. 0.00843572 0. ]
[ 0. 0. 0. 0. 0. 0.01588829]]
|
[[237.01695179 84.30233216 120.81921954 0. 0.
0. ]
[ 84.30233216 297.68356538 87.56365759 0. 0.
0. ]
[120.81921954 87.56365759 263.24912198 0. 0.
0. ]
[ 0. 0. 0. 77.84901918 0.
0. ]
[ 0. 0. 0. 0. 118.54349271
0. ]
[ 0. 0. 0. 0. 0.
62.9394184 ]]
|
[[263.24912198 120.81921954 87.56365759 0. 0.
0. ]
[120.81921954 237.01695179 84.30233216 0. 0.
0. ]
[ 87.56365759 84.30233216 297.68356538 0. 0.
0. ]
[ 0. 0. 0. 62.9394184 0.
0. ]
[ 0. 0. 0. 0. 77.84901918
0. ]
[ 0. 0. 0. 0. 0.
118.54349271]]
|
mp-10266
|
ZnFe3C
| 5
| 221
| 53.737544
|
Full Formula (Zn1 Fe3 C1)
Reduced Formula: ZnFe3C
abc : 3.773630 3.773630 3.773630
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Zn 0 0 0
1 Fe 0.5 0 0.5
2 Fe 0 0.5 0.5
3 Fe 0.5 0.5 0
4 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_ZnFe3C
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.77362962
_cell_length_b 3.77362962
_cell_length_c 3.77362962
_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 ZnFe3C
_chemical_formula_sum 'Zn1 Fe3 C1'
_cell_volume 53.7375443256
_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
Zn Zn1 1 0.000000 0.000000 0.000000 0 . 1
Fe Fe2 1 0.500000 0.000000 0.500000 0 . 1
Fe Fe3 1 0.000000 0.500000 0.500000 0 . 1
Fe Fe4 1 0.500000 0.500000 0.000000 0 . 1
C C5 1 0.500000 0.500000 0.500000 0 . 1
|
Zn1 Fe3 C1
1.0
3.773630 0.000000 0.000000
0.000000 3.773630 0.000000
0.000000 0.000000 3.773630
Zn Fe C
1 3 1
direct
0.000000 0.000000 0.000000 Zn
0.500000 0.000000 0.500000 Fe
0.000000 0.500000 0.500000 Fe
0.500000 0.500000 0.000000 Fe
0.500000 0.500000 0.500000 C
| 0.339484
| 101.8199
| 105.276526
| 108.733152
| 213.076984
| 213.076984
| 213.076984
| 0.287894
|
[[ 0.00283492 -0.00063526 -0.00063527 0. 0. 0. ]
[-0.00063526 0.00283491 -0.00063527 0. 0. 0. ]
[-0.00063527 -0.00063527 0.0028349 0. 0. 0. ]
[ 0. 0. 0. 0.01174186 0. 0. ]
[ 0. 0. 0. 0. 0.01174186 0. ]
[ 0. 0. 0. 0. 0. 0.01174189]]
|
[[405.18871614 117.01913055 117.02118307 0. 0.
0. ]
[117.01913055 405.18921707 117.02080149 0. 0.
0. ]
[117.02118307 117.02080149 405.19269445 0. 0.
0. ]
[ 0. 0. 0. 85.16541844 0.
0. ]
[ 0. 0. 0. 0. 85.16535809
0. ]
[ 0. 0. 0. 0. 0.
85.16514667]]
|
[[405.18871614 117.01913055 117.02118307 0. 0.
0. ]
[117.01913055 405.18921707 117.02080149 0. 0.
0. ]
[117.02118307 117.02080149 405.19269445 0. 0.
0. ]
[ 0. 0. 0. 85.16541844 0.
0. ]
[ 0. 0. 0. 0. 85.16535809
0. ]
[ 0. 0. 0. 0. 0.
85.16514667]]
|
mp-1027
|
HfRh3
| 4
| 221
| 61.756975
|
Full Formula (Hf1 Rh3)
Reduced Formula: HfRh3
abc : 3.952714 3.952714 3.952714
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Hf 0 0 0
1 Rh 0.5 0 0.5
2 Rh 0 0.5 0.5
3 Rh 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_HfRh3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.95271351
_cell_length_b 3.95271351
_cell_length_c 3.95271351
_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 HfRh3
_chemical_formula_sum 'Hf1 Rh3'
_cell_volume 61.7569748925
_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
Hf Hf1 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh2 1 0.500000 0.000000 0.500000 0 . 1
Rh Rh3 1 0.000000 0.500000 0.500000 0 . 1
Rh Rh4 1 0.500000 0.500000 0.000000 0 . 1
|
Hf1 Rh3
1.0
3.952714 0.000000 0.000000
0.000000 3.952714 0.000000
0.000000 0.000000 3.952714
Hf Rh
1 3
direct
0.000000 0.000000 0.000000 Hf
0.500000 0.000000 0.500000 Rh
0.000000 0.500000 0.500000 Rh
0.500000 0.500000 0.000000 Rh
| 0.458202
| 111.20934
| 116.304976
| 121.400612
| 219.049912
| 219.049912
| 219.049912
| 0.274444
|
[[ 0.00463297 -0.00155565 -0.00155561 0. 0. 0. ]
[-0.00155565 0.00463299 -0.00155562 0. 0. 0. ]
[-0.00155561 -0.00155562 0.00463297 0. 0. 0. ]
[ 0. 0. 0. 0.00673527 0. 0. ]
[ 0. 0. 0. 0. 0.00673528 0. ]
[ 0. 0. 0. 0. 0. 0.00673529]]
|
[[326.77561924 165.18835661 165.187073 0. 0.
0. ]
[165.18835661 326.77465526 165.18692276 0. 0.
0. ]
[165.187073 165.18692276 326.77422758 0. 0.
0. ]
[ 0. 0. 0. 148.47209531 0.
0. ]
[ 0. 0. 0. 0. 148.47184567
0. ]
[ 0. 0. 0. 0. 0.
148.47173697]]
|
[[326.77561924 165.18835661 165.187073 0. 0.
0. ]
[165.18835661 326.77465526 165.18692276 0. 0.
0. ]
[165.187073 165.18692276 326.77422758 0. 0.
0. ]
[ 0. 0. 0. 148.47209531 0.
0. ]
[ 0. 0. 0. 0. 148.47184567
0. ]
[ 0. 0. 0. 0. 0.
148.47173697]]
|
mp-10270
|
ScCo3C
| 5
| 221
| 55.363449
|
Full Formula (Sc1 Co3 C1)
Reduced Formula: ScCo3C
abc : 3.811311 3.811311 3.811311
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Sc 0 0 0
1 Co 0 0.5 0.5
2 Co 0.5 0 0.5
3 Co 0.5 0.5 0
4 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_ScCo3C
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.81131091
_cell_length_b 3.81131091
_cell_length_c 3.81131091
_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 ScCo3C
_chemical_formula_sum 'Sc1 Co3 C1'
_cell_volume 55.3634485465
_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
Co Co2 1 0.000000 0.500000 0.500000 0 . 1
Co Co3 1 0.500000 0.000000 0.500000 0 . 1
Co Co4 1 0.500000 0.500000 0.000000 0 . 1
C C5 1 0.500000 0.500000 0.500000 0 . 1
|
Sc1 Co3 C1
1.0
3.811311 0.000000 0.000000
0.000000 3.811311 0.000000
0.000000 0.000000 3.811311
Sc Co C
1 3 1
direct
0.000000 0.000000 0.000000 Sc
0.000000 0.500000 0.500000 Co
0.500000 0.000000 0.500000 Co
0.500000 0.500000 0.000000 Co
0.500000 0.500000 0.500000 C
| 0.262171
| 96.247863
| 98.771206
| 101.294549
| 214.478806
| 214.478806
| 214.478806
| 0.300384
|
[[ 0.00307671 -0.00076129 -0.00076128 0. 0. 0. ]
[-0.00076129 0.00307671 -0.00076128 0. 0. 0. ]
[-0.00076128 -0.00076128 0.00307674 0. 0. 0. ]
[ 0. 0. 0. 0.01219907 0. 0. ]
[ 0. 0. 0. 0. 0.01219907 0. ]
[ 0. 0. 0. 0. 0. 0.01219906]]
|
[[388.18122566 127.62913863 127.62705965 0. 0.
0. ]
[127.62913863 388.18240963 127.62791907 0. 0.
0. ]
[127.62705965 127.62791907 388.17738803 0. 0.
0. ]
[ 0. 0. 0. 81.9734603 0.
0. ]
[ 0. 0. 0. 0. 81.97346734
0. ]
[ 0. 0. 0. 0. 0.
81.97351485]]
|
[[388.18122566 127.62913863 127.62705965 0. 0.
0. ]
[127.62913863 388.18240963 127.62791907 0. 0.
0. ]
[127.62705965 127.62791907 388.17738803 0. 0.
0. ]
[ 0. 0. 0. 81.9734603 0.
0. ]
[ 0. 0. 0. 0. 81.97346734
0. ]
[ 0. 0. 0. 0. 0.
81.97351485]]
|
mp-10271
|
ZnCo3C
| 5
| 221
| 52.194865
|
Full Formula (Zn1 Co3 C1)
Reduced Formula: ZnCo3C
abc : 3.737168 3.737168 3.737168
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Zn 0 0 0
1 Co 0 0.5 0.5
2 Co 0.5 0.5 0
3 Co 0.5 0 0.5
4 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_ZnCo3C
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.73716775
_cell_length_b 3.73716775
_cell_length_c 3.73716775
_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 ZnCo3C
_chemical_formula_sum 'Zn1 Co3 C1'
_cell_volume 52.1948648398
_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
Zn Zn1 1 0.000000 0.000000 0.000000 0 . 1
Co Co2 1 0.000000 0.500000 0.500000 0 . 1
Co Co3 1 0.500000 0.500000 0.000000 0 . 1
Co Co4 1 0.500000 0.000000 0.500000 0 . 1
C C5 1 0.500000 0.500000 0.500000 0 . 1
|
Zn1 Co3 C1
1.0
3.737168 0.000000 0.000000
0.000000 3.737168 0.000000
0.000000 0.000000 3.737168
Zn Co C
1 3 1
direct
0.000000 0.000000 0.000000 Zn
0.000000 0.500000 0.500000 Co
0.500000 0.500000 0.000000 Co
0.500000 0.000000 0.500000 Co
0.500000 0.500000 0.500000 C
| 0.39374
| 108.804057
| 113.088107
| 117.372157
| 216.753843
| 216.753843
| 216.753843
| 0.277779
|
[[ 0.00261683 -0.00053949 -0.00053949 0. 0. 0. ]
[-0.00053949 0.00261683 -0.00053949 0. 0. 0. ]
[-0.00053949 -0.00053949 0.00261682 0. 0. 0. ]
[ 0. 0. 0. 0.01110963 0. 0. ]
[ 0. 0. 0. 0. 0.01110963 0. ]
[ 0. 0. 0. 0. 0. 0.01110963]]
|
[[427.96929641 111.14518653 111.14555412 0. 0.
0. ]
[111.14518653 427.96996695 111.14595526 0. 0.
0. ]
[111.14555412 111.14595526 427.97193213 0. 0.
0. ]
[ 0. 0. 0. 90.01202121 0.
0. ]
[ 0. 0. 0. 0. 90.01195902
0. ]
[ 0. 0. 0. 0. 0.
90.01196984]]
|
[[427.96929641 111.14518653 111.14555412 0. 0.
0. ]
[111.14518653 427.96996695 111.14595526 0. 0.
0. ]
[111.14555412 111.14595526 427.97193213 0. 0.
0. ]
[ 0. 0. 0. 90.01202121 0.
0. ]
[ 0. 0. 0. 0. 90.01195902
0. ]
[ 0. 0. 0. 0. 0.
90.01196984]]
|
mp-1029
|
BaF2
| 12
| 225
| 247.603783
|
Full Formula (Ba4 F8)
Reduced Formula: BaF2
abc : 6.279414 6.279414 6.279414
angles: 90.000000 90.000000 90.000000
Sites (12)
# 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 F 0.75 0.25 0.75
5 F 0.75 0.25 0.25
6 F 0.75 0.75 0.25
7 F 0.75 0.75 0.75
8 F 0.25 0.25 0.25
9 F 0.25 0.25 0.75
10 F 0.25 0.75 0.75
11 F 0.25 0.75 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_BaF2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.27941364
_cell_length_b 6.27941364
_cell_length_c 6.27941364
_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 BaF2
_chemical_formula_sum 'Ba4 F8'
_cell_volume 247.603783177
_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
F F5 1 0.750000 0.250000 0.750000 0 . 1
F F6 1 0.750000 0.250000 0.250000 0 . 1
F F7 1 0.750000 0.750000 0.250000 0 . 1
F F8 1 0.750000 0.750000 0.750000 0 . 1
F F9 1 0.250000 0.250000 0.250000 0 . 1
F F10 1 0.250000 0.250000 0.750000 0 . 1
F F11 1 0.250000 0.750000 0.750000 0 . 1
F F12 1 0.250000 0.750000 0.250000 0 . 1
|
Ba4 F8
1.0
6.279414 0.000000 0.000000
0.000000 6.279414 0.000000
0.000000 0.000000 6.279414
Ba F
4 8
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
0.750000 0.250000 0.750000 F
0.750000 0.250000 0.250000 F
0.750000 0.750000 0.250000 F
0.750000 0.750000 0.750000 F
0.250000 0.250000 0.250000 F
0.250000 0.250000 0.750000 F
0.250000 0.750000 0.750000 F
0.250000 0.750000 0.250000 F
| 0.000744
| 24.027202
| 24.02899
| 24.030778
| 54.429552
| 54.429552
| 54.429553
| 0.307581
|
[[ 0.01570923 -0.00479124 -0.00479169 0. 0. 0. ]
[-0.00479124 0.01570751 -0.00479257 0. 0. 0. ]
[-0.00479169 -0.00479257 0.01570663 0. 0. 0. ]
[ 0. 0. 0. 0.04203277 0. 0. ]
[ 0. 0. 0. 0. 0.04203338 0. ]
[ 0. 0. 0. 0. 0. 0.04203282]]
|
[[86.93893903 38.16443207 38.16795025 0. 0. 0. ]
[38.16443207 86.95274284 38.17489365 0. 0. 0. ]
[38.16795025 38.17489365 86.95974089 0. 0. 0. ]
[ 0. 0. 0. 23.7909606 0. 0. ]
[ 0. 0. 0. 0. 23.79061856 0. ]
[ 0. 0. 0. 0. 0. 23.79093027]]
|
[[86.93893903 38.16443207 38.16795025 0. 0. 0. ]
[38.16443207 86.95274284 38.17489365 0. 0. 0. ]
[38.16795025 38.17489365 86.95974089 0. 0. 0. ]
[ 0. 0. 0. 23.7909606 0. 0. ]
[ 0. 0. 0. 0. 23.79061856 0. ]
[ 0. 0. 0. 0. 0. 23.79093027]]
|
mp-103
|
Hf
| 2
| 194
| 45.008401
|
Full Formula (Hf2)
Reduced Formula: Hf
abc : 3.202645 3.202645 5.066935
angles: 90.000000 90.000000 120.000007
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Hf 0.333333 0.666667 0.75
1 Hf 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_Hf
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.20264516
_cell_length_b 3.2026448674
_cell_length_c 5.06693533
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000003022
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Hf
_chemical_formula_sum Hf2
_cell_volume 45.0084012637
_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 0.333333 0.666667 0.750000 0 . 1
Hf Hf2 1 0.666667 0.333333 0.250000 0 . 1
|
Hf2
1.0
3.202645 0.000000 0.000000
-1.601323 2.773572 0.000000
0.000000 0.000000 5.066935
Hf
2
direct
0.333333 0.666667 0.750000 Hf
0.666667 0.333333 0.250000 Hf
| 0.020789
| 55.705574
| 55.819669
| 55.933763
| 107.95592
| 107.972499
| 107.989077
| 0.279507
|
[[ 6.75931773e-03 -1.95603561e-03 -1.65648061e-03 0.00000000e+00
0.00000000e+00 -1.83906290e-05]
[-1.95603561e-03 6.82893144e-03 -1.72057460e-03 0.00000000e+00
0.00000000e+00 -3.78171442e-06]
[-1.65648061e-03 -1.72057460e-03 6.34097238e-03 0.00000000e+00
0.00000000e+00 1.37627576e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.91859363e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.91341659e-02 0.00000000e+00]
[-1.83906290e-05 -3.78171442e-06 1.37627576e-05 0.00000000e+00
0.00000000e+00 1.77544385e-02]]
|
[[ 1.84602383e+02 6.97984993e+01 6.71634643e+01 0.00000000e+00
0.00000000e+00 1.54021060e-01]
[ 6.97984993e+01 1.83572570e+02 6.80446670e+01 0.00000000e+00
0.00000000e+00 5.86543517e-02]
[ 6.71634643e+01 6.80446670e+01 1.93713478e+02 0.00000000e+00
0.00000000e+00 -6.60977133e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.21215115e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.22625343e+01 0.00000000e+00]
[ 1.54021060e-01 5.86543517e-02 -6.60977133e-02 0.00000000e+00
0.00000000e+00 5.63241673e+01]]
|
[[ 1.84602383e+02 6.97984993e+01 6.71634643e+01 0.00000000e+00
0.00000000e+00 1.54021060e-01]
[ 6.97984993e+01 1.83572570e+02 6.80446670e+01 0.00000000e+00
0.00000000e+00 5.86543517e-02]
[ 6.71634643e+01 6.80446670e+01 1.93713478e+02 0.00000000e+00
0.00000000e+00 -6.60977133e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.21215115e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.22625343e+01 0.00000000e+00]
[ 1.54021060e-01 5.86543517e-02 -6.60977133e-02 0.00000000e+00
0.00000000e+00 5.63241673e+01]]
|
mp-1030
|
SbPt7
| 32
| 225
| 523.464626
|
Full Formula (Sb4 Pt28)
Reduced Formula: SbPt7
abc : 8.059271 8.059271 8.059271
angles: 90.000000 90.000000 90.000000
Sites (32)
# SP a b c
--- ---- ---- ---- ----
0 Sb 0 0 0
1 Sb 0 0.5 0.5
2 Sb 0.5 0 0.5
3 Sb 0.5 0.5 0
4 Pt 0 0 0.5
5 Pt 0.75 0 0.25
6 Pt 0 0.75 0.75
7 Pt 0 0.25 0.75
8 Pt 0.75 0 0.75
9 Pt 0.75 0.25 0
10 Pt 0.75 0.75 0
11 Pt 0 0.5 0
12 Pt 0.75 0.5 0.75
13 Pt 0 0.25 0.25
14 Pt 0 0.75 0.25
15 Pt 0.75 0.5 0.25
16 Pt 0.75 0.75 0.5
17 Pt 0.75 0.25 0.5
18 Pt 0.5 0 0
19 Pt 0.25 0 0.75
20 Pt 0.5 0.75 0.25
21 Pt 0.5 0.25 0.25
22 Pt 0.25 0 0.25
23 Pt 0.25 0.25 0.5
24 Pt 0.25 0.75 0.5
25 Pt 0.5 0.5 0.5
26 Pt 0.25 0.5 0.25
27 Pt 0.5 0.25 0.75
28 Pt 0.5 0.75 0.75
29 Pt 0.25 0.5 0.75
30 Pt 0.25 0.75 0
31 Pt 0.25 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_SbPt7
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 8.05927137
_cell_length_b 8.05927137
_cell_length_c 8.05927137
_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 SbPt7
_chemical_formula_sum 'Sb4 Pt28'
_cell_volume 523.464625553
_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 0.000000 0.000000 0.000000 0 . 1
Sb Sb2 1 0.000000 0.500000 0.500000 0 . 1
Sb Sb3 1 0.500000 0.000000 0.500000 0 . 1
Sb Sb4 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt5 1 0.000000 0.000000 0.500000 0 . 1
Pt Pt6 1 0.750000 0.000000 0.250000 0 . 1
Pt Pt7 1 0.000000 0.750000 0.750000 0 . 1
Pt Pt8 1 0.000000 0.250000 0.750000 0 . 1
Pt Pt9 1 0.750000 0.000000 0.750000 0 . 1
Pt Pt10 1 0.750000 0.250000 0.000000 0 . 1
Pt Pt11 1 0.750000 0.750000 0.000000 0 . 1
Pt Pt12 1 0.000000 0.500000 0.000000 0 . 1
Pt Pt13 1 0.750000 0.500000 0.750000 0 . 1
Pt Pt14 1 0.000000 0.250000 0.250000 0 . 1
Pt Pt15 1 0.000000 0.750000 0.250000 0 . 1
Pt Pt16 1 0.750000 0.500000 0.250000 0 . 1
Pt Pt17 1 0.750000 0.750000 0.500000 0 . 1
Pt Pt18 1 0.750000 0.250000 0.500000 0 . 1
Pt Pt19 1 0.500000 0.000000 0.000000 0 . 1
Pt Pt20 1 0.250000 0.000000 0.750000 0 . 1
Pt Pt21 1 0.500000 0.750000 0.250000 0 . 1
Pt Pt22 1 0.500000 0.250000 0.250000 0 . 1
Pt Pt23 1 0.250000 0.000000 0.250000 0 . 1
Pt Pt24 1 0.250000 0.250000 0.500000 0 . 1
Pt Pt25 1 0.250000 0.750000 0.500000 0 . 1
Pt Pt26 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt27 1 0.250000 0.500000 0.250000 0 . 1
Pt Pt28 1 0.500000 0.250000 0.750000 0 . 1
Pt Pt29 1 0.500000 0.750000 0.750000 0 . 1
Pt Pt30 1 0.250000 0.500000 0.750000 0 . 1
Pt Pt31 1 0.250000 0.750000 0.000000 0 . 1
Pt Pt32 1 0.250000 0.250000 0.000000 0 . 1
|
Sb4 Pt28
1.0
8.059271 0.000000 0.000000
0.000000 8.059271 0.000000
0.000000 0.000000 8.059271
Sb Pt
4 28
direct
0.000000 0.000000 0.000000 Sb
0.000000 0.500000 0.500000 Sb
0.500000 0.000000 0.500000 Sb
0.500000 0.500000 0.000000 Sb
0.000000 0.000000 0.500000 Pt
0.750000 0.000000 0.250000 Pt
0.000000 0.750000 0.750000 Pt
0.000000 0.250000 0.750000 Pt
0.750000 0.000000 0.750000 Pt
0.750000 0.250000 0.000000 Pt
0.750000 0.750000 0.000000 Pt
0.000000 0.500000 0.000000 Pt
0.750000 0.500000 0.750000 Pt
0.000000 0.250000 0.250000 Pt
0.000000 0.750000 0.250000 Pt
0.750000 0.500000 0.250000 Pt
0.750000 0.750000 0.500000 Pt
0.750000 0.250000 0.500000 Pt
0.500000 0.000000 0.000000 Pt
0.250000 0.000000 0.750000 Pt
0.500000 0.750000 0.250000 Pt
0.500000 0.250000 0.250000 Pt
0.250000 0.000000 0.250000 Pt
0.250000 0.250000 0.500000 Pt
0.250000 0.750000 0.500000 Pt
0.500000 0.500000 0.500000 Pt
0.250000 0.500000 0.250000 Pt
0.500000 0.250000 0.750000 Pt
0.500000 0.750000 0.750000 Pt
0.250000 0.500000 0.750000 Pt
0.250000 0.750000 0.000000 Pt
0.250000 0.250000 0.000000 Pt
| 1.229673
| 28.561401
| 32.073521
| 35.58564
| 210.312119
| 210.312119
| 210.312119
| 0.427437
|
[[ 0.01915138 -0.00878369 -0.00878265 0. 0. 0. ]
[-0.00878369 0.01915212 -0.00878356 0. 0. 0. ]
[-0.00878265 -0.00878356 0.01915115 0. 0. 0. ]
[ 0. 0. 0. 0.0211072 0. 0. ]
[ 0. 0. 0. 0. 0.02110859 0. ]
[ 0. 0. 0. 0. 0. 0.02110625]]
|
[[234.17600277 198.38000503 198.37815466 0. 0.
0. ]
[198.38000503 234.17763965 198.38061948 0. 0.
0. ]
[198.37815466 198.38061948 234.17786675 0. 0.
0. ]
[ 0. 0. 0. 47.37720325 0.
0. ]
[ 0. 0. 0. 0. 47.37408544
0. ]
[ 0. 0. 0. 0. 0.
47.37933612]]
|
[[234.17600277 198.38000503 198.37815466 0. 0.
0. ]
[198.38000503 234.17763965 198.38061948 0. 0.
0. ]
[198.37815466 198.38061948 234.17786675 0. 0.
0. ]
[ 0. 0. 0. 47.37720325 0.
0. ]
[ 0. 0. 0. 0. 47.37408544
0. ]
[ 0. 0. 0. 0. 0.
47.37933612]]
|
mp-1038
|
MgCu2
| 24
| 227
| 350.280231
|
Full Formula (Mg8 Cu16)
Reduced Formula: MgCu2
abc : 7.049179 7.049179 7.049179
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Mg 0.125 0.125 0.625
1 Mg 0.375 0.375 0.375
2 Mg 0.125 0.625 0.125
3 Mg 0.375 0.875 0.875
4 Mg 0.625 0.125 0.125
5 Mg 0.875 0.375 0.875
6 Mg 0.625 0.625 0.625
7 Mg 0.875 0.875 0.375
8 Cu 0.5 0 0.5
9 Cu 0.5 0.75 0.25
10 Cu 0.25 0 0.25
11 Cu 0.25 0.75 0.5
12 Cu 0.5 0.5 0
13 Cu 0.5 0.25 0.75
14 Cu 0.25 0.5 0.75
15 Cu 0.25 0.25 0
16 Cu 0 0 0
17 Cu 0 0.75 0.75
18 Cu 0.75 0 0.75
19 Cu 0.75 0.75 0
20 Cu 0 0.5 0.5
21 Cu 0 0.25 0.25
22 Cu 0.75 0.5 0.25
23 Cu 0.75 0.25 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_MgCu2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.04917906
_cell_length_b 7.04917906
_cell_length_c 7.04917906
_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 MgCu2
_chemical_formula_sum 'Mg8 Cu16'
_cell_volume 350.280230942
_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
Mg Mg1 1 0.125000 0.125000 0.625000 0 . 1
Mg Mg2 1 0.375000 0.375000 0.375000 0 . 1
Mg Mg3 1 0.125000 0.625000 0.125000 0 . 1
Mg Mg4 1 0.375000 0.875000 0.875000 0 . 1
Mg Mg5 1 0.625000 0.125000 0.125000 0 . 1
Mg Mg6 1 0.875000 0.375000 0.875000 0 . 1
Mg Mg7 1 0.625000 0.625000 0.625000 0 . 1
Mg Mg8 1 0.875000 0.875000 0.375000 0 . 1
Cu Cu9 1 0.500000 0.000000 0.500000 0 . 1
Cu Cu10 1 0.500000 0.750000 0.250000 0 . 1
Cu Cu11 1 0.250000 0.000000 0.250000 0 . 1
Cu Cu12 1 0.250000 0.750000 0.500000 0 . 1
Cu Cu13 1 0.500000 0.500000 0.000000 0 . 1
Cu Cu14 1 0.500000 0.250000 0.750000 0 . 1
Cu Cu15 1 0.250000 0.500000 0.750000 0 . 1
Cu Cu16 1 0.250000 0.250000 0.000000 0 . 1
Cu Cu17 1 0.000000 0.000000 0.000000 0 . 1
Cu Cu18 1 0.000000 0.750000 0.750000 0 . 1
Cu Cu19 1 0.750000 0.000000 0.750000 0 . 1
Cu Cu20 1 0.750000 0.750000 0.000000 0 . 1
Cu Cu21 1 0.000000 0.500000 0.500000 0 . 1
Cu Cu22 1 0.000000 0.250000 0.250000 0 . 1
Cu Cu23 1 0.750000 0.500000 0.250000 0 . 1
Cu Cu24 1 0.750000 0.250000 0.500000 0 . 1
|
Mg8 Cu16
1.0
7.049179 0.000000 0.000000
0.000000 7.049179 0.000000
0.000000 0.000000 7.049179
Mg Cu
8 16
direct
0.125000 0.125000 0.625000 Mg
0.375000 0.375000 0.375000 Mg
0.125000 0.625000 0.125000 Mg
0.375000 0.875000 0.875000 Mg
0.625000 0.125000 0.125000 Mg
0.875000 0.375000 0.875000 Mg
0.625000 0.625000 0.625000 Mg
0.875000 0.875000 0.375000 Mg
0.500000 0.000000 0.500000 Cu
0.500000 0.750000 0.250000 Cu
0.250000 0.000000 0.250000 Cu
0.250000 0.750000 0.500000 Cu
0.500000 0.500000 0.000000 Cu
0.500000 0.250000 0.750000 Cu
0.250000 0.500000 0.750000 Cu
0.250000 0.250000 0.000000 Cu
0.000000 0.000000 0.000000 Cu
0.000000 0.750000 0.750000 Cu
0.750000 0.000000 0.750000 Cu
0.750000 0.750000 0.000000 Cu
0.000000 0.500000 0.500000 Cu
0.000000 0.250000 0.250000 Cu
0.750000 0.500000 0.250000 Cu
0.750000 0.250000 0.500000 Cu
| 0.328693
| 36.353638
| 37.548556
| 38.743475
| 94.147811
| 94.147826
| 94.147841
| 0.323987
|
[[ 0.01328634 -0.0048696 -0.00487015 0. 0. 0. ]
[-0.0048696 0.01328335 -0.00487459 0. 0. 0. ]
[-0.00487015 -0.00487459 0.01328059 0. 0. 0. ]
[ 0. 0. 0. 0.02163921 0. 0. ]
[ 0. 0. 0. 0. 0.02163988 0. ]
[ 0. 0. 0. 0. 0. 0.02163923]]
|
[[130.80954015 75.76214707 75.77763181 0. 0.
0. ]
[ 75.76214707 130.88062002 75.82210198 0. 0.
0. ]
[ 75.77763181 75.82210198 130.91664425 0. 0.
0. ]
[ 0. 0. 0. 46.21239978 0.
0. ]
[ 0. 0. 0. 0. 46.21096688
0. ]
[ 0. 0. 0. 0. 0.
46.21236614]]
|
[[130.80954015 75.76214707 75.77763181 0. 0.
0. ]
[ 75.76214707 130.88062002 75.82210198 0. 0.
0. ]
[ 75.77763181 75.82210198 130.91664425 0. 0.
0. ]
[ 0. 0. 0. 46.21239978 0.
0. ]
[ 0. 0. 0. 0. 46.21096688
0. ]
[ 0. 0. 0. 0. 0.
46.21236614]]
|
mp-10390
|
Ta2O5
| 28
| 15
| 347.533629
|
Full Formula (Ta8 O20)
Reduced Formula: Ta2O5
abc : 12.944988 4.927692 5.595397
angles: 90.000000 103.172109 90.000000
Sites (28)
# SP a b c
--- ---- -------- -------- --------
0 Ta 0.141007 0.246333 0.769327
1 Ta 0.858993 0.246333 0.730673
2 Ta 0.858993 0.753667 0.230673
3 Ta 0.141007 0.753667 0.269327
4 Ta 0.641007 0.746333 0.769327
5 Ta 0.358993 0.746333 0.730673
6 Ta 0.358993 0.253667 0.230673
7 Ta 0.641007 0.253667 0.269327
8 O 0.795315 0.931294 0.872326
9 O 0.204685 0.931294 0.627674
10 O 0.204685 0.068706 0.127674
11 O 0.795315 0.068706 0.372326
12 O 0 0.891467 0.25
13 O 0 0.108533 0.75
14 O 0.888221 0.44943 0.01699
15 O 0.111779 0.44943 0.48301
16 O 0.111779 0.55057 0.98301
17 O 0.888221 0.55057 0.51699
18 O 0.295315 0.431294 0.872326
19 O 0.704685 0.431294 0.627674
20 O 0.704685 0.568706 0.127674
21 O 0.295315 0.568706 0.372326
22 O 0.5 0.391467 0.25
23 O 0.5 0.608533 0.75
24 O 0.388221 0.94943 0.01699
25 O 0.611779 0.94943 0.48301
26 O 0.611779 0.05057 0.98301
27 O 0.388221 0.05057 0.51699
|
#\#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_Ta2O5
_symmetry_space_group_name_H-M C2/c
_cell_length_a 12.9449875756
_cell_length_b 4.9276922
_cell_length_c 5.59539744258
_cell_angle_alpha 90.0
_cell_angle_beta 103.172109275
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 15
_chemical_formula_structural Ta2O5
_chemical_formula_sum 'Ta8 O20'
_cell_volume 347.533629375
_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 0.141007 0.246333 0.769327 0 . 1
Ta Ta2 1 0.858993 0.246333 0.730673 0 . 1
Ta Ta3 1 0.858993 0.753667 0.230673 0 . 1
Ta Ta4 1 0.141007 0.753667 0.269327 0 . 1
Ta Ta5 1 0.641007 0.746333 0.769327 0 . 1
Ta Ta6 1 0.358993 0.746333 0.730673 0 . 1
Ta Ta7 1 0.358993 0.253667 0.230673 0 . 1
Ta Ta8 1 0.641007 0.253667 0.269327 0 . 1
O O9 1 0.795315 0.931294 0.872326 0 . 1
O O10 1 0.204685 0.931294 0.627674 0 . 1
O O11 1 0.204685 0.068706 0.127674 0 . 1
O O12 1 0.795315 0.068706 0.372326 0 . 1
O O13 1 0.000000 0.891467 0.250000 0 . 1
O O14 1 0.000000 0.108533 0.750000 0 . 1
O O15 1 0.888221 0.449430 0.016990 0 . 1
O O16 1 0.111779 0.449430 0.483010 0 . 1
O O17 1 0.111779 0.550570 0.983010 0 . 1
O O18 1 0.888221 0.550570 0.516990 0 . 1
O O19 1 0.295315 0.431294 0.872326 0 . 1
O O20 1 0.704685 0.431294 0.627674 0 . 1
O O21 1 0.704685 0.568706 0.127674 0 . 1
O O22 1 0.295315 0.568706 0.372326 0 . 1
O O23 1 0.500000 0.391467 0.250000 0 . 1
O O24 1 0.500000 0.608533 0.750000 0 . 1
O O25 1 0.388221 0.949430 0.016990 0 . 1
O O26 1 0.611779 0.949430 0.483010 0 . 1
O O27 1 0.611779 0.050570 0.983010 0 . 1
O O28 1 0.388221 0.050570 0.516990 0 . 1
|
Ta8 O20
1.0
12.604602 0.000000 -2.949019
0.000000 4.927692 0.000000
-0.000375 0.000000 5.595397
Ta O
8 20
direct
0.141007 0.246333 0.769327 Ta
0.858993 0.246333 0.730673 Ta
0.858993 0.753667 0.230673 Ta
0.141007 0.753667 0.269327 Ta
0.641007 0.746333 0.769327 Ta
0.358993 0.746333 0.730673 Ta
0.358993 0.253667 0.230673 Ta
0.641007 0.253667 0.269327 Ta
0.795315 0.931294 0.872326 O
0.204685 0.931294 0.627674 O
0.204685 0.068706 0.127674 O
0.795315 0.068706 0.372326 O
0.000000 0.891467 0.250000 O
0.000000 0.108533 0.750000 O
0.888221 0.449430 0.016990 O
0.111779 0.449430 0.483010 O
0.111779 0.550570 0.983010 O
0.888221 0.550570 0.516990 O
0.295315 0.431294 0.872326 O
0.704685 0.431294 0.627674 O
0.704685 0.568706 0.127674 O
0.295315 0.568706 0.372326 O
0.500000 0.391467 0.250000 O
0.500000 0.608533 0.750000 O
0.388221 0.949430 0.016990 O
0.611779 0.949430 0.483010 O
0.611779 0.050570 0.983010 O
0.388221 0.050570 0.516990 O
| 0.928
| 65.462
| 70.619
| 75.775
| 118.034
| 126.318
| 134.601
| 0.264
|
[[ 4.67973845e-03 -9.40829450e-04 -1.01160129e-03 -7.51697812e-10
2.63676884e-03 -1.56829872e-08]
[-9.40829450e-04 6.35536371e-03 -2.28510270e-03 -3.20350322e-09
8.75277189e-04 -6.68360333e-08]
[-1.01160129e-03 -2.28510270e-03 5.91209890e-03 5.25657204e-10
1.09953858e-03 1.09670071e-08]
[-7.51697812e-10 -3.20350322e-09 5.25657204e-10 8.26764239e-03
-9.85967441e-09 8.86623411e-04]
[ 2.63676884e-03 8.75277189e-04 1.09953858e-03 -9.85967441e-09
2.13793852e-02 -2.05706529e-07]
[-1.56829872e-08 -6.68360333e-08 1.09670071e-08 8.86623411e-04
-2.05706529e-07 1.84864891e-02]]
|
[[ 2.69573115e+02 7.52529532e+01 8.27599858e+01 -4.49686735e-12
-4.05842810e+01 6.70586857e-08]
[ 7.52529532e+01 2.06457000e+02 9.68995468e+01 -3.35293430e-08
-2.27170486e+01 4.99999999e-04]
[ 8.27599858e+01 9.68995468e+01 2.25551914e+02 4.49686735e-12
-2.57741716e+01 -6.70586857e-08]
[-4.49686735e-12 -3.35293430e-08 4.49686735e-12 1.21578782e+02
-3.35293427e-08 -5.83099334e+00]
[-4.05842810e+01 -2.27170486e+01 -2.57741716e+01 -3.35293427e-08
5.40349858e+01 4.99999994e-04]
[ 6.70586857e-08 4.99999999e-04 -6.70586857e-08 -5.83099334e+00
4.99999994e-04 5.43732177e+01]]
|
[[ 2.69584e+02 7.52560e+01 8.27580e+01 0.00000e+00 -4.05790e+01
0.00000e+00]
[ 7.52560e+01 2.06457e+02 9.68965e+01 0.00000e+00 -2.27185e+01
5.00000e-04]
[ 8.27580e+01 9.68965e+01 2.25545e+02 0.00000e+00 -2.57765e+01
0.00000e+00]
[ 0.00000e+00 0.00000e+00 0.00000e+00 1.21578e+02 0.00000e+00
-5.83550e+00]
[-4.05790e+01 -2.27185e+01 -2.57765e+01 0.00000e+00 5.40330e+01
5.00000e-04]
[ 0.00000e+00 5.00000e-04 0.00000e+00 -5.83550e+00 5.00000e-04
5.43740e+01]]
|
mp-104
|
Sb
| 2
| 166
| 63.591248
|
Full Formula (Sb2)
Reduced Formula: Sb
abc : 4.586604 4.586604 4.586604
angles: 57.052237 57.052224 57.052237
Sites (2)
# SP a b c
--- ---- -------- -------- --------
0 Sb 0.266598 0.266598 0.266598
1 Sb 0.733402 0.733402 0.733402
|
#\#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_Sb
_symmetry_space_group_name_H-M R-3m
_cell_length_a 4.58660362425
_cell_length_b 4.58660409591
_cell_length_c 4.58660362425
_cell_angle_alpha 57.0522337836
_cell_angle_beta 57.0522287313
_cell_angle_gamma 57.0522337836
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural Sb
_chemical_formula_sum Sb2
_cell_volume 63.5912480923
_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
Sb Sb1 1 0.266598 0.266598 0.266598 0 . 1
Sb Sb2 1 0.733402 0.733402 0.733402 0 . 1
|
Sb2
1.0
2.190375 -1.264614 3.826218
0.000000 2.529228 3.826218
-2.190375 -1.264614 3.826218
Sb
2
direct
0.266598 0.266598 0.266598 Sb
0.733402 0.733402 0.733402 Sb
| 2.740341
| 19.006017
| 23.780944
| 28.555871
| 29.768466
| 33.162322
| 36.556178
| 0.210619
|
[[ 1.58534388e-02 -5.22034928e-03 -5.75831490e-03 1.39881086e-02
-2.76063720e-05 -2.39411075e-05]
[-5.22034928e-03 1.61598399e-02 -5.21964976e-03 -1.46702687e-02
-2.65489817e-05 -1.13868685e-05]
[-5.75831490e-03 -5.21964976e-03 3.39759433e-02 4.75775253e-05
1.97373461e-04 5.35025092e-05]
[ 1.39881086e-02 -1.46702687e-02 4.75775253e-05 5.54234950e-02
-6.94079859e-05 -4.44321430e-05]
[-2.76063720e-05 -2.65489817e-05 1.97373461e-04 -6.94079859e-05
5.31749444e-02 2.77109983e-02]
[-2.39411075e-05 -1.13868685e-05 5.35025092e-05 -4.44321430e-05
2.77109983e-02 4.48927574e-02]]
|
[[ 9.22481628e+01 1.93045979e+01 1.86258888e+01 -1.81883490e+01
-6.27807930e-02 5.26450495e-02]
[ 1.93045979e+01 9.11578528e+01 1.72491701e+01 1.92419500e+01
3.69870345e-09 3.19041000e-02]
[ 1.86258888e+01 1.72491701e+01 3.52402732e+01 -1.65542720e-01
-1.44801977e-01 6.15276823e-02]
[-1.81883490e+01 1.92419500e+01 -1.65542720e-01 2.77267902e+01
3.69699323e-02 5.85952550e-09]
[-6.27807930e-02 3.69870345e-09 -1.44801977e-01 3.69699323e-02
2.77247444e+01 -1.71135056e+01]
[ 5.26450495e-02 3.19041000e-02 6.15276823e-02 5.85952550e-09
-1.71135056e+01 3.28389420e+01]]
|
[[ 9.22481628e+01 1.93046011e+01 1.86258856e+01 1.81883489e+01
6.27807883e-02 5.26450550e-02]
[ 1.93046011e+01 9.11578460e+01 1.72491735e+01 -1.92419517e+01
0.00000000e+00 3.19041000e-02]
[ 1.86258856e+01 1.72491735e+01 3.52402731e+01 1.65539423e-01
1.44801965e-01 6.15276950e-02]
[ 1.81883489e+01 -1.92419517e+01 1.65539423e-01 2.77267936e+01
3.69699450e-02 0.00000000e+00]
[ 6.27807883e-02 0.00000000e+00 1.44801965e-01 3.69699450e-02
2.77247413e+01 1.71135052e+01]
[ 5.26450550e-02 3.19041000e-02 6.15276950e-02 0.00000000e+00
1.71135052e+01 3.28389450e+01]]
|
mp-1042
|
HfSi
| 8
| 62
| 137.439747
|
Full Formula (Hf4 Si4)
Reduced Formula: HfSi
abc : 3.789487 5.252204 6.905424
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Hf 0.25 0.374139 0.675363
1 Hf 0.75 0.625861 0.324637
2 Hf 0.75 0.874139 0.824637
3 Hf 0.25 0.125861 0.175363
4 Si 0.25 0.859801 0.543329
5 Si 0.75 0.140199 0.456671
6 Si 0.75 0.359801 0.956671
7 Si 0.25 0.640199 0.043329
|
#\#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_HfSi
_symmetry_space_group_name_H-M Pmcn
_cell_length_a 3.78948729
_cell_length_b 5.25220371
_cell_length_c 6.90542366
_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 HfSi
_chemical_formula_sum 'Hf4 Si4'
_cell_volume 137.439746473
_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 0.374139 0.675363 0 . 1
Hf Hf2 1 0.750000 0.625861 0.324637 0 . 1
Hf Hf3 1 0.750000 0.874139 0.824637 0 . 1
Hf Hf4 1 0.250000 0.125861 0.175363 0 . 1
Si Si5 1 0.250000 0.859801 0.543329 0 . 1
Si Si6 1 0.750000 0.140199 0.456671 0 . 1
Si Si7 1 0.750000 0.359801 0.956671 0 . 1
Si Si8 1 0.250000 0.640199 0.043329 0 . 1
|
Hf4 Si4
1.0
3.789487 0.000000 0.000000
0.000000 5.252204 0.000000
0.000000 0.000000 6.905424
Hf Si
4 4
direct
0.250000 0.374139 0.675363 Hf
0.750000 0.625861 0.324637 Hf
0.750000 0.874139 0.824637 Hf
0.250000 0.125861 0.175363 Hf
0.250000 0.859801 0.543329 Si
0.750000 0.140199 0.456671 Si
0.750000 0.359801 0.956671 Si
0.250000 0.640199 0.043329 Si
| 0.42289
| 91.747743
| 95.611362
| 99.474981
| 152.519258
| 152.654742
| 152.790227
| 0.240926
|
[[ 0.0035121 -0.00084781 -0.00066055 0. 0. 0. ]
[-0.00084781 0.00553201 -0.00236982 0. 0. 0. ]
[-0.00066055 -0.00236982 0.0052688 0. 0. 0. ]
[ 0. 0. 0. 0.00693523 0. 0. ]
[ 0. 0. 0. 0. 0.01292944 0. ]
[ 0. 0. 0. 0. 0. 0.01037778]]
|
[[318.89958045 81.75204285 76.75135611 0. 0.
0. ]
[ 81.75204285 244.86662278 120.38625591 0. 0.
0. ]
[ 76.75135611 120.38625591 253.56652756 0. 0.
0. ]
[ 0. 0. 0. 144.19135091 0.
0. ]
[ 0. 0. 0. 0. 77.34284608
0. ]
[ 0. 0. 0. 0. 0.
96.35968269]]
|
[[253.56652756 76.75135611 120.38625591 0. 0.
0. ]
[ 76.75135611 318.89958045 81.75204285 0. 0.
0. ]
[120.38625591 81.75204285 244.86662278 0. 0.
0. ]
[ 0. 0. 0. 96.35968269 0.
0. ]
[ 0. 0. 0. 0. 144.19135091
0. ]
[ 0. 0. 0. 0. 0.
77.34284608]]
|
mp-10435
|
Y(AlSi)2
| 5
| 164
| 100.904911
|
Full Formula (Y1 Al2 Si2)
Reduced Formula: Y(AlSi)2
abc : 4.209509 4.209509 6.575349
angles: 90.000000 90.000000 119.999992
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Y 0 0 0
1 Al 0.666667 0.333333 0.355122
2 Al 0.333333 0.666667 0.644878
3 Si 0.666667 0.333333 0.73974
4 Si 0.333333 0.666667 0.26026
|
#\#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_Y(AlSi)2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.20950898
_cell_length_b 4.20950886383
_cell_length_c 6.57534899
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000913
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 164
_chemical_formula_structural Y(AlSi)2
_chemical_formula_sum 'Y1 Al2 Si2'
_cell_volume 100.904911198
_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
Al Al2 1 0.666667 0.333333 0.355122 0 . 1
Al Al3 1 0.333333 0.666667 0.644878 0 . 1
Si Si4 1 0.666667 0.333333 0.739740 0 . 1
Si Si5 1 0.333333 0.666667 0.260260 0 . 1
|
Y1 Al2 Si2
1.0
4.209509 0.000000 0.000000
-2.104754 3.645542 0.000000
0.000000 0.000000 6.575349
Y Al Si
1 2 2
direct
0.000000 0.000000 0.000000 Y
0.666667 0.333333 0.355122 Al
0.333333 0.666667 0.644878 Al
0.666667 0.333333 0.739740 Si
0.333333 0.666667 0.260260 Si
| 0.83285
| 37.35462
| 40.461865
| 43.569111
| 76.924443
| 76.963923
| 77.003403
| 0.276333
|
[[ 1.16899153e-02 -3.88592021e-03 -3.28946028e-03 4.67294667e-03
-3.33624732e-05 -1.54092847e-05]
[-3.88592021e-03 1.17318554e-02 -3.34069931e-03 -4.70510153e-03
2.82430634e-05 -5.81604328e-06]
[-3.28946028e-03 -3.34069931e-03 1.06101580e-02 6.43148063e-05
5.96800719e-06 2.21391907e-05]
[ 4.67294667e-03 -4.70510153e-03 6.43148063e-05 2.10949504e-02
-4.59771118e-05 -1.52799848e-05]
[-3.33624732e-05 2.82430634e-05 5.96800719e-06 -4.59771118e-05
2.11221730e-02 9.60004827e-03]
[-1.54092847e-05 -5.81604328e-06 2.21391907e-05 -1.52799848e-05
9.60004827e-03 3.22377846e-02]]
|
[[ 1.23995527e+02 4.99013341e+01 5.42541031e+01 -1.65024994e+01
7.78757367e-02 0.00000000e+00]
[ 4.99013341e+01 1.23821975e+02 5.43578528e+01 1.63977341e+01
-8.55507617e-02 4.21092067e-02]
[ 5.42541031e+01 5.43578528e+01 1.28186541e+02 -2.85016448e-01
0.00000000e+00 -5.24272000e-02]
[-1.65024994e+01 1.63977341e+01 -2.85016448e-01 5.47187780e+01
7.11965533e-02 0.00000000e+00]
[ 7.78757367e-02 -8.55507617e-02 0.00000000e+00 7.11965533e-02
5.47547808e+01 -1.63053000e+01]
[ 0.00000000e+00 4.21092067e-02 -5.24272000e-02 0.00000000e+00
-1.63053000e+01 3.58750791e+01]]
|
[[ 1.23995527e+02 4.99013341e+01 5.42541031e+01 -1.65024994e+01
7.78757367e-02 0.00000000e+00]
[ 4.99013341e+01 1.23821975e+02 5.43578528e+01 1.63977341e+01
-8.55507617e-02 4.21092067e-02]
[ 5.42541031e+01 5.43578528e+01 1.28186541e+02 -2.85016448e-01
0.00000000e+00 -5.24272000e-02]
[-1.65024994e+01 1.63977341e+01 -2.85016448e-01 5.47187780e+01
7.11965533e-02 0.00000000e+00]
[ 7.78757367e-02 -8.55507617e-02 0.00000000e+00 7.11965533e-02
5.47547808e+01 -1.63053000e+01]
[ 0.00000000e+00 4.21092067e-02 -5.24272000e-02 0.00000000e+00
-1.63053000e+01 3.58750791e+01]]
|
mp-10456
|
HfSiPt
| 12
| 62
| 195.309706
|
Full Formula (Hf4 Si4 Pt4)
Reduced Formula: HfSiPt
abc : 3.908367 6.596162 7.575951
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Hf 0.75 0.474394 0.677175
1 Hf 0.25 0.025606 0.177175
2 Hf 0.75 0.974394 0.822825
3 Hf 0.25 0.525606 0.322825
4 Si 0.25 0.260422 0.877509
5 Si 0.25 0.760422 0.622491
6 Si 0.75 0.739578 0.122491
7 Si 0.75 0.239578 0.377509
8 Pt 0.25 0.645827 0.93459
9 Pt 0.25 0.145827 0.56541
10 Pt 0.75 0.854173 0.43459
11 Pt 0.75 0.354173 0.06541
|
#\#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_HfSiPt
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 3.90836704
_cell_length_b 6.59616202
_cell_length_c 7.57595121
_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 HfSiPt
_chemical_formula_sum 'Hf4 Si4 Pt4'
_cell_volume 195.309705793
_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 0.750000 0.474394 0.677175 0 . 1
Hf Hf2 1 0.250000 0.025606 0.177175 0 . 1
Hf Hf3 1 0.750000 0.974394 0.822825 0 . 1
Hf Hf4 1 0.250000 0.525606 0.322825 0 . 1
Si Si5 1 0.250000 0.260422 0.877509 0 . 1
Si Si6 1 0.250000 0.760422 0.622491 0 . 1
Si Si7 1 0.750000 0.739578 0.122491 0 . 1
Si Si8 1 0.750000 0.239578 0.377509 0 . 1
Pt Pt9 1 0.250000 0.645827 0.934590 0 . 1
Pt Pt10 1 0.250000 0.145827 0.565410 0 . 1
Pt Pt11 1 0.750000 0.854173 0.434590 0 . 1
Pt Pt12 1 0.750000 0.354173 0.065410 0 . 1
|
Hf4 Si4 Pt4
1.0
3.908367 0.000000 0.000000
0.000000 6.596162 0.000000
0.000000 0.000000 7.575951
Hf Si Pt
4 4 4
direct
0.750000 0.474394 0.677175 Hf
0.250000 0.025606 0.177175 Hf
0.750000 0.974394 0.822825 Hf
0.250000 0.525606 0.322825 Hf
0.250000 0.260422 0.877509 Si
0.250000 0.760422 0.622491 Si
0.750000 0.739578 0.122491 Si
0.750000 0.239578 0.377509 Si
0.250000 0.645827 0.934590 Pt
0.250000 0.145827 0.565410 Pt
0.750000 0.854173 0.434590 Pt
0.750000 0.354173 0.065410 Pt
| 0.113006
| 99.840673
| 100.931373
| 102.022074
| 191.784799
| 192.145512
| 192.506225
| 0.276492
|
[[ 0.00465879 -0.00096747 -0.00181152 0. 0. 0. ]
[-0.00096747 0.00361104 -0.00115433 0. 0. 0. ]
[-0.00181152 -0.00115433 0.004811 0. 0. 0. ]
[ 0. 0. 0. 0.00931131 0. 0. ]
[ 0. 0. 0. 0. 0.00867616 0. ]
[ 0. 0. 0. 0. 0. 0.00940679]]
|
[[295.24414261 124.16277866 140.9615555 0. 0.
0. ]
[124.16277866 352.14892817 131.24488326 0. 0.
0. ]
[140.9615555 131.24488326 292.42451462 0. 0.
0. ]
[ 0. 0. 0. 107.3963304 0.
0. ]
[ 0. 0. 0. 0. 115.25842157
0. ]
[ 0. 0. 0. 0. 0.
106.30616241]]
|
[[292.42451462 140.9615555 131.24488326 0. 0.
0. ]
[140.9615555 295.24414261 124.16277866 0. 0.
0. ]
[131.24488326 124.16277866 352.14892817 0. 0.
0. ]
[ 0. 0. 0. 106.30616241 0.
0. ]
[ 0. 0. 0. 0. 107.3963304
0. ]
[ 0. 0. 0. 0. 0.
115.25842157]]
|
mp-10457
|
HfSiPd
| 12
| 62
| 195.753369
|
Full Formula (Hf4 Si4 Pd4)
Reduced Formula: HfSiPd
abc : 3.891676 6.605937 7.614443
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Hf 0.25 0.527759 0.320919
1 Hf 0.75 0.472241 0.679081
2 Hf 0.25 0.027759 0.179081
3 Hf 0.75 0.972241 0.820919
4 Si 0.25 0.258223 0.875769
5 Si 0.75 0.741777 0.124231
6 Si 0.25 0.758223 0.624231
7 Si 0.75 0.241777 0.375769
8 Pd 0.75 0.856819 0.437927
9 Pd 0.25 0.143181 0.562073
10 Pd 0.75 0.356819 0.062073
11 Pd 0.25 0.643181 0.937927
|
#\#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_HfSiPd
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 3.89167616
_cell_length_b 6.60593717
_cell_length_c 7.61444252
_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 HfSiPd
_chemical_formula_sum 'Hf4 Si4 Pd4'
_cell_volume 195.753369045
_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 0.527759 0.320919 0 . 1
Hf Hf2 1 0.750000 0.472241 0.679081 0 . 1
Hf Hf3 1 0.250000 0.027759 0.179081 0 . 1
Hf Hf4 1 0.750000 0.972241 0.820919 0 . 1
Si Si5 1 0.250000 0.258223 0.875769 0 . 1
Si Si6 1 0.750000 0.741777 0.124231 0 . 1
Si Si7 1 0.250000 0.758223 0.624231 0 . 1
Si Si8 1 0.750000 0.241777 0.375769 0 . 1
Pd Pd9 1 0.750000 0.856819 0.437927 0 . 1
Pd Pd10 1 0.250000 0.143181 0.562073 0 . 1
Pd Pd11 1 0.750000 0.356819 0.062073 0 . 1
Pd Pd12 1 0.250000 0.643181 0.937927 0 . 1
|
Hf4 Si4 Pd4
1.0
3.891676 0.000000 0.000000
0.000000 6.605937 0.000000
0.000000 0.000000 7.614443
Hf Si Pd
4 4 4
direct
0.250000 0.527759 0.320919 Hf
0.750000 0.472241 0.679081 Hf
0.250000 0.027759 0.179081 Hf
0.750000 0.972241 0.820919 Hf
0.250000 0.258223 0.875769 Si
0.750000 0.741777 0.124231 Si
0.250000 0.758223 0.624231 Si
0.750000 0.241777 0.375769 Si
0.750000 0.856819 0.437927 Pd
0.250000 0.143181 0.562073 Pd
0.750000 0.356819 0.062073 Pd
0.250000 0.643181 0.937927 Pd
| 0.220834
| 90.505244
| 92.475435
| 94.445626
| 169.081884
| 169.347839
| 169.613795
| 0.269011
|
[[ 0.00518767 -0.00078929 -0.00221058 0. 0. 0. ]
[-0.00078929 0.00412187 -0.00158961 0. 0. 0. ]
[-0.00221058 -0.00158961 0.00578371 0. 0. 0. ]
[ 0. 0. 0. 0.01000451 0. 0. ]
[ 0. 0. 0. 0. 0.00841626 0. ]
[ 0. 0. 0. 0. 0. 0.01058101]]
|
[[262.24221505 99.40708801 127.55223601 0. 0.
0. ]
[ 99.40708801 309.05399776 122.93532465 0. 0.
0. ]
[127.55223601 122.93532465 255.43864248 0. 0.
0. ]
[ 0. 0. 0. 99.95487259 0.
0. ]
[ 0. 0. 0. 0. 118.81761235
0. ]
[ 0. 0. 0. 0. 0.
94.50890746]]
|
[[255.43864248 127.55223601 122.93532465 0. 0.
0. ]
[127.55223601 262.24221505 99.40708801 0. 0.
0. ]
[122.93532465 99.40708801 309.05399776 0. 0.
0. ]
[ 0. 0. 0. 94.50890746 0.
0. ]
[ 0. 0. 0. 0. 99.95487259
0. ]
[ 0. 0. 0. 0. 0.
118.81761235]]
|
mp-1046
|
NbSn2
| 48
| 70
| 1,099.837336
|
Full Formula (Nb16 Sn32)
Reduced Formula: NbSn2
abc : 5.725257 9.934878 19.336192
angles: 90.000000 90.000000 90.000000
Sites (48)
# SP a b c
--- ---- ---- -------- --------
0 Nb 0.25 0.25 0.377059
1 Nb 0.75 0.25 0.622941
2 Nb 0 0.5 0.372941
3 Nb 0.5 0.5 0.127059
4 Nb 0.25 0.75 0.877059
5 Nb 0.75 0.75 0.122941
6 Nb 0 0 0.872941
7 Nb 0.5 0 0.627059
8 Nb 0.75 0.25 0.877059
9 Nb 0.25 0.25 0.122941
10 Nb 0.5 0.5 0.872941
11 Nb 0 0.5 0.627059
12 Nb 0.75 0.75 0.377059
13 Nb 0.25 0.75 0.622941
14 Nb 0.5 0 0.372941
15 Nb 0 0 0.127059
16 Sn 0.25 0.418626 0.25
17 Sn 0.75 0.581374 0.25
18 Sn 0 0.331374 0.5
19 Sn 0.5 0.168626 0.5
20 Sn 0.75 0.25 0.167291
21 Sn 0.75 0.25 0.332709
22 Sn 0.5 0.5 0.582709
23 Sn 0.5 0.5 0.417291
24 Sn 0.25 0.918626 0.75
25 Sn 0.75 0.081374 0.75
26 Sn 0 0.831374 0
27 Sn 0.5 0.668626 0
28 Sn 0.75 0.75 0.667291
29 Sn 0.75 0.75 0.832709
30 Sn 0.5 0 0.082709
31 Sn 0.5 0 0.917291
32 Sn 0.75 0.418626 0.75
33 Sn 0.25 0.581374 0.75
34 Sn 0.5 0.331374 0
35 Sn 0 0.168626 0
36 Sn 0.25 0.25 0.667291
37 Sn 0.25 0.25 0.832709
38 Sn 0 0.5 0.082709
39 Sn 0 0.5 0.917291
40 Sn 0.75 0.918626 0.25
41 Sn 0.25 0.081374 0.25
42 Sn 0.5 0.831374 0.5
43 Sn 0 0.668626 0.5
44 Sn 0.25 0.75 0.167291
45 Sn 0.25 0.75 0.332709
46 Sn 0 0 0.582709
47 Sn 0 0 0.417291
|
#\#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_NbSn2
_symmetry_space_group_name_H-M Fddd
_cell_length_a 5.72525707
_cell_length_b 9.93487775
_cell_length_c 19.33619153
_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 70
_chemical_formula_structural NbSn2
_chemical_formula_sum 'Nb16 Sn32'
_cell_volume 1099.83733562
_cell_formula_units_Z 16
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 0.250000 0.250000 0.377059 0 . 1
Nb Nb2 1 0.750000 0.250000 0.622941 0 . 1
Nb Nb3 1 0.000000 0.500000 0.372941 0 . 1
Nb Nb4 1 0.500000 0.500000 0.127059 0 . 1
Nb Nb5 1 0.250000 0.750000 0.877059 0 . 1
Nb Nb6 1 0.750000 0.750000 0.122941 0 . 1
Nb Nb7 1 0.000000 0.000000 0.872941 0 . 1
Nb Nb8 1 0.500000 0.000000 0.627059 0 . 1
Nb Nb9 1 0.750000 0.250000 0.877059 0 . 1
Nb Nb10 1 0.250000 0.250000 0.122941 0 . 1
Nb Nb11 1 0.500000 0.500000 0.872941 0 . 1
Nb Nb12 1 0.000000 0.500000 0.627059 0 . 1
Nb Nb13 1 0.750000 0.750000 0.377059 0 . 1
Nb Nb14 1 0.250000 0.750000 0.622941 0 . 1
Nb Nb15 1 0.500000 0.000000 0.372941 0 . 1
Nb Nb16 1 0.000000 0.000000 0.127059 0 . 1
Sn Sn17 1 0.250000 0.418626 0.250000 0 . 1
Sn Sn18 1 0.750000 0.581374 0.250000 0 . 1
Sn Sn19 1 0.000000 0.331374 0.500000 0 . 1
Sn Sn20 1 0.500000 0.168626 0.500000 0 . 1
Sn Sn21 1 0.750000 0.250000 0.167291 0 . 1
Sn Sn22 1 0.750000 0.250000 0.332709 0 . 1
Sn Sn23 1 0.500000 0.500000 0.582709 0 . 1
Sn Sn24 1 0.500000 0.500000 0.417291 0 . 1
Sn Sn25 1 0.250000 0.918626 0.750000 0 . 1
Sn Sn26 1 0.750000 0.081374 0.750000 0 . 1
Sn Sn27 1 0.000000 0.831374 0.000000 0 . 1
Sn Sn28 1 0.500000 0.668626 0.000000 0 . 1
Sn Sn29 1 0.750000 0.750000 0.667291 0 . 1
Sn Sn30 1 0.750000 0.750000 0.832709 0 . 1
Sn Sn31 1 0.500000 0.000000 0.082709 0 . 1
Sn Sn32 1 0.500000 0.000000 0.917291 0 . 1
Sn Sn33 1 0.750000 0.418626 0.750000 0 . 1
Sn Sn34 1 0.250000 0.581374 0.750000 0 . 1
Sn Sn35 1 0.500000 0.331374 0.000000 0 . 1
Sn Sn36 1 0.000000 0.168626 0.000000 0 . 1
Sn Sn37 1 0.250000 0.250000 0.667291 0 . 1
Sn Sn38 1 0.250000 0.250000 0.832709 0 . 1
Sn Sn39 1 0.000000 0.500000 0.082709 0 . 1
Sn Sn40 1 0.000000 0.500000 0.917291 0 . 1
Sn Sn41 1 0.750000 0.918626 0.250000 0 . 1
Sn Sn42 1 0.250000 0.081374 0.250000 0 . 1
Sn Sn43 1 0.500000 0.831374 0.500000 0 . 1
Sn Sn44 1 0.000000 0.668626 0.500000 0 . 1
Sn Sn45 1 0.250000 0.750000 0.167291 0 . 1
Sn Sn46 1 0.250000 0.750000 0.332709 0 . 1
Sn Sn47 1 0.000000 0.000000 0.582709 0 . 1
Sn Sn48 1 0.000000 0.000000 0.417291 0 . 1
|
Nb16 Sn32
1.0
5.725257 0.000000 0.000000
0.000000 9.934878 0.000000
0.000000 0.000000 19.336192
Nb Sn
16 32
direct
0.250000 0.250000 0.377059 Nb
0.750000 0.250000 0.622941 Nb
0.000000 0.500000 0.372941 Nb
0.500000 0.500000 0.127059 Nb
0.250000 0.750000 0.877059 Nb
0.750000 0.750000 0.122941 Nb
0.000000 0.000000 0.872941 Nb
0.500000 0.000000 0.627059 Nb
0.750000 0.250000 0.877059 Nb
0.250000 0.250000 0.122941 Nb
0.500000 0.500000 0.872941 Nb
0.000000 0.500000 0.627059 Nb
0.750000 0.750000 0.377059 Nb
0.250000 0.750000 0.622941 Nb
0.500000 0.000000 0.372941 Nb
0.000000 0.000000 0.127059 Nb
0.250000 0.418626 0.250000 Sn
0.750000 0.581374 0.250000 Sn
0.000000 0.331374 0.500000 Sn
0.500000 0.168626 0.500000 Sn
0.750000 0.250000 0.167291 Sn
0.750000 0.250000 0.332709 Sn
0.500000 0.500000 0.582709 Sn
0.500000 0.500000 0.417291 Sn
0.250000 0.918626 0.750000 Sn
0.750000 0.081374 0.750000 Sn
0.000000 0.831374 0.000000 Sn
0.500000 0.668626 0.000000 Sn
0.750000 0.750000 0.667291 Sn
0.750000 0.750000 0.832709 Sn
0.500000 0.000000 0.082709 Sn
0.500000 0.000000 0.917291 Sn
0.750000 0.418626 0.750000 Sn
0.250000 0.581374 0.750000 Sn
0.500000 0.331374 0.000000 Sn
0.000000 0.168626 0.000000 Sn
0.250000 0.250000 0.667291 Sn
0.250000 0.250000 0.832709 Sn
0.000000 0.500000 0.082709 Sn
0.000000 0.500000 0.917291 Sn
0.750000 0.918626 0.250000 Sn
0.250000 0.081374 0.250000 Sn
0.500000 0.831374 0.500000 Sn
0.000000 0.668626 0.500000 Sn
0.250000 0.750000 0.167291 Sn
0.250000 0.750000 0.332709 Sn
0.000000 0.000000 0.582709 Sn
0.000000 0.000000 0.417291 Sn
| 0.176559
| 48.099242
| 48.935319
| 49.771396
| 95.885475
| 96.016633
| 96.147791
| 0.282177
|
[[ 0.0075891 -0.00180431 -0.00273714 0. 0. 0. ]
[-0.00180431 0.00664988 -0.00125427 0. 0. 0. ]
[-0.00273714 -0.00125427 0.00778157 0. 0. 0. ]
[ 0. 0. 0. 0.01990151 0. 0. ]
[ 0. 0. 0. 0. 0.01870456 0. ]
[ 0. 0. 0. 0. 0. 0.02825732]]
|
[[171.10690258 59.59005195 69.79125895 0. 0.
0. ]
[ 59.59005195 175.84689106 49.30446544 0. 0.
0. ]
[ 69.79125895 49.30446544 161.00477036 0. 0.
0. ]
[ 0. 0. 0. 50.24743092 0.
0. ]
[ 0. 0. 0. 0. 53.46290049
0. ]
[ 0. 0. 0. 0. 0.
35.38905507]]
|
[[161.00477036 69.79125895 49.30446544 0. 0.
0. ]
[ 69.79125895 171.10690258 59.59005195 0. 0.
0. ]
[ 49.30446544 59.59005195 175.84689106 0. 0.
0. ]
[ 0. 0. 0. 35.38905507 0.
0. ]
[ 0. 0. 0. 0. 50.24743092
0. ]
[ 0. 0. 0. 0. 0.
53.46290049]]
|
mp-10469
|
NbSiPt
| 12
| 62
| 186.026878
|
Full Formula (Nb4 Si4 Pt4)
Reduced Formula: NbSiPt
abc : 3.858884 6.486839 7.431574
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Nb 0.75 0.473167 0.665014
1 Nb 0.25 0.026833 0.165014
2 Nb 0.75 0.973167 0.834986
3 Nb 0.25 0.526833 0.334986
4 Si 0.25 0.268786 0.8743
5 Si 0.25 0.768786 0.6257
6 Si 0.75 0.731214 0.1257
7 Si 0.75 0.231214 0.3743
8 Pt 0.25 0.651929 0.93466
9 Pt 0.25 0.151929 0.56534
10 Pt 0.75 0.848071 0.43466
11 Pt 0.75 0.348071 0.06534
|
#\#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_NbSiPt
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 3.85888445
_cell_length_b 6.48683912
_cell_length_c 7.43157383
_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 NbSiPt
_chemical_formula_sum 'Nb4 Si4 Pt4'
_cell_volume 186.026878245
_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 0.750000 0.473167 0.665014 0 . 1
Nb Nb2 1 0.250000 0.026833 0.165014 0 . 1
Nb Nb3 1 0.750000 0.973167 0.834986 0 . 1
Nb Nb4 1 0.250000 0.526833 0.334986 0 . 1
Si Si5 1 0.250000 0.268786 0.874300 0 . 1
Si Si6 1 0.250000 0.768786 0.625700 0 . 1
Si Si7 1 0.750000 0.731214 0.125700 0 . 1
Si Si8 1 0.750000 0.231214 0.374300 0 . 1
Pt Pt9 1 0.250000 0.651929 0.934660 0 . 1
Pt Pt10 1 0.250000 0.151929 0.565340 0 . 1
Pt Pt11 1 0.750000 0.848071 0.434660 0 . 1
Pt Pt12 1 0.750000 0.348071 0.065340 0 . 1
|
Nb4 Si4 Pt4
1.0
3.858884 0.000000 0.000000
0.000000 6.486839 0.000000
0.000000 0.000000 7.431574
Nb Si Pt
4 4 4
direct
0.750000 0.473167 0.665014 Nb
0.250000 0.026833 0.165014 Nb
0.750000 0.973167 0.834986 Nb
0.250000 0.526833 0.334986 Nb
0.250000 0.268786 0.874300 Si
0.250000 0.768786 0.625700 Si
0.750000 0.731214 0.125700 Si
0.750000 0.231214 0.374300 Si
0.250000 0.651929 0.934660 Pt
0.250000 0.151929 0.565340 Pt
0.750000 0.848071 0.434660 Pt
0.750000 0.348071 0.065340 Pt
| 0.17153
| 79.221223
| 80.557431
| 81.893638
| 214.645668
| 214.952793
| 215.259919
| 0.333425
|
[[ 0.00538316 -0.00079312 -0.00282053 0. 0. 0. ]
[-0.00079312 0.00400484 -0.00182377 0. 0. 0. ]
[-0.00282053 -0.00182377 0.00614567 0. 0. 0. ]
[ 0. 0. 0. 0.01174841 0. 0. ]
[ 0. 0. 0. 0. 0.01196081 0. ]
[ 0. 0. 0. 0. 0. 0.01144374]]
|
[[301.07051933 141.69664269 180.22418793 0. 0.
0. ]
[141.69664269 355.40302877 170.49912548 0. 0.
0. ]
[180.22418793 170.49912548 296.02580739 0. 0.
0. ]
[ 0. 0. 0. 85.11793464 0.
0. ]
[ 0. 0. 0. 0. 83.6064007
0. ]
[ 0. 0. 0. 0. 0.
87.38405708]]
|
[[296.02580739 180.22418793 170.49912548 0. 0.
0. ]
[180.22418793 301.07051933 141.69664269 0. 0.
0. ]
[170.49912548 141.69664269 355.40302877 0. 0.
0. ]
[ 0. 0. 0. 87.38405708 0.
0. ]
[ 0. 0. 0. 0. 85.11793464
0. ]
[ 0. 0. 0. 0. 0.
83.6064007 ]]
|
mp-10470
|
NbSiRh
| 12
| 62
| 179.62851
|
Full Formula (Nb4 Si4 Rh4)
Reduced Formula: NbSiRh
abc : 3.776583 6.454012 7.369643
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Nb 0.75 0.47449 0.673373
1 Nb 0.25 0.02551 0.173373
2 Nb 0.75 0.97449 0.826627
3 Nb 0.25 0.52551 0.326627
4 Si 0.25 0.268603 0.875424
5 Si 0.25 0.768603 0.624576
6 Si 0.75 0.731397 0.124576
7 Si 0.75 0.231397 0.375424
8 Rh 0.25 0.645183 0.937419
9 Rh 0.25 0.145183 0.562581
10 Rh 0.75 0.854817 0.437419
11 Rh 0.75 0.354817 0.062581
|
#\#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_NbSiRh
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 3.77658296
_cell_length_b 6.45401243
_cell_length_c 7.36964282
_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 NbSiRh
_chemical_formula_sum 'Nb4 Si4 Rh4'
_cell_volume 179.628509567
_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 0.750000 0.474490 0.673373 0 . 1
Nb Nb2 1 0.250000 0.025510 0.173373 0 . 1
Nb Nb3 1 0.750000 0.974490 0.826627 0 . 1
Nb Nb4 1 0.250000 0.525510 0.326627 0 . 1
Si Si5 1 0.250000 0.268603 0.875424 0 . 1
Si Si6 1 0.250000 0.768603 0.624576 0 . 1
Si Si7 1 0.750000 0.731397 0.124576 0 . 1
Si Si8 1 0.750000 0.231397 0.375424 0 . 1
Rh Rh9 1 0.250000 0.645183 0.937419 0 . 1
Rh Rh10 1 0.250000 0.145183 0.562581 0 . 1
Rh Rh11 1 0.750000 0.854817 0.437419 0 . 1
Rh Rh12 1 0.750000 0.354817 0.062581 0 . 1
|
Nb4 Si4 Rh4
1.0
3.776583 0.000000 0.000000
0.000000 6.454012 0.000000
0.000000 0.000000 7.369643
Nb Si Rh
4 4 4
direct
0.750000 0.474490 0.673373 Nb
0.250000 0.025510 0.173373 Nb
0.750000 0.974490 0.826627 Nb
0.250000 0.525510 0.326627 Nb
0.250000 0.268603 0.875424 Si
0.250000 0.768603 0.624576 Si
0.750000 0.731397 0.124576 Si
0.750000 0.231397 0.375424 Si
0.250000 0.645183 0.937419 Rh
0.250000 0.145183 0.562581 Rh
0.750000 0.854817 0.437419 Rh
0.750000 0.354817 0.062581 Rh
| 0.276074
| 109.306598
| 112.306694
| 115.306789
| 221.22281
| 221.400699
| 221.578588
| 0.283055
|
[[ 0.00422313 -0.00057669 -0.00207544 0. 0. 0. ]
[-0.00057669 0.00333429 -0.00139619 0. 0. 0. ]
[-0.00207544 -0.00139619 0.00505954 0. 0. 0. ]
[ 0. 0. 0. 0.00805892 0. 0. ]
[ 0. 0. 0. 0. 0.00704997 0. ]
[ 0. 0. 0. 0. 0. 0.00841364]]
|
[[342.02276478 133.30697178 177.08498664 0. 0.
0. ]
[133.30697178 391.05473291 162.59516651 0. 0.
0. ]
[177.08498664 162.59516651 315.15554451 0. 0.
0. ]
[ 0. 0. 0. 124.08615585 0.
0. ]
[ 0. 0. 0. 0. 141.84453698
0. ]
[ 0. 0. 0. 0. 0.
118.85461179]]
|
[[315.15554451 177.08498664 162.59516651 0. 0.
0. ]
[177.08498664 342.02276478 133.30697178 0. 0.
0. ]
[162.59516651 133.30697178 391.05473291 0. 0.
0. ]
[ 0. 0. 0. 118.85461179 0.
0. ]
[ 0. 0. 0. 0. 124.08615585
0. ]
[ 0. 0. 0. 0. 0.
141.84453698]]
|
mp-10527
|
Y2AlSi2
| 10
| 71
| 204.806149
|
Full Formula (Y4 Al2 Si4)
Reduced Formula: Y2AlSi2
abc : 4.078037 5.739265 8.750554
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- --- -------- --------
0 Y 0.5 0 0.711014
1 Y 0.5 0 0.288986
2 Y 0 0.5 0.211014
3 Y 0 0.5 0.788986
4 Al 0 0 0
5 Al 0.5 0.5 0.5
6 Si 0.5 0.709975 0
7 Si 0.5 0.290025 0
8 Si 0 0.209975 0.5
9 Si 0 0.790025 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_Y2AlSi2
_symmetry_space_group_name_H-M Immm
_cell_length_a 4.0780371
_cell_length_b 5.73926481
_cell_length_c 8.75055414
_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 71
_chemical_formula_structural Y2AlSi2
_chemical_formula_sum 'Y4 Al2 Si4'
_cell_volume 204.806149302
_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 0.500000 0.000000 0.711014 0 . 1
Y Y2 1 0.500000 0.000000 0.288986 0 . 1
Y Y3 1 0.000000 0.500000 0.211014 0 . 1
Y Y4 1 0.000000 0.500000 0.788986 0 . 1
Al Al5 1 0.000000 0.000000 0.000000 0 . 1
Al Al6 1 0.500000 0.500000 0.500000 0 . 1
Si Si7 1 0.500000 0.709975 0.000000 0 . 1
Si Si8 1 0.500000 0.290025 0.000000 0 . 1
Si Si9 1 0.000000 0.209975 0.500000 0 . 1
Si Si10 1 0.000000 0.790025 0.500000 0 . 1
|
Y4 Al2 Si4
1.0
4.078037 0.000000 0.000000
0.000000 5.739265 0.000000
0.000000 0.000000 8.750554
Y Al Si
4 2 4
direct
0.500000 0.000000 0.711014 Y
0.500000 0.000000 0.288986 Y
0.000000 0.500000 0.211014 Y
0.000000 0.500000 0.788986 Y
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.500000 Al
0.500000 0.709975 0.000000 Si
0.500000 0.290025 0.000000 Si
0.000000 0.209975 0.500000 Si
0.000000 0.790025 0.500000 Si
| 1.809932
| 40.619023
| 47.62566
| 54.632298
| 80.714401
| 84.143442
| 87.572482
| 0.261916
|
[[ 2.36343761e-02 -6.08950802e-03 -9.09404477e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-6.08950802e-03 8.14029433e-03 6.71604455e-05 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-9.09404477e-03 6.71604455e-05 1.08474770e-02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.22593563e-02
2.17030760e-08 1.29178183e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.17030760e-08
1.68973371e-02 2.84835819e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.29178183e-05
2.84835819e-05 1.69536215e-02]]
|
[[ 8.66658080e+01 6.42359060e+01 7.22590726e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 6.42359060e+01 1.70463024e+02 5.27971466e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.22590726e+01 5.27971466e+01 1.52439260e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.15704170e+01
0.00000000e+00 -6.21526100e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.91810902e+01 -9.94294600e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -6.21526100e-02
-9.94294600e-02 5.89846621e+01]]
|
[[ 1.52439260e+02 7.22590726e+01 5.27971466e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.22590726e+01 8.66658080e+01 6.42359060e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.27971466e+01 6.42359060e+01 1.70463024e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.89846621e+01
-6.21526100e-02 -9.94294600e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -6.21526100e-02
8.15704170e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -9.94294600e-02
0.00000000e+00 5.91810902e+01]]
|
mp-1057
|
Al3Ni2
| 5
| 164
| 69.482423
|
Full Formula (Al3 Ni2)
Reduced Formula: Al3Ni2
abc : 4.042264 4.042264 4.910154
angles: 90.000000 90.000000 120.000002
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0 0
1 Al 0.333333 0.666667 0.647545
2 Al 0.666667 0.333333 0.352455
3 Ni 0.333333 0.666667 0.146688
4 Ni 0.666667 0.333333 0.853312
|
#\#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_Al3Ni2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.04226357
_cell_length_b 4.0422637009
_cell_length_c 4.91015366
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000007194
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 164
_chemical_formula_structural Al3Ni2
_chemical_formula_sum 'Al3 Ni2'
_cell_volume 69.4824226897
_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 0.000000 0.000000 0 . 1
Al Al2 1 0.333333 0.666667 0.647545 0 . 1
Al Al3 1 0.666667 0.333333 0.352455 0 . 1
Ni Ni4 1 0.333333 0.666667 0.146688 0 . 1
Ni Ni5 1 0.666667 0.333333 0.853312 0 . 1
|
Al3 Ni2
1.0
4.042264 0.000000 0.000000
-2.021132 3.500703 0.000000
0.000000 0.000000 4.910154
Al Ni
3 2
direct
0.000000 0.000000 0.000000 Al
0.333333 0.666667 0.647545 Al
0.666667 0.333333 0.352455 Al
0.333333 0.666667 0.146688 Ni
0.666667 0.333333 0.853312 Ni
| 0.048358
| 85.0969
| 85.503588
| 85.910275
| 130.34579
| 130.382766
| 130.419742
| 0.230924
|
[[ 4.90720262e-03 -1.47061966e-03 -8.18138841e-04 8.46225762e-05
-3.59775086e-06 5.52128380e-06]
[-1.47061966e-03 4.89348787e-03 -8.07349867e-04 -9.00256785e-05
-3.15815910e-06 1.10954570e-06]
[-8.18138841e-04 -8.07349867e-04 4.06342727e-03 1.18008531e-06
-3.41630521e-06 4.27828401e-06]
[ 8.46225762e-05 -9.00256785e-05 1.18008531e-06 1.16105722e-02
-7.06286336e-06 -7.55042902e-08]
[-3.59775086e-06 -3.15815910e-06 -3.41630521e-06 -7.06286336e-06
1.16227929e-02 2.14882999e-04]
[ 5.52128380e-06 1.10954570e-06 4.27828401e-06 -7.55042902e-08
2.14882999e-04 1.29095472e-02]]
|
[[ 2.39309719e+02 8.25541428e+01 6.45861029e+01 -1.11057498e+00
1.17272685e-01 -1.32808370e-01]
[ 8.25541428e+01 2.39788596e+02 6.42642944e+01 1.25111261e+00
1.11821067e-01 -7.90683150e-02]
[ 6.45861029e+01 6.42642944e+01 2.71870281e+02 0.00000000e+00
1.19680772e-01 -1.25237392e-01]
[-1.11057498e+00 1.25111261e+00 0.00000000e+00 8.61462263e+01
5.23449633e-02 0.00000000e+00]
[ 1.17272685e-01 1.11821067e-01 1.19680772e-01 5.23449633e-02
8.60644616e+01 -1.43266600e+00]
[-1.32808370e-01 -7.90683150e-02 -1.25237392e-01 0.00000000e+00
-1.43266600e+00 7.74860031e+01]]
|
[[ 2.39309719e+02 8.25541428e+01 6.45861029e+01 -1.11057498e+00
1.17272685e-01 -1.32808370e-01]
[ 8.25541428e+01 2.39788596e+02 6.42642944e+01 1.25111261e+00
1.11821067e-01 -7.90683150e-02]
[ 6.45861029e+01 6.42642944e+01 2.71870281e+02 0.00000000e+00
1.19680772e-01 -1.25237392e-01]
[-1.11057498e+00 1.25111261e+00 0.00000000e+00 8.61462263e+01
5.23449633e-02 0.00000000e+00]
[ 1.17272685e-01 1.11821067e-01 1.19680772e-01 5.23449633e-02
8.60644616e+01 -1.43266600e+00]
[-1.32808370e-01 -7.90683150e-02 -1.25237392e-01 0.00000000e+00
-1.43266600e+00 7.74860031e+01]]
|
mp-10597
|
Ag
| 2
| 194
| 36.163045
|
Full Formula (Ag2)
Reduced Formula: Ag
abc : 2.941367 2.941368 4.826540
angles: 90.000000 90.000000 120.000004
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Ag 0.333333 0.666667 0.25
1 Ag 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_Ag
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 2.94136661
_cell_length_b 2.94136744111
_cell_length_c 4.82654027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001787
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ag
_chemical_formula_sum Ag2
_cell_volume 36.1630454135
_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
Ag Ag1 1 0.333333 0.666667 0.250000 0 . 1
Ag Ag2 1 0.666667 0.333333 0.750000 0 . 1
|
Ag2
1.0
2.941367 0.000000 0.000000
-1.470684 2.547299 0.000000
0.000000 0.000000 4.826540
Ag
2
direct
0.333333 0.666667 0.250000 Ag
0.666667 0.333333 0.750000 Ag
| 0.239574
| 27.247875
| 27.899373
| 28.550871
| 87.519647
| 87.540358
| 87.561069
| 0.355951
|
[[ 0.01265933 -0.00613222 -0.00264828 0. 0. 0. ]
[-0.00613222 0.01278805 -0.00271347 0. 0. 0. ]
[-0.00264828 -0.00271347 0.00896656 0. 0. 0. ]
[ 0. 0. 0. 0.04150828 0. 0. ]
[ 0. 0. 0. 0. 0.04170557 0. ]
[ 0. 0. 0. 0. 0. 0.03907616]]
|
[[127.22986318 73.71720929 59.88578643 0. 0.
0. ]
[ 73.71720929 126.27569749 59.986098 0. 0.
0. ]
[ 59.88578643 59.986098 147.36586934 0. 0.
0. ]
[ 0. 0. 0. 24.09158054 0.
0. ]
[ 0. 0. 0. 0. 23.97761343
0. ]
[ 0. 0. 0. 0. 0.
25.59104934]]
|
[[127.22986318 73.71720929 59.88578643 0. 0.
0. ]
[ 73.71720929 126.27569749 59.986098 0. 0.
0. ]
[ 59.88578643 59.986098 147.36586934 0. 0.
0. ]
[ 0. 0. 0. 24.09158054 0.
0. ]
[ 0. 0. 0. 0. 23.97761343
0. ]
[ 0. 0. 0. 0. 0.
25.59104934]]
|
mp-10598
|
CuSn
| 4
| 194
| 77.524459
|
Full Formula (Cu2 Sn2)
Reduced Formula: CuSn
abc : 4.197770 4.197770 5.080083
angles: 90.000000 90.000000 120.000003
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 Cu 0 0 0
1 Cu 0 0 0.5
2 Sn 0.333333 0.666667 0.75
3 Sn 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_CuSn
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.19776997
_cell_length_b 4.19776997333
_cell_length_c 5.08008335
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999895
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural CuSn
_chemical_formula_sum 'Cu2 Sn2'
_cell_volume 77.5244588068
_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 0.000000 0.000000 0.000000 0 . 1
Cu Cu2 1 0.000000 0.000000 0.500000 0 . 1
Sn Sn3 1 0.333333 0.666667 0.750000 0 . 1
Sn Sn4 1 0.666667 0.333333 0.250000 0 . 1
|
Cu2 Sn2
1.0
4.197770 0.000000 0.000000
-2.098885 3.635375 0.000000
0.000000 0.000000 5.080083
Cu Sn
2 2
direct
0.000000 0.000000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.333333 0.666667 0.750000 Sn
0.666667 0.333333 0.250000 Sn
| 0.834197
| 31.492156
| 34.117959
| 36.743762
| 76.489644
| 76.504989
| 76.520333
| 0.305878
|
[[ 1.47916954e-02 -8.39330485e-03 -1.87420276e-03 0.00000000e+00
0.00000000e+00 5.99088430e-05]
[-8.39330485e-03 1.45182969e-02 -2.02671857e-03 0.00000000e+00
0.00000000e+00 -8.55898393e-05]
[-1.87420276e-03 -2.02671857e-03 8.35212528e-03 0.00000000e+00
0.00000000e+00 -1.56771091e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.14400945e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.16199907e-02 0.00000000e+00]
[ 5.99088430e-05 -8.55898393e-05 -1.56771091e-05 0.00000000e+00
0.00000000e+00 4.91011493e-02]]
|
[[1.13770407e+02 7.17678637e+01 4.29450063e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[7.17678637e+01 1.16566582e+02 4.43907637e+01 0.00000000e+00
0.00000000e+00 1.29799492e-01]
[4.29450063e+01 4.43907637e+01 1.40138742e+02 0.00000000e+00
0.00000000e+00 6.97251100e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 4.66415856e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.62534890e+01 0.00000000e+00]
[0.00000000e+00 1.29799492e-01 6.97251100e-02 0.00000000e+00
0.00000000e+00 2.03663706e+01]]
|
[[1.13770407e+02 7.17678637e+01 4.29450063e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[7.17678637e+01 1.16566582e+02 4.43907637e+01 0.00000000e+00
0.00000000e+00 1.29799492e-01]
[4.29450063e+01 4.43907637e+01 1.40138742e+02 0.00000000e+00
0.00000000e+00 6.97251100e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 4.66415856e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.62534890e+01 0.00000000e+00]
[0.00000000e+00 1.29799492e-01 6.97251100e-02 0.00000000e+00
0.00000000e+00 2.03663706e+01]]
|
mp-10608
|
Y3SnC
| 5
| 221
| 117.542544
|
Full Formula (Y3 Sn1 C1)
Reduced Formula: Y3SnC
abc : 4.898522 4.898522 4.898522
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Y 0.5 0 0.5
1 Y 0 0.5 0.5
2 Y 0.5 0.5 0
3 Sn 0 0 0
4 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_Y3SnC
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.89852162
_cell_length_b 4.89852162
_cell_length_c 4.89852162
_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 Y3SnC
_chemical_formula_sum 'Y3 Sn1 C1'
_cell_volume 117.542544414
_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 0.500000 0.000000 0.500000 0 . 1
Y Y2 1 0.000000 0.500000 0.500000 0 . 1
Y Y3 1 0.500000 0.500000 0.000000 0 . 1
Sn Sn4 1 0.000000 0.000000 0.000000 0 . 1
C C5 1 0.500000 0.500000 0.500000 0 . 1
|
Y3 Sn1 C1
1.0
4.898522 0.000000 0.000000
0.000000 4.898522 0.000000
0.000000 0.000000 4.898522
Y Sn C
3 1 1
direct
0.500000 0.000000 0.500000 Y
0.000000 0.500000 0.500000 Y
0.500000 0.500000 0.000000 Y
0.000000 0.000000 0.000000 Sn
0.500000 0.500000 0.500000 C
| 0.073654
| 62.222144
| 62.680432
| 63.138721
| 82.369435
| 82.369435
| 82.369435
| 0.196501
|
[[ 0.00593489 -0.00094389 -0.000944 0. 0. 0. ]
[-0.00094389 0.00593475 -0.00094404 0. 0. 0. ]
[-0.000944 -0.00094404 0.00593465 0. 0. 0. ]
[ 0. 0. 0. 0.01761408 0. 0. ]
[ 0. 0. 0. 0. 0.01761407 0. ]
[ 0. 0. 0. 0. 0. 0.01761412]]
|
[[179.28200575 33.90818059 33.91151129 0. 0.
0. ]
[ 33.90818059 179.28645925 33.91317474 0. 0.
0. ]
[ 33.91151129 33.91317474 179.29071972 0. 0.
0. ]
[ 0. 0. 0. 56.77274993 0.
0. ]
[ 0. 0. 0. 0. 56.77278959
0. ]
[ 0. 0. 0. 0. 0.
56.77262412]]
|
[[179.28200575 33.90818059 33.91151129 0. 0.
0. ]
[ 33.90818059 179.28645925 33.91317474 0. 0.
0. ]
[ 33.91151129 33.91317474 179.29071972 0. 0.
0. ]
[ 0. 0. 0. 56.77274993 0.
0. ]
[ 0. 0. 0. 0. 56.77278959
0. ]
[ 0. 0. 0. 0. 0.
56.77262412]]
|
mp-10635
|
SnSb
| 8
| 225
| 236.847682
|
Full Formula (Sn4 Sb4)
Reduced Formula: SnSb
abc : 6.187137 6.187137 6.187137
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 Sn 0 0 0.5
1 Sn 0 0.5 0
2 Sn 0.5 0 0
3 Sn 0.5 0.5 0.5
4 Sb 0 0 0
5 Sb 0 0.5 0.5
6 Sb 0.5 0 0.5
7 Sb 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_SnSb
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.18713672
_cell_length_b 6.18713672
_cell_length_c 6.18713672
_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 SnSb
_chemical_formula_sum 'Sn4 Sb4'
_cell_volume 236.847682052
_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 0.000000 0.000000 0.500000 0 . 1
Sn Sn2 1 0.000000 0.500000 0.000000 0 . 1
Sn Sn3 1 0.500000 0.000000 0.000000 0 . 1
Sn Sn4 1 0.500000 0.500000 0.500000 0 . 1
Sb Sb5 1 0.000000 0.000000 0.000000 0 . 1
Sb Sb6 1 0.000000 0.500000 0.500000 0 . 1
Sb Sb7 1 0.500000 0.000000 0.500000 0 . 1
Sb Sb8 1 0.500000 0.500000 0.000000 0 . 1
|
Sn4 Sb4
1.0
6.187137 0.000000 0.000000
0.000000 6.187137 0.000000
0.000000 0.000000 6.187137
Sn Sb
4 4
direct
0.000000 0.000000 0.500000 Sn
0.000000 0.500000 0.000000 Sn
0.500000 0.000000 0.000000 Sn
0.500000 0.500000 0.500000 Sn
0.000000 0.000000 0.000000 Sb
0.000000 0.500000 0.500000 Sb
0.500000 0.000000 0.500000 Sb
0.500000 0.500000 0.000000 Sb
| 1.850595
| 19.559105
| 23.178703
| 26.798301
| 50.133372
| 50.133372
| 50.133372
| 0.299699
|
[[ 0.00950028 -0.00142569 -0.00142567 0. 0. 0. ]
[-0.00142569 0.00950033 -0.00142569 0. 0. 0. ]
[-0.00142567 -0.00142569 0.00950029 0. 0. 0. ]
[ 0. 0. 0. 0.07064341 0. 0. ]
[ 0. 0. 0. 0. 0.07064402 0. ]
[ 0. 0. 0. 0. 0. 0.07064406]]
|
[[111.15022135 19.62510145 19.62495888 0. 0.
0. ]
[ 19.62510145 111.14972416 19.62510141 0. 0.
0. ]
[ 19.62495888 19.62510141 111.15007505 0. 0.
0. ]
[ 0. 0. 0. 14.15560254 0.
0. ]
[ 0. 0. 0. 0. 14.15548007
0. ]
[ 0. 0. 0. 0. 0.
14.15547133]]
|
[[111.15022135 19.62510145 19.62495888 0. 0.
0. ]
[ 19.62510145 111.14972416 19.62510141 0. 0.
0. ]
[ 19.62495888 19.62510141 111.15007505 0. 0.
0. ]
[ 0. 0. 0. 14.15560254 0.
0. ]
[ 0. 0. 0. 0. 14.15548007
0. ]
[ 0. 0. 0. 0. 0.
14.15547133]]
|
mp-1067
|
LiAl
| 8
| 227
| 128.509432
|
Full Formula (Li4 Al4)
Reduced Formula: LiAl
abc : 4.504475 4.504475 6.333542
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- ---- -----
0 Li 0.5 0.25 0.125
1 Li 0.5 0.75 0.875
2 Li 0 0.75 0.625
3 Li 0 0.25 0.375
4 Al 0 0.75 0.125
5 Al 0 0.25 0.875
6 Al 0.5 0.25 0.625
7 Al 0.5 0.75 0.375
|
#\#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_LiAl
_symmetry_space_group_name_H-M 'I4_1/amd'
_cell_length_a 4.5044749
_cell_length_b 4.5044749
_cell_length_c 6.3335421
_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 LiAl
_chemical_formula_sum 'Li4 Al4'
_cell_volume 128.50943206
_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 0.500000 0.250000 0.125000 0 . 1
Li Li2 1 0.500000 0.750000 0.875000 0 . 1
Li Li3 1 0.000000 0.750000 0.625000 0 . 1
Li Li4 1 0.000000 0.250000 0.375000 0 . 1
Al Al5 1 0.000000 0.750000 0.125000 0 . 1
Al Al6 1 0.000000 0.250000 0.875000 0 . 1
Al Al7 1 0.500000 0.250000 0.625000 0 . 1
Al Al8 1 0.500000 0.750000 0.375000 0 . 1
|
Li4 Al4
1.0
4.504475 0.000000 0.000000
0.000000 4.504475 0.000000
0.000000 0.000000 6.333542
Li Al
4 4
direct
0.500000 0.250000 0.125000 Li
0.500000 0.750000 0.875000 Li
0.000000 0.750000 0.625000 Li
0.000000 0.250000 0.375000 Li
0.000000 0.750000 0.125000 Al
0.000000 0.250000 0.875000 Al
0.500000 0.250000 0.625000 Al
0.500000 0.750000 0.375000 Al
| 1.492646
| 34.965777
| 40.184929
| 45.404081
| 49.794381
| 49.794388
| 49.794396
| 0.182028
|
[[ 9.98025875e-03 2.16051207e-03 -5.44747160e-03 -7.31550449e-06
1.01646300e-05 1.51695979e-08]
[ 2.16051207e-03 9.98036120e-03 -5.44751474e-03 -1.58508614e-06
2.78023365e-05 1.66325625e-07]
[-5.44747160e-03 -5.44751474e-03 1.75909159e-02 3.99431951e-06
-2.93732667e-05 -1.60006713e-07]
[-7.31550449e-06 -1.58508614e-06 3.99431951e-06 1.65801748e-02
-9.38159825e-07 1.12332785e-04]
[ 1.01646300e-05 2.78023365e-05 -2.93732667e-05 -9.38159825e-07
1.65904915e-02 1.05653874e-04]
[ 1.51695979e-08 1.66325625e-07 -1.60006713e-07 1.12332785e-04
1.05653874e-04 4.81116171e-02]]
|
[[ 1.20973553e+02 -6.90757449e+00 3.53233856e+01 4.42058417e-02
0.00000000e+00 0.00000000e+00]
[-6.90757449e+00 1.20972723e+02 3.53232250e+01 0.00000000e+00
-1.35954555e-01 0.00000000e+00]
[ 3.53233856e+01 3.53232250e+01 7.87252157e+01 0.00000000e+00
5.85455483e-02 0.00000000e+00]
[ 4.42058417e-02 0.00000000e+00 0.00000000e+00 6.03139689e+01
4.28042333e-03 -1.40832702e-01]
[ 0.00000000e+00 -1.35954555e-01 5.85455483e-02 4.28042333e-03
6.02766644e+01 -1.32377840e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.40832702e-01
-1.32377840e-01 2.07856203e+01]]
|
[[ 1.20973553e+02 -6.90757449e+00 3.53233856e+01 4.42058417e-02
0.00000000e+00 0.00000000e+00]
[-6.90757449e+00 1.20972723e+02 3.53232250e+01 0.00000000e+00
-1.35954555e-01 0.00000000e+00]
[ 3.53233856e+01 3.53232250e+01 7.87252157e+01 0.00000000e+00
5.85455483e-02 0.00000000e+00]
[ 4.42058417e-02 0.00000000e+00 0.00000000e+00 6.03139689e+01
4.28042333e-03 -1.40832702e-01]
[ 0.00000000e+00 -1.35954555e-01 5.85455483e-02 4.28042333e-03
6.02766644e+01 -1.32377840e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.40832702e-01
-1.32377840e-01 2.07856203e+01]]
|
mp-10676
|
Sc2AlSi2
| 10
| 127
| 174.766317
|
Full Formula (Sc4 Al2 Si4)
Reduced Formula: Sc2AlSi2
abc : 6.602151 6.602151 4.009469
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- -------- -------- ---
0 Sc 0.675784 0.824216 0.5
1 Sc 0.324216 0.175784 0.5
2 Sc 0.175784 0.675784 0.5
3 Sc 0.824216 0.324216 0.5
4 Al 0 0 0
5 Al 0.5 0.5 0
6 Si 0.873668 0.626332 0
7 Si 0.126332 0.373668 0
8 Si 0.373668 0.873668 0
9 Si 0.626332 0.126332 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_Sc2AlSi2
_symmetry_space_group_name_H-M P4/mbm
_cell_length_a 6.60215085
_cell_length_b 6.60215085
_cell_length_c 4.00946888
_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 127
_chemical_formula_structural Sc2AlSi2
_chemical_formula_sum 'Sc4 Al2 Si4'
_cell_volume 174.766316674
_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 0.675784 0.824216 0.500000 0 . 1
Sc Sc2 1 0.324216 0.175784 0.500000 0 . 1
Sc Sc3 1 0.175784 0.675784 0.500000 0 . 1
Sc Sc4 1 0.824216 0.324216 0.500000 0 . 1
Al Al5 1 0.000000 0.000000 0.000000 0 . 1
Al Al6 1 0.500000 0.500000 0.000000 0 . 1
Si Si7 1 0.873668 0.626332 0.000000 0 . 1
Si Si8 1 0.126332 0.373668 0.000000 0 . 1
Si Si9 1 0.373668 0.873668 0.000000 0 . 1
Si Si10 1 0.626332 0.126332 0.000000 0 . 1
|
Sc4 Al2 Si4
1.0
6.602151 0.000000 0.000000
0.000000 6.602151 0.000000
0.000000 0.000000 4.009469
Sc Al Si
4 2 4
direct
0.675784 0.824216 0.500000 Sc
0.324216 0.175784 0.500000 Sc
0.175784 0.675784 0.500000 Sc
0.824216 0.324216 0.500000 Sc
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.000000 Al
0.873668 0.626332 0.000000 Si
0.126332 0.373668 0.000000 Si
0.373668 0.873668 0.000000 Si
0.626332 0.126332 0.000000 Si
| 0.26085
| 72.398555
| 74.269971
| 76.141388
| 101.396024
| 101.515756
| 101.635489
| 0.205914
|
[[ 0.00684868 -0.00211483 -0.00162619 0. 0. 0. ]
[-0.00211483 0.00684868 -0.0016262 0. 0. 0. ]
[-0.00162619 -0.0016262 0.00689939 0. 0. 0. ]
[ 0. 0. 0. 0.01049831 0. 0. ]
[ 0. 0. 0. 0. 0.01049832 0. ]
[ 0. 0. 0. 0. 0. 0.01344689]]
|
[[181.81316063 70.24978636 59.41149714 0. 0.
0. ]
[ 70.24978636 181.81338981 59.41163816 0. 0.
0. ]
[ 59.41149714 59.41163816 172.94700253 0. 0.
0. ]
[ 0. 0. 0. 95.25342114 0.
0. ]
[ 0. 0. 0. 0. 95.25336418
0. ]
[ 0. 0. 0. 0. 0.
74.36661111]]
|
[[181.81316063 70.24978636 59.41149714 0. 0.
0. ]
[ 70.24978636 181.81338981 59.41163816 0. 0.
0. ]
[ 59.41149714 59.41163816 172.94700253 0. 0.
0. ]
[ 0. 0. 0. 95.25342114 0.
0. ]
[ 0. 0. 0. 0. 95.25336418
0. ]
[ 0. 0. 0. 0. 0.
74.36661111]]
|
mp-1069
|
HfSi2
| 12
| 63
| 196.804433
|
Full Formula (Hf4 Si8)
Reduced Formula: HfSi2
abc : 3.683905 14.590833 3.661393
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- --- -------- ----
0 Hf 0 0.894595 0.25
1 Hf 0 0.105405 0.75
2 Hf 0.5 0.394595 0.25
3 Hf 0.5 0.605405 0.75
4 Si 0.5 0.750197 0.25
5 Si 0.5 0.249803 0.75
6 Si 0.5 0.94573 0.75
7 Si 0.5 0.05427 0.25
8 Si 0 0.250197 0.25
9 Si 0 0.749803 0.75
10 Si 0 0.44573 0.75
11 Si 0 0.55427 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_HfSi2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.68390504
_cell_length_b 14.59083347
_cell_length_c 3.66139302
_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 HfSi2
_chemical_formula_sum 'Hf4 Si8'
_cell_volume 196.804433105
_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 0.000000 0.894595 0.250000 0 . 1
Hf Hf2 1 0.000000 0.105405 0.750000 0 . 1
Hf Hf3 1 0.500000 0.394595 0.250000 0 . 1
Hf Hf4 1 0.500000 0.605405 0.750000 0 . 1
Si Si5 1 0.500000 0.750197 0.250000 0 . 1
Si Si6 1 0.500000 0.249803 0.750000 0 . 1
Si Si7 1 0.500000 0.945730 0.750000 0 . 1
Si Si8 1 0.500000 0.054270 0.250000 0 . 1
Si Si9 1 0.000000 0.250197 0.250000 0 . 1
Si Si10 1 0.000000 0.749803 0.750000 0 . 1
Si Si11 1 0.000000 0.445730 0.750000 0 . 1
Si Si12 1 0.000000 0.554270 0.250000 0 . 1
|
Hf4 Si8
1.0
3.683905 0.000000 0.000000
0.000000 14.590833 0.000000
0.000000 0.000000 3.661393
Hf Si
4 8
direct
0.000000 0.894595 0.250000 Hf
0.000000 0.105405 0.750000 Hf
0.500000 0.394595 0.250000 Hf
0.500000 0.605405 0.750000 Hf
0.500000 0.750197 0.250000 Si
0.500000 0.249803 0.750000 Si
0.500000 0.945730 0.750000 Si
0.500000 0.054270 0.250000 Si
0.000000 0.250197 0.250000 Si
0.000000 0.749803 0.750000 Si
0.000000 0.445730 0.750000 Si
0.000000 0.554270 0.250000 Si
| 0.309202
| 91.009811
| 93.550952
| 96.092094
| 129.970469
| 131.919118
| 133.867767
| 0.213215
|
[[ 0.00532984 -0.00171342 -0.00139646 0. 0. 0. ]
[-0.00171342 0.00655396 -0.00125414 0. 0. 0. ]
[-0.00139646 -0.00125414 0.00453827 0. 0. 0. ]
[ 0. 0. 0. 0.00956605 0. 0. ]
[ 0. 0. 0. 0. 0.00820185 0. ]
[ 0. 0. 0. 0. 0. 0.00945646]]
|
[[238.65464476 80.71238805 95.74018015 0. 0.
0. ]
[ 80.71238805 188.39517462 76.89814549 0. 0.
0. ]
[ 95.74018015 76.89814549 271.05865654 0. 0.
0. ]
[ 0. 0. 0. 104.5364076 0.
0. ]
[ 0. 0. 0. 0. 121.92370824
0. ]
[ 0. 0. 0. 0. 0.
105.74776431]]
|
[[238.65464476 80.71238805 95.74018015 0. 0.
0. ]
[ 80.71238805 188.39517462 76.89814549 0. 0.
0. ]
[ 95.74018015 76.89814549 271.05865654 0. 0.
0. ]
[ 0. 0. 0. 104.5364076 0.
0. ]
[ 0. 0. 0. 0. 121.92370824
0. ]
[ 0. 0. 0. 0. 0.
105.74776431]]
|
mp-10695
|
ZnS
| 8
| 216
| 161.968638
|
Full Formula (Zn4 S4)
Reduced Formula: ZnS
abc : 5.451010 5.451010 5.451010
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Zn 0 0 0
1 Zn 0 0.5 0.5
2 Zn 0.5 0 0.5
3 Zn 0.5 0.5 0
4 S 0.25 0.75 0.75
5 S 0.25 0.25 0.25
6 S 0.75 0.75 0.25
7 S 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_ZnS
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.45100997
_cell_length_b 5.45100997
_cell_length_c 5.45100997
_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 ZnS
_chemical_formula_sum 'Zn4 S4'
_cell_volume 161.96863758
_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 0.000000 0.000000 0.000000 0 . 1
Zn Zn2 1 0.000000 0.500000 0.500000 0 . 1
Zn Zn3 1 0.500000 0.000000 0.500000 0 . 1
Zn Zn4 1 0.500000 0.500000 0.000000 0 . 1
S S5 1 0.250000 0.750000 0.750000 0 . 1
S S6 1 0.250000 0.250000 0.250000 0 . 1
S S7 1 0.750000 0.750000 0.250000 0 . 1
S S8 1 0.750000 0.250000 0.750000 0 . 1
|
Zn4 S4
1.0
5.451010 0.000000 0.000000
0.000000 5.451010 0.000000
0.000000 0.000000 5.451010
Zn S
4 4
direct
0.000000 0.000000 0.000000 Zn
0.000000 0.500000 0.500000 Zn
0.500000 0.000000 0.500000 Zn
0.500000 0.500000 0.000000 Zn
0.250000 0.750000 0.750000 S
0.250000 0.250000 0.250000 S
0.750000 0.750000 0.250000 S
0.750000 0.250000 0.750000 S
| 0.814109
| 30.667805
| 33.164499
| 35.661193
| 68.253065
| 68.253065
| 68.253065
| 0.290913
|
[[ 0.01787331 -0.00649479 -0.00649475 0. 0. 0. ]
[-0.00649479 0.01787343 -0.00649483 0. 0. 0. ]
[-0.00649475 -0.00649483 0.01787337 0. 0. 0. ]
[ 0. 0. 0. 0.02185473 0. 0. ]
[ 0. 0. 0. 0. 0.02185528 0. ]
[ 0. 0. 0. 0. 0. 0.02185478]]
|
[[95.61133807 54.57399057 54.5740004 0. 0. 0. ]
[54.57399057 95.61097295 54.57404844 0. 0. 0. ]
[54.5740004 54.57404844 95.61119761 0. 0. 0. ]
[ 0. 0. 0. 45.75668817 0. 0. ]
[ 0. 0. 0. 0. 45.75554177 0. ]
[ 0. 0. 0. 0. 0. 45.75658106]]
|
[[95.61133807 54.57399057 54.5740004 0. 0. 0. ]
[54.57399057 95.61097295 54.57404844 0. 0. 0. ]
[54.5740004 54.57404844 95.61119761 0. 0. 0. ]
[ 0. 0. 0. 45.75668817 0. 0. ]
[ 0. 0. 0. 0. 45.75554177 0. ]
[ 0. 0. 0. 0. 0. 45.75658106]]
|
mp-10711
|
VSi2
| 9
| 180
| 115.022627
|
Full Formula (V3 Si6)
Reduced Formula: VSi2
abc : 4.567445 4.567444 6.366577
angles: 90.000000 90.000000 119.999997
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 V 0 0.5 0.166667
1 V 0.5 0.5 0.833333
2 V 0.5 0 0.5
3 Si 0.837391 0.674783 0.5
4 Si 0.162609 0.837391 0.833333
5 Si 0.674783 0.837391 0.166667
6 Si 0.162609 0.325217 0.5
7 Si 0.837391 0.162609 0.833333
8 Si 0.325217 0.162609 0.166667
|
#\#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_VSi2
_symmetry_space_group_name_H-M 'P6_222'
_cell_length_a 4.56744501
_cell_length_b 4.567444746
_cell_length_c 6.366577
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999994742
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 180
_chemical_formula_structural VSi2
_chemical_formula_sum 'V3 Si6'
_cell_volume 115.022626485
_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
V V1 1 0.000000 0.500000 0.166667 0 . 1
V V2 1 0.500000 0.500000 0.833333 0 . 1
V V3 1 0.500000 0.000000 0.500000 0 . 1
Si Si4 1 0.837391 0.674783 0.500000 0 . 1
Si Si5 1 0.162609 0.837391 0.833333 0 . 1
Si Si6 1 0.674783 0.837391 0.166667 0 . 1
Si Si7 1 0.162609 0.325217 0.500000 0 . 1
Si Si8 1 0.837391 0.162609 0.833333 0 . 1
Si Si9 1 0.325217 0.162609 0.166667 0 . 1
|
V3 Si6
1.0
4.567445 0.000000 0.000000
-2.283722 3.955523 0.000000
0.000000 0.000000 6.366577
V Si
3 6
direct
0.000000 0.500000 0.166667 V
0.500000 0.500000 0.833333 V
0.500000 0.000000 0.500000 V
0.837391 0.674783 0.500000 Si
0.162609 0.837391 0.833333 Si
0.674783 0.837391 0.166667 Si
0.162609 0.325217 0.500000 Si
0.837391 0.162609 0.833333 Si
0.325217 0.162609 0.166667 Si
| 0.048199
| 146.344535
| 146.923804
| 147.503073
| 173.749509
| 174.49809
| 175.246671
| 0.171271
|
[[ 2.88471992e-03 -3.55142160e-04 -4.49345923e-04 0.00000000e+00
0.00000000e+00 -3.00118678e-07]
[-3.55142160e-04 2.87512961e-03 -4.44517807e-04 0.00000000e+00
0.00000000e+00 4.19752190e-07]
[-4.49345923e-04 -4.44517807e-04 2.49357420e-03 0.00000000e+00
0.00000000e+00 1.12898025e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.45454688e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.48586202e-03 0.00000000e+00]
[-3.00118678e-07 4.19752190e-07 1.12898025e-06 0.00000000e+00
0.00000000e+00 6.55563457e-03]]
|
[[ 3.65498267e+02 5.68983112e+01 7.60063481e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.68983112e+01 3.66525736e+02 7.55920072e+01 0.00000000e+00
0.00000000e+00 -3.38816350e-02]
[ 7.60063481e+01 7.55920072e+01 4.28202706e+02 0.00000000e+00
0.00000000e+00 -7.51035433e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.34146316e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.33585150e+02 0.00000000e+00]
[ 0.00000000e+00 -3.38816350e-02 -7.51035433e-02 0.00000000e+00
0.00000000e+00 1.52540549e+02]]
|
[[ 3.65498267e+02 5.68983112e+01 7.60063481e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.68983112e+01 3.66525736e+02 7.55920072e+01 0.00000000e+00
0.00000000e+00 -3.38816350e-02]
[ 7.60063481e+01 7.55920072e+01 4.28202706e+02 0.00000000e+00
0.00000000e+00 -7.51035433e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.34146316e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.33585150e+02 0.00000000e+00]
[ 0.00000000e+00 -3.38816350e-02 -7.51035433e-02 0.00000000e+00
0.00000000e+00 1.52540549e+02]]
|
mp-10712
|
ScRh3C
| 5
| 221
| 69.265871
|
Full Formula (Sc1 Rh3 C1)
Reduced Formula: ScRh3C
abc : 4.106827 4.106827 4.106827
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Sc 0 0 0
1 Rh 0 0.5 0.5
2 Rh 0.5 0 0.5
3 Rh 0.5 0.5 0
4 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_ScRh3C
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.10682724
_cell_length_b 4.10682724
_cell_length_c 4.10682724
_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 ScRh3C
_chemical_formula_sum 'Sc1 Rh3 C1'
_cell_volume 69.2658713493
_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
Rh Rh2 1 0.000000 0.500000 0.500000 0 . 1
Rh Rh3 1 0.500000 0.000000 0.500000 0 . 1
Rh Rh4 1 0.500000 0.500000 0.000000 0 . 1
C C5 1 0.500000 0.500000 0.500000 0 . 1
|
Sc1 Rh3 C1
1.0
4.106827 0.000000 0.000000
0.000000 4.106827 0.000000
0.000000 0.000000 4.106827
Sc Rh C
1 3 1
direct
0.000000 0.000000 0.000000 Sc
0.000000 0.500000 0.500000 Rh
0.500000 0.000000 0.500000 Rh
0.500000 0.500000 0.000000 Rh
0.500000 0.500000 0.500000 C
| 0.083357
| 89.723665
| 90.471578
| 91.219491
| 214.967767
| 214.967767
| 214.967767
| 0.315458
|
[[ 0.00366436 -0.00105687 -0.00105687 0. 0. 0. ]
[-0.00105687 0.00366434 -0.00105686 0. 0. 0. ]
[-0.00105687 -0.00105686 0.00366437 0. 0. 0. ]
[ 0. 0. 0. 0.01228055 0. 0. ]
[ 0. 0. 0. 0. 0.01228055 0. ]
[ 0. 0. 0. 0. 0. 0.01228066]]
|
[[356.17353551 144.36477287 144.3645607 0. 0.
0. ]
[144.36477287 356.17544264 144.3645265 0. 0.
0. ]
[144.3645607 144.3645265 356.17320797 0. 0.
0. ]
[ 0. 0. 0. 81.429567 0.
0. ]
[ 0. 0. 0. 0. 81.42959932
0. ]
[ 0. 0. 0. 0. 0.
81.42884565]]
|
[[356.17353551 144.36477287 144.3645607 0. 0.
0. ]
[144.36477287 356.17544264 144.3645265 0. 0.
0. ]
[144.3645607 144.3645265 356.17320797 0. 0.
0. ]
[ 0. 0. 0. 81.429567 0.
0. ]
[ 0. 0. 0. 0. 81.42959932
0. ]
[ 0. 0. 0. 0. 0.
81.42884565]]
|
mp-10721
|
Ti2C
| 48
| 227
| 645.042687
|
Full Formula (Ti32 C16)
Reduced Formula: Ti2C
abc : 8.640313 8.640313 8.640313
angles: 90.000000 90.000000 90.000000
Sites (48)
# SP a b c
--- ---- ------- ------- -------
0 Ti 0.74396 0.00604 0.00604
1 Ti 0.74396 0.24396 0.24396
2 Ti 0.50604 0.24396 0.00604
3 Ti 0.99396 0.49396 0.75604
4 Ti 0.75604 0.25604 0.75604
5 Ti 0.75604 0.49396 0.99396
6 Ti 0.99396 0.25604 0.99396
7 Ti 0.50604 0.00604 0.24396
8 Ti 0.74396 0.50604 0.50604
9 Ti 0.74396 0.74396 0.74396
10 Ti 0.50604 0.74396 0.50604
11 Ti 0.99396 0.99396 0.25604
12 Ti 0.75604 0.75604 0.25604
13 Ti 0.75604 0.99396 0.49396
14 Ti 0.99396 0.75604 0.49396
15 Ti 0.50604 0.50604 0.74396
16 Ti 0.24396 0.00604 0.50604
17 Ti 0.24396 0.24396 0.74396
18 Ti 0.00604 0.24396 0.50604
19 Ti 0.49396 0.49396 0.25604
20 Ti 0.25604 0.25604 0.25604
21 Ti 0.25604 0.49396 0.49396
22 Ti 0.49396 0.25604 0.49396
23 Ti 0.00604 0.00604 0.74396
24 Ti 0.24396 0.50604 0.00604
25 Ti 0.24396 0.74396 0.24396
26 Ti 0.00604 0.74396 0.00604
27 Ti 0.49396 0.99396 0.75604
28 Ti 0.25604 0.75604 0.75604
29 Ti 0.25604 0.99396 0.99396
30 Ti 0.49396 0.75604 0.99396
31 Ti 0.00604 0.50604 0.24396
32 C 0 0.5 0
33 C 0 0.25 0.75
34 C 0.75 0.5 0.75
35 C 0.75 0.25 0
36 C 0 0 0.5
37 C 0 0.75 0.25
38 C 0.75 0 0.25
39 C 0.75 0.75 0.5
40 C 0.5 0.5 0.5
41 C 0.5 0.25 0.25
42 C 0.25 0.5 0.25
43 C 0.25 0.25 0.5
44 C 0.5 0 0
45 C 0.5 0.75 0.75
46 C 0.25 0 0.75
47 C 0.25 0.75 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_Ti2C
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 8.6403132
_cell_length_b 8.6403132
_cell_length_c 8.6403132
_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 Ti2C
_chemical_formula_sum 'Ti32 C16'
_cell_volume 645.042687307
_cell_formula_units_Z 16
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 0.743960 0.006040 0.006040 0 . 1
Ti Ti2 1 0.743960 0.243960 0.243960 0 . 1
Ti Ti3 1 0.506040 0.243960 0.006040 0 . 1
Ti Ti4 1 0.993960 0.493960 0.756040 0 . 1
Ti Ti5 1 0.756040 0.256040 0.756040 0 . 1
Ti Ti6 1 0.756040 0.493960 0.993960 0 . 1
Ti Ti7 1 0.993960 0.256040 0.993960 0 . 1
Ti Ti8 1 0.506040 0.006040 0.243960 0 . 1
Ti Ti9 1 0.743960 0.506040 0.506040 0 . 1
Ti Ti10 1 0.743960 0.743960 0.743960 0 . 1
Ti Ti11 1 0.506040 0.743960 0.506040 0 . 1
Ti Ti12 1 0.993960 0.993960 0.256040 0 . 1
Ti Ti13 1 0.756040 0.756040 0.256040 0 . 1
Ti Ti14 1 0.756040 0.993960 0.493960 0 . 1
Ti Ti15 1 0.993960 0.756040 0.493960 0 . 1
Ti Ti16 1 0.506040 0.506040 0.743960 0 . 1
Ti Ti17 1 0.243960 0.006040 0.506040 0 . 1
Ti Ti18 1 0.243960 0.243960 0.743960 0 . 1
Ti Ti19 1 0.006040 0.243960 0.506040 0 . 1
Ti Ti20 1 0.493960 0.493960 0.256040 0 . 1
Ti Ti21 1 0.256040 0.256040 0.256040 0 . 1
Ti Ti22 1 0.256040 0.493960 0.493960 0 . 1
Ti Ti23 1 0.493960 0.256040 0.493960 0 . 1
Ti Ti24 1 0.006040 0.006040 0.743960 0 . 1
Ti Ti25 1 0.243960 0.506040 0.006040 0 . 1
Ti Ti26 1 0.243960 0.743960 0.243960 0 . 1
Ti Ti27 1 0.006040 0.743960 0.006040 0 . 1
Ti Ti28 1 0.493960 0.993960 0.756040 0 . 1
Ti Ti29 1 0.256040 0.756040 0.756040 0 . 1
Ti Ti30 1 0.256040 0.993960 0.993960 0 . 1
Ti Ti31 1 0.493960 0.756040 0.993960 0 . 1
Ti Ti32 1 0.006040 0.506040 0.243960 0 . 1
C C33 1 0.000000 0.500000 0.000000 0 . 1
C C34 1 0.000000 0.250000 0.750000 0 . 1
C C35 1 0.750000 0.500000 0.750000 0 . 1
C C36 1 0.750000 0.250000 0.000000 0 . 1
C C37 1 0.000000 0.000000 0.500000 0 . 1
C C38 1 0.000000 0.750000 0.250000 0 . 1
C C39 1 0.750000 0.000000 0.250000 0 . 1
C C40 1 0.750000 0.750000 0.500000 0 . 1
C C41 1 0.500000 0.500000 0.500000 0 . 1
C C42 1 0.500000 0.250000 0.250000 0 . 1
C C43 1 0.250000 0.500000 0.250000 0 . 1
C C44 1 0.250000 0.250000 0.500000 0 . 1
C C45 1 0.500000 0.000000 0.000000 0 . 1
C C46 1 0.500000 0.750000 0.750000 0 . 1
C C47 1 0.250000 0.000000 0.750000 0 . 1
C C48 1 0.250000 0.750000 0.000000 0 . 1
|
Ti32 C16
1.0
8.640313 0.000000 0.000000
0.000000 8.640313 0.000000
0.000000 0.000000 8.640313
Ti C
32 16
direct
0.743960 0.006040 0.006040 Ti
0.743960 0.243960 0.243960 Ti
0.506040 0.243960 0.006040 Ti
0.993960 0.493960 0.756040 Ti
0.756040 0.256040 0.756040 Ti
0.756040 0.493960 0.993960 Ti
0.993960 0.256040 0.993960 Ti
0.506040 0.006040 0.243960 Ti
0.743960 0.506040 0.506040 Ti
0.743960 0.743960 0.743960 Ti
0.506040 0.743960 0.506040 Ti
0.993960 0.993960 0.256040 Ti
0.756040 0.756040 0.256040 Ti
0.756040 0.993960 0.493960 Ti
0.993960 0.756040 0.493960 Ti
0.506040 0.506040 0.743960 Ti
0.243960 0.006040 0.506040 Ti
0.243960 0.243960 0.743960 Ti
0.006040 0.243960 0.506040 Ti
0.493960 0.493960 0.256040 Ti
0.256040 0.256040 0.256040 Ti
0.256040 0.493960 0.493960 Ti
0.493960 0.256040 0.493960 Ti
0.006040 0.006040 0.743960 Ti
0.243960 0.506040 0.006040 Ti
0.243960 0.743960 0.243960 Ti
0.006040 0.743960 0.006040 Ti
0.493960 0.993960 0.756040 Ti
0.256040 0.756040 0.756040 Ti
0.256040 0.993960 0.993960 Ti
0.493960 0.756040 0.993960 Ti
0.006040 0.506040 0.243960 Ti
0.000000 0.500000 0.000000 C
0.000000 0.250000 0.750000 C
0.750000 0.500000 0.750000 C
0.750000 0.250000 0.000000 C
0.000000 0.000000 0.500000 C
0.000000 0.750000 0.250000 C
0.750000 0.000000 0.250000 C
0.750000 0.750000 0.500000 C
0.500000 0.500000 0.500000 C
0.500000 0.250000 0.250000 C
0.250000 0.500000 0.250000 C
0.250000 0.250000 0.500000 C
0.500000 0.000000 0.000000 C
0.500000 0.750000 0.750000 C
0.250000 0.000000 0.750000 C
0.250000 0.750000 0.000000 C
| 1.067297
| 70.647921
| 78.188151
| 85.728382
| 138.937887
| 138.93789
| 138.937892
| 0.263067
|
[[ 8.15679921e-03 -2.87800925e-03 -2.88012307e-03 8.16589587e-07
8.22832305e-07 0.00000000e+00]
[-2.87800925e-03 8.15666341e-03 -2.88008091e-03 8.16577636e-07
8.22820262e-07 0.00000000e+00]
[-2.88012307e-03 -2.88008091e-03 8.16042466e-03 -2.31369204e-06
-2.33137990e-06 0.00000000e+00]
[ 8.16589587e-07 8.16577636e-07 -2.31369204e-06 8.87484999e-03
6.61006668e-10 0.00000000e+00]
[ 8.22832305e-07 8.22820262e-07 -2.33137990e-06 6.61006668e-10
8.87482697e-03 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.87434701e-03]]
|
[[1.99357908e+02 1.08736506e+02 1.08737631e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.08736506e+02 1.99360869e+02 1.08738208e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.08737631e+02 1.08738208e+02 1.99297563e+02 3.19471267e-02
3.21914417e-02 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 3.19471267e-02 1.12677969e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 3.21914417e-02 0.00000000e+00
1.12678262e+02 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.12684347e+02]]
|
[[1.99357908e+02 1.08736506e+02 1.08737631e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.08736506e+02 1.99360869e+02 1.08738208e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.08737631e+02 1.08738208e+02 1.99297563e+02 3.19471267e-02
3.21914417e-02 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 3.19471267e-02 1.12677969e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 3.21914417e-02 0.00000000e+00
1.12678262e+02 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.12684347e+02]]
|
mp-1073
|
CaCd
| 2
| 221
| 57.213511
|
Full Formula (Ca1 Cd1)
Reduced Formula: CaCd
abc : 3.853300 3.853300 3.853300
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ca 0 0 0
1 Cd 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_CaCd
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.8533004
_cell_length_b 3.8533004
_cell_length_c 3.8533004
_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 CaCd
_chemical_formula_sum 'Ca1 Cd1'
_cell_volume 57.2135113829
_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
Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1
Cd Cd2 1 0.500000 0.500000 0.500000 0 . 1
|
Ca1 Cd1
1.0
3.853300 0.000000 0.000000
0.000000 3.853300 0.000000
0.000000 0.000000 3.853300
Ca Cd
1 1
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Cd
| 3.263904
| 11.547791
| 15.31688
| 19.085968
| 30.515286
| 30.515286
| 30.515286
| 0.285002
|
[[ 0.05775716 -0.02341656 -0.02341707 0. 0. 0. ]
[-0.02341656 0.05775652 -0.02341631 0. 0. 0. ]
[-0.02341707 -0.02341631 0.05775667 0. 0. 0. ]
[ 0. 0. 0. 0.03609658 0. 0. ]
[ 0. 0. 0. 0. 0.03609638 0. ]
[ 0. 0. 0. 0. 0. 0.03609656]]
|
[[38.72807226 26.40877337 26.40896889 0. 0. 0. ]
[26.40877337 38.72808775 26.40881217 0. 0. 0. ]
[26.40896889 26.40881217 38.72830108 0. 0. 0. ]
[ 0. 0. 0. 27.70345247 0. 0. ]
[ 0. 0. 0. 0. 27.70361093 0. ]
[ 0. 0. 0. 0. 0. 27.70347358]]
|
[[38.72807226 26.40877337 26.40896889 0. 0. 0. ]
[26.40877337 38.72808775 26.40881217 0. 0. 0. ]
[26.40896889 26.40881217 38.72830108 0. 0. 0. ]
[ 0. 0. 0. 27.70345247 0. 0. ]
[ 0. 0. 0. 0. 27.70361093 0. ]
[ 0. 0. 0. 0. 0. 27.70347358]]
|
mp-10744
|
Si3Pt2
| 10
| 194
| 162.916084
|
Full Formula (Si6 Pt4)
Reduced Formula: Si3Pt2
abc : 3.941629 3.941629 12.108263
angles: 90.000000 90.000000 119.999993
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.333333 0.666667 0.434816
1 Si 0.666667 0.333333 0.934816
2 Si 0.666667 0.333333 0.565184
3 Si 0.333333 0.666667 0.065184
4 Si 0 0 0.75
5 Si 0 0 0.25
6 Pt 0.333333 0.666667 0.63699
7 Pt 0.666667 0.333333 0.13699
8 Pt 0.666667 0.333333 0.36301
9 Pt 0.333333 0.666667 0.86301
|
#\#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_Si3Pt2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.94162934
_cell_length_b 3.94162855242
_cell_length_c 12.10826302
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998217
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Si3Pt2
_chemical_formula_sum 'Si6 Pt4'
_cell_volume 162.916084215
_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 0.333333 0.666667 0.434816 0 . 1
Si Si2 1 0.666667 0.333333 0.934816 0 . 1
Si Si3 1 0.666667 0.333333 0.565184 0 . 1
Si Si4 1 0.333333 0.666667 0.065184 0 . 1
Si Si5 1 0.000000 0.000000 0.750000 0 . 1
Si Si6 1 0.000000 0.000000 0.250000 0 . 1
Pt Pt7 1 0.333333 0.666667 0.636990 0 . 1
Pt Pt8 1 0.666667 0.333333 0.136990 0 . 1
Pt Pt9 1 0.666667 0.333333 0.363010 0 . 1
Pt Pt10 1 0.333333 0.666667 0.863010 0 . 1
|
Si6 Pt4
1.0
3.941629 0.000000 0.000000
-1.970814 3.413551 0.000000
0.000000 0.000000 12.108263
Si Pt
6 4
direct
0.333333 0.666667 0.434816 Si
0.666667 0.333333 0.934816 Si
0.666667 0.333333 0.565184 Si
0.333333 0.666667 0.065184 Si
0.000000 0.000000 0.750000 Si
0.000000 0.000000 0.250000 Si
0.333333 0.666667 0.636990 Pt
0.666667 0.333333 0.136990 Pt
0.666667 0.333333 0.363010 Pt
0.333333 0.666667 0.863010 Pt
| 9.395314
| 12.6231
| 24.472156
| 36.321212
| 160.251298
| 160.933227
| 161.615156
| 0.427636
|
[[ 1.00772252e-02 -6.80937431e-03 -9.25262607e-04 8.88620446e-05
5.77194662e-05 1.06055314e-06]
[-6.80937431e-03 9.93613938e-03 -9.07682492e-04 -1.29666196e-04
-5.03874720e-05 1.04040249e-06]
[-9.25262607e-04 -9.07682492e-04 3.51147327e-03 1.18452178e-05
2.01501671e-05 -4.02491572e-06]
[ 8.88620446e-05 -1.29666196e-04 1.18452178e-05 2.17977671e-01
6.57554363e-07 -1.35772082e-08]
[ 5.77194662e-05 -5.03874720e-05 2.01501671e-05 6.57554363e-07
9.99461057e-02 -2.30964949e-08]
[ 1.06055314e-06 1.04040249e-06 -4.02491572e-06 -1.35772082e-08
-2.30964949e-08 3.52858973e-02]]
|
[[ 2.12208126e+02 1.54177597e+02 9.57700135e+01 0.00000000e+00
-6.41315850e-02 0.00000000e+00]
[ 1.54177597e+02 2.15093837e+02 9.62248436e+01 5.98687867e-02
0.00000000e+00 0.00000000e+00]
[ 9.57700135e+01 9.62248436e+01 3.34889534e+02 0.00000000e+00
-7.43135183e-02 3.24837617e-02]
[ 0.00000000e+00 5.98687867e-02 0.00000000e+00 4.58766147e+00
0.00000000e+00 0.00000000e+00]
[-6.41315850e-02 0.00000000e+00 -7.43135183e-02 0.00000000e+00
1.00054444e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 3.24837617e-02 0.00000000e+00
0.00000000e+00 2.83399377e+01]]
|
[[ 2.12208126e+02 1.54177597e+02 9.57700135e+01 0.00000000e+00
-6.41315850e-02 0.00000000e+00]
[ 1.54177597e+02 2.15093837e+02 9.62248436e+01 5.98687867e-02
0.00000000e+00 0.00000000e+00]
[ 9.57700135e+01 9.62248436e+01 3.34889534e+02 0.00000000e+00
-7.43135183e-02 3.24837617e-02]
[ 0.00000000e+00 5.98687867e-02 0.00000000e+00 4.58766147e+00
0.00000000e+00 0.00000000e+00]
[-6.41315850e-02 0.00000000e+00 -7.43135183e-02 0.00000000e+00
1.00054444e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 3.24837617e-02 0.00000000e+00
0.00000000e+00 2.83399377e+01]]
|
mp-10746
|
Mg2SiCu3
| 12
| 194
| 173.448272
|
Full Formula (Mg4 Cu6 Si2)
Reduced Formula: Mg2Cu3Si
abc : 5.033620 5.033619 7.904576
angles: 90.000000 90.000000 120.000005
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.333333 0.666667 0.060727
1 Mg 0.666667 0.333333 0.560727
2 Mg 0.666667 0.333333 0.939273
3 Mg 0.333333 0.666667 0.439273
4 Cu 0.168471 0.336942 0.75
5 Cu 0.831529 0.168471 0.25
6 Cu 0.336942 0.168471 0.25
7 Cu 0.663058 0.831529 0.75
8 Cu 0.168471 0.831529 0.75
9 Cu 0.831529 0.663058 0.25
10 Si 0 0 0
11 Si 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_Mg2SiCu3
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.03361985
_cell_length_b 5.03361912602
_cell_length_c 7.90457639
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000004692
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Mg2SiCu3
_chemical_formula_sum 'Mg4 Si2 Cu6'
_cell_volume 173.448271687
_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 0.333333 0.666667 0.060727 0 . 1
Mg Mg2 1 0.666667 0.333333 0.560727 0 . 1
Mg Mg3 1 0.666667 0.333333 0.939273 0 . 1
Mg Mg4 1 0.333333 0.666667 0.439273 0 . 1
Cu Cu5 1 0.168471 0.336942 0.750000 0 . 1
Cu Cu6 1 0.831529 0.168471 0.250000 0 . 1
Cu Cu7 1 0.336942 0.168471 0.250000 0 . 1
Cu Cu8 1 0.663058 0.831529 0.750000 0 . 1
Cu Cu9 1 0.168471 0.831529 0.750000 0 . 1
Cu Cu10 1 0.831529 0.663058 0.250000 0 . 1
Si Si11 1 0.000000 0.000000 0.000000 0 . 1
Si Si12 1 0.000000 0.000000 0.500000 0 . 1
|
Mg4 Si2 Cu6
1.0
5.033620 0.000000 0.000000
-2.516810 4.359242 0.000000
0.000000 0.000000 7.904576
Mg Cu Si
4 6 2
direct
0.333333 0.666667 0.060727 Mg
0.666667 0.333333 0.560727 Mg
0.666667 0.333333 0.939273 Mg
0.333333 0.666667 0.439273 Mg
0.168471 0.336942 0.750000 Cu
0.831529 0.168471 0.250000 Cu
0.336942 0.168471 0.250000 Cu
0.663058 0.831529 0.750000 Cu
0.168471 0.831529 0.750000 Cu
0.831529 0.663058 0.250000 Cu
0.000000 0.000000 0.000000 Si
0.000000 0.000000 0.500000 Si
| 0.114513
| 63.00518
| 63.726206
| 64.447232
| 98.112797
| 98.116432
| 98.120067
| 0.233047
|
[[ 5.91010680e-03 -1.50356774e-03 -9.50226337e-04 0.00000000e+00
0.00000000e+00 -1.64152296e-06]
[-1.50356774e-03 5.84459664e-03 -9.67940129e-04 0.00000000e+00
0.00000000e+00 2.37638565e-06]
[-9.50226337e-04 -9.67940129e-04 5.28111527e-03 0.00000000e+00
0.00000000e+00 4.00536809e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.85763142e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.85359955e-02 0.00000000e+00]
[-1.64152296e-06 2.37638565e-06 4.00536809e-06 0.00000000e+00
0.00000000e+00 1.49695073e-02]]
|
[[ 1.90750337e+02 5.64701871e+01 4.46715783e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.64701871e+01 1.93171900e+02 4.55658375e+01 0.00000000e+00
0.00000000e+00 -3.66653200e-02]
[ 4.46715783e+01 4.55658375e+01 2.05743160e+02 0.00000000e+00
0.00000000e+00 -5.73853000e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.38319922e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.39490850e+01 0.00000000e+00]
[ 0.00000000e+00 -3.66653200e-02 -5.73853000e-02 0.00000000e+00
0.00000000e+00 6.68024869e+01]]
|
[[ 1.90750337e+02 5.64701871e+01 4.46715783e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.64701871e+01 1.93171900e+02 4.55658375e+01 0.00000000e+00
0.00000000e+00 -3.66653200e-02]
[ 4.46715783e+01 4.55658375e+01 2.05743160e+02 0.00000000e+00
0.00000000e+00 -5.73853000e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.38319922e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.39490850e+01 0.00000000e+00]
[ 0.00000000e+00 -3.66653200e-02 -5.73853000e-02 0.00000000e+00
0.00000000e+00 6.68024869e+01]]
|
mp-10755
|
TiFeSb
| 12
| 216
| 212.137206
|
Full Formula (Ti4 Fe4 Sb4)
Reduced Formula: TiFeSb
abc : 5.964018 5.964018 5.964018
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Ti 0 0 0
1 Ti 0 0.5 0.5
2 Ti 0.5 0 0.5
3 Ti 0.5 0.5 0
4 Fe 0.25 0.75 0.75
5 Fe 0.25 0.25 0.25
6 Fe 0.75 0.75 0.25
7 Fe 0.75 0.25 0.75
8 Sb 0 0 0.5
9 Sb 0 0.5 0
10 Sb 0.5 0 0
11 Sb 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_TiFeSb
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.96401804
_cell_length_b 5.96401804
_cell_length_c 5.96401804
_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 TiFeSb
_chemical_formula_sum 'Ti4 Fe4 Sb4'
_cell_volume 212.13720636
_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
Ti Ti1 1 0.000000 0.000000 0.000000 0 . 1
Ti Ti2 1 0.000000 0.500000 0.500000 0 . 1
Ti Ti3 1 0.500000 0.000000 0.500000 0 . 1
Ti Ti4 1 0.500000 0.500000 0.000000 0 . 1
Fe Fe5 1 0.250000 0.750000 0.750000 0 . 1
Fe Fe6 1 0.250000 0.250000 0.250000 0 . 1
Fe Fe7 1 0.750000 0.750000 0.250000 0 . 1
Fe Fe8 1 0.750000 0.250000 0.750000 0 . 1
Sb Sb9 1 0.000000 0.000000 0.500000 0 . 1
Sb Sb10 1 0.000000 0.500000 0.000000 0 . 1
Sb Sb11 1 0.500000 0.000000 0.000000 0 . 1
Sb Sb12 1 0.500000 0.500000 0.500000 0 . 1
|
Ti4 Fe4 Sb4
1.0
5.964018 0.000000 0.000000
0.000000 5.964018 0.000000
0.000000 0.000000 5.964018
Ti Fe Sb
4 4 4
direct
0.000000 0.000000 0.000000 Ti
0.000000 0.500000 0.500000 Ti
0.500000 0.000000 0.500000 Ti
0.500000 0.500000 0.000000 Ti
0.250000 0.750000 0.750000 Fe
0.250000 0.250000 0.250000 Fe
0.750000 0.750000 0.250000 Fe
0.750000 0.250000 0.750000 Fe
0.000000 0.000000 0.500000 Sb
0.000000 0.500000 0.000000 Sb
0.500000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Sb
| 0.112626
| 52.196474
| 52.770416
| 53.344358
| 113.250275
| 113.401347
| 113.55242
| 0.298573
|
[[ 0.00615022 -0.00177735 -0.00160582 0. 0. 0. ]
[-0.00177735 0.00615023 -0.00160587 0. 0. 0. ]
[-0.00160582 -0.00160587 0.00650762 0. 0. 0. ]
[ 0. 0. 0. 0.02135423 0. 0. ]
[ 0. 0. 0. 0. 0.02135408 0. ]
[ 0. 0. 0. 0. 0. 0.02135413]]
|
[[202.72174594 76.58009588 68.92102109 0. 0.
0. ]
[ 76.58009588 202.72237083 68.92231687 0. 0.
0. ]
[ 68.92102109 68.92231687 187.68079162 0. 0.
0. ]
[ 0. 0. 0. 46.82913974 0.
0. ]
[ 0. 0. 0. 0. 46.82946743
0. ]
[ 0. 0. 0. 0. 0.
46.82935818]]
|
[[202.72174594 76.58009588 68.92102109 0. 0.
0. ]
[ 76.58009588 202.72237083 68.92231687 0. 0.
0. ]
[ 68.92102109 68.92231687 187.68079162 0. 0.
0. ]
[ 0. 0. 0. 46.82913974 0.
0. ]
[ 0. 0. 0. 0. 46.82946743
0. ]
[ 0. 0. 0. 0. 0.
46.82935818]]
|
mp-10759
|
GeSe
| 8
| 225
| 182.099041
|
Full Formula (Ge4 Se4)
Reduced Formula: GeSe
abc : 5.668079 5.668079 5.668079
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 Ge 0 0 0
1 Ge 0 0.5 0.5
2 Ge 0.5 0 0.5
3 Ge 0.5 0.5 0
4 Se 0 0 0.5
5 Se 0 0.5 0
6 Se 0.5 0 0
7 Se 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_GeSe
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 5.66807889
_cell_length_b 5.66807889
_cell_length_c 5.66807889
_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 GeSe
_chemical_formula_sum 'Ge4 Se4'
_cell_volume 182.099041051
_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
Ge Ge1 1 0.000000 0.000000 0.000000 0 . 1
Ge Ge2 1 0.000000 0.500000 0.500000 0 . 1
Ge Ge3 1 0.500000 0.000000 0.500000 0 . 1
Ge Ge4 1 0.500000 0.500000 0.000000 0 . 1
Se Se5 1 0.000000 0.000000 0.500000 0 . 1
Se Se6 1 0.000000 0.500000 0.000000 0 . 1
Se Se7 1 0.500000 0.000000 0.000000 0 . 1
Se Se8 1 0.500000 0.500000 0.500000 0 . 1
|
Ge4 Se4
1.0
5.668079 0.000000 0.000000
0.000000 5.668079 0.000000
0.000000 0.000000 5.668079
Ge Se
4 4
direct
0.000000 0.000000 0.000000 Ge
0.000000 0.500000 0.500000 Ge
0.500000 0.000000 0.500000 Ge
0.500000 0.500000 0.000000 Ge
0.000000 0.000000 0.500000 Se
0.000000 0.500000 0.000000 Se
0.500000 0.000000 0.000000 Se
0.500000 0.500000 0.500000 Se
| 1.020787
| 40.486967
| 44.619824
| 48.75268
| 58.191708
| 58.191711
| 58.191713
| 0.194657
|
[[ 0.00632384 -0.0002988 -0.00029818 0. 0. 0. ]
[-0.0002988 0.00632396 -0.00029808 0. 0. 0. ]
[-0.00029818 -0.00029808 0.0063269 0. 0. 0. ]
[ 0. 0. 0. 0.03233435 0. 0. ]
[ 0. 0. 0. 0. 0.0323346 0. ]
[ 0. 0. 0. 0. 0. 0.03233457]]
|
[[158.87447114 7.87696885 7.85873626 0. 0.
0. ]
[ 7.87696885 158.87132727 7.85616308 0. 0.
0. ]
[ 7.85873626 7.85616308 158.79588215 0. 0.
0. ]
[ 0. 0. 0. 30.92685857 0.
0. ]
[ 0. 0. 0. 0. 30.92662074
0. ]
[ 0. 0. 0. 0. 0.
30.92665028]]
|
[[158.87447114 7.87696885 7.85873626 0. 0.
0. ]
[ 7.87696885 158.87132727 7.85616308 0. 0.
0. ]
[ 7.85873626 7.85616308 158.79588215 0. 0.
0. ]
[ 0. 0. 0. 30.92685857 0.
0. ]
[ 0. 0. 0. 0. 30.92662074
0. ]
[ 0. 0. 0. 0. 0.
30.92665028]]
|
mp-1078
|
CaCd2
| 12
| 194
| 310.575465
|
Full Formula (Ca4 Cd8)
Reduced Formula: CaCd2
abc : 6.074620 6.074620 9.718479
angles: 90.000000 90.000000 120.000001
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.333333 0.666667 0.059961
1 Ca 0.666667 0.333333 0.559961
2 Ca 0.666667 0.333333 0.940039
3 Ca 0.333333 0.666667 0.440039
4 Cd 0 0 0
5 Cd 0 0 0.5
6 Cd 0.340813 0.170406 0.25
7 Cd 0.170406 0.340813 0.75
8 Cd 0.170406 0.829594 0.75
9 Cd 0.829594 0.170406 0.25
10 Cd 0.829594 0.659187 0.25
11 Cd 0.659187 0.829594 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_CaCd2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 6.07461972
_cell_length_b 6.07461982752
_cell_length_c 9.71847923
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999415
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural CaCd2
_chemical_formula_sum 'Ca4 Cd8'
_cell_volume 310.575464981
_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 0.059961 0 . 1
Ca Ca2 1 0.666667 0.333333 0.559961 0 . 1
Ca Ca3 1 0.666667 0.333333 0.940039 0 . 1
Ca Ca4 1 0.333333 0.666667 0.440039 0 . 1
Cd Cd5 1 0.000000 0.000000 0.000000 0 . 1
Cd Cd6 1 0.000000 0.000000 0.500000 0 . 1
Cd Cd7 1 0.340813 0.170406 0.250000 0 . 1
Cd Cd8 1 0.170406 0.340813 0.750000 0 . 1
Cd Cd9 1 0.170406 0.829594 0.750000 0 . 1
Cd Cd10 1 0.829594 0.170406 0.250000 0 . 1
Cd Cd11 1 0.829594 0.659187 0.250000 0 . 1
Cd Cd12 1 0.659187 0.829594 0.750000 0 . 1
|
Ca4 Cd8
1.0
6.074620 0.000000 0.000000
-3.037310 5.260775 0.000000
0.000000 0.000000 9.718479
Ca Cd
4 8
direct
0.333333 0.666667 0.059961 Ca
0.666667 0.333333 0.559961 Ca
0.666667 0.333333 0.940039 Ca
0.333333 0.666667 0.440039 Ca
0.000000 0.000000 0.000000 Cd
0.000000 0.000000 0.500000 Cd
0.340813 0.170406 0.250000 Cd
0.170406 0.340813 0.750000 Cd
0.170406 0.829594 0.750000 Cd
0.829594 0.170406 0.250000 Cd
0.829594 0.659187 0.250000 Cd
0.659187 0.829594 0.750000 Cd
| 0.066445
| 23.113757
| 23.265052
| 23.416348
| 40.269177
| 40.289064
| 40.308951
| 0.257878
|
[[ 0.01670404 -0.00501622 -0.00312697 0. 0. 0. ]
[-0.00501622 0.01669989 -0.00315589 0. 0. 0. ]
[-0.00312697 -0.00315589 0.01402709 0. 0. 0. ]
[ 0. 0. 0. 0.04755114 0. 0. ]
[ 0. 0. 0. 0. 0.04745276 0. ]
[ 0. 0. 0. 0. 0. 0.04301068]]
|
[[71.62831352 25.62216822 21.73224747 0. 0. 0. ]
[25.62216822 71.70491025 21.84431275 0. 0. 0. ]
[21.73224747 21.84431275 81.04987429 0. 0. 0. ]
[ 0. 0. 0. 21.02998889 0. 0. ]
[ 0. 0. 0. 0. 21.0735882 0. ]
[ 0. 0. 0. 0. 0. 23.25003956]]
|
[[71.62831352 25.62216822 21.73224747 0. 0. 0. ]
[25.62216822 71.70491025 21.84431275 0. 0. 0. ]
[21.73224747 21.84431275 81.04987429 0. 0. 0. ]
[ 0. 0. 0. 21.02998889 0. 0. ]
[ 0. 0. 0. 0. 21.0735882 0. ]
[ 0. 0. 0. 0. 0. 23.25003956]]
|
mp-1082
|
VIr3
| 4
| 221
| 56.603381
|
Full Formula (V1 Ir3)
Reduced Formula: VIr3
abc : 3.839554 3.839554 3.839554
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 V 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_VIr3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.8395541
_cell_length_b 3.8395541
_cell_length_c 3.8395541
_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 VIr3
_chemical_formula_sum 'V1 Ir3'
_cell_volume 56.6033811013
_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
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
|
V1 Ir3
1.0
3.839554 0.000000 0.000000
0.000000 3.839554 0.000000
0.000000 0.000000 3.839554
V Ir
1 3
direct
0.000000 0.000000 0.000000 V
0.500000 0.500000 0.000000 Ir
0.500000 0.000000 0.500000 Ir
0.000000 0.500000 0.500000 Ir
| 0.291309
| 208.864207
| 214.948601
| 221.032995
| 319.664542
| 319.664542
| 319.664542
| 0.22535
|
[[ 0.00242464 -0.00069094 -0.00069094 0. 0. 0. ]
[-0.00069094 0.00242463 -0.00069094 0. 0. 0. ]
[-0.00069094 -0.00069094 0.00242463 0. 0. 0. ]
[ 0. 0. 0. 0.00382557 0. 0. ]
[ 0. 0. 0. 0. 0.00382557 0. ]
[ 0. 0. 0. 0. 0. 0.00382557]]
|
[[533.64288861 212.67477511 212.67492987 0. 0.
0. ]
[212.67477511 533.64398558 212.67546078 0. 0.
0. ]
[212.67492987 212.67546078 533.64366747 0. 0.
0. ]
[ 0. 0. 0. 261.39877141 0.
0. ]
[ 0. 0. 0. 0. 261.39890703
0. ]
[ 0. 0. 0. 0. 0.
261.3988378 ]]
|
[[533.64288861 212.67477511 212.67492987 0. 0.
0. ]
[212.67477511 533.64398558 212.67546078 0. 0.
0. ]
[212.67492987 212.67546078 533.64366747 0. 0.
0. ]
[ 0. 0. 0. 261.39877141 0.
0. ]
[ 0. 0. 0. 0. 261.39890703
0. ]
[ 0. 0. 0. 0. 0.
261.3988378 ]]
|
mp-1086
|
TaC
| 8
| 225
| 89.964942
|
Full Formula (Ta4 C4)
Reduced Formula: TaC
abc : 4.480823 4.480823 4.480823
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 Ta 0 0 0
1 Ta 0 0.5 0.5
2 Ta 0.5 0 0.5
3 Ta 0.5 0.5 0
4 C 0.5 0 0
5 C 0.5 0.5 0.5
6 C 0 0 0.5
7 C 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_TaC
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.48082279
_cell_length_b 4.48082279
_cell_length_c 4.48082279
_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 TaC
_chemical_formula_sum 'Ta4 C4'
_cell_volume 89.9649422725
_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 0.000000 0.000000 0.000000 0 . 1
Ta Ta2 1 0.000000 0.500000 0.500000 0 . 1
Ta Ta3 1 0.500000 0.000000 0.500000 0 . 1
Ta Ta4 1 0.500000 0.500000 0.000000 0 . 1
C C5 1 0.500000 0.000000 0.000000 0 . 1
C C6 1 0.500000 0.500000 0.500000 0 . 1
C C7 1 0.000000 0.000000 0.500000 0 . 1
C C8 1 0.000000 0.500000 0.000000 0 . 1
|
Ta4 C4
1.0
4.480823 0.000000 0.000000
0.000000 4.480823 0.000000
0.000000 0.000000 4.480823
Ta C
4 4
direct
0.000000 0.000000 0.000000 Ta
0.000000 0.500000 0.500000 Ta
0.500000 0.000000 0.500000 Ta
0.500000 0.500000 0.000000 Ta
0.500000 0.000000 0.000000 C
0.500000 0.500000 0.500000 C
0.000000 0.000000 0.500000 C
0.000000 0.500000 0.000000 C
| 0.298672
| 208.364233
| 214.587492
| 220.810752
| 323.936233
| 323.936233
| 323.936233
| 0.22869
|
[[ 0.00149959 -0.00023529 -0.00023529 0. 0. 0. ]
[-0.00023529 0.00149959 -0.00023529 0. 0. 0. ]
[-0.00023529 -0.00023529 0.00149959 0. 0. 0. ]
[ 0. 0. 0. 0.00568563 0. 0. ]
[ 0. 0. 0. 0. 0.00568564 0. ]
[ 0. 0. 0. 0. 0. 0.00568564]]
|
[[708.20931731 131.79961587 131.80049944 0. 0.
0. ]
[131.79961587 708.20854284 131.79990729 0. 0.
0. ]
[131.80049944 131.79990729 708.20819357 0. 0.
0. ]
[ 0. 0. 0. 175.88188833 0.
0. ]
[ 0. 0. 0. 0. 175.8815662
0. ]
[ 0. 0. 0. 0. 0.
175.88162575]]
|
[[708.20931731 131.79961587 131.80049944 0. 0.
0. ]
[131.79961587 708.20854284 131.79990729 0. 0.
0. ]
[131.80049944 131.79990729 708.20819357 0. 0.
0. ]
[ 0. 0. 0. 175.88188833 0.
0. ]
[ 0. 0. 0. 0. 175.8815662
0. ]
[ 0. 0. 0. 0. 0.
175.88162575]]
|
mp-10873
|
ScAlAu2
| 16
| 225
| 288.475721
|
Full Formula (Sc4 Al4 Au8)
Reduced Formula: ScAlAu2
abc : 6.607489 6.607489 6.607489
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Sc 0.5 0 0
1 Sc 0.5 0.5 0.5
2 Sc 0 0 0.5
3 Sc 0 0.5 0
4 Al 0 0 0
5 Al 0 0.5 0.5
6 Al 0.5 0 0.5
7 Al 0.5 0.5 0
8 Au 0.25 0.75 0.75
9 Au 0.75 0.75 0.75
10 Au 0.25 0.25 0.25
11 Au 0.75 0.25 0.25
12 Au 0.75 0.75 0.25
13 Au 0.25 0.75 0.25
14 Au 0.75 0.25 0.75
15 Au 0.25 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_ScAlAu2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.6074886
_cell_length_b 6.6074886
_cell_length_c 6.6074886
_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 ScAlAu2
_chemical_formula_sum 'Sc4 Al4 Au8'
_cell_volume 288.475721035
_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 0.500000 0.000000 0.000000 0 . 1
Sc Sc2 1 0.500000 0.500000 0.500000 0 . 1
Sc Sc3 1 0.000000 0.000000 0.500000 0 . 1
Sc Sc4 1 0.000000 0.500000 0.000000 0 . 1
Al Al5 1 0.000000 0.000000 0.000000 0 . 1
Al Al6 1 0.000000 0.500000 0.500000 0 . 1
Al Al7 1 0.500000 0.000000 0.500000 0 . 1
Al Al8 1 0.500000 0.500000 0.000000 0 . 1
Au Au9 1 0.250000 0.750000 0.750000 0 . 1
Au Au10 1 0.750000 0.750000 0.750000 0 . 1
Au Au11 1 0.250000 0.250000 0.250000 0 . 1
Au Au12 1 0.750000 0.250000 0.250000 0 . 1
Au Au13 1 0.750000 0.750000 0.250000 0 . 1
Au Au14 1 0.250000 0.750000 0.250000 0 . 1
Au Au15 1 0.750000 0.250000 0.750000 0 . 1
Au Au16 1 0.250000 0.250000 0.750000 0 . 1
|
Sc4 Al4 Au8
1.0
6.607489 0.000000 0.000000
0.000000 6.607489 0.000000
0.000000 0.000000 6.607489
Sc Al Au
4 4 8
direct
0.500000 0.000000 0.000000 Sc
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.500000 Sc
0.000000 0.500000 0.000000 Sc
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
0.250000 0.750000 0.750000 Au
0.750000 0.750000 0.750000 Au
0.250000 0.250000 0.250000 Au
0.750000 0.250000 0.250000 Au
0.750000 0.750000 0.250000 Au
0.250000 0.750000 0.250000 Au
0.750000 0.250000 0.750000 Au
0.250000 0.250000 0.750000 Au
| 1.104021
| 20.661738
| 22.942837
| 25.223936
| 113.866191
| 113.866191
| 113.866191
| 0.405596
|
[[ 0.02627314 -0.01167255 -0.01167303 0. 0. 0. ]
[-0.01167255 0.02627254 -0.01167257 0. 0. 0. ]
[-0.01167303 -0.01167257 0.02627284 0. 0. 0. ]
[ 0. 0. 0. 0.03006981 0. 0. ]
[ 0. 0. 0. 0. 0.03007049 0. ]
[ 0. 0. 0. 0. 0. 0.03007068]]
|
[[131.43413908 105.08109728 105.0819164 0. 0.
0. ]
[105.08109728 131.43538005 105.08201189 0. 0.
0. ]
[105.0819164 105.08201189 131.4361455 0. 0.
0. ]
[ 0. 0. 0. 33.25594943 0.
0. ]
[ 0. 0. 0. 0. 33.25520015
0. ]
[ 0. 0. 0. 0. 0.
33.25498633]]
|
[[131.43413908 105.08109728 105.0819164 0. 0.
0. ]
[105.08109728 131.43538005 105.08201189 0. 0.
0. ]
[105.0819164 105.08201189 131.4361455 0. 0.
0. ]
[ 0. 0. 0. 33.25594943 0.
0. ]
[ 0. 0. 0. 0. 33.25520015
0. ]
[ 0. 0. 0. 0. 0.
33.25498633]]
|
mp-10876
|
Ca3Al7Cu2
| 12
| 166
| 232.908095
|
Full Formula (Ca3 Al7 Cu2)
Reduced Formula: Ca3Al7Cu2
abc : 9.193952 9.193952 9.193952
angles: 35.391275 35.391283 35.391275
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0 0
1 Ca 0.142852 0.142852 0.142852
2 Ca 0.857148 0.857148 0.857148
3 Al 0.5 0.5 0.5
4 Al 0.579063 0.073134 0.579063
5 Al 0.579063 0.579063 0.073134
6 Al 0.073134 0.579063 0.579063
7 Al 0.926866 0.420937 0.420937
8 Al 0.420937 0.926866 0.420937
9 Al 0.420937 0.420937 0.926866
10 Cu 0.334983 0.334983 0.334983
11 Cu 0.665017 0.665017 0.665017
|
#\#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_Ca3Al7Cu2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 9.19395179803
_cell_length_b 9.19395184742
_cell_length_c 9.19395179803
_cell_angle_alpha 35.3912739719
_cell_angle_beta 35.3912781408
_cell_angle_gamma 35.3912739719
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural Ca3Al7Cu2
_chemical_formula_sum 'Ca3 Al7 Cu2'
_cell_volume 232.908094983
_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
Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1
Ca Ca2 1 0.142852 0.142852 0.142852 0 . 1
Ca Ca3 1 0.857148 0.857148 0.857148 0 . 1
Al Al4 1 0.500000 0.500000 0.500000 0 . 1
Al Al5 1 0.579063 0.073134 0.579063 0 . 1
Al Al6 1 0.579063 0.579063 0.073134 0 . 1
Al Al7 1 0.073134 0.579063 0.579063 0 . 1
Al Al8 1 0.926866 0.420937 0.420937 0 . 1
Al Al9 1 0.420937 0.926866 0.420937 0 . 1
Al Al10 1 0.420937 0.420937 0.926866 0 . 1
Cu Cu11 1 0.334983 0.334983 0.334983 0 . 1
Cu Cu12 1 0.665017 0.665017 0.665017 0 . 1
|
Ca3 Al7 Cu2
1.0
2.794599 -1.613462 8.609048
0.000000 3.226924 8.609048
-2.794599 -1.613462 8.609048
Ca Al Cu
3 7 2
direct
0.000000 0.000000 0.000000 Ca
0.142852 0.142852 0.142852 Ca
0.857148 0.857148 0.857148 Ca
0.500000 0.500000 0.500000 Al
0.579063 0.073134 0.579063 Al
0.579063 0.579063 0.073134 Al
0.073134 0.579063 0.579063 Al
0.926866 0.420937 0.420937 Al
0.420937 0.926866 0.420937 Al
0.420937 0.420937 0.926866 Al
0.334983 0.334983 0.334983 Cu
0.665017 0.665017 0.665017 Cu
| 0.065575
| 45.873116
| 46.152815
| 46.432514
| 65.067877
| 65.217613
| 65.367349
| 0.213699
|
[[ 9.59210376e-03 -2.45537735e-03 -1.67754676e-03 9.40325494e-04
4.40173707e-07 6.40047790e-06]
[-2.45537735e-03 9.59661002e-03 -1.67615379e-03 -9.02854047e-04
-1.12675236e-07 -1.63838808e-06]
[-1.67754676e-03 -1.67615379e-03 7.79800856e-03 -8.98910070e-06
-7.69812331e-08 -1.11936872e-06]
[ 9.40325494e-04 -9.02854047e-04 -8.98910070e-06 2.08375620e-02
4.31507591e-08 6.27446564e-07]
[ 4.40173707e-07 -1.12675236e-07 -7.69812331e-08 4.31507591e-08
2.07931475e-02 1.62562382e-03]
[ 6.40047790e-06 -1.63838808e-06 -1.11936872e-06 6.27446564e-07
1.62562382e-03 2.36378594e-02]]
|
[[ 1.19738426e+02 3.61311588e+01 3.35205821e+01 -3.82341245e+00
1.09298469e-09 -2.82286733e-02]
[ 3.61311588e+01 1.19633239e+02 3.34915616e+01 3.56746933e+00
0.00000000e+00 0.00000000e+00]
[ 3.35205821e+01 3.34915616e+01 1.42647875e+02 4.84822353e-07
0.00000000e+00 0.00000000e+00]
[-3.82341245e+00 3.56746933e+00 4.84822353e-07 4.83173681e+01
0.00000000e+00 0.00000000e+00]
[ 1.09298469e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.83527430e+01 -3.32531679e+00]
[-2.82286733e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
-3.32531679e+00 4.25337115e+01]]
|
[[ 1.19738426e+02 3.61311591e+01 3.35205818e+01 3.82341235e+00
0.00000000e+00 -2.82286733e-02]
[ 3.61311591e+01 1.19633239e+02 3.34915619e+01 -3.56746892e+00
0.00000000e+00 0.00000000e+00]
[ 3.35205818e+01 3.34915619e+01 1.42647875e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 3.82341235e+00 -3.56746892e+00 0.00000000e+00 4.83173684e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.83527427e+01 3.32531701e+00]
[-2.82286733e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.32531701e+00 4.25337118e+01]]
|
mp-10877
|
Ca(Al2Cu)4
| 26
| 139
| 404.14144
|
Full Formula (Ca2 Al16 Cu8)
Reduced Formula: Ca(Al2Cu)4
abc : 8.849625 8.849625 5.160404
angles: 90.000000 90.000000 90.000000
Sites (26)
# SP a b c
--- ---- -------- -------- ----
0 Ca 0 0 0
1 Ca 0.5 0.5 0.5
2 Al 0 0.347925 0
3 Al 0.652075 0 0
4 Al 0.347925 0 0
5 Al 0 0.652075 0
6 Al 0 0.779851 0.5
7 Al 0.220149 0 0.5
8 Al 0.779851 0 0.5
9 Al 0 0.220149 0.5
10 Al 0.5 0.847925 0.5
11 Al 0.152075 0.5 0.5
12 Al 0.847925 0.5 0.5
13 Al 0.5 0.152075 0.5
14 Al 0.5 0.279851 0
15 Al 0.720149 0.5 0
16 Al 0.279851 0.5 0
17 Al 0.5 0.720149 0
18 Cu 0.25 0.75 0.75
19 Cu 0.25 0.25 0.75
20 Cu 0.25 0.25 0.25
21 Cu 0.25 0.75 0.25
22 Cu 0.75 0.25 0.25
23 Cu 0.75 0.75 0.25
24 Cu 0.75 0.75 0.75
25 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_Ca(Al2Cu)4
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 8.84962484
_cell_length_b 8.84962484
_cell_length_c 5.16040354
_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 Ca(Al2Cu)4
_chemical_formula_sum 'Ca2 Al16 Cu8'
_cell_volume 404.141440195
_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 0.000000 0.000000 0.000000 0 . 1
Ca Ca2 1 0.500000 0.500000 0.500000 0 . 1
Al Al3 1 0.000000 0.347925 0.000000 0 . 1
Al Al4 1 0.652075 0.000000 0.000000 0 . 1
Al Al5 1 0.347925 0.000000 0.000000 0 . 1
Al Al6 1 0.000000 0.652075 0.000000 0 . 1
Al Al7 1 0.000000 0.779851 0.500000 0 . 1
Al Al8 1 0.220149 0.000000 0.500000 0 . 1
Al Al9 1 0.779851 0.000000 0.500000 0 . 1
Al Al10 1 0.000000 0.220149 0.500000 0 . 1
Al Al11 1 0.500000 0.847925 0.500000 0 . 1
Al Al12 1 0.152075 0.500000 0.500000 0 . 1
Al Al13 1 0.847925 0.500000 0.500000 0 . 1
Al Al14 1 0.500000 0.152075 0.500000 0 . 1
Al Al15 1 0.500000 0.279851 0.000000 0 . 1
Al Al16 1 0.720149 0.500000 0.000000 0 . 1
Al Al17 1 0.279851 0.500000 0.000000 0 . 1
Al Al18 1 0.500000 0.720149 0.000000 0 . 1
Cu Cu19 1 0.250000 0.750000 0.750000 0 . 1
Cu Cu20 1 0.250000 0.250000 0.750000 0 . 1
Cu Cu21 1 0.250000 0.250000 0.250000 0 . 1
Cu Cu22 1 0.250000 0.750000 0.250000 0 . 1
Cu Cu23 1 0.750000 0.250000 0.250000 0 . 1
Cu Cu24 1 0.750000 0.750000 0.250000 0 . 1
Cu Cu25 1 0.750000 0.750000 0.750000 0 . 1
Cu Cu26 1 0.750000 0.250000 0.750000 0 . 1
|
Ca2 Al16 Cu8
1.0
8.849625 0.000000 0.000000
0.000000 8.849625 0.000000
0.000000 0.000000 5.160404
Ca Al Cu
2 16 8
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Ca
0.000000 0.347925 0.000000 Al
0.652075 0.000000 0.000000 Al
0.347925 0.000000 0.000000 Al
0.000000 0.652075 0.000000 Al
0.000000 0.779851 0.500000 Al
0.220149 0.000000 0.500000 Al
0.779851 0.000000 0.500000 Al
0.000000 0.220149 0.500000 Al
0.500000 0.847925 0.500000 Al
0.152075 0.500000 0.500000 Al
0.847925 0.500000 0.500000 Al
0.500000 0.152075 0.500000 Al
0.500000 0.279851 0.000000 Al
0.720149 0.500000 0.000000 Al
0.279851 0.500000 0.000000 Al
0.500000 0.720149 0.000000 Al
0.250000 0.750000 0.750000 Cu
0.250000 0.250000 0.750000 Cu
0.250000 0.250000 0.250000 Cu
0.250000 0.750000 0.250000 Cu
0.750000 0.250000 0.250000 Cu
0.750000 0.750000 0.250000 Cu
0.750000 0.750000 0.750000 Cu
0.750000 0.250000 0.750000 Cu
| 0.023168
| 62.752214
| 62.8976
| 63.042987
| 92.860506
| 92.86051
| 92.860514
| 0.223713
|
[[ 0.00668204 -0.00190538 -0.00118823 0. 0. 0. ]
[-0.00190538 0.00668224 -0.00118816 0. 0. 0. ]
[-0.00118823 -0.00118816 0.00596811 0. 0. 0. ]
[ 0. 0. 0. 0.01655674 0. 0. ]
[ 0. 0. 0. 0. 0.01655669 0. ]
[ 0. 0. 0. 0. 0. 0.01507947]]
|
[[174.40773574 57.95664781 46.26240656 0. 0.
0. ]
[ 57.95664781 174.40153384 46.2597751 0. 0.
0. ]
[ 46.26240656 46.2597751 185.97769666 0. 0.
0. ]
[ 0. 0. 0. 60.39835736 0.
0. ]
[ 0. 0. 0. 0. 60.39852797
0. ]
[ 0. 0. 0. 0. 0.
66.31533809]]
|
[[174.40773574 57.95664781 46.26240656 0. 0.
0. ]
[ 57.95664781 174.40153384 46.2597751 0. 0.
0. ]
[ 46.26240656 46.2597751 185.97769666 0. 0.
0. ]
[ 0. 0. 0. 60.39835736 0.
0. ]
[ 0. 0. 0. 0. 60.39852797
0. ]
[ 0. 0. 0. 0. 0.
66.31533809]]
|
mp-10883
|
AlCrCo2
| 16
| 225
| 186.136645
|
Full Formula (Al4 Cr4 Co8)
Reduced Formula: AlCrCo2
abc : 5.709665 5.709665 5.709665
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 Cr 0 0.5 0
5 Cr 0 0 0.5
6 Cr 0.5 0.5 0.5
7 Cr 0.5 0 0
8 Co 0.25 0.75 0.75
9 Co 0.75 0.25 0.25
10 Co 0.25 0.25 0.25
11 Co 0.75 0.75 0.75
12 Co 0.75 0.75 0.25
13 Co 0.25 0.25 0.75
14 Co 0.75 0.25 0.75
15 Co 0.25 0.75 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_AlCrCo2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 5.70966499
_cell_length_b 5.70966499
_cell_length_c 5.70966499
_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 AlCrCo2
_chemical_formula_sum 'Al4 Cr4 Co8'
_cell_volume 186.136644824
_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
Cr Cr5 1 0.000000 0.500000 0.000000 0 . 1
Cr Cr6 1 0.000000 0.000000 0.500000 0 . 1
Cr Cr7 1 0.500000 0.500000 0.500000 0 . 1
Cr Cr8 1 0.500000 0.000000 0.000000 0 . 1
Co Co9 1 0.250000 0.750000 0.750000 0 . 1
Co Co10 1 0.750000 0.250000 0.250000 0 . 1
Co Co11 1 0.250000 0.250000 0.250000 0 . 1
Co Co12 1 0.750000 0.750000 0.750000 0 . 1
Co Co13 1 0.750000 0.750000 0.250000 0 . 1
Co Co14 1 0.250000 0.250000 0.750000 0 . 1
Co Co15 1 0.750000 0.250000 0.750000 0 . 1
Co Co16 1 0.250000 0.750000 0.250000 0 . 1
|
Al4 Cr4 Co8
1.0
5.709665 0.000000 0.000000
0.000000 5.709665 0.000000
0.000000 0.000000 5.709665
Al Cr Co
4 4 8
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
0.000000 0.500000 0.000000 Cr
0.000000 0.000000 0.500000 Cr
0.500000 0.500000 0.500000 Cr
0.500000 0.000000 0.000000 Cr
0.250000 0.750000 0.750000 Co
0.750000 0.250000 0.250000 Co
0.250000 0.250000 0.250000 Co
0.750000 0.750000 0.750000 Co
0.750000 0.750000 0.250000 Co
0.250000 0.250000 0.750000 Co
0.750000 0.250000 0.750000 Co
0.250000 0.750000 0.250000 Co
| 1.497787
| 80.959426
| 93.085417
| 105.211407
| 203.115085
| 203.115172
| 203.115259
| 0.301222
|
[[ 0.00733565 -0.00284786 -0.00284439 0. 0. 0. ]
[-0.00284786 0.00733105 -0.00284741 0. 0. 0. ]
[-0.00284439 -0.00284741 0.00733594 0. 0. 0. ]
[ 0. 0. 0. 0.00701209 0. 0. ]
[ 0. 0. 0. 0. 0.00701211 0. ]
[ 0. 0. 0. 0. 0. 0.00701207]]
|
[[268.50768668 170.4370921 170.26387382 0. 0.
0. ]
[170.4370921 268.80700296 170.42033032 0. 0.
0. ]
[170.26387382 170.42033032 268.48004506 0. 0.
0. ]
[ 0. 0. 0. 142.61087201 0.
0. ]
[ 0. 0. 0. 0. 142.61052509
0. ]
[ 0. 0. 0. 0. 0.
142.61115762]]
|
[[268.50768668 170.4370921 170.26387382 0. 0.
0. ]
[170.4370921 268.80700296 170.42033032 0. 0.
0. ]
[170.26387382 170.42033032 268.48004506 0. 0.
0. ]
[ 0. 0. 0. 142.61087201 0.
0. ]
[ 0. 0. 0. 0. 142.61052509
0. ]
[ 0. 0. 0. 0. 0.
142.61115762]]
|
mp-10884
|
AlFeCo2
| 16
| 225
| 185.504897
|
Full Formula (Al4 Fe4 Co8)
Reduced Formula: AlFeCo2
abc : 5.703198 5.703198 5.703198
angles: 90.000000 90.000020 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Al 1 1 0
1 Al 1 0.5 0.5
2 Al 0.5 1 0.5
3 Al 0.5 0.5 0
4 Fe 0.5 1 1
5 Fe 0.5 0.5 0.5
6 Fe 1 1 0.5
7 Fe 1 0.5 1
8 Co 0.75 0.25 0.25
9 Co 0.25 0.75 0.75
10 Co 0.75 0.75 0.75
11 Co 0.25 0.25 0.25
12 Co 0.25 0.25 0.75
13 Co 0.75 0.75 0.25
14 Co 0.25 0.75 0.25
15 Co 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_AlFeCo2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 5.70319804
_cell_length_b 5.70319802
_cell_length_c 5.70319835
_cell_angle_alpha 90.0000047217
_cell_angle_beta 90.0000117541
_cell_angle_gamma 89.9999997991
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural AlFeCo2
_chemical_formula_sum 'Al4 Fe4 Co8'
_cell_volume 185.504897314
_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 1.000000 1.000000 0.000000 0 . 1
Al Al2 1 1.000000 0.500000 0.500000 0 . 1
Al Al3 1 0.500000 1.000000 0.500000 0 . 1
Al Al4 1 0.500000 0.500000 0.000000 0 . 1
Fe Fe5 1 0.500000 1.000000 1.000000 0 . 1
Fe Fe6 1 0.500000 0.500000 0.500000 0 . 1
Fe Fe7 1 1.000000 1.000000 0.500000 0 . 1
Fe Fe8 1 1.000000 0.500000 1.000000 0 . 1
Co Co9 1 0.750000 0.250000 0.250000 0 . 1
Co Co10 1 0.250000 0.750000 0.750000 0 . 1
Co Co11 1 0.750000 0.750000 0.750000 0 . 1
Co Co12 1 0.250000 0.250000 0.250000 0 . 1
Co Co13 1 0.250000 0.250000 0.750000 0 . 1
Co Co14 1 0.750000 0.750000 0.250000 0 . 1
Co Co15 1 0.250000 0.750000 0.250000 0 . 1
Co Co16 1 0.750000 0.250000 0.750000 0 . 1
|
Al4 Fe4 Co8
1.0
5.703198 0.000000 -0.000001
0.000000 5.703198 -0.000000
-0.000001 -0.000000 5.703198
Al Fe Co
4 4 8
direct
1.000000 1.000000 0.000000 Al
1.000000 0.500000 0.500000 Al
0.500000 1.000000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.500000 1.000000 1.000000 Fe
0.500000 0.500000 0.500000 Fe
1.000000 1.000000 0.500000 Fe
1.000000 0.500000 1.000000 Fe
0.750000 0.250000 0.250000 Co
0.250000 0.750000 0.750000 Co
0.750000 0.750000 0.750000 Co
0.250000 0.250000 0.250000 Co
0.250000 0.250000 0.750000 Co
0.750000 0.750000 0.250000 Co
0.250000 0.750000 0.250000 Co
0.750000 0.250000 0.750000 Co
| 1.015349
| 89.064077
| 98.102814
| 107.14155
| 187.834613
| 187.880732
| 187.926851
| 0.277627
|
[[ 6.33217737e-03 -2.28785498e-03 -2.34252517e-03 3.92592506e-07
1.55909190e-09 -2.66499043e-11]
[-2.28785498e-03 6.46420774e-03 -2.27947381e-03 4.20790604e-07
-9.36994038e-10 -2.71101451e-11]
[-2.34252517e-03 -2.27947381e-03 6.34715521e-03 3.89086894e-07
1.54422489e-09 1.62480559e-11]
[ 3.92592506e-07 4.20790604e-07 3.89086894e-07 7.13528001e-03
-2.48576777e-11 1.46356655e-09]
[ 1.55909190e-09 -9.36994038e-10 1.54422489e-09 -2.48576777e-11
7.13305821e-03 5.87838693e-10]
[-2.66499043e-11 -2.71101451e-11 1.62480559e-11 1.46356655e-09
5.87838693e-10 7.13315928e-03]]
|
[[ 2.67862033e+02 1.48466069e+02 1.52178110e+02 -3.17919214e-02
-7.19898400e-05 1.22490012e-06]
[ 1.48466069e+02 2.59419215e+02 1.47959959e+02 -3.15358493e-02
-3.04052227e-05 1.21006833e-06]
[ 1.52178110e+02 1.47959959e+02 2.66852135e+02 -3.16501685e-02
-7.15965775e-05 5.29538691e-07]
[-3.17919214e-02 -3.15358493e-02 -3.16501685e-02 1.40148675e+02
4.98058475e-07 -2.87555756e-05]
[-7.19898400e-05 -3.04052227e-05 -7.15965775e-05 4.98058475e-07
1.40192323e+02 -1.15531521e-05]
[ 1.22490012e-06 1.21006833e-06 5.29538691e-07 -2.87555756e-05
-1.15531521e-05 1.40190337e+02]]
|
[[ 2.67862033e+02 1.48466069e+02 1.52178110e+02 -3.17795367e-02
0.00000000e+00 0.00000000e+00]
[ 1.48466069e+02 2.59419215e+02 1.47959959e+02 -3.15076617e-02
0.00000000e+00 0.00000000e+00]
[ 1.52178110e+02 1.47959959e+02 2.66852135e+02 -3.16213850e-02
0.00000000e+00 0.00000000e+00]
[-3.17795367e-02 -3.15076617e-02 -3.16213850e-02 1.40148675e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.40192323e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.40190337e+02]]
|
mp-10886
|
Al3Cu2
| 5
| 164
| 74.926001
|
Full Formula (Al3 Cu2)
Reduced Formula: Al3Cu2
abc : 4.142530 4.142530 5.041627
angles: 90.000000 90.000000 120.000001
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0 0
1 Al 0.333333 0.666667 0.351472
2 Al 0.666667 0.333333 0.648528
3 Cu 0.333333 0.666667 0.840489
4 Cu 0.666667 0.333333 0.159511
|
#\#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_Al3Cu2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.14252954
_cell_length_b 4.14252954211
_cell_length_c 5.04162678
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999983
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 164
_chemical_formula_structural Al3Cu2
_chemical_formula_sum 'Al3 Cu2'
_cell_volume 74.9260008224
_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 0.000000 0.000000 0 . 1
Al Al2 1 0.333333 0.666667 0.351472 0 . 1
Al Al3 1 0.666667 0.333333 0.648528 0 . 1
Cu Cu4 1 0.333333 0.666667 0.840489 0 . 1
Cu Cu5 1 0.666667 0.333333 0.159511 0 . 1
|
Al3 Cu2
1.0
4.142530 0.000000 0.000000
-2.071265 3.587536 0.000000
0.000000 0.000000 5.041627
Al Cu
3 2
direct
0.000000 0.000000 0.000000 Al
0.333333 0.666667 0.351472 Al
0.666667 0.333333 0.648528 Al
0.333333 0.666667 0.840489 Cu
0.666667 0.333333 0.159511 Cu
| 2.318725
| 36.42271
| 44.86763
| 53.31255
| 102.127304
| 102.134362
| 102.14142
| 0.308406
|
[[ 8.41585741e-03 -4.25094463e-03 -8.06399094e-04 -7.01983090e-03
-4.52158538e-06 -4.68351629e-05]
[-4.25094463e-03 8.26007703e-03 -8.05530452e-04 6.97475713e-03
1.23359474e-05 1.81390982e-05]
[-8.06399094e-04 -8.05530452e-04 4.84151468e-03 -8.69744950e-05
-1.37009035e-06 1.71942301e-05]
[-7.01983090e-03 6.97475713e-03 -8.69744950e-05 3.17187354e-02
-4.71092104e-05 1.34068312e-04]
[-4.52158538e-06 1.23359474e-05 -1.37009035e-06 -4.71092104e-05
3.57115199e-02 -1.91677324e-02]
[-4.68351629e-05 1.81390982e-05 1.71942301e-05 1.34068312e-04
-1.91677324e-02 3.33396359e-02]]
|
[[ 1.81888340e+02 7.83229549e+01 4.37418953e+01 2.31512923e+01
1.16265048e-01 1.64088077e-01]
[ 7.83229549e+01 1.85273634e+02 4.34526808e+01 -2.32876397e+01
-5.77783900e-02 4.72437717e-02]
[ 4.37418953e+01 4.34526808e+01 2.21075744e+02 7.32350102e-01
-6.14803350e-02 -1.14499883e-01]
[ 2.31512923e+01 -2.32876397e+01 7.32350102e-01 4.17741749e+01
0.00000000e+00 -1.23170930e-01]
[ 1.16265048e-01 -5.77783900e-02 -6.14803350e-02 0.00000000e+00
4.04999164e+01 2.32845707e+01]
[ 1.64088077e-01 4.72437717e-02 -1.14499883e-01 -1.23170930e-01
2.32845707e+01 4.33819293e+01]]
|
[[ 1.81888340e+02 7.83229549e+01 4.37418953e+01 2.31512923e+01
1.16265048e-01 1.64088077e-01]
[ 7.83229549e+01 1.85273634e+02 4.34526808e+01 -2.32876397e+01
-5.77783900e-02 4.72437717e-02]
[ 4.37418953e+01 4.34526808e+01 2.21075744e+02 7.32350102e-01
-6.14803350e-02 -1.14499883e-01]
[ 2.31512923e+01 -2.32876397e+01 7.32350102e-01 4.17741749e+01
0.00000000e+00 -1.23170930e-01]
[ 1.16265048e-01 -5.77783900e-02 -6.14803350e-02 0.00000000e+00
4.04999164e+01 2.32845707e+01]
[ 1.64088077e-01 4.72437717e-02 -1.14499883e-01 -1.23170930e-01
2.32845707e+01 4.33819293e+01]]
|
mp-10887
|
HfAlCu2
| 16
| 225
| 240.047696
|
Full Formula (Hf4 Al4 Cu8)
Reduced Formula: HfAlCu2
abc : 6.214877 6.214877 6.214877
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Hf 0.5 0 0
1 Hf 0.5 0.5 0.5
2 Hf 0 0 0.5
3 Hf 0 0.5 0
4 Al 0 0 0
5 Al 0 0.5 0.5
6 Al 0.5 0 0.5
7 Al 0.5 0.5 0
8 Cu 0.75 0.25 0.75
9 Cu 0.25 0.25 0.75
10 Cu 0.75 0.75 0.25
11 Cu 0.25 0.75 0.25
12 Cu 0.25 0.25 0.25
13 Cu 0.75 0.25 0.25
14 Cu 0.25 0.75 0.75
15 Cu 0.75 0.75 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_HfAlCu2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.21487666
_cell_length_b 6.21487666
_cell_length_c 6.21487666
_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 HfAlCu2
_chemical_formula_sum 'Hf4 Al4 Cu8'
_cell_volume 240.047696183
_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 0.500000 0.000000 0.000000 0 . 1
Hf Hf2 1 0.500000 0.500000 0.500000 0 . 1
Hf Hf3 1 0.000000 0.000000 0.500000 0 . 1
Hf Hf4 1 0.000000 0.500000 0.000000 0 . 1
Al Al5 1 0.000000 0.000000 0.000000 0 . 1
Al Al6 1 0.000000 0.500000 0.500000 0 . 1
Al Al7 1 0.500000 0.000000 0.500000 0 . 1
Al Al8 1 0.500000 0.500000 0.000000 0 . 1
Cu Cu9 1 0.750000 0.250000 0.750000 0 . 1
Cu Cu10 1 0.250000 0.250000 0.750000 0 . 1
Cu Cu11 1 0.750000 0.750000 0.250000 0 . 1
Cu Cu12 1 0.250000 0.750000 0.250000 0 . 1
Cu Cu13 1 0.250000 0.250000 0.250000 0 . 1
Cu Cu14 1 0.750000 0.250000 0.250000 0 . 1
Cu Cu15 1 0.250000 0.750000 0.750000 0 . 1
Cu Cu16 1 0.750000 0.750000 0.750000 0 . 1
|
Hf4 Al4 Cu8
1.0
6.214877 0.000000 0.000000
0.000000 6.214877 0.000000
0.000000 0.000000 6.214877
Hf Al Cu
4 4 8
direct
0.500000 0.000000 0.000000 Hf
0.500000 0.500000 0.500000 Hf
0.000000 0.000000 0.500000 Hf
0.000000 0.500000 0.000000 Hf
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
0.750000 0.250000 0.750000 Cu
0.250000 0.250000 0.750000 Cu
0.750000 0.750000 0.250000 Cu
0.250000 0.750000 0.250000 Cu
0.250000 0.250000 0.250000 Cu
0.750000 0.250000 0.250000 Cu
0.250000 0.750000 0.750000 Cu
0.750000 0.750000 0.750000 Cu
| 0.707012
| 49.449689
| 52.94584
| 56.441992
| 134.711678
| 134.711725
| 134.711772
| 0.326248
|
[[ 0.01068961 -0.00410444 -0.00410818 0. 0. 0. ]
[-0.00410444 0.01069073 -0.00410738 0. 0. 0. ]
[-0.00410818 -0.00410738 0.01068292 0. 0. 0. ]
[ 0. 0. 0. 0.01397837 0. 0. ]
[ 0. 0. 0. 0. 0.01397843 0. ]
[ 0. 0. 0. 0. 0. 0.01397839]]
|
[[179.72638396 112.117067 112.22173168 0. 0.
0. ]
[112.117067 179.69209996 112.20344083 0. 0.
0. ]
[112.22173168 112.20344083 179.9029872 0. 0.
0. ]
[ 0. 0. 0. 71.53909781 0.
0. ]
[ 0. 0. 0. 0. 71.53879229
0. ]
[ 0. 0. 0. 0. 0.
71.53899045]]
|
[[179.72638396 112.117067 112.22173168 0. 0.
0. ]
[112.117067 179.69209996 112.20344083 0. 0.
0. ]
[112.22173168 112.20344083 179.9029872 0. 0.
0. ]
[ 0. 0. 0. 71.53909781 0.
0. ]
[ 0. 0. 0. 0. 71.53879229
0. ]
[ 0. 0. 0. 0. 0.
71.53899045]]
|
mp-1089
|
TiIr3
| 4
| 221
| 58.364183
|
Full Formula (Ti1 Ir3)
Reduced Formula: TiIr3
abc : 3.878961 3.878961 3.878961
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Ti 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_TiIr3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.8789615
_cell_length_b 3.8789615
_cell_length_c 3.8789615
_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 TiIr3
_chemical_formula_sum 'Ti1 Ir3'
_cell_volume 58.3641825692
_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 0.000000 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
|
Ti1 Ir3
1.0
3.878961 0.000000 0.000000
0.000000 3.878961 0.000000
0.000000 0.000000 3.878961
Ti Ir
1 3
direct
0.000000 0.000000 0.000000 Ti
0.500000 0.500000 0.000000 Ir
0.500000 0.000000 0.500000 Ir
0.000000 0.500000 0.500000 Ir
| 0.978354
| 147.33027
| 161.744381
| 176.158491
| 294.463907
| 294.463907
| 294.463907
| 0.267861
|
[[ 0.00385716 -0.00136258 -0.00136258 0. 0. 0. ]
[-0.00136258 0.00385716 -0.00136258 0. 0. 0. ]
[-0.00136258 -0.00136258 0.00385717 0. 0. 0. ]
[ 0. 0. 0. 0.0043528 0. 0. ]
[ 0. 0. 0. 0. 0.0043528 0. ]
[ 0. 0. 0. 0. 0. 0.0043528 ]]
|
[[422.18459412 230.60378347 230.60393924 0. 0.
0. ]
[230.60378347 422.18397399 230.6036471 0. 0.
0. ]
[230.60393924 230.6036471 422.18385746 0. 0.
0. ]
[ 0. 0. 0. 229.73731517 0.
0. ]
[ 0. 0. 0. 0. 229.73738034
0. ]
[ 0. 0. 0. 0. 0.
229.7374088 ]]
|
[[422.18459412 230.60378347 230.60393924 0. 0.
0. ]
[230.60378347 422.18397399 230.6036471 0. 0.
0. ]
[230.60393924 230.6036471 422.18385746 0. 0.
0. ]
[ 0. 0. 0. 229.73731517 0.
0. ]
[ 0. 0. 0. 0. 229.73738034
0. ]
[ 0. 0. 0. 0. 0.
229.7374088 ]]
|
mp-10890
|
LiAl3
| 4
| 221
| 65.258917
|
Full Formula (Li1 Al3)
Reduced Formula: LiAl3
abc : 4.026057 4.026057 4.026057
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Li 0 0 0
1 Al 0.5 0.5 0
2 Al 0.5 0 0.5
3 Al 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_LiAl3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.02605732
_cell_length_b 4.02605732
_cell_length_c 4.02605732
_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 LiAl3
_chemical_formula_sum 'Li1 Al3'
_cell_volume 65.2589168596
_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
Li Li1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.500000 0.500000 0.000000 0 . 1
Al Al3 1 0.500000 0.000000 0.500000 0 . 1
Al Al4 1 0.000000 0.500000 0.500000 0 . 1
|
Li1 Al3
1.0
4.026057 0.000000 0.000000
0.000000 4.026057 0.000000
0.000000 0.000000 4.026057
Li Al
1 3
direct
0.000000 0.000000 0.000000 Li
0.500000 0.500000 0.000000 Al
0.500000 0.000000 0.500000 Al
0.000000 0.500000 0.500000 Al
| 0.131852
| 43.228891
| 43.798874
| 44.368857
| 64.08862
| 64.08862
| 64.08862
| 0.221694
|
[[ 0.00797956 -0.00138921 -0.00138922 0. 0. 0. ]
[-0.00138921 0.00797956 -0.00138922 0. 0. 0. ]
[-0.00138922 -0.00138922 0.00797957 0. 0. 0. ]
[ 0. 0. 0. 0.02606276 0. 0. ]
[ 0. 0. 0. 0. 0.02606275 0. ]
[ 0. 0. 0. 0. 0. 0.02606277]]
|
[[135.24705181 28.50945108 28.50945417 0. 0.
0. ]
[ 28.50945108 135.24698074 28.50943653 0. 0.
0. ]
[ 28.50945417 28.50943653 135.24686601 0. 0.
0. ]
[ 0. 0. 0. 38.36892077 0.
0. ]
[ 0. 0. 0. 0. 38.36893172
0. ]
[ 0. 0. 0. 0. 0.
38.36891367]]
|
[[135.24705181 28.50945108 28.50945417 0. 0.
0. ]
[ 28.50945108 135.24698074 28.50943653 0. 0.
0. ]
[ 28.50945417 28.50943653 135.24686601 0. 0.
0. ]
[ 0. 0. 0. 38.36892077 0.
0. ]
[ 0. 0. 0. 0. 38.36893172
0. ]
[ 0. 0. 0. 0. 0.
38.36891367]]
|
mp-10891
|
MnAlPd2
| 16
| 225
| 236.731363
|
Full Formula (Mn4 Al4 Pd8)
Reduced Formula: MnAlPd2
abc : 6.186124 6.186124 6.186124
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Mn 0 0 0.5
1 Mn 0 0.5 0
2 Mn 0.5 0 0
3 Mn 0.5 0.5 0.5
4 Al 0 0 0
5 Al 0 0.5 0.5
6 Al 0.5 0 0.5
7 Al 0.5 0.5 0
8 Pd 0.75 0.25 0.25
9 Pd 0.25 0.75 0.75
10 Pd 0.75 0.75 0.75
11 Pd 0.25 0.25 0.25
12 Pd 0.25 0.25 0.75
13 Pd 0.75 0.75 0.25
14 Pd 0.25 0.75 0.25
15 Pd 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_MnAlPd2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.18612369
_cell_length_b 6.18612369
_cell_length_c 6.18612369
_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 MnAlPd2
_chemical_formula_sum 'Mn4 Al4 Pd8'
_cell_volume 236.731362726
_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 0.000000 0.000000 0.500000 0 . 1
Mn Mn2 1 0.000000 0.500000 0.000000 0 . 1
Mn Mn3 1 0.500000 0.000000 0.000000 0 . 1
Mn Mn4 1 0.500000 0.500000 0.500000 0 . 1
Al Al5 1 0.000000 0.000000 0.000000 0 . 1
Al Al6 1 0.000000 0.500000 0.500000 0 . 1
Al Al7 1 0.500000 0.000000 0.500000 0 . 1
Al Al8 1 0.500000 0.500000 0.000000 0 . 1
Pd Pd9 1 0.750000 0.250000 0.250000 0 . 1
Pd Pd10 1 0.250000 0.750000 0.750000 0 . 1
Pd Pd11 1 0.750000 0.750000 0.750000 0 . 1
Pd Pd12 1 0.250000 0.250000 0.250000 0 . 1
Pd Pd13 1 0.250000 0.250000 0.750000 0 . 1
Pd Pd14 1 0.750000 0.750000 0.250000 0 . 1
Pd Pd15 1 0.250000 0.750000 0.250000 0 . 1
Pd Pd16 1 0.750000 0.250000 0.750000 0 . 1
|
Mn4 Al4 Pd8
1.0
6.186124 0.000000 0.000000
0.000000 6.186124 0.000000
0.000000 0.000000 6.186124
Mn Al Pd
4 4 8
direct
0.000000 0.000000 0.500000 Mn
0.000000 0.500000 0.000000 Mn
0.500000 0.000000 0.000000 Mn
0.500000 0.500000 0.500000 Mn
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
0.750000 0.250000 0.250000 Pd
0.250000 0.750000 0.750000 Pd
0.750000 0.750000 0.750000 Pd
0.250000 0.250000 0.250000 Pd
0.250000 0.250000 0.750000 Pd
0.750000 0.750000 0.250000 Pd
0.250000 0.750000 0.250000 Pd
0.750000 0.250000 0.750000 Pd
| 8.780753
| 17.994608
| 33.795229
| 49.59585
| 141.404479
| 141.404479
| 141.404479
| 0.389319
|
[[ 0.04060617 -0.01912572 -0.01912302 0. 0. 0. ]
[-0.01912572 0.04061209 -0.01912901 0. 0. 0. ]
[-0.01912302 -0.01912901 0.04060914 0. 0. 0. ]
[ 0. 0. 0. 0.01297375 0. 0. ]
[ 0. 0. 0. 0. 0.01297355 0. ]
[ 0. 0. 0. 0. 0. 0.01297353]]
|
[[152.56511835 135.82379817 135.82360512 0. 0.
0. ]
[135.82379817 152.56377319 135.82544178 0. 0.
0. ]
[135.82360512 135.82544178 152.56572782 0. 0.
0. ]
[ 0. 0. 0. 77.07874203 0.
0. ]
[ 0. 0. 0. 0. 77.0799119
0. ]
[ 0. 0. 0. 0. 0.
77.08000485]]
|
[[152.56511835 135.82379817 135.82360512 0. 0.
0. ]
[135.82379817 152.56377319 135.82544178 0. 0.
0. ]
[135.82360512 135.82544178 152.56572782 0. 0.
0. ]
[ 0. 0. 0. 77.07874203 0.
0. ]
[ 0. 0. 0. 0. 77.0799119
0. ]
[ 0. 0. 0. 0. 0.
77.08000485]]
|
mp-10892
|
MnAlPt
| 6
| 194
| 88.360823
|
Full Formula (Mn2 Al2 Pt2)
Reduced Formula: MnAlPt
abc : 4.350683 4.350683 5.390316
angles: 90.000000 90.000000 119.999994
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Mn 0 0 0
1 Mn 0 0 0.5
2 Al 0.333333 0.666667 0.75
3 Al 0.666667 0.333333 0.25
4 Pt 0.333333 0.666667 0.25
5 Pt 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_MnAlPt
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.35068271
_cell_length_b 4.3506831103
_cell_length_c 5.39031621
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997032
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural MnAlPt
_chemical_formula_sum 'Mn2 Al2 Pt2'
_cell_volume 88.3608227775
_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 0.000000 0.000000 0.500000 0 . 1
Al Al3 1 0.333333 0.666667 0.750000 0 . 1
Al Al4 1 0.666667 0.333333 0.250000 0 . 1
Pt Pt5 1 0.333333 0.666667 0.250000 0 . 1
Pt Pt6 1 0.666667 0.333333 0.750000 0 . 1
|
Mn2 Al2 Pt2
1.0
4.350683 0.000000 0.000000
-2.175341 3.767802 0.000000
0.000000 0.000000 5.390316
Mn Al Pt
2 2 2
direct
0.000000 0.000000 0.000000 Mn
0.000000 0.000000 0.500000 Mn
0.333333 0.666667 0.750000 Al
0.666667 0.333333 0.250000 Al
0.333333 0.666667 0.250000 Pt
0.666667 0.333333 0.750000 Pt
| 1.889947
| 34.881914
| 41.077826
| 47.273738
| 116.301202
| 122.912557
| 129.523912
| 0.349648
|
[[ 5.92627430e-03 -3.00052104e-03 -1.04876016e-03 1.81125025e-05
0.00000000e+00 1.05755057e-05]
[-3.00052104e-03 5.87949014e-03 -1.05187909e-03 -1.12112707e-05
0.00000000e+00 7.90053318e-06]
[-1.04876016e-03 -1.05187909e-03 6.99491957e-03 5.57376631e-06
0.00000000e+00 1.55837169e-05]
[ 1.81125025e-05 -1.12112707e-05 5.57376631e-06 4.77340601e-02
0.00000000e+00 5.48265990e-08]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.66854836e-02 0.00000000e+00]
[ 1.05755057e-05 7.90053318e-06 1.55837169e-05 5.48265990e-08
0.00000000e+00 1.70520896e-02]]
|
[[ 2.48408489e+02 1.37124769e+02 5.78654550e+01 -6.88076850e-02
0.00000000e+00 -2.70474727e-01]
[ 1.37124769e+02 2.50480053e+02 5.82265006e+01 0.00000000e+00
0.00000000e+00 -2.54307545e-01]
[ 5.78654550e+01 5.82265006e+01 1.60393215e+02 -2.70096017e-02
0.00000000e+00 -2.09446343e-01]
[-6.88076850e-02 0.00000000e+00 -2.70096017e-02 2.09494310e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.14199345e+01 0.00000000e+00]
[-2.70474727e-01 -2.54307545e-01 -2.09446343e-01 0.00000000e+00
0.00000000e+00 5.86443161e+01]]
|
[[ 2.48408489e+02 1.37124769e+02 5.78654550e+01 -6.88076850e-02
0.00000000e+00 -2.70474727e-01]
[ 1.37124769e+02 2.50480053e+02 5.82265006e+01 0.00000000e+00
0.00000000e+00 -2.54307545e-01]
[ 5.78654550e+01 5.82265006e+01 1.60393215e+02 -2.70096017e-02
0.00000000e+00 -2.09446343e-01]
[-6.88076850e-02 0.00000000e+00 -2.70096017e-02 2.09494310e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.14199345e+01 0.00000000e+00]
[-2.70474727e-01 -2.54307545e-01 -2.09446343e-01 0.00000000e+00
0.00000000e+00 5.86443161e+01]]
|
mp-10895
|
Mn2AlV
| 16
| 225
| 196.893586
|
Full Formula (Mn8 Al4 V4)
Reduced Formula: Mn2AlV
abc : 5.817600 5.817600 5.817600
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Mn 0.25 0.75 0.25
1 Mn 0.25 0.75 0.75
2 Mn 0.25 0.25 0.75
3 Mn 0.25 0.25 0.25
4 Mn 0.75 0.75 0.75
5 Mn 0.75 0.75 0.25
6 Mn 0.75 0.25 0.25
7 Mn 0.75 0.25 0.75
8 Al 0 0 0
9 Al 0 0.5 0.5
10 Al 0.5 0 0.5
11 Al 0.5 0.5 0
12 V 0 0 0.5
13 V 0 0.5 0
14 V 0.5 0 0
15 V 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_Mn2AlV
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 5.81759999
_cell_length_b 5.81759999
_cell_length_c 5.81759999
_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 Mn2AlV
_chemical_formula_sum 'Mn8 Al4 V4'
_cell_volume 196.89358626
_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 0.250000 0.750000 0.750000 0 . 1
Mn Mn3 1 0.250000 0.250000 0.750000 0 . 1
Mn Mn4 1 0.250000 0.250000 0.250000 0 . 1
Mn Mn5 1 0.750000 0.750000 0.750000 0 . 1
Mn Mn6 1 0.750000 0.750000 0.250000 0 . 1
Mn Mn7 1 0.750000 0.250000 0.250000 0 . 1
Mn Mn8 1 0.750000 0.250000 0.750000 0 . 1
Al Al9 1 0.000000 0.000000 0.000000 0 . 1
Al Al10 1 0.000000 0.500000 0.500000 0 . 1
Al Al11 1 0.500000 0.000000 0.500000 0 . 1
Al Al12 1 0.500000 0.500000 0.000000 0 . 1
V V13 1 0.000000 0.000000 0.500000 0 . 1
V V14 1 0.000000 0.500000 0.000000 0 . 1
V V15 1 0.500000 0.000000 0.000000 0 . 1
V V16 1 0.500000 0.500000 0.500000 0 . 1
|
Mn8 Al4 V4
1.0
5.817600 0.000000 0.000000
0.000000 5.817600 0.000000
0.000000 0.000000 5.817600
Mn Al V
8 4 4
direct
0.250000 0.750000 0.250000 Mn
0.250000 0.750000 0.750000 Mn
0.250000 0.250000 0.750000 Mn
0.250000 0.250000 0.250000 Mn
0.750000 0.750000 0.750000 Mn
0.750000 0.750000 0.250000 Mn
0.750000 0.250000 0.250000 Mn
0.750000 0.250000 0.750000 Mn
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
0.000000 0.000000 0.500000 V
0.000000 0.500000 0.000000 V
0.500000 0.000000 0.000000 V
0.500000 0.500000 0.500000 V
| 0.412584
| 93.95281
| 97.829152
| 101.705495
| 184.521486
| 184.521486
| 184.521486
| 0.274723
|
[[ 0.00541914 -0.00180633 -0.00180647 0. 0. 0. ]
[-0.00180633 0.00541923 -0.00180635 0. 0. 0. ]
[-0.00180647 -0.00180635 0.00541935 0. 0. 0. ]
[ 0. 0. 0. 0.00810516 0. 0. ]
[ 0. 0. 0. 0. 0.00810524 0. ]
[ 0. 0. 0. 0. 0. 0.0081053 ]]
|
[[276.79291136 138.38930308 138.39262551 0. 0.
0. ]
[138.38930308 276.78274173 138.38619612 0. 0.
0. ]
[138.39262551 138.38619612 276.78146809 0. 0.
0. ]
[ 0. 0. 0. 123.37812432 0.
0. ]
[ 0. 0. 0. 0. 123.37692893
0. ]
[ 0. 0. 0. 0. 0.
123.37608866]]
|
[[276.79291136 138.38930308 138.39262551 0. 0.
0. ]
[138.38930308 276.78274173 138.38619612 0. 0.
0. ]
[138.39262551 138.38619612 276.78146809 0. 0.
0. ]
[ 0. 0. 0. 123.37812432 0.
0. ]
[ 0. 0. 0. 0. 123.37692893
0. ]
[ 0. 0. 0. 0. 0.
123.37608866]]
|
mp-10901
|
Al3Pd2
| 5
| 164
| 81.395088
|
Full Formula (Al3 Pd2)
Reduced Formula: Al3Pd2
abc : 4.248026 4.248026 5.208266
angles: 90.000000 90.000000 119.999996
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0 0
1 Al 0.666667 0.333333 0.354742
2 Al 0.333333 0.666667 0.645258
3 Pd 0.666667 0.333333 0.842148
4 Pd 0.333333 0.666667 0.157852
|
#\#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_Al3Pd2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.2480264
_cell_length_b 4.24802631483
_cell_length_c 5.20826607
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000663
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 164
_chemical_formula_structural Al3Pd2
_chemical_formula_sum 'Al3 Pd2'
_cell_volume 81.3950879482
_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 0.000000 0.000000 0 . 1
Al Al2 1 0.666667 0.333333 0.354742 0 . 1
Al Al3 1 0.333333 0.666667 0.645258 0 . 1
Pd Pd4 1 0.666667 0.333333 0.842148 0 . 1
Pd Pd5 1 0.333333 0.666667 0.157852 0 . 1
|
Al3 Pd2
1.0
4.248026 0.000000 0.000000
-2.124013 3.678899 0.000000
0.000000 0.000000 5.208266
Al Pd
3 2
direct
0.000000 0.000000 0.000000 Al
0.666667 0.333333 0.354742 Al
0.333333 0.666667 0.645258 Al
0.666667 0.333333 0.842148 Pd
0.333333 0.666667 0.157852 Pd
| 0.113062
| 62.354214
| 63.032577
| 63.71094
| 128.327581
| 128.601571
| 128.875562
| 0.289347
|
[[ 6.26838774e-03 -2.10536262e-03 -1.37254764e-03 9.91386889e-04
-1.16745647e-07 -1.83414868e-06]
[-2.10536262e-03 6.25364866e-03 -1.36456203e-03 -9.69829336e-04
-2.36684246e-06 5.14100347e-06]
[-1.37254764e-03 -1.36456203e-03 4.95546523e-03 -2.87495371e-07
8.07617723e-07 -1.08883440e-06]
[ 9.91386889e-04 -9.69829336e-04 -2.87495371e-07 1.65865182e-02
-2.22166982e-05 -3.35263836e-06]
[-1.16745647e-07 -2.36684246e-06 8.07617723e-07 -2.22166982e-05
1.65597179e-02 1.87373646e-03]
[-1.83414868e-06 5.14100347e-06 -1.08883440e-06 -3.35263836e-06
1.87373646e-03 1.72808406e-02]]
|
[[ 2.07534455e+02 8.64675304e+01 8.12918875e+01 -7.34722126e+00
0.00000000e+00 0.00000000e+00]
[ 8.64675304e+01 2.07812534e+02 8.11741779e+01 6.98422675e+00
4.14565200e-02 -5.06716333e-02]
[ 8.12918875e+01 8.11741779e+01 2.46665873e+02 -1.08262450e-01
0.00000000e+00 0.00000000e+00]
[-7.34722126e+00 6.98422675e+00 -1.08262450e-01 6.11375605e+01
8.29745400e-02 0.00000000e+00]
[ 0.00000000e+00 4.14565200e-02 0.00000000e+00 8.29745400e-02
6.11377002e+01 -6.62906831e+00]
[ 0.00000000e+00 -5.06716333e-02 0.00000000e+00 0.00000000e+00
-6.62906831e+00 5.85863506e+01]]
|
[[ 2.07534455e+02 8.64675304e+01 8.12918875e+01 -7.34722126e+00
0.00000000e+00 0.00000000e+00]
[ 8.64675304e+01 2.07812534e+02 8.11741779e+01 6.98422675e+00
4.14565200e-02 -5.06716333e-02]
[ 8.12918875e+01 8.11741779e+01 2.46665873e+02 -1.08262450e-01
0.00000000e+00 0.00000000e+00]
[-7.34722126e+00 6.98422675e+00 -1.08262450e-01 6.11375605e+01
8.29745400e-02 0.00000000e+00]
[ 0.00000000e+00 4.14565200e-02 0.00000000e+00 8.29745400e-02
6.11377002e+01 -6.62906831e+00]
[ 0.00000000e+00 -5.06716333e-02 0.00000000e+00 0.00000000e+00
-6.62906831e+00 5.85863506e+01]]
|
mp-10904
|
AlPt
| 8
| 198
| 118.95738
|
Full Formula (Al4 Pt4)
Reduced Formula: AlPt
abc : 4.918097 4.918097 4.918097
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.844037 0.844037 0.844037
1 Al 0.655963 0.155963 0.344037
2 Al 0.344037 0.655963 0.155963
3 Al 0.155963 0.344037 0.655963
4 Pt 0.154853 0.154853 0.154853
5 Pt 0.345147 0.845147 0.654853
6 Pt 0.654853 0.345147 0.845147
7 Pt 0.845147 0.654853 0.345147
|
#\#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_AlPt
_symmetry_space_group_name_H-M 'P2_13'
_cell_length_a 4.91809745
_cell_length_b 4.91809745
_cell_length_c 4.91809745
_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 198
_chemical_formula_structural AlPt
_chemical_formula_sum 'Al4 Pt4'
_cell_volume 118.957379761
_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 0.844037 0.844037 0.844037 0 . 1
Al Al2 1 0.655963 0.155963 0.344037 0 . 1
Al Al3 1 0.344037 0.655963 0.155963 0 . 1
Al Al4 1 0.155963 0.344037 0.655963 0 . 1
Pt Pt5 1 0.154853 0.154853 0.154853 0 . 1
Pt Pt6 1 0.345147 0.845147 0.654853 0 . 1
Pt Pt7 1 0.654853 0.345147 0.845147 0 . 1
Pt Pt8 1 0.845147 0.654853 0.345147 0 . 1
|
Al4 Pt4
1.0
4.918097 0.000000 0.000000
0.000000 4.918097 0.000000
0.000000 0.000000 4.918097
Al Pt
4 4
direct
0.844037 0.844037 0.844037 Al
0.655963 0.155963 0.344037 Al
0.344037 0.655963 0.155963 Al
0.155963 0.344037 0.655963 Al
0.154853 0.154853 0.154853 Pt
0.345147 0.845147 0.654853 Pt
0.654853 0.345147 0.845147 Pt
0.845147 0.654853 0.345147 Pt
| 0.01359
| 73.486309
| 73.586179
| 73.68605
| 184.17776
| 184.17776
| 184.17776
| 0.323709
|
[[ 0.0048542 -0.00152224 -0.00152208 0. 0. 0. ]
[-0.00152224 0.00485398 -0.00152204 0. 0. 0. ]
[-0.00152208 -0.00152204 0.00485407 0. 0. 0. ]
[ 0. 0. 0. 0.01412063 0. 0. ]
[ 0. 0. 0. 0. 0.01429381 0. ]
[ 0. 0. 0. 0. 0. 0.01412064]]
|
[[288.72901305 131.90516196 131.89608609 0. 0.
0. ]
[131.90516196 288.74146607 131.8987858 0. 0.
0. ]
[131.89608609 131.8987858 288.7292937 0. 0.
0. ]
[ 0. 0. 0. 70.81834615 0.
0. ]
[ 0. 0. 0. 0. 69.96033587
0. ]
[ 0. 0. 0. 0. 0.
70.81831984]]
|
[[288.72901305 131.90516196 131.89608609 0. 0.
0. ]
[131.90516196 288.74146607 131.8987858 0. 0.
0. ]
[131.89608609 131.8987858 288.7292937 0. 0.
0. ]
[ 0. 0. 0. 70.81834615 0.
0. ]
[ 0. 0. 0. 0. 69.96033587
0. ]
[ 0. 0. 0. 0. 0.
70.81831984]]
|
mp-10905
|
Al3Pt2
| 5
| 164
| 81.537935
|
Full Formula (Al3 Pt2)
Reduced Formula: Al3Pt2
abc : 4.239233 4.239232 5.239074
angles: 90.000000 90.000000 119.999997
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0 0
1 Al 0.333333 0.666667 0.646939
2 Al 0.666667 0.333333 0.353061
3 Pt 0.333333 0.666667 0.167392
4 Pt 0.666667 0.333333 0.832608
|
#\#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_Al3Pt2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.23923288
_cell_length_b 4.23923251167
_cell_length_c 5.23907411
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999995071
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 164
_chemical_formula_structural Al3Pt2
_chemical_formula_sum 'Al3 Pt2'
_cell_volume 81.5379347822
_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 0.000000 0.000000 0 . 1
Al Al2 1 0.333333 0.666667 0.646939 0 . 1
Al Al3 1 0.666667 0.333333 0.353061 0 . 1
Pt Pt4 1 0.333333 0.666667 0.167392 0 . 1
Pt Pt5 1 0.666667 0.333333 0.832608 0 . 1
|
Al3 Pt2
1.0
4.239233 0.000000 0.000000
-2.119616 3.671283 0.000000
0.000000 0.000000 5.239074
Al Pt
3 2
direct
0.000000 0.000000 0.000000 Al
0.333333 0.666667 0.646939 Al
0.666667 0.333333 0.353061 Al
0.333333 0.666667 0.167392 Pt
0.666667 0.333333 0.832608 Pt
| 0.115241
| 72.908808
| 73.728487
| 74.548167
| 153.271488
| 153.487247
| 153.703006
| 0.292971
|
[[ 5.56404499e-03 -1.94968599e-03 -1.30167161e-03 9.41437694e-04
7.88711541e-07 1.05375676e-07]
[-1.94968599e-03 5.55556861e-03 -1.29977396e-03 -9.18425600e-04
-4.85746115e-06 -6.48980296e-07]
[-1.30167161e-03 -1.29977396e-03 4.50702019e-03 -5.61716747e-06
3.32654273e-06 4.44442193e-07]
[ 9.41437694e-04 -9.18425600e-04 -5.61716747e-06 1.31979689e-02
6.88121830e-07 9.19364037e-08]
[ 7.88711541e-07 -4.85746115e-06 3.32654273e-06 6.88121830e-07
1.31539424e-02 1.75743030e-03]
[ 1.05375676e-07 -6.48980296e-07 4.44442193e-07 9.19364037e-08
1.75743030e-03 1.53232213e-02]]
|
[[ 2.42522201e+02 1.07101181e+02 1.00917347e+02 -9.80364534e+00
0.00000000e+00 0.00000000e+00]
[ 1.07101181e+02 2.42740047e+02 1.00946914e+02 9.29511067e+00
5.72017117e-02 0.00000000e+00]
[ 1.00917347e+02 1.00946914e+02 2.80133922e+02 -5.46734083e-02
-3.96146483e-02 0.00000000e+00]
[-9.80364534e+00 9.29511067e+00 -5.46734083e-02 7.71153571e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 5.72017117e-02 -3.96146483e-02 0.00000000e+00
7.72059100e+01 -8.85479291e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-8.85479291e+00 6.62759914e+01]]
|
[[ 2.42522201e+02 1.07101181e+02 1.00917347e+02 -9.80364534e+00
0.00000000e+00 0.00000000e+00]
[ 1.07101181e+02 2.42740047e+02 1.00946914e+02 9.29511067e+00
5.72017117e-02 0.00000000e+00]
[ 1.00917347e+02 1.00946914e+02 2.80133922e+02 -5.46734083e-02
-3.96146483e-02 0.00000000e+00]
[-9.80364534e+00 9.29511067e+00 -5.46734083e-02 7.71153571e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 5.72017117e-02 -3.96146483e-02 0.00000000e+00
7.72059100e+01 -8.85479291e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-8.85479291e+00 6.62759914e+01]]
|
mp-10909
|
AlRe2
| 6
| 139
| 87.194743
|
Full Formula (Al2 Re4)
Reduced Formula: AlRe2
abc : 3.003094 3.003094 9.668355
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Al 0 0 0
1 Al 0.5 0.5 0.5
2 Re 0.5 0.5 0.831385
3 Re 0.5 0.5 0.168615
4 Re 0 0 0.331385
5 Re 0 0 0.668615
|
#\#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_AlRe2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.00309351
_cell_length_b 3.00309351
_cell_length_c 9.66835503
_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 AlRe2
_chemical_formula_sum 'Al2 Re4'
_cell_volume 87.1947427121
_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
Re Re3 1 0.500000 0.500000 0.831385 0 . 1
Re Re4 1 0.500000 0.500000 0.168615 0 . 1
Re Re5 1 0.000000 0.000000 0.331385 0 . 1
Re Re6 1 0.000000 0.000000 0.668615 0 . 1
|
Al2 Re4
1.0
3.003094 0.000000 0.000000
0.000000 3.003094 0.000000
0.000000 0.000000 9.668355
Al Re
2 4
direct
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.500000 Al
0.500000 0.500000 0.831385 Re
0.500000 0.500000 0.168615 Re
0.000000 0.000000 0.331385 Re
0.000000 0.000000 0.668615 Re
| 0.776642
| 129.167919
| 139.088587
| 149.009255
| 254.004456
| 255.096389
| 256.188322
| 0.269308
|
[[ 0.00334599 -0.0002951 -0.00194118 0. 0. 0. ]
[-0.0002951 0.00334601 -0.00194119 0. 0. 0. ]
[-0.00194118 -0.00194119 0.00559988 0. 0. 0. ]
[ 0. 0. 0. 0.00580059 0. 0. ]
[ 0. 0. 0. 0. 0.00580058 0. ]
[ 0. 0. 0. 0. 0. 0.00514901]]
|
[[430.56270479 155.919402 203.3021401 0. 0.
0. ]
[155.919402 430.56103916 203.30226783 0. 0.
0. ]
[203.3021401 203.30226783 319.52353135 0. 0.
0. ]
[ 0. 0. 0. 172.3963769 0.
0. ]
[ 0. 0. 0. 0. 172.39660085
0. ]
[ 0. 0. 0. 0. 0.
194.2121409 ]]
|
[[430.56270479 155.919402 203.3021401 0. 0.
0. ]
[155.919402 430.56103916 203.30226783 0. 0.
0. ]
[203.3021401 203.30226783 319.52353135 0. 0.
0. ]
[ 0. 0. 0. 172.3963769 0.
0. ]
[ 0. 0. 0. 0. 172.39660085
0. ]
[ 0. 0. 0. 0. 0.
194.2121409 ]]
|
mp-10910
|
Al2Ru
| 24
| 70
| 337.718288
|
Full Formula (Al16 Ru8)
Reduced Formula: Al2Ru
abc : 4.740235 8.841026 8.058460
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- --------
0 Al 0.875 0.875 0.204067
1 Al 0.375 0.875 0.045933
2 Al 0.125 0.125 0.795933
3 Al 0.625 0.125 0.954067
4 Al 0.875 0.375 0.704067
5 Al 0.375 0.375 0.545933
6 Al 0.125 0.625 0.295933
7 Al 0.625 0.625 0.454067
8 Al 0.375 0.875 0.704067
9 Al 0.875 0.875 0.545933
10 Al 0.625 0.125 0.295933
11 Al 0.125 0.125 0.454067
12 Al 0.375 0.375 0.204067
13 Al 0.875 0.375 0.045933
14 Al 0.625 0.625 0.795933
15 Al 0.125 0.625 0.954067
16 Ru 0.875 0.875 0.875
17 Ru 0.125 0.125 0.125
18 Ru 0.875 0.375 0.375
19 Ru 0.125 0.625 0.625
20 Ru 0.375 0.875 0.375
21 Ru 0.625 0.125 0.625
22 Ru 0.375 0.375 0.875
23 Ru 0.625 0.625 0.125
|
#\#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_Al2Ru
_symmetry_space_group_name_H-M Fddd
_cell_length_a 4.74023488
_cell_length_b 8.8410259
_cell_length_c 8.05846
_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 70
_chemical_formula_structural Al2Ru
_chemical_formula_sum 'Al16 Ru8'
_cell_volume 337.718287979
_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
Al Al1 1 0.875000 0.875000 0.204067 0 . 1
Al Al2 1 0.375000 0.875000 0.045933 0 . 1
Al Al3 1 0.125000 0.125000 0.795933 0 . 1
Al Al4 1 0.625000 0.125000 0.954067 0 . 1
Al Al5 1 0.875000 0.375000 0.704067 0 . 1
Al Al6 1 0.375000 0.375000 0.545933 0 . 1
Al Al7 1 0.125000 0.625000 0.295933 0 . 1
Al Al8 1 0.625000 0.625000 0.454067 0 . 1
Al Al9 1 0.375000 0.875000 0.704067 0 . 1
Al Al10 1 0.875000 0.875000 0.545933 0 . 1
Al Al11 1 0.625000 0.125000 0.295933 0 . 1
Al Al12 1 0.125000 0.125000 0.454067 0 . 1
Al Al13 1 0.375000 0.375000 0.204067 0 . 1
Al Al14 1 0.875000 0.375000 0.045933 0 . 1
Al Al15 1 0.625000 0.625000 0.795933 0 . 1
Al Al16 1 0.125000 0.625000 0.954067 0 . 1
Ru Ru17 1 0.875000 0.875000 0.875000 0 . 1
Ru Ru18 1 0.125000 0.125000 0.125000 0 . 1
Ru Ru19 1 0.875000 0.375000 0.375000 0 . 1
Ru Ru20 1 0.125000 0.625000 0.625000 0 . 1
Ru Ru21 1 0.375000 0.875000 0.375000 0 . 1
Ru Ru22 1 0.625000 0.125000 0.625000 0 . 1
Ru Ru23 1 0.375000 0.375000 0.875000 0 . 1
Ru Ru24 1 0.625000 0.625000 0.125000 0 . 1
|
Al16 Ru8
1.0
4.740235 0.000000 0.000000
0.000000 8.841026 0.000000
0.000000 0.000000 8.058460
Al Ru
16 8
direct
0.875000 0.875000 0.204067 Al
0.375000 0.875000 0.045933 Al
0.125000 0.125000 0.795933 Al
0.625000 0.125000 0.954067 Al
0.875000 0.375000 0.704067 Al
0.375000 0.375000 0.545933 Al
0.125000 0.625000 0.295933 Al
0.625000 0.625000 0.454067 Al
0.375000 0.875000 0.704067 Al
0.875000 0.875000 0.545933 Al
0.625000 0.125000 0.295933 Al
0.125000 0.125000 0.454067 Al
0.375000 0.375000 0.204067 Al
0.875000 0.375000 0.045933 Al
0.625000 0.625000 0.795933 Al
0.125000 0.625000 0.954067 Al
0.875000 0.875000 0.875000 Ru
0.125000 0.125000 0.125000 Ru
0.875000 0.375000 0.375000 Ru
0.125000 0.625000 0.625000 Ru
0.375000 0.875000 0.375000 Ru
0.625000 0.125000 0.625000 Ru
0.375000 0.375000 0.875000 Ru
0.625000 0.625000 0.125000 Ru
| 0.2716
| 100.723997
| 103.361904
| 105.999811
| 166.509254
| 167.317248
| 168.125242
| 0.243864
|
[[ 3.52966642e-03 -6.62777813e-04 -5.34673608e-04 5.70023184e-07
0.00000000e+00 6.82583316e-07]
[-6.62777813e-04 3.13142347e-03 -8.15030096e-04 8.68110542e-07
0.00000000e+00 -1.31583523e-06]
[-5.34673608e-04 -8.15030096e-04 3.36954535e-03 3.80703911e-07
0.00000000e+00 -1.46166901e-06]
[ 5.70023184e-07 8.68110542e-07 3.80703911e-07 8.64323483e-03
0.00000000e+00 -7.11423802e-10]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.06334178e-02 0.00000000e+00]
[ 6.82583316e-07 -1.31583523e-06 -1.46166901e-06 -7.11423802e-10
0.00000000e+00 1.43064619e-02]]
|
[[ 3.09501936e+02 8.35496045e+01 6.93203226e+01 -3.18566017e-02
0.00000000e+00 0.00000000e+00]
[ 8.35496045e+01 3.63352898e+02 1.01145809e+02 -4.64597200e-02
0.00000000e+00 3.97669700e-02]
[ 6.93203226e+01 1.01145809e+02 3.32240874e+02 -2.93646200e-02
0.00000000e+00 3.99400283e-02]
[-3.18566017e-02 -4.64597200e-02 -2.93646200e-02 1.15697432e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
9.40431405e+01 0.00000000e+00]
[ 0.00000000e+00 3.97669700e-02 3.99400283e-02 0.00000000e+00
0.00000000e+00 6.98984920e+01]]
|
[[ 3.32240874e+02 1.01145809e+02 6.93203226e+01 3.99400283e-02
0.00000000e+00 -2.93646200e-02]
[ 1.01145809e+02 3.63352898e+02 8.35496045e+01 3.97669700e-02
0.00000000e+00 -4.64597200e-02]
[ 6.93203226e+01 8.35496045e+01 3.09501936e+02 0.00000000e+00
0.00000000e+00 -3.18566017e-02]
[ 3.99400283e-02 3.97669700e-02 0.00000000e+00 6.98984920e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
9.40431405e+01 0.00000000e+00]
[-2.93646200e-02 -4.64597200e-02 -3.18566017e-02 0.00000000e+00
0.00000000e+00 1.15697432e+02]]
|
mp-10911
|
Sc2Al3Ru
| 12
| 194
| 208.638177
|
Full Formula (Sc4 Al6 Ru2)
Reduced Formula: Sc2Al3Ru
abc : 5.308489 5.308488 8.549119
angles: 90.000000 90.000000 119.999997
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0.333333 0.666667 0.055006
1 Sc 0.666667 0.333333 0.555006
2 Sc 0.333333 0.666667 0.444994
3 Sc 0.666667 0.333333 0.944994
4 Al 0.834894 0.669787 0.25
5 Al 0.165106 0.834894 0.75
6 Al 0.669787 0.834894 0.75
7 Al 0.330213 0.165106 0.25
8 Al 0.834894 0.165106 0.25
9 Al 0.165106 0.330213 0.75
10 Ru 0 0 0.5
11 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_Sc2Al3Ru
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.30848895
_cell_length_b 5.30848859554
_cell_length_c 8.54911876
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002146
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Sc2Al3Ru
_chemical_formula_sum 'Sc4 Al6 Ru2'
_cell_volume 208.638176717
_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 0.333333 0.666667 0.055006 0 . 1
Sc Sc2 1 0.666667 0.333333 0.555006 0 . 1
Sc Sc3 1 0.333333 0.666667 0.444994 0 . 1
Sc Sc4 1 0.666667 0.333333 0.944994 0 . 1
Al Al5 1 0.834894 0.669787 0.250000 0 . 1
Al Al6 1 0.165106 0.834894 0.750000 0 . 1
Al Al7 1 0.669787 0.834894 0.750000 0 . 1
Al Al8 1 0.330213 0.165106 0.250000 0 . 1
Al Al9 1 0.834894 0.165106 0.250000 0 . 1
Al Al10 1 0.165106 0.330213 0.750000 0 . 1
Ru Ru11 1 0.000000 0.000000 0.500000 0 . 1
Ru Ru12 1 0.000000 0.000000 0.000000 0 . 1
|
Sc4 Al6 Ru2
1.0
5.308489 0.000000 0.000000
-2.654244 4.597286 0.000000
0.000000 0.000000 8.549119
Sc Al Ru
4 6 2
direct
0.333333 0.666667 0.055006 Sc
0.666667 0.333333 0.555006 Sc
0.333333 0.666667 0.444994 Sc
0.666667 0.333333 0.944994 Sc
0.834894 0.669787 0.250000 Al
0.165106 0.834894 0.750000 Al
0.669787 0.834894 0.750000 Al
0.330213 0.165106 0.250000 Al
0.834894 0.165106 0.250000 Al
0.165106 0.330213 0.750000 Al
0.000000 0.000000 0.500000 Ru
0.000000 0.000000 0.000000 Ru
| 0.159301
| 66.423193
| 67.440432
| 68.45767
| 111.605098
| 111.94862
| 112.292142
| 0.249159
|
[[ 0.00692641 -0.00232092 -0.0013545 0. 0. 0. ]
[-0.00232092 0.00691049 -0.00136805 0. 0. 0. ]
[-0.0013545 -0.00136805 0.0052102 0. 0. 0. ]
[ 0. 0. 0. 0.01260568 0. 0. ]
[ 0. 0. 0. 0. 0.01259733 0. ]
[ 0. 0. 0. 0. 0. 0.01795115]]
|
[[182.45673696 74.54404676 67.00648436 0. 0.
0. ]
[ 74.54404676 183.09757815 67.45548143 0. 0.
0. ]
[ 67.00648436 67.45548143 227.06294175 0. 0.
0. ]
[ 0. 0. 0. 79.329289 0.
0. ]
[ 0. 0. 0. 0. 79.38191671
0. ]
[ 0. 0. 0. 0. 0.
55.70673089]]
|
[[182.45673696 74.54404676 67.00648436 0. 0.
0. ]
[ 74.54404676 183.09757815 67.45548143 0. 0.
0. ]
[ 67.00648436 67.45548143 227.06294175 0. 0.
0. ]
[ 0. 0. 0. 79.329289 0.
0. ]
[ 0. 0. 0. 0. 79.38191671
0. ]
[ 0. 0. 0. 0. 0.
55.70673089]]
|
mp-11
|
As
| 2
| 166
| 45.164274
|
Full Formula (As2)
Reduced Formula: As
abc : 4.195609 4.195609 4.195609
angles: 54.208034 54.208031 54.208034
Sites (2)
# SP a b c
--- ---- -------- -------- --------
0 As 0.226969 0.226969 0.226969
1 As 0.773031 0.773031 0.773031
|
#\#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_As
_symmetry_space_group_name_H-M R-3m
_cell_length_a 4.19560897517
_cell_length_b 4.19560910648
_cell_length_c 4.19560897517
_cell_angle_alpha 54.2080308465
_cell_angle_beta 54.2080384179
_cell_angle_gamma 54.2080308465
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural As
_chemical_formula_sum As2
_cell_volume 45.1642741353
_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
As As1 1 0.226969 0.226969 0.226969 0 . 1
As As2 1 0.773031 0.773031 0.773031 0 . 1
|
As2
1.0
1.911550 -1.103634 3.568067
0.000000 2.207268 3.568067
-1.911550 -1.103634 3.568067
As
2
direct
0.226969 0.226969 0.226969 As
0.773031 0.773031 0.773031 As
| 3.750441
| 21.564532
| 28.287546
| 35.010559
| 32.537846
| 42.833065
| 53.128284
| 0.229369
|
[[ 0.01199751 -0.00418275 -0.00624771 0.01130336 0. 0. ]
[-0.00418275 0.01214397 -0.00637439 -0.01148486 0. 0. ]
[-0.00624771 -0.00637439 0.04020167 0.00015188 0. 0. ]
[ 0.01130336 -0.01148486 0.00015188 0.04733759 0. 0. ]
[ 0. 0. 0. 0. 0.04363469 0.02027368]
[ 0. 0. 0. 0. 0.02027368 0.03269261]]
|
[[ 1.31420650e+02 3.82229259e+01 2.65684707e+01 -2.21926260e+01
0.00000000e+00 0.00000000e+00]
[ 3.82229259e+01 1.30755995e+02 2.65878759e+01 2.25112540e+01
0.00000000e+00 0.00000000e+00]
[ 2.65684707e+01 2.65878759e+01 3.32193619e+01 -5.33807449e-06
0.00000000e+00 0.00000000e+00]
[-2.21926260e+01 2.25112540e+01 -5.33807449e-06 3.18856521e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.21933016e+01 -1.99640441e+01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-1.99640441e+01 4.29682647e+01]]
|
[[131.42065007 38.22293007 26.56846656 22.19262491 0.
0. ]
[ 38.22293007 130.75598709 26.58788008 -22.51125776 0.
0. ]
[ 26.56846656 26.58788008 33.21936194 0. 0.
0. ]
[ 22.19262491 -22.51125776 0. 31.88565629 0.
0. ]
[ 0. 0. 0. 0. 32.19329785
19.96404307]
[ 0. 0. 0. 0. 19.96404307
42.96826839]]
|
mp-11029
|
Y(Al2Cu)4
| 26
| 139
| 400.432356
|
Full Formula (Y2 Al16 Cu8)
Reduced Formula: Y(Al2Cu)4
abc : 8.814226 8.814226 5.154194
angles: 90.000000 90.000000 90.000000
Sites (26)
# SP a b c
--- ---- -------- -------- ----
0 Y 0 0 0
1 Y 0.5 0.5 0.5
2 Al 0 0.347695 0
3 Al 0.652305 0 0
4 Al 0.347695 0 0
5 Al 0 0.652305 0
6 Al 0 0.780886 0.5
7 Al 0.219114 0 0.5
8 Al 0.780886 0 0.5
9 Al 0 0.219114 0.5
10 Al 0.5 0.847695 0.5
11 Al 0.152305 0.5 0.5
12 Al 0.847695 0.5 0.5
13 Al 0.5 0.152305 0.5
14 Al 0.5 0.280886 0
15 Al 0.719114 0.5 0
16 Al 0.280886 0.5 0
17 Al 0.5 0.719114 0
18 Cu 0.75 0.25 0.25
19 Cu 0.25 0.25 0.75
20 Cu 0.25 0.25 0.25
21 Cu 0.75 0.25 0.75
22 Cu 0.25 0.75 0.75
23 Cu 0.75 0.75 0.25
24 Cu 0.75 0.75 0.75
25 Cu 0.25 0.75 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_Y(Al2Cu)4
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 8.81422598
_cell_length_b 8.81422598
_cell_length_c 5.15419447
_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 Y(Al2Cu)4
_chemical_formula_sum 'Y2 Al16 Cu8'
_cell_volume 400.432355882
_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 0.000000 0 . 1
Y Y2 1 0.500000 0.500000 0.500000 0 . 1
Al Al3 1 0.000000 0.347695 0.000000 0 . 1
Al Al4 1 0.652305 0.000000 0.000000 0 . 1
Al Al5 1 0.347695 0.000000 0.000000 0 . 1
Al Al6 1 0.000000 0.652305 0.000000 0 . 1
Al Al7 1 0.000000 0.780886 0.500000 0 . 1
Al Al8 1 0.219114 0.000000 0.500000 0 . 1
Al Al9 1 0.780886 0.000000 0.500000 0 . 1
Al Al10 1 0.000000 0.219114 0.500000 0 . 1
Al Al11 1 0.500000 0.847695 0.500000 0 . 1
Al Al12 1 0.152305 0.500000 0.500000 0 . 1
Al Al13 1 0.847695 0.500000 0.500000 0 . 1
Al Al14 1 0.500000 0.152305 0.500000 0 . 1
Al Al15 1 0.500000 0.280886 0.000000 0 . 1
Al Al16 1 0.719114 0.500000 0.000000 0 . 1
Al Al17 1 0.280886 0.500000 0.000000 0 . 1
Al Al18 1 0.500000 0.719114 0.000000 0 . 1
Cu Cu19 1 0.750000 0.250000 0.250000 0 . 1
Cu Cu20 1 0.250000 0.250000 0.750000 0 . 1
Cu Cu21 1 0.250000 0.250000 0.250000 0 . 1
Cu Cu22 1 0.750000 0.250000 0.750000 0 . 1
Cu Cu23 1 0.250000 0.750000 0.750000 0 . 1
Cu Cu24 1 0.750000 0.750000 0.250000 0 . 1
Cu Cu25 1 0.750000 0.750000 0.750000 0 . 1
Cu Cu26 1 0.250000 0.750000 0.250000 0 . 1
|
Y2 Al16 Cu8
1.0
8.814226 0.000000 0.000000
0.000000 8.814226 0.000000
0.000000 0.000000 5.154194
Y Al Cu
2 16 8
direct
0.000000 0.000000 0.000000 Y
0.500000 0.500000 0.500000 Y
0.000000 0.347695 0.000000 Al
0.652305 0.000000 0.000000 Al
0.347695 0.000000 0.000000 Al
0.000000 0.652305 0.000000 Al
0.000000 0.780886 0.500000 Al
0.219114 0.000000 0.500000 Al
0.780886 0.000000 0.500000 Al
0.000000 0.219114 0.500000 Al
0.500000 0.847695 0.500000 Al
0.152305 0.500000 0.500000 Al
0.847695 0.500000 0.500000 Al
0.500000 0.152305 0.500000 Al
0.500000 0.280886 0.000000 Al
0.719114 0.500000 0.000000 Al
0.280886 0.500000 0.000000 Al
0.500000 0.719114 0.000000 Al
0.750000 0.250000 0.250000 Cu
0.250000 0.250000 0.750000 Cu
0.250000 0.250000 0.250000 Cu
0.750000 0.250000 0.750000 Cu
0.250000 0.750000 0.750000 Cu
0.750000 0.750000 0.250000 Cu
0.750000 0.750000 0.750000 Cu
0.250000 0.750000 0.250000 Cu
| 0.035796
| 59.949392
| 60.163265
| 60.377139
| 100.791953
| 100.798019
| 100.804085
| 0.251088
|
[[ 0.00660928 -0.0018546 -0.00148705 0. 0. 0. ]
[-0.0018546 0.00660944 -0.00148702 0. 0. 0. ]
[-0.00148705 -0.00148702 0.00636005 0. 0. 0. ]
[ 0. 0. 0. 0.01811739 0. 0. ]
[ 0. 0. 0. 0. 0.01811748 0. ]
[ 0. 0. 0. 0. 0. 0.01462555]]
|
[[182.2475591 64.09704549 57.59785625 0. 0.
0. ]
[ 64.09704549 182.24256575 57.5960336 0. 0.
0. ]
[ 57.59785625 57.5960336 184.16476946 0. 0.
0. ]
[ 0. 0. 0. 55.19557469 0.
0. ]
[ 0. 0. 0. 0. 55.19532035
0. ]
[ 0. 0. 0. 0. 0.
68.3734807 ]]
|
[[182.2475591 64.09704549 57.59785625 0. 0.
0. ]
[ 64.09704549 182.24256575 57.5960336 0. 0.
0. ]
[ 57.59785625 57.5960336 184.16476946 0. 0.
0. ]
[ 0. 0. 0. 55.19557469 0.
0. ]
[ 0. 0. 0. 0. 55.19532035
0. ]
[ 0. 0. 0. 0. 0.
68.3734807 ]]
|
mp-1105
|
BaO2
| 6
| 139
| 104.129566
|
Full Formula (Ba2 O4)
Reduced Formula: BaO2
abc : 3.863367 3.863367 6.976573
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Ba 0 0 0
1 Ba 0.5 0.5 0.5
2 O 0.5 0.5 0.892352
3 O 0.5 0.5 0.107648
4 O 0 0 0.392352
5 O 0 0 0.607648
|
#\#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_BaO2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.86336689
_cell_length_b 3.86336689
_cell_length_c 6.97657312
_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 BaO2
_chemical_formula_sum 'Ba2 O4'
_cell_volume 104.12956576
_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
Ba Ba1 1 0.000000 0.000000 0.000000 0 . 1
Ba Ba2 1 0.500000 0.500000 0.500000 0 . 1
O O3 1 0.500000 0.500000 0.892352 0 . 1
O O4 1 0.500000 0.500000 0.107648 0 . 1
O O5 1 0.000000 0.000000 0.392352 0 . 1
O O6 1 0.000000 0.000000 0.607648 0 . 1
|
Ba2 O4
1.0
3.863367 0.000000 0.000000
0.000000 3.863367 0.000000
0.000000 0.000000 6.976573
Ba O
2 4
direct
0.000000 0.000000 0.000000 Ba
0.500000 0.500000 0.500000 Ba
0.500000 0.500000 0.892352 O
0.500000 0.500000 0.107648 O
0.000000 0.000000 0.392352 O
0.000000 0.000000 0.607648 O
| 0.325
| 34.07
| 35.114
| 36.159
| 66.322
| 66.933
| 67.544
| 0.277
|
[[ 1.00001470e-02 -3.87409540e-03 -1.81267054e-03 -1.35050158e-05
7.26013098e-07 0.00000000e+00]
[-3.87409540e-03 1.00001504e-02 -1.81266860e-03 -1.76725680e-05
4.67752544e-07 0.00000000e+00]
[-1.81267054e-03 -1.81266860e-03 1.00765569e-02 -1.73132528e-05
-3.03483826e-06 0.00000000e+00]
[-1.35050158e-05 -1.76725680e-05 -1.73132528e-05 3.75475618e-02
4.90501154e-09 0.00000000e+00]
[ 7.26013098e-07 4.67752544e-07 -3.03483826e-06 4.90501154e-09
3.72286968e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.18808805e-02]]
|
[[ 1.27381e+02 5.53050e+01 3.28635e+01 8.70000e-02 -5.00000e-04
0.00000e+00]
[ 5.53050e+01 1.27381e+02 3.28635e+01 9.50000e-02 0.00000e+00
0.00000e+00]
[ 3.28635e+01 3.28635e+01 1.11064e+02 7.85000e-02 8.00000e-03
0.00000e+00]
[ 8.70000e-02 9.50000e-02 7.85000e-02 2.66330e+01 0.00000e+00
0.00000e+00]
[-5.00000e-04 0.00000e+00 8.00000e-03 0.00000e+00 2.68610e+01
0.00000e+00]
[ 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
4.57020e+01]]
|
[[ 1.27381e+02 5.53050e+01 3.28635e+01 8.70000e-02 -5.00000e-04
0.00000e+00]
[ 5.53050e+01 1.27381e+02 3.28635e+01 9.50000e-02 0.00000e+00
0.00000e+00]
[ 3.28635e+01 3.28635e+01 1.11064e+02 7.85000e-02 8.00000e-03
0.00000e+00]
[ 8.70000e-02 9.50000e-02 7.85000e-02 2.66330e+01 0.00000e+00
0.00000e+00]
[-5.00000e-04 0.00000e+00 8.00000e-03 0.00000e+00 2.68610e+01
0.00000e+00]
[ 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
4.57020e+01]]
|
mp-1111
|
Mn5Si3
| 16
| 193
| 197.627794
|
Full Formula (Mn10 Si6)
Reduced Formula: Mn5Si3
abc : 6.899749 6.899749 4.793479
angles: 90.000000 90.000000 119.999996
Sites (16)
# SP a b c
--- ---- -------- -------- ----
0 Mn 0 0.755016 0.75
1 Mn 0 0.244984 0.25
2 Mn 0.755016 0.755016 0.25
3 Mn 0.755016 0 0.75
4 Mn 0.244984 0.244984 0.75
5 Mn 0.244984 0 0.25
6 Mn 0.333333 0.666667 0.5
7 Mn 0.666667 0.333333 0
8 Mn 0.666667 0.333333 0.5
9 Mn 0.333333 0.666667 0
10 Si 0.397687 0 0.75
11 Si 0.397687 0.397687 0.25
12 Si 0 0.602313 0.25
13 Si 0 0.397687 0.75
14 Si 0.602313 0.602313 0.75
15 Si 0.602313 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_Mn5Si3
_symmetry_space_group_name_H-M 'P6_3/mcm'
_cell_length_a 6.89974935
_cell_length_b 6.8997484432
_cell_length_c 4.79347865
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999994711
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 193
_chemical_formula_structural Mn5Si3
_chemical_formula_sum 'Mn10 Si6'
_cell_volume 197.62779432
_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 0.755016 0.750000 0 . 1
Mn Mn2 1 0.000000 0.244984 0.250000 0 . 1
Mn Mn3 1 0.755016 0.755016 0.250000 0 . 1
Mn Mn4 1 0.755016 0.000000 0.750000 0 . 1
Mn Mn5 1 0.244984 0.244984 0.750000 0 . 1
Mn Mn6 1 0.244984 0.000000 0.250000 0 . 1
Mn Mn7 1 0.333333 0.666667 0.500000 0 . 1
Mn Mn8 1 0.666667 0.333333 0.000000 0 . 1
Mn Mn9 1 0.666667 0.333333 0.500000 0 . 1
Mn Mn10 1 0.333333 0.666667 0.000000 0 . 1
Si Si11 1 0.397687 0.000000 0.750000 0 . 1
Si Si12 1 0.397687 0.397687 0.250000 0 . 1
Si Si13 1 0.000000 0.602313 0.250000 0 . 1
Si Si14 1 0.000000 0.397687 0.750000 0 . 1
Si Si15 1 0.602313 0.602313 0.750000 0 . 1
Si Si16 1 0.602313 0.000000 0.250000 0 . 1
|
Mn10 Si6
1.0
6.899749 0.000000 0.000000
-3.449874 5.975358 0.000000
0.000000 0.000000 4.793479
Mn Si
10 6
direct
0.000000 0.755016 0.750000 Mn
0.000000 0.244984 0.250000 Mn
0.755016 0.755016 0.250000 Mn
0.755016 0.000000 0.750000 Mn
0.244984 0.244984 0.750000 Mn
0.244984 0.000000 0.250000 Mn
0.333333 0.666667 0.500000 Mn
0.666667 0.333333 0.000000 Mn
0.666667 0.333333 0.500000 Mn
0.333333 0.666667 0.000000 Mn
0.397687 0.000000 0.750000 Si
0.397687 0.397687 0.250000 Si
0.000000 0.602313 0.250000 Si
0.000000 0.397687 0.750000 Si
0.602313 0.602313 0.750000 Si
0.602313 0.000000 0.250000 Si
| 4.36693
| 32.213827
| 46.258308
| 60.302789
| 147.531892
| 148.060236
| 148.58858
| 0.35852
|
[[ 1.54950146e-02 -1.29070912e-02 -3.58342444e-04 7.90681567e-06
0.00000000e+00 8.62978627e-07]
[-1.29070912e-02 1.52353762e-02 -3.70320746e-04 -1.69383790e-06
0.00000000e+00 8.91825388e-07]
[-3.58342444e-04 -3.70320746e-04 3.31931339e-03 1.52600578e-06
0.00000000e+00 -7.99374052e-06]
[ 7.90681567e-06 -1.69383790e-06 1.52600578e-06 1.61396906e-02
0.00000000e+00 -3.67500527e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.61579301e-02 0.00000000e+00]
[ 8.62978627e-07 8.91825388e-07 -7.99374052e-06 -3.67500527e-09
0.00000000e+00 5.93346200e-02]]
|
[[ 2.26042394e+02 1.92613842e+02 4.58919097e+01 -9.48624283e-02
0.00000000e+00 0.00000000e+00]
[ 1.92613842e+02 2.29944101e+02 4.64478287e+01 -7.46206233e-02
0.00000000e+00 0.00000000e+00]
[ 4.58919097e+01 4.64478287e+01 3.11403561e+02 -4.70509183e-02
0.00000000e+00 4.05876367e-02]
[-9.48624283e-02 -7.46206233e-02 -4.70509183e-02 6.19590997e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.18891152e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 4.05876367e-02 0.00000000e+00
0.00000000e+00 1.68535726e+01]]
|
[[ 2.26042394e+02 1.92613842e+02 4.58919097e+01 -9.48624283e-02
0.00000000e+00 0.00000000e+00]
[ 1.92613842e+02 2.29944101e+02 4.64478287e+01 -7.46206233e-02
0.00000000e+00 0.00000000e+00]
[ 4.58919097e+01 4.64478287e+01 3.11403561e+02 -4.70509183e-02
0.00000000e+00 4.05876367e-02]
[-9.48624283e-02 -7.46206233e-02 -4.70509183e-02 6.19590997e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.18891152e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 4.05876367e-02 0.00000000e+00
0.00000000e+00 1.68535726e+01]]
|
mp-11176
|
Ca3(SiIr)4
| 22
| 217
| 418.161477
|
Full Formula (Ca6 Si8 Ir8)
Reduced Formula: Ca3(SiIr)4
abc : 7.477929 7.477929 7.477929
angles: 90.000000 90.000000 90.000000
Sites (22)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0 0.5
1 Ca 0.5 0 0
2 Ca 0 0.5 0
3 Ca 0.5 0.5 0
4 Ca 0 0.5 0.5
5 Ca 0.5 0 0.5
6 Si 0.182797 0.182797 0.817203
7 Si 0.817203 0.817203 0.817203
8 Si 0.817203 0.182797 0.182797
9 Si 0.182797 0.817203 0.182797
10 Si 0.682797 0.682797 0.317203
11 Si 0.317203 0.317203 0.317203
12 Si 0.317203 0.682797 0.682797
13 Si 0.682797 0.317203 0.682797
14 Ir 0.860323 0.860323 0.139677
15 Ir 0.139677 0.860323 0.860323
16 Ir 0.139677 0.139677 0.139677
17 Ir 0.860323 0.139677 0.860323
18 Ir 0.360323 0.360323 0.639677
19 Ir 0.639677 0.360323 0.360323
20 Ir 0.639677 0.639677 0.639677
21 Ir 0.360323 0.639677 0.360323
|
#\#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_Ca3(SiIr)4
_symmetry_space_group_name_H-M I-43m
_cell_length_a 7.47792905
_cell_length_b 7.47792905
_cell_length_c 7.47792905
_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 217
_chemical_formula_structural Ca3(SiIr)4
_chemical_formula_sum 'Ca6 Si8 Ir8'
_cell_volume 418.16147679
_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 0.000000 0.000000 0.500000 0 . 1
Ca Ca2 1 0.500000 0.000000 0.000000 0 . 1
Ca Ca3 1 0.000000 0.500000 0.000000 0 . 1
Ca Ca4 1 0.500000 0.500000 0.000000 0 . 1
Ca Ca5 1 0.000000 0.500000 0.500000 0 . 1
Ca Ca6 1 0.500000 0.000000 0.500000 0 . 1
Si Si7 1 0.182797 0.182797 0.817203 0 . 1
Si Si8 1 0.817203 0.817203 0.817203 0 . 1
Si Si9 1 0.817203 0.182797 0.182797 0 . 1
Si Si10 1 0.182797 0.817203 0.182797 0 . 1
Si Si11 1 0.682797 0.682797 0.317203 0 . 1
Si Si12 1 0.317203 0.317203 0.317203 0 . 1
Si Si13 1 0.317203 0.682797 0.682797 0 . 1
Si Si14 1 0.682797 0.317203 0.682797 0 . 1
Ir Ir15 1 0.860323 0.860323 0.139677 0 . 1
Ir Ir16 1 0.139677 0.860323 0.860323 0 . 1
Ir Ir17 1 0.139677 0.139677 0.139677 0 . 1
Ir Ir18 1 0.860323 0.139677 0.860323 0 . 1
Ir Ir19 1 0.360323 0.360323 0.639677 0 . 1
Ir Ir20 1 0.639677 0.360323 0.360323 0 . 1
Ir Ir21 1 0.639677 0.639677 0.639677 0 . 1
Ir Ir22 1 0.360323 0.639677 0.360323 0 . 1
|
Ca6 Si8 Ir8
1.0
7.477929 0.000000 0.000000
0.000000 7.477929 0.000000
0.000000 0.000000 7.477929
Ca Si Ir
6 8 8
direct
0.000000 0.000000 0.500000 Ca
0.500000 0.000000 0.000000 Ca
0.000000 0.500000 0.000000 Ca
0.500000 0.500000 0.000000 Ca
0.000000 0.500000 0.500000 Ca
0.500000 0.000000 0.500000 Ca
0.182797 0.182797 0.817203 Si
0.817203 0.817203 0.817203 Si
0.817203 0.182797 0.182797 Si
0.182797 0.817203 0.182797 Si
0.682797 0.682797 0.317203 Si
0.317203 0.317203 0.317203 Si
0.317203 0.682797 0.682797 Si
0.682797 0.317203 0.682797 Si
0.860323 0.860323 0.139677 Ir
0.139677 0.860323 0.860323 Ir
0.139677 0.139677 0.139677 Ir
0.860323 0.139677 0.860323 Ir
0.360323 0.360323 0.639677 Ir
0.639677 0.360323 0.360323 Ir
0.639677 0.639677 0.639677 Ir
0.360323 0.639677 0.360323 Ir
| 0.030931
| 51.29919
| 51.457864
| 51.616538
| 131.563643
| 131.563643
| 131.563643
| 0.326993
|
[[ 0.00672832 -0.00209735 -0.00209732 0. 0. 0. ]
[-0.00209735 0.00672825 -0.0020973 0. 0. 0. ]
[-0.00209732 -0.0020973 0.00672825 0. 0. 0. ]
[ 0. 0. 0. 0.02072175 0. 0. ]
[ 0. 0. 0. 0. 0.02072164 0. ]
[ 0. 0. 0. 0. 0. 0.02072165]]
|
[[207.10027713 93.79503447 93.79433138 0. 0.
0. ]
[ 93.79503447 207.10238646 93.79477977 0. 0.
0. ]
[ 93.79433138 93.79477977 207.10183313 0. 0.
0. ]
[ 0. 0. 0. 48.25846644 0.
0. ]
[ 0. 0. 0. 0. 48.25873832
0. ]
[ 0. 0. 0. 0. 0.
48.25870378]]
|
[[207.10027713 93.79503447 93.79433138 0. 0.
0. ]
[ 93.79503447 207.10238646 93.79477977 0. 0.
0. ]
[ 93.79433138 93.79477977 207.10183313 0. 0.
0. ]
[ 0. 0. 0. 48.25846644 0.
0. ]
[ 0. 0. 0. 0. 48.25873832
0. ]
[ 0. 0. 0. 0. 0.
48.25870378]]
|
mp-11190
|
VSi2
| 9
| 181
| 115.024981
|
Full Formula (V3 Si6)
Reduced Formula: VSi2
abc : 4.567588 4.567588 6.366309
angles: 90.000000 90.000000 120.000002
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 V 0 0.5 0.333333
1 V 0.5 0.5 0.666667
2 V 0.5 0 0
3 Si 0.837389 0.674778 0
4 Si 0.162611 0.837389 0.666667
5 Si 0.674778 0.837389 0.333333
6 Si 0.162611 0.325222 0
7 Si 0.837389 0.162611 0.666667
8 Si 0.325222 0.162611 0.333333
|
#\#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_VSi2
_symmetry_space_group_name_H-M 'P6_422'
_cell_length_a 4.56758789
_cell_length_b 4.56758807103
_cell_length_c 6.36630913
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000005859
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 181
_chemical_formula_structural VSi2
_chemical_formula_sum 'V3 Si6'
_cell_volume 115.024981442
_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
V V1 1 0.000000 0.500000 0.333333 0 . 1
V V2 1 0.500000 0.500000 0.666667 0 . 1
V V3 1 0.500000 0.000000 0.000000 0 . 1
Si Si4 1 0.837389 0.674778 0.000000 0 . 1
Si Si5 1 0.162611 0.837389 0.666667 0 . 1
Si Si6 1 0.674778 0.837389 0.333333 0 . 1
Si Si7 1 0.162611 0.325222 0.000000 0 . 1
Si Si8 1 0.837389 0.162611 0.666667 0 . 1
Si Si9 1 0.325222 0.162611 0.333333 0 . 1
|
V3 Si6
1.0
4.567588 0.000000 0.000000
-2.283794 3.955647 0.000000
0.000000 0.000000 6.366309
V Si
3 6
direct
0.000000 0.500000 0.333333 V
0.500000 0.500000 0.666667 V
0.500000 0.000000 0.000000 V
0.837389 0.674778 0.000000 Si
0.162611 0.837389 0.666667 Si
0.674778 0.837389 0.333333 Si
0.162611 0.325222 0.000000 Si
0.837389 0.162611 0.666667 Si
0.325222 0.162611 0.333333 Si
| 0.048129
| 146.340087
| 146.918127
| 147.496167
| 173.821645
| 174.57165
| 175.321656
| 0.171389
|
[[ 2.88515834e-03 -3.56246069e-04 -4.50066236e-04 0.00000000e+00
0.00000000e+00 -2.80540379e-07]
[-3.56246069e-04 2.87570889e-03 -4.44051713e-04 0.00000000e+00
0.00000000e+00 3.19274493e-07]
[-4.50066236e-04 -4.44051713e-04 2.49288426e-03 0.00000000e+00
0.00000000e+00 1.10742023e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.45284522e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.48499994e-03 0.00000000e+00]
[-2.80540379e-07 3.19274493e-07 1.10742023e-06 0.00000000e+00
0.00000000e+00 6.55698879e-03]]
|
[[ 3.65523802e+02 5.70405362e+01 7.61522999e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.70405362e+01 3.66476920e+02 7.55778189e+01 0.00000000e+00
0.00000000e+00 -2.81685650e-02]
[ 7.61522999e+01 7.55778189e+01 4.28352868e+02 0.00000000e+00
0.00000000e+00 -7.27670767e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.34176945e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.33600535e+02 0.00000000e+00]
[ 0.00000000e+00 -2.81685650e-02 -7.27670767e-02 0.00000000e+00
0.00000000e+00 1.52509044e+02]]
|
[[ 3.65523802e+02 5.70405362e+01 7.61522999e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.70405362e+01 3.66476920e+02 7.55778189e+01 0.00000000e+00
0.00000000e+00 -2.81685650e-02]
[ 7.61522999e+01 7.55778189e+01 4.28352868e+02 0.00000000e+00
0.00000000e+00 -7.27670767e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.34176945e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.33600535e+02 0.00000000e+00]
[ 0.00000000e+00 -2.81685650e-02 -7.27670767e-02 0.00000000e+00
0.00000000e+00 1.52509044e+02]]
|
mp-11191
|
CrSi2
| 9
| 181
| 107.074332
|
Full Formula (Cr3 Si6)
Reduced Formula: CrSi2
abc : 4.407221 4.407221 6.365391
angles: 90.000000 90.000000 119.999990
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Cr 0 0.5 0.333333
1 Cr 0.5 0.5 0.666667
2 Cr 0.5 0 0
3 Si 0.833837 0.667674 0
4 Si 0.166163 0.833837 0.666667
5 Si 0.667674 0.833837 0.333333
6 Si 0.166163 0.332326 0
7 Si 0.833837 0.166163 0.666667
8 Si 0.332326 0.166163 0.333333
|
#\#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_CrSi2
_symmetry_space_group_name_H-M 'P6_422'
_cell_length_a 4.407221
_cell_length_b 4.40722091793
_cell_length_c 6.36539066
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999311
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 181
_chemical_formula_structural CrSi2
_chemical_formula_sum 'Cr3 Si6'
_cell_volume 107.074332033
_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
Cr Cr1 1 0.000000 0.500000 0.333333 0 . 1
Cr Cr2 1 0.500000 0.500000 0.666667 0 . 1
Cr Cr3 1 0.500000 0.000000 0.000000 0 . 1
Si Si4 1 0.833837 0.667674 0.000000 0 . 1
Si Si5 1 0.166163 0.833837 0.666667 0 . 1
Si Si6 1 0.667674 0.833837 0.333333 0 . 1
Si Si7 1 0.166163 0.332326 0.000000 0 . 1
Si Si8 1 0.833837 0.166163 0.666667 0 . 1
Si Si9 1 0.332326 0.166163 0.333333 0 . 1
|
Cr3 Si6
1.0
4.407221 0.000000 0.000000
-2.203610 3.816766 0.000000
0.000000 0.000000 6.365391
Cr Si
3 6
direct
0.000000 0.500000 0.333333 Cr
0.500000 0.500000 0.666667 Cr
0.500000 0.000000 0.000000 Cr
0.833837 0.667674 0.000000 Si
0.166163 0.833837 0.666667 Si
0.667674 0.833837 0.333333 Si
0.166163 0.332326 0.000000 Si
0.833837 0.166163 0.666667 Si
0.332326 0.166163 0.333333 Si
| 0.022562
| 155.971743
| 156.2916
| 156.611457
| 195.227861
| 195.428406
| 195.628951
| 0.184292
|
[[ 0.00268515 -0.00028545 -0.00061068 0. 0. 0. ]
[-0.00028545 0.00268097 -0.00061401 0. 0. 0. ]
[-0.00061068 -0.00061401 0.00277637 0. 0. 0. ]
[ 0. 0. 0. 0.00660685 0. 0. ]
[ 0. 0. 0. 0. 0.00659925 0. ]
[ 0. 0. 0. 0. 0. 0.00598082]]
|
[[403.00602943 66.58314821 103.36858196 0. 0.
0. ]
[ 66.58314821 403.90017496 103.96958392 0. 0.
0. ]
[103.36858196 103.96958392 405.91172834 0. 0.
0. ]
[ 0. 0. 0. 151.35803446 0.
0. ]
[ 0. 0. 0. 0. 151.53245143
0. ]
[ 0. 0. 0. 0. 0.
167.20125754]]
|
[[403.00602943 66.58314821 103.36858196 0. 0.
0. ]
[ 66.58314821 403.90017496 103.96958392 0. 0.
0. ]
[103.36858196 103.96958392 405.91172834 0. 0.
0. ]
[ 0. 0. 0. 151.35803446 0.
0. ]
[ 0. 0. 0. 0. 151.53245143
0. ]
[ 0. 0. 0. 0. 0.
167.20125754]]
|
mp-112
|
Y
| 2
| 194
| 65.840919
|
Full Formula (Y2)
Reduced Formula: Y
abc : 3.660874 3.660875 5.672775
angles: 90.000000 90.000000 120.000005
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Y 0.333333 0.666667 0.25
1 Y 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_Y
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.66087449
_cell_length_b 3.66087501235
_cell_length_c 5.67277461
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000004406
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Y
_chemical_formula_sum Y2
_cell_volume 65.8409187428
_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 0.333333 0.666667 0.250000 0 . 1
Y Y2 1 0.666667 0.333333 0.750000 0 . 1
|
Y2
1.0
3.660874 0.000000 0.000000
-1.830438 3.170411 0.000000
0.000000 0.000000 5.672775
Y
2
direct
0.333333 0.666667 0.250000 Y
0.666667 0.333333 0.750000 Y
| 0.022764
| 26.136032
| 26.195509
| 26.254986
| 41.346266
| 41.346428
| 41.34659
| 0.238454
|
[[ 0.01517856 -0.0042445 -0.00289005 0. 0. 0. ]
[-0.0042445 0.01514921 -0.00287042 0. 0. 0. ]
[-0.00289005 -0.00287042 0.01386815 0. 0. 0. ]
[ 0. 0. 0. 0.03995745 0. 0. ]
[ 0. 0. 0. 0. 0.04011846 0. ]
[ 0. 0. 0. 0. 0. 0.03896299]]
|
[[77.13035423 25.6623454 21.38513874 0. 0. 0. ]
[25.6623454 77.24267857 21.33554343 0. 0. 0. ]
[21.38513874 21.33554343 80.980226 0. 0. 0. ]
[ 0. 0. 0. 25.02662394 0. 0. ]
[ 0. 0. 0. 0. 24.92618053 0. ]
[ 0. 0. 0. 0. 0. 25.66538136]]
|
[[77.13035423 25.6623454 21.38513874 0. 0. 0. ]
[25.6623454 77.24267857 21.33554343 0. 0. 0. ]
[21.38513874 21.33554343 80.980226 0. 0. 0. ]
[ 0. 0. 0. 25.02662394 0. 0. ]
[ 0. 0. 0. 0. 24.92618053 0. ]
[ 0. 0. 0. 0. 0. 25.66538136]]
|
mp-1120
|
Mo3Ir
| 8
| 223
| 125.290754
|
Full Formula (Mo6 Ir2)
Reduced Formula: Mo3Ir
abc : 5.003874 5.003874 5.003874
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Mo 0.5 0.25 0
1 Mo 0.5 0.75 0
2 Mo 0.25 0 0.5
3 Mo 0.75 0 0.5
4 Mo 0 0.5 0.25
5 Mo 0 0.5 0.75
6 Ir 0.5 0.5 0.5
7 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_Mo3Ir
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.00387372
_cell_length_b 5.00387372
_cell_length_c 5.00387372
_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 Mo3Ir
_chemical_formula_sum 'Mo6 Ir2'
_cell_volume 125.290754144
_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 0.500000 0.250000 0.000000 0 . 1
Mo Mo2 1 0.500000 0.750000 0.000000 0 . 1
Mo Mo3 1 0.250000 0.000000 0.500000 0 . 1
Mo Mo4 1 0.750000 0.000000 0.500000 0 . 1
Mo Mo5 1 0.000000 0.500000 0.250000 0 . 1
Mo Mo6 1 0.000000 0.500000 0.750000 0 . 1
Ir Ir7 1 0.500000 0.500000 0.500000 0 . 1
Ir Ir8 1 0.000000 0.000000 0.000000 0 . 1
|
Mo6 Ir2
1.0
5.003874 0.000000 0.000000
0.000000 5.003874 0.000000
0.000000 0.000000 5.003874
Mo Ir
6 2
direct
0.500000 0.250000 0.000000 Mo
0.500000 0.750000 0.000000 Mo
0.250000 0.000000 0.500000 Mo
0.750000 0.000000 0.500000 Mo
0.000000 0.500000 0.250000 Mo
0.000000 0.500000 0.750000 Mo
0.500000 0.500000 0.500000 Ir
0.000000 0.000000 0.000000 Ir
| 0.664419
| 101.65321
| 108.407244
| 115.161277
| 288.168361
| 288.168361
| 288.168361
| 0.332862
|
[[ 0.00238205 -0.00061265 -0.00061266 0. 0. 0. ]
[-0.00061265 0.00238204 -0.00061266 0. 0. 0. ]
[-0.00061266 -0.00061266 0.00238204 0. 0. 0. ]
[ 0. 0. 0. 0.01240242 0. 0. ]
[ 0. 0. 0. 0. 0.01240278 0. ]
[ 0. 0. 0. 0. 0. 0.01240283]]
|
[[510.78247874 176.86010531 176.86043968 0. 0.
0. ]
[176.86010531 510.78416744 176.86139608 0. 0.
0. ]
[176.86043968 176.86139608 510.78471634 0. 0.
0. ]
[ 0. 0. 0. 80.62939657 0.
0. ]
[ 0. 0. 0. 0. 80.62707887
0. ]
[ 0. 0. 0. 0. 0.
80.62677066]]
|
[[510.78247874 176.86010531 176.86043968 0. 0.
0. ]
[176.86010531 510.78416744 176.86139608 0. 0.
0. ]
[176.86043968 176.86139608 510.78471634 0. 0.
0. ]
[ 0. 0. 0. 80.62939657 0.
0. ]
[ 0. 0. 0. 0. 80.62707887
0. ]
[ 0. 0. 0. 0. 0.
80.62677066]]
|
mp-11201
|
Sc6FeSb2
| 9
| 189
| 198.513257
|
Full Formula (Sc6 Fe1 Sb2)
Reduced Formula: Sc6FeSb2
abc : 7.659688 7.659687 3.906940
angles: 90.000000 90.000000 119.999995
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Sc 0.610771 0 0.5
1 Sc 0.389229 0.389229 0.5
2 Sc 0 0.610771 0.5
3 Sc 0.232174 0 0
4 Sc 0.767826 0.767826 0
5 Sc 0 0.232174 0
6 Fe 0 0 0.5
7 Sb 0.333333 0.666667 0
8 Sb 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_Sc6FeSb2
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.65968781
_cell_length_b 7.65968746852
_cell_length_c 3.90694009
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997199
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural Sc6FeSb2
_chemical_formula_sum 'Sc6 Fe1 Sb2'
_cell_volume 198.513256932
_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 0.610771 0.000000 0.500000 0 . 1
Sc Sc2 1 0.389229 0.389229 0.500000 0 . 1
Sc Sc3 1 0.000000 0.610771 0.500000 0 . 1
Sc Sc4 1 0.232174 0.000000 0.000000 0 . 1
Sc Sc5 1 0.767826 0.767826 0.000000 0 . 1
Sc Sc6 1 0.000000 0.232174 0.000000 0 . 1
Fe Fe7 1 0.000000 0.000000 0.500000 0 . 1
Sb Sb8 1 0.333333 0.666667 0.000000 0 . 1
Sb Sb9 1 0.666667 0.333333 0.000000 0 . 1
|
Sc6 Fe1 Sb2
1.0
7.659688 0.000000 0.000000
-3.829843 6.633484 0.000000
0.000000 0.000000 3.906940
Sc Fe Sb
6 1 2
direct
0.610771 0.000000 0.500000 Sc
0.389229 0.389229 0.500000 Sc
0.000000 0.610771 0.500000 Sc
0.232174 0.000000 0.000000 Sc
0.767826 0.767826 0.000000 Sc
0.000000 0.232174 0.000000 Sc
0.000000 0.000000 0.500000 Fe
0.333333 0.666667 0.000000 Sb
0.666667 0.333333 0.000000 Sb
| 0.189131
| 44.55297
| 45.357132
| 46.161295
| 71.698607
| 72.008178
| 72.317748
| 0.239707
|
[[ 0.00939875 -0.00200494 -0.00324902 0. 0. 0. ]
[-0.00200494 0.00932106 -0.00325208 0. 0. 0. ]
[-0.00324902 -0.00325208 0.01223955 0. 0. 0. ]
[ 0. 0. 0. 0.01815704 0. 0. ]
[ 0. 0. 0. 0. 0.01817203 0. ]
[ 0. 0. 0. 0. 0. 0.02327637]]
|
[[132.21357176 44.84068542 47.01075034 0. 0.
0. ]
[ 44.84068542 133.45348112 47.36204264 0. 0.
0. ]
[ 47.01075034 47.36204264 106.76572314 0. 0.
0. ]
[ 0. 0. 0. 55.07505513 0.
0. ]
[ 0. 0. 0. 0. 55.0296216
0. ]
[ 0. 0. 0. 0. 0.
42.96203258]]
|
[[132.21357176 44.84068542 47.01075034 0. 0.
0. ]
[ 44.84068542 133.45348112 47.36204264 0. 0.
0. ]
[ 47.01075034 47.36204264 106.76572314 0. 0.
0. ]
[ 0. 0. 0. 55.07505513 0.
0. ]
[ 0. 0. 0. 0. 55.0296216
0. ]
[ 0. 0. 0. 0. 0.
42.96203258]]
|
mp-11202
|
Y6FeSb2
| 9
| 189
| 245.729639
|
Full Formula (Y6 Fe1 Sb2)
Reduced Formula: Y6FeSb2
abc : 8.248089 8.248088 4.170809
angles: 90.000000 90.000000 119.999999
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Y 0.236252 1 0
1 Y 0 0.599933 0.5
2 Y 0.400067 0.400067 0.5
3 Y 0.763748 0.763748 0
4 Y 1 0.236252 0
5 Y 0.599933 0 0.5
6 Fe 0 0 0.5
7 Sb 0.333333 0.666667 0
8 Sb 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_Y6FeSb2
_symmetry_space_group_name_H-M P-62m
_cell_length_a 8.24808856
_cell_length_b 8.24808816657
_cell_length_c 4.17080889
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997567
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural Y6FeSb2
_chemical_formula_sum 'Y6 Fe1 Sb2'
_cell_volume 245.729639126
_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 0.236252 1.000000 0.000000 0 . 1
Y Y2 1 0.000000 0.599933 0.500000 0 . 1
Y Y3 1 0.400067 0.400067 0.500000 0 . 1
Y Y4 1 0.763748 0.763748 0.000000 0 . 1
Y Y5 1 1.000000 0.236252 0.000000 0 . 1
Y Y6 1 0.599933 0.000000 0.500000 0 . 1
Fe Fe7 1 0.000000 0.000000 0.500000 0 . 1
Sb Sb8 1 0.333333 0.666667 0.000000 0 . 1
Sb Sb9 1 0.666667 0.333333 0.000000 0 . 1
|
Y6 Fe1 Sb2
1.0
8.248089 0.000000 0.000000
-4.124044 7.143054 0.000000
0.000000 0.000000 4.170809
Y Fe Sb
6 1 2
direct
0.236252 1.000000 0.000000 Y
0.000000 0.599933 0.500000 Y
0.400067 0.400067 0.500000 Y
0.763748 0.763748 0.000000 Y
1.000000 0.236252 0.000000 Y
0.599933 0.000000 0.500000 Y
0.000000 0.000000 0.500000 Fe
0.333333 0.666667 0.000000 Sb
0.666667 0.333333 0.000000 Sb
| 0.25166
| 33.720935
| 34.535222
| 35.349509
| 58.599281
| 58.897598
| 59.195914
| 0.254754
|
[[ 1.25516474e-02 -3.29176118e-03 -4.33921729e-03 0.00000000e+00
0.00000000e+00 9.62064012e-06]
[-3.29176118e-03 1.26039278e-02 -4.34981859e-03 0.00000000e+00
0.00000000e+00 1.36754795e-05]
[-4.33921729e-03 -4.34981859e-03 1.58710746e-02 0.00000000e+00
0.00000000e+00 1.12793055e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.26295605e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.26340300e-02 0.00000000e+00]
[ 9.62064012e-06 1.36754795e-05 1.12793055e-05 0.00000000e+00
0.00000000e+00 3.23356558e-02]]
|
[[ 1.04104541e+02 4.08784764e+01 3.96663047e+01 0.00000000e+00
0.00000000e+00 -6.20984300e-02]
[ 4.08784764e+01 1.03680590e+02 3.95923497e+01 0.00000000e+00
0.00000000e+00 -6.98217817e-02]
[ 3.96663047e+01 3.95923497e+01 8.47038364e+01 0.00000000e+00
0.00000000e+00 -5.80925300e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.41899878e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.41812615e+01 0.00000000e+00]
[-6.20984300e-02 -6.98217817e-02 -5.80925300e-02 0.00000000e+00
0.00000000e+00 3.09256820e+01]]
|
[[ 1.04104541e+02 4.08784764e+01 3.96663047e+01 0.00000000e+00
0.00000000e+00 -6.20984300e-02]
[ 4.08784764e+01 1.03680590e+02 3.95923497e+01 0.00000000e+00
0.00000000e+00 -6.98217817e-02]
[ 3.96663047e+01 3.95923497e+01 8.47038364e+01 0.00000000e+00
0.00000000e+00 -5.80925300e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.41899878e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.41812615e+01 0.00000000e+00]
[-6.20984300e-02 -6.98217817e-02 -5.80925300e-02 0.00000000e+00
0.00000000e+00 3.09256820e+01]]
|
mp-11220
|
Sc2Al
| 6
| 194
| 128.235079
|
Full Formula (Sc4 Al2)
Reduced Formula: Sc2Al
abc : 4.899608 4.899608 6.168131
angles: 90.000000 90.000000 120.000000
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Sc 0 0 0
1 Sc 0 0 0.5
2 Sc 0.333333 0.666667 0.75
3 Sc 0.666667 0.333333 0.25
4 Al 0.333333 0.666667 0.25
5 Al 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_Sc2Al
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.89960765
_cell_length_b 4.89960810234
_cell_length_c 6.16813086
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.00000363
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Sc2Al
_chemical_formula_sum 'Sc4 Al2'
_cell_volume 128.235078778
_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 0.000000 0 . 1
Sc Sc2 1 0.000000 0.000000 0.500000 0 . 1
Sc Sc3 1 0.333333 0.666667 0.750000 0 . 1
Sc Sc4 1 0.666667 0.333333 0.250000 0 . 1
Al Al5 1 0.333333 0.666667 0.250000 0 . 1
Al Al6 1 0.666667 0.333333 0.750000 0 . 1
|
Sc4 Al2
1.0
4.899608 0.000000 0.000000
-2.449804 4.243185 0.000000
0.000000 0.000000 6.168131
Sc Al
4 2
direct
0.000000 0.000000 0.000000 Sc
0.000000 0.000000 0.500000 Sc
0.333333 0.666667 0.750000 Sc
0.666667 0.333333 0.250000 Sc
0.333333 0.666667 0.250000 Al
0.666667 0.333333 0.750000 Al
| 0.197345
| 43.632479
| 44.463771
| 45.295063
| 70.045723
| 70.284691
| 70.523658
| 0.238774
|
[[ 0.00964113 -0.00409589 -0.00110064 0. 0. 0. ]
[-0.00409589 0.00953403 -0.00110073 0. 0. 0. ]
[-0.00110064 -0.00110073 0.00769575 0. 0. 0. ]
[ 0. 0. 0. 0.02112908 0. 0. ]
[ 0. 0. 0. 0. 0.02115069 0. ]
[ 0. 0. 0. 0. 0. 0.02808955]]
|
[[132.37365027 60.04601641 27.52038185 0. 0.
0. ]
[ 60.04601641 133.8860835 27.73761524 0. 0.
0. ]
[ 27.52038185 27.73761524 137.84516543 0. 0.
0. ]
[ 0. 0. 0. 47.32814282 0.
0. ]
[ 0. 0. 0. 0. 47.27977811
0. ]
[ 0. 0. 0. 0. 0.
35.60043287]]
|
[[132.37365027 60.04601641 27.52038185 0. 0.
0. ]
[ 60.04601641 133.8860835 27.73761524 0. 0.
0. ]
[ 27.52038185 27.73761524 137.84516543 0. 0.
0. ]
[ 0. 0. 0. 47.32814282 0.
0. ]
[ 0. 0. 0. 0. 47.27977811
0. ]
[ 0. 0. 0. 0. 0.
35.60043287]]
|
mp-11227
|
Al12W
| 26
| 204
| 437.240506
|
Full Formula (Al24 W2)
Reduced Formula: Al12W
abc : 7.589971 7.589970 7.589972
angles: 89.999985 89.999985 89.999985
Sites (26)
# SP a b c
--- ---- --------- --------- ---------
0 Al 0 0.186692 0.308515
1 Al 0.813308 0.308515 0
2 Al 0.691485 0 0.186692
3 Al 0.813308 0.691485 0
4 Al 0.308515 -0 0.813308
5 Al 0.186692 0.691485 -0
6 Al 0.691485 -0 0.813308
7 Al 0.308515 1 0.186692
8 Al 0.186692 0.308515 0
9 Al 0 0.813308 0.308515
10 Al 0 0.186692 0.691485
11 Al 0 0.813308 0.691485
12 Al 0.5 0.686692 0.808515
13 Al 0.313308 0.808515 0.5
14 Al 0.191485 0.5 0.686692
15 Al 0.313308 0.191485 0.5
16 Al 0.808515 0.5 0.313308
17 Al 0.686692 0.191485 0.5
18 Al 0.191485 0.5 0.313308
19 Al 0.808515 0.5 0.686692
20 Al 0.686692 0.808515 0.5
21 Al 0.5 0.313308 0.808515
22 Al 0.5 0.686692 0.191485
23 Al 0.5 0.313308 0.191485
24 W -0 -0 0
25 W 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_Al12W
_symmetry_space_group_name_H-M Im3
_cell_length_a 7.58997118
_cell_length_b 7.58997021
_cell_length_c 7.58997229
_cell_angle_alpha 89.9999902619
_cell_angle_beta 89.9999793161
_cell_angle_gamma 89.9999839964
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 204
_chemical_formula_structural Al12W
_chemical_formula_sum 'Al24 W2'
_cell_volume 437.240506288
_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 0.186692 0.308515 0 . 1
Al Al2 1 0.813308 0.308515 0.000000 0 . 1
Al Al3 1 0.691485 0.000000 0.186692 0 . 1
Al Al4 1 0.813308 0.691485 0.000000 0 . 1
Al Al5 1 0.308515 -0.000000 0.813308 0 . 1
Al Al6 1 0.186692 0.691485 -0.000000 0 . 1
Al Al7 1 0.691485 -0.000000 0.813308 0 . 1
Al Al8 1 0.308515 1.000000 0.186692 0 . 1
Al Al9 1 0.186692 0.308515 0.000000 0 . 1
Al Al10 1 0.000000 0.813308 0.308515 0 . 1
Al Al11 1 0.000000 0.186692 0.691485 0 . 1
Al Al12 1 0.000000 0.813308 0.691485 0 . 1
Al Al13 1 0.500000 0.686692 0.808515 0 . 1
Al Al14 1 0.313308 0.808515 0.500000 0 . 1
Al Al15 1 0.191485 0.500000 0.686692 0 . 1
Al Al16 1 0.313308 0.191485 0.500000 0 . 1
Al Al17 1 0.808515 0.500000 0.313308 0 . 1
Al Al18 1 0.686692 0.191485 0.500000 0 . 1
Al Al19 1 0.191485 0.500000 0.313308 0 . 1
Al Al20 1 0.808515 0.500000 0.686692 0 . 1
Al Al21 1 0.686692 0.808515 0.500000 0 . 1
Al Al22 1 0.500000 0.313308 0.808515 0 . 1
Al Al23 1 0.500000 0.686692 0.191485 0 . 1
Al Al24 1 0.500000 0.313308 0.191485 0 . 1
W W25 1 -0.000000 -0.000000 0.000000 0 . 1
W W26 1 0.500000 0.500000 0.500000 0 . 1
|
Al24 W2
1.0
7.589971 0.000001 0.000001
0.000001 7.589970 0.000001
0.000001 0.000001 7.589972
Al W
24 2
direct
0.000000 0.186692 0.308515 Al
0.813308 0.308515 0.000000 Al
0.691485 0.000000 0.186692 Al
0.813308 0.691485 0.000000 Al
0.308515 -0.000000 0.813308 Al
0.186692 0.691485 -0.000000 Al
0.691485 -0.000000 0.813308 Al
0.308515 1.000000 0.186692 Al
0.186692 0.308515 0.000000 Al
0.000000 0.813308 0.308515 Al
0.000000 0.186692 0.691485 Al
0.000000 0.813308 0.691485 Al
0.500000 0.686692 0.808515 Al
0.313308 0.808515 0.500000 Al
0.191485 0.500000 0.686692 Al
0.313308 0.191485 0.500000 Al
0.808515 0.500000 0.313308 Al
0.686692 0.191485 0.500000 Al
0.191485 0.500000 0.313308 Al
0.808515 0.500000 0.686692 Al
0.686692 0.808515 0.500000 Al
0.500000 0.313308 0.808515 Al
0.500000 0.686692 0.191485 Al
0.500000 0.313308 0.191485 Al
-0.000000 -0.000000 0.000000 W
0.500000 0.500000 0.500000 W
| 0.000664
| 56.733799
| 56.737566
| 56.741333
| 91.675066
| 91.675066
| 91.675066
| 0.243472
|
[[ 7.00467038e-03 -1.68435821e-03 -1.68434039e-03 5.72549334e-10
-5.13500288e-09 -3.97018342e-09]
[-1.68435821e-03 7.00487881e-03 -1.68439118e-03 -2.41522160e-09
1.21612821e-09 -3.96917392e-09]
[-1.68434039e-03 -1.68439118e-03 7.00472184e-03 -2.41572808e-09
-5.13502147e-09 9.40941580e-10]
[ 5.72549334e-10 -2.41522160e-09 -2.41572808e-09 1.77830452e-02
-4.97052576e-09 -6.41979992e-09]
[-5.13500288e-09 1.21612821e-09 -5.13502147e-09 -4.97052576e-09
1.78079026e-02 -3.02455514e-09]
[-3.97018342e-09 -3.96917392e-09 9.40941580e-10 -6.41979992e-09
-3.02455514e-09 1.77834575e-02]]
|
[[1.68401233e+02 5.33126021e+01 5.33132199e+01 9.06113513e-06
6.02918041e-05 4.66740728e-05]
[5.33126021e+01 1.68396538e+02 5.33129253e+01 2.83967555e-05
1.92460556e-05 4.66665073e-05]
[5.33132199e+01 5.33129253e+01 1.68400324e+02 2.84005277e-05
6.02916402e-05 1.48912006e-05]
[9.06113513e-06 2.83967555e-05 2.84005277e-05 5.62333385e+01
1.56958112e-05 2.03001555e-05]
[6.02918041e-05 1.92460556e-05 6.02916402e-05 1.56958112e-05
5.61548445e+01 9.55066154e-06]
[4.66740728e-05 4.66665073e-05 1.48912006e-05 2.03001555e-05
9.55066154e-06 5.62320349e+01]]
|
[[168.40123306 53.31260206 53.31321987 0. 0.
0. ]
[ 53.31260206 168.39653795 53.31292529 0. 0.
0. ]
[ 53.31321987 53.31292529 168.40032441 0. 0.
0. ]
[ 0. 0. 0. 56.23333848 0.
0. ]
[ 0. 0. 0. 0. 56.15484452
0. ]
[ 0. 0. 0. 0. 0.
56.23203487]]
|
mp-11228
|
YAl
| 8
| 63
| 198.528084
|
Full Formula (Y4 Al4)
Reduced Formula: YAl
abc : 11.578875 3.896694 4.400067
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- --- ----
0 Y 0.848655 0 0.25
1 Y 0.151345 0 0.75
2 Y 0.348655 0.5 0.25
3 Y 0.651345 0.5 0.75
4 Al 0.068759 0.5 0.25
5 Al 0.931241 0.5 0.75
6 Al 0.568759 0 0.25
7 Al 0.431241 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_YAl
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 11.57887451
_cell_length_b 3.8966937
_cell_length_c 4.40006745
_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 YAl
_chemical_formula_sum 'Y4 Al4'
_cell_volume 198.528083666
_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 0.848655 0.000000 0.250000 0 . 1
Y Y2 1 0.151345 0.000000 0.750000 0 . 1
Y Y3 1 0.348655 0.500000 0.250000 0 . 1
Y Y4 1 0.651345 0.500000 0.750000 0 . 1
Al Al5 1 0.068759 0.500000 0.250000 0 . 1
Al Al6 1 0.931241 0.500000 0.750000 0 . 1
Al Al7 1 0.568759 0.000000 0.250000 0 . 1
Al Al8 1 0.431241 0.000000 0.750000 0 . 1
|
Y4 Al4
1.0
11.578875 0.000000 0.000000
0.000000 3.896694 0.000000
0.000000 0.000000 4.400067
Y Al
4 4
direct
0.848655 0.000000 0.250000 Y
0.151345 0.000000 0.750000 Y
0.348655 0.500000 0.250000 Y
0.651345 0.500000 0.750000 Y
0.068759 0.500000 0.250000 Al
0.931241 0.500000 0.750000 Al
0.568759 0.000000 0.250000 Al
0.431241 0.000000 0.750000 Al
| 3.155221
| 26.822698
| 34.83152
| 42.840342
| 54.930935
| 59.583134
| 64.235333
| 0.255375
|
[[ 0.01331323 0.00247099 -0.01465996 0. 0. 0. ]
[ 0.00247099 0.01163244 -0.0126281 0. 0. 0. ]
[-0.01465996 -0.0126281 0.04289315 0. 0. 0. ]
[ 0. 0. 0. 0.02756965 0. 0. ]
[ 0. 0. 0. 0. 0.01481625 0. ]
[ 0. 0. 0. 0. 0. 0.0204822 ]]
|
[[127.0218312 29.61078239 52.13100256 0. 0.
0. ]
[ 29.61078239 133.25119226 49.35058938 0. 0.
0. ]
[ 52.13100256 49.35058938 55.66022864 0. 0.
0. ]
[ 0. 0. 0. 36.27177071 0.
0. ]
[ 0. 0. 0. 0. 67.49344171
0. ]
[ 0. 0. 0. 0. 0.
48.82287296]]
|
[[133.25119226 49.35058938 29.61078239 0. 0.
0. ]
[ 49.35058938 55.66022864 52.13100256 0. 0.
0. ]
[ 29.61078239 52.13100256 127.0218312 0. 0.
0. ]
[ 0. 0. 0. 67.49344171 0.
0. ]
[ 0. 0. 0. 0. 48.82287296
0. ]
[ 0. 0. 0. 0. 0.
36.27177071]]
|
mp-11229
|
YAl
| 2
| 221
| 46.889687
|
Full Formula (Y1 Al1)
Reduced Formula: YAl
abc : 3.606000 3.606000 3.606000
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Y 0.5 0.5 0.5
1 Al 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_YAl
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.60600045
_cell_length_b 3.60600045
_cell_length_c 3.60600045
_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 YAl
_chemical_formula_sum 'Y1 Al1'
_cell_volume 46.8896865704
_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 0.500000 0.500000 0.500000 0 . 1
Al Al2 1 0.000000 0.000000 0.000000 0 . 1
|
Y1 Al1
1.0
3.606000 0.000000 0.000000
0.000000 3.606000 0.000000
0.000000 0.000000 3.606000
Y Al
1 1
direct
0.500000 0.500000 0.500000 Y
0.000000 0.000000 0.000000 Al
| 3.749081
| 25.2154
| 34.668859
| 44.122318
| 64.877071
| 64.877071
| 64.877071
| 0.273209
|
[[ 0.02704073 -0.01095142 -0.0109515 0. 0. 0. ]
[-0.01095142 0.02704069 -0.01095144 0. 0. 0. ]
[-0.0109515 -0.01095144 0.02704106 0. 0. 0. ]
[ 0. 0. 0. 0.0154408 0. 0. ]
[ 0. 0. 0. 0. 0.01544081 0. ]
[ 0. 0. 0. 0. 0. 0.0154408 ]]
|
[[82.42489152 56.10364333 56.10324658 0. 0. 0. ]
[56.10364333 82.42487759 56.10318726 0. 0. 0. ]
[56.10324658 56.10318726 82.42371986 0. 0. 0. ]
[ 0. 0. 0. 64.76349008 0. 0. ]
[ 0. 0. 0. 0. 64.76345981 0. ]
[ 0. 0. 0. 0. 0. 64.76350176]]
|
[[82.42489152 56.10364333 56.10324658 0. 0. 0. ]
[56.10364333 82.42487759 56.10318726 0. 0. 0. ]
[56.10324658 56.10318726 82.42371986 0. 0. 0. ]
[ 0. 0. 0. 64.76349008 0. 0. ]
[ 0. 0. 0. 0. 64.76345981 0. ]
[ 0. 0. 0. 0. 0. 64.76350176]]
|
mp-11230
|
Y2Al
| 12
| 62
| 320.661555
|
Full Formula (Y8 Al4)
Reduced Formula: Y2Al
abc : 5.108550 6.605985 9.501927
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Y 0.75 0.186056 0.92757
1 Y 0.25 0.813944 0.07243
2 Y 0.75 0.686056 0.57243
3 Y 0.25 0.313944 0.42757
4 Y 0.75 0.028043 0.292095
5 Y 0.25 0.971957 0.707905
6 Y 0.75 0.528043 0.207905
7 Y 0.25 0.471957 0.792095
8 Al 0.75 0.709153 0.895639
9 Al 0.25 0.290847 0.104361
10 Al 0.75 0.209153 0.604361
11 Al 0.25 0.790847 0.395639
|
#\#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_Y2Al
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 5.10854967
_cell_length_b 6.60598479
_cell_length_c 9.50192732
_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 Y2Al
_chemical_formula_sum 'Y8 Al4'
_cell_volume 320.661554751
_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 0.750000 0.186056 0.927570 0 . 1
Y Y2 1 0.250000 0.813944 0.072430 0 . 1
Y Y3 1 0.750000 0.686056 0.572430 0 . 1
Y Y4 1 0.250000 0.313944 0.427570 0 . 1
Y Y5 1 0.750000 0.028043 0.292095 0 . 1
Y Y6 1 0.250000 0.971957 0.707905 0 . 1
Y Y7 1 0.750000 0.528043 0.207905 0 . 1
Y Y8 1 0.250000 0.471957 0.792095 0 . 1
Al Al9 1 0.750000 0.709153 0.895639 0 . 1
Al Al10 1 0.250000 0.290847 0.104361 0 . 1
Al Al11 1 0.750000 0.209153 0.604361 0 . 1
Al Al12 1 0.250000 0.790847 0.395639 0 . 1
|
Y8 Al4
1.0
5.108550 0.000000 0.000000
0.000000 6.605985 0.000000
0.000000 0.000000 9.501927
Y Al
8 4
direct
0.750000 0.186056 0.927570 Y
0.250000 0.813944 0.072430 Y
0.750000 0.686056 0.572430 Y
0.250000 0.313944 0.427570 Y
0.750000 0.028043 0.292095 Y
0.250000 0.971957 0.707905 Y
0.750000 0.528043 0.207905 Y
0.250000 0.471957 0.792095 Y
0.750000 0.709153 0.895639 Al
0.250000 0.290847 0.104361 Al
0.750000 0.209153 0.604361 Al
0.250000 0.790847 0.395639 Al
| 0.327841
| 28.756847
| 29.65586
| 30.554872
| 54.206383
| 54.618769
| 55.031156
| 0.270124
|
[[ 0.01354721 -0.00235762 -0.00344431 0. 0. 0. ]
[-0.00235762 0.01527629 -0.00691956 0. 0. 0. ]
[-0.00344431 -0.00691956 0.01506751 0. 0. 0. ]
[ 0. 0. 0. 0.02765611 0. 0. ]
[ 0. 0. 0. 0. 0.02531213 0. ]
[ 0. 0. 0. 0. 0. 0.04542006]]
|
[[87.12942458 28.36996534 32.94562097 0. 0. 0. ]
[28.36996534 91.89190414 48.68534527 0. 0. 0. ]
[32.94562097 48.68534527 96.25721074 0. 0. 0. ]
[ 0. 0. 0. 36.15837022 0. 0. ]
[ 0. 0. 0. 0. 39.5067481 0. ]
[ 0. 0. 0. 0. 0. 22.0167055 ]]
|
[[96.25721074 32.94562097 48.68534527 0. 0. 0. ]
[32.94562097 87.12942458 28.36996534 0. 0. 0. ]
[48.68534527 28.36996534 91.89190414 0. 0. 0. ]
[ 0. 0. 0. 22.0167055 0. 0. ]
[ 0. 0. 0. 0. 36.15837022 0. ]
[ 0. 0. 0. 0. 0. 39.5067481 ]]
|
mp-11231
|
YAl3
| 4
| 221
| 77.320104
|
Full Formula (Y1 Al3)
Reduced Formula: YAl3
abc : 4.260208 4.260208 4.260208
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Y 0 0 0
1 Al 0 0.5 0.5
2 Al 0.5 0.5 0
3 Al 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_YAl3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.26020806
_cell_length_b 4.26020806
_cell_length_c 4.26020806
_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 YAl3
_chemical_formula_sum 'Y1 Al3'
_cell_volume 77.3201039222
_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
Al Al2 1 0.000000 0.500000 0.500000 0 . 1
Al Al3 1 0.500000 0.500000 0.000000 0 . 1
Al Al4 1 0.500000 0.000000 0.500000 0 . 1
|
Y1 Al3
1.0
4.260208 0.000000 0.000000
0.000000 4.260208 0.000000
0.000000 0.000000 4.260208
Y Al
1 3
direct
0.000000 0.000000 0.000000 Y
0.000000 0.500000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.500000 0.000000 0.500000 Al
| 0.000422
| 62.632706
| 62.635346
| 62.637986
| 76.317446
| 76.317446
| 76.317446
| 0.177788
|
[[ 0.00671821 -0.00117524 -0.00117523 0. 0. 0. ]
[-0.00117524 0.0067182 -0.00117525 0. 0. 0. ]
[-0.00117523 -0.00117525 0.00671821 0. 0. 0. ]
[ 0. 0. 0. 0.01608557 0. 0. ]
[ 0. 0. 0. 0. 0.01608557 0. ]
[ 0. 0. 0. 0. 0. 0.01608557]]
|
[[160.77547983 34.08833243 34.08814373 0. 0.
0. ]
[ 34.08833243 160.77587907 34.08852882 0. 0.
0. ]
[ 34.08814373 34.08852882 160.77564941 0. 0.
0. ]
[ 0. 0. 0. 62.1675264 0.
0. ]
[ 0. 0. 0. 0. 62.16753416
0. ]
[ 0. 0. 0. 0. 0.
62.16753479]]
|
[[160.77547983 34.08833243 34.08814373 0. 0.
0. ]
[ 34.08833243 160.77587907 34.08852882 0. 0.
0. ]
[ 34.08814373 34.08852882 160.77564941 0. 0.
0. ]
[ 0. 0. 0. 62.1675264 0.
0. ]
[ 0. 0. 0. 0. 62.16753416
0. ]
[ 0. 0. 0. 0. 0.
62.16753479]]
|
mp-11248
|
LiAu3
| 4
| 221
| 67.684158
|
Full Formula (Li1 Au3)
Reduced Formula: LiAu3
abc : 4.075326 4.075326 4.075326
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Li 0 0 0
1 Au 0.5 0.5 0
2 Au 0.5 0 0.5
3 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_LiAu3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.07532589
_cell_length_b 4.07532589
_cell_length_c 4.07532589
_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 LiAu3
_chemical_formula_sum 'Li1 Au3'
_cell_volume 67.6841579948
_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
Li Li1 1 0.000000 0.000000 0.000000 0 . 1
Au Au2 1 0.500000 0.500000 0.000000 0 . 1
Au Au3 1 0.500000 0.000000 0.500000 0 . 1
Au Au4 1 0.000000 0.500000 0.500000 0 . 1
|
Li1 Au3
1.0
4.075326 0.000000 0.000000
0.000000 4.075326 0.000000
0.000000 0.000000 4.075326
Li Au
1 3
direct
0.000000 0.000000 0.000000 Li
0.500000 0.500000 0.000000 Au
0.500000 0.000000 0.500000 Au
0.000000 0.500000 0.500000 Au
| 0.877904
| 22.495324
| 24.470198
| 26.445071
| 98.809253
| 98.809253
| 98.809253
| 0.385617
|
[[ 0.02353131 -0.01007881 -0.01007888 0. 0. 0. ]
[-0.01007881 0.02353107 -0.01007875 0. 0. 0. ]
[-0.01007888 -0.01007875 0.023531 0. 0. 0. ]
[ 0. 0. 0. 0.02927624 0. 0. ]
[ 0. 0. 0. 0. 0.02927617 0. ]
[ 0. 0. 0. 0. 0. 0.02927625]]
|
[[118.64384725 88.89120816 88.89163054 0. 0.
0. ]
[ 88.89120816 118.64467192 88.89181611 0. 0.
0. ]
[ 88.89163054 88.89181611 118.64544533 0. 0.
0. ]
[ 0. 0. 0. 34.15738962 0.
0. ]
[ 0. 0. 0. 0. 34.15747714
0. ]
[ 0. 0. 0. 0. 0.
34.15738565]]
|
[[118.64384725 88.89120816 88.89163054 0. 0.
0. ]
[ 88.89120816 118.64467192 88.89181611 0. 0.
0. ]
[ 88.89163054 88.89181611 118.64544533 0. 0.
0. ]
[ 0. 0. 0. 34.15738962 0.
0. ]
[ 0. 0. 0. 0. 34.15747714
0. ]
[ 0. 0. 0. 0. 0.
34.15738565]]
|
mp-11250
|
Mg2Au
| 12
| 62
| 234.526119
|
Full Formula (Mg8 Au4)
Reduced Formula: Mg2Au
abc : 4.509118 6.129279 8.485750
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Mg 0.25 0.96047 0.701522
1 Mg 0.75 0.03953 0.298478
2 Mg 0.25 0.46047 0.798478
3 Mg 0.75 0.53953 0.201522
4 Mg 0.75 0.173247 0.937786
5 Mg 0.25 0.826753 0.062214
6 Mg 0.75 0.673247 0.562214
7 Mg 0.25 0.326753 0.437786
8 Au 0.25 0.774293 0.384905
9 Au 0.75 0.225707 0.615095
10 Au 0.25 0.274293 0.115095
11 Au 0.75 0.725707 0.884905
|
#\#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_Mg2Au
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 4.50911794
_cell_length_b 6.12927895
_cell_length_c 8.48575005
_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 Mg2Au
_chemical_formula_sum 'Mg8 Au4'
_cell_volume 234.526119206
_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 0.250000 0.960470 0.701522 0 . 1
Mg Mg2 1 0.750000 0.039530 0.298478 0 . 1
Mg Mg3 1 0.250000 0.460470 0.798478 0 . 1
Mg Mg4 1 0.750000 0.539530 0.201522 0 . 1
Mg Mg5 1 0.750000 0.173247 0.937786 0 . 1
Mg Mg6 1 0.250000 0.826753 0.062214 0 . 1
Mg Mg7 1 0.750000 0.673247 0.562214 0 . 1
Mg Mg8 1 0.250000 0.326753 0.437786 0 . 1
Au Au9 1 0.250000 0.774293 0.384905 0 . 1
Au Au10 1 0.750000 0.225707 0.615095 0 . 1
Au Au11 1 0.250000 0.274293 0.115095 0 . 1
Au Au12 1 0.750000 0.725707 0.884905 0 . 1
|
Mg8 Au4
1.0
4.509118 0.000000 0.000000
0.000000 6.129279 0.000000
0.000000 0.000000 8.485750
Mg Au
8 4
direct
0.250000 0.960470 0.701522 Mg
0.750000 0.039530 0.298478 Mg
0.250000 0.460470 0.798478 Mg
0.750000 0.539530 0.201522 Mg
0.750000 0.173247 0.937786 Mg
0.250000 0.826753 0.062214 Mg
0.750000 0.673247 0.562214 Mg
0.250000 0.326753 0.437786 Mg
0.250000 0.774293 0.384905 Au
0.750000 0.225707 0.615095 Au
0.250000 0.274293 0.115095 Au
0.750000 0.725707 0.884905 Au
| 0.620836
| 21.483771
| 22.543279
| 23.602787
| 54.911275
| 58.416503
| 61.921731
| 0.329039
|
[[ 2.62859815e-02 -4.96351244e-03 -8.84393842e-03 0.00000000e+00
9.94182231e-06 0.00000000e+00]
[-4.96351244e-03 1.43715243e-02 -5.72520173e-03 0.00000000e+00
-2.87858935e-05 0.00000000e+00]
[-8.84393842e-03 -5.72520173e-03 1.66189955e-02 0.00000000e+00
1.14674717e-05 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.76955852e-02
0.00000000e+00 0.00000000e+00]
[ 9.94182231e-06 -2.87858935e-05 1.14674717e-05 0.00000000e+00
3.08387912e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.17872364e-02]]
|
[[6.09578444e+01 3.93804349e+01 4.60056900e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[3.93804349e+01 1.06091288e+02 5.75047646e+01 0.00000000e+00
6.49501783e-02 0.00000000e+00]
[4.60056900e+01 5.75047646e+01 1.04464669e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.65283055e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 6.49501783e-02 0.00000000e+00 0.00000000e+00
3.24267532e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.61845724e+01]]
|
[[1.04464669e+02 4.60056900e+01 5.75047646e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.60056900e+01 6.09578444e+01 3.93804349e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[5.75047646e+01 3.93804349e+01 1.06091288e+02 0.00000000e+00
0.00000000e+00 6.49501783e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.61845724e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.65283055e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 6.49501783e-02 0.00000000e+00
0.00000000e+00 3.24267532e+01]]
|
mp-11252
|
MnAu2
| 6
| 139
| 102.38474
|
Full Formula (Mn2 Au4)
Reduced Formula: MnAu2
abc : 3.406397 3.406397 8.823576
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Mn 0 0 0
1 Mn 0.5 0.5 0.5
2 Au 0.5 0.5 0.160183
3 Au 0.5 0.5 0.839816
4 Au 0 0 0.660184
5 Au 0 0 0.339816
|
#\#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_MnAu2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.40639734
_cell_length_b 3.40639734
_cell_length_c 8.82357578
_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 MnAu2
_chemical_formula_sum 'Mn2 Au4'
_cell_volume 102.384739547
_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 0.500000 0.500000 0.160183 0 . 1
Au Au4 1 0.500000 0.500000 0.839816 0 . 1
Au Au5 1 0.000000 0.000000 0.660184 0 . 1
Au Au6 1 0.000000 0.000000 0.339816 0 . 1
|
Mn2 Au4
1.0
3.406397 0.000000 0.000000
0.000000 3.406397 0.000000
0.000000 0.000000 8.823576
Mn Au
2 4
direct
0.000000 0.000000 0.000000 Mn
0.500000 0.500000 0.500000 Mn
0.500000 0.500000 0.160183 Au
0.500000 0.500000 0.839816 Au
0.000000 0.000000 0.660184 Au
0.000000 0.000000 0.339816 Au
| 9.171239
| 15.652586
| 29.992411
| 44.332236
| 123.090316
| 123.701145
| 124.311975
| 0.387836
|
[[ 0.06251286 -0.05355392 -0.00574142 0. 0. 0. ]
[-0.05355392 0.06250804 -0.00573887 0. 0. 0. ]
[-0.00574142 -0.00573887 0.01317164 0. 0. 0. ]
[ 0. 0. 0. 0.01800429 0. 0. ]
[ 0. 0. 0. 0. 0.01800426 0. ]
[ 0. 0. 0. 0. 0. 0.0124585 ]]
|
[[130.77643949 122.16335673 110.23089801 0. 0.
0. ]
[122.16335673 130.78209092 110.23169249 0. 0.
0. ]
[110.23089801 110.23169249 171.99734835 0. 0.
0. ]
[ 0. 0. 0. 55.54231689 0.
0. ]
[ 0. 0. 0. 0. 55.54242019
0. ]
[ 0. 0. 0. 0. 0.
80.26646803]]
|
[[130.77643949 122.16335673 110.23089801 0. 0.
0. ]
[122.16335673 130.78209092 110.23169249 0. 0.
0. ]
[110.23089801 110.23169249 171.99734835 0. 0.
0. ]
[ 0. 0. 0. 55.54231689 0.
0. ]
[ 0. 0. 0. 0. 55.54242019
0. ]
[ 0. 0. 0. 0. 0.
80.26646803]]
|
mp-11256
|
ScAu
| 2
| 221
| 39.7425
|
Full Formula (Sc1 Au1)
Reduced Formula: ScAu
abc : 3.412597 3.412597 3.412597
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sc 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_ScAu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.41259743
_cell_length_b 3.41259743
_cell_length_c 3.41259743
_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 ScAu
_chemical_formula_sum 'Sc1 Au1'
_cell_volume 39.742499563
_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 0.500000 0.500000 0.500000 0 . 1
Au Au2 1 0.000000 0.000000 0.000000 0 . 1
|
Sc1 Au1
1.0
3.412597 0.000000 0.000000
0.000000 3.412597 0.000000
0.000000 0.000000 3.412597
Sc Au
1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Au
| 0.54824
| 34.895531
| 36.808644
| 38.721757
| 102.787192
| 102.787193
| 102.787193
| 0.340041
|
[[ 0.01455431 -0.00565581 -0.0056557 0. 0. 0. ]
[-0.00565581 0.0145545 -0.0056557 0. 0. 0. ]
[-0.0056557 -0.0056557 0.01455446 0. 0. 0. ]
[ 0. 0. 0. 0.02081475 0. 0. ]
[ 0. 0. 0. 0. 0.02081473 0. ]
[ 0. 0. 0. 0. 0. 0.0208147 ]]
|
[[135.77546984 86.29448999 86.29391515 0. 0.
0. ]
[ 86.29448999 135.77337949 86.29310904 0. 0.
0. ]
[ 86.29391515 86.29310904 135.77285451 0. 0.
0. ]
[ 0. 0. 0. 48.04286288 0.
0. ]
[ 0. 0. 0. 0. 48.04288933
0. ]
[ 0. 0. 0. 0. 0.
48.04296893]]
|
[[135.77546984 86.29448999 86.29391515 0. 0.
0. ]
[ 86.29448999 135.77337949 86.29310904 0. 0.
0. ]
[ 86.29391515 86.29310904 135.77285451 0. 0.
0. ]
[ 0. 0. 0. 48.04286288 0.
0. ]
[ 0. 0. 0. 0. 48.04288933
0. ]
[ 0. 0. 0. 0. 0.
48.04296893]]
|
mp-11259
|
TiAu
| 2
| 221
| 35.291629
|
Full Formula (Ti1 Au1)
Reduced Formula: TiAu
abc : 3.280126 3.280126 3.280126
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ti 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_TiAu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.28012633
_cell_length_b 3.28012633
_cell_length_c 3.28012633
_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 TiAu
_chemical_formula_sum 'Ti1 Au1'
_cell_volume 35.2916294831
_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 0.500000 0.500000 0.500000 0 . 1
Au Au2 1 0.000000 0.000000 0.000000 0 . 1
|
Ti1 Au1
1.0
3.280126 0.000000 0.000000
0.000000 3.280126 0.000000
0.000000 0.000000 3.280126
Ti Au
1 1
direct
0.500000 0.500000 0.500000 Ti
0.000000 0.000000 0.000000 Au
| 2.738042
| 30.244413
| 38.525459
| 46.806505
| 137.281193
| 137.281193
| 137.281193
| 0.371687
|
[[ 0.02089411 -0.00923308 -0.00923295 0. 0. 0. ]
[-0.00923308 0.02089402 -0.00923285 0. 0. 0. ]
[-0.00923295 -0.00923285 0.02089395 0. 0. 0. ]
[ 0. 0. 0. 0.01493727 0. 0. ]
[ 0. 0. 0. 0. 0.01493729 0. ]
[ 0. 0. 0. 0. 0. 0.0149373 ]]
|
[[159.40981969 126.21720158 126.21682581 0. 0.
0. ]
[126.21720158 159.4099117 126.21671502 0. 0.
0. ]
[126.21682581 126.21671502 159.40951916 0. 0.
0. ]
[ 0. 0. 0. 66.94662958 0.
0. ]
[ 0. 0. 0. 0. 66.94654831
0. ]
[ 0. 0. 0. 0. 0.
66.94651118]]
|
[[159.40981969 126.21720158 126.21682581 0. 0.
0. ]
[126.21720158 159.4099117 126.21671502 0. 0.
0. ]
[126.21682581 126.21671502 159.40951916 0. 0.
0. ]
[ 0. 0. 0. 66.94662958 0.
0. ]
[ 0. 0. 0. 0. 66.94654831
0. ]
[ 0. 0. 0. 0. 0.
66.94651118]]
|
mp-11261
|
YAu
| 2
| 221
| 47.172007
|
Full Formula (Y1 Au1)
Reduced Formula: YAu
abc : 3.613223 3.613223 3.613223
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Y 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_YAu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.61322316
_cell_length_b 3.61322316
_cell_length_c 3.61322316
_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 YAu
_chemical_formula_sum 'Y1 Au1'
_cell_volume 47.1720071741
_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 0.500000 0.500000 0.500000 0 . 1
Au Au2 1 0.000000 0.000000 0.000000 0 . 1
|
Y1 Au1
1.0
3.613223 0.000000 0.000000
0.000000 3.613223 0.000000
0.000000 0.000000 3.613223
Y Au
1 1
direct
0.500000 0.500000 0.500000 Y
0.000000 0.000000 0.000000 Au
| 0.018907
| 32.546524
| 32.608058
| 32.669592
| 86.388139
| 86.388139
| 86.388139
| 0.332362
|
[[ 0.01230739 -0.00422446 -0.00422452 0. 0. 0. ]
[-0.00422446 0.01230761 -0.00422447 0. 0. 0. ]
[-0.00422452 -0.00422447 0.01230755 0. 0. 0. ]
[ 0. 0. 0. 0.02916607 0. 0. ]
[ 0. 0. 0. 0. 0.02916611 0. ]
[ 0. 0. 0. 0. 0. 0.02916606]]
|
[[126.71548091 66.22515504 66.22584935 0. 0.
0. ]
[ 66.22515504 126.71265008 66.22465798 0. 0.
0. ]
[ 66.22584935 66.22465798 126.71379623 0. 0.
0. ]
[ 0. 0. 0. 34.28641287 0.
0. ]
[ 0. 0. 0. 0. 34.28636616
0. ]
[ 0. 0. 0. 0. 0.
34.28642669]]
|
[[126.71548091 66.22515504 66.22584935 0. 0.
0. ]
[ 66.22515504 126.71265008 66.22465798 0. 0.
0. ]
[ 66.22584935 66.22465798 126.71379623 0. 0.
0. ]
[ 0. 0. 0. 34.28641287 0.
0. ]
[ 0. 0. 0. 0. 34.28636616
0. ]
[ 0. 0. 0. 0. 0.
34.28642669]]
|
mp-11270
|
MnBe2
| 12
| 194
| 101.80126
|
Full Formula (Mn4 Be8)
Reduced Formula: MnBe2
abc : 4.162388 4.162387 6.784808
angles: 90.000000 90.000000 119.999993
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0.333333 0.666667 0.061775
1 Mn 0.666667 0.333333 0.561775
2 Mn 0.666667 0.333333 0.938225
3 Mn 0.333333 0.666667 0.438225
4 Be 0 0 0
5 Be 0 0 0.5
6 Be 0.829759 0.659518 0.25
7 Be 0.170241 0.829759 0.75
8 Be 0.659518 0.829759 0.75
9 Be 0.340482 0.170241 0.25
10 Be 0.829759 0.170241 0.25
11 Be 0.170241 0.340482 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_MnBe2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.16238751
_cell_length_b 4.16238663911
_cell_length_c 6.78480843
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998894
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural MnBe2
_chemical_formula_sum 'Mn4 Be8'
_cell_volume 101.801260368
_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 0.333333 0.666667 0.061775 0 . 1
Mn Mn2 1 0.666667 0.333333 0.561775 0 . 1
Mn Mn3 1 0.666667 0.333333 0.938225 0 . 1
Mn Mn4 1 0.333333 0.666667 0.438225 0 . 1
Be Be5 1 0.000000 0.000000 0.000000 0 . 1
Be Be6 1 0.000000 0.000000 0.500000 0 . 1
Be Be7 1 0.829759 0.659518 0.250000 0 . 1
Be Be8 1 0.170241 0.829759 0.750000 0 . 1
Be Be9 1 0.659518 0.829759 0.750000 0 . 1
Be Be10 1 0.340482 0.170241 0.250000 0 . 1
Be Be11 1 0.829759 0.170241 0.250000 0 . 1
Be Be12 1 0.170241 0.340482 0.750000 0 . 1
|
Mn4 Be8
1.0
4.162388 0.000000 0.000000
-2.081193 3.604733 0.000000
0.000000 0.000000 6.784808
Mn Be
4 8
direct
0.333333 0.666667 0.061775 Mn
0.666667 0.333333 0.561775 Mn
0.666667 0.333333 0.938225 Mn
0.333333 0.666667 0.438225 Mn
0.000000 0.000000 0.000000 Be
0.000000 0.000000 0.500000 Be
0.829759 0.659518 0.250000 Be
0.170241 0.829759 0.750000 Be
0.659518 0.829759 0.750000 Be
0.340482 0.170241 0.250000 Be
0.829759 0.170241 0.250000 Be
0.170241 0.340482 0.750000 Be
| 0.010046
| 161.83746
| 161.974775
| 162.112089
| 163.032614
| 163.159846
| 163.287079
| 0.127047
|
[[ 2.66135813e-03 -2.97619948e-04 -3.95909612e-04 -3.21015092e-07
0.00000000e+00 1.64337538e-06]
[-2.97619948e-04 2.66581066e-03 -3.91717312e-04 1.48143262e-07
0.00000000e+00 1.44096478e-06]
[-3.95909612e-04 -3.91717312e-04 2.97706701e-03 -7.03514647e-07
0.00000000e+00 1.50999081e-06]
[-3.21015092e-07 1.48143262e-07 -7.03514647e-07 6.22682371e-03
0.00000000e+00 -6.49903638e-10]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.14800297e-03 0.00000000e+00]
[ 1.64337538e-06 1.44096478e-06 1.50999081e-06 -6.49903638e-10
0.00000000e+00 6.00105879e-03]]
|
[[ 3.90331434e+02 5.22150570e+01 5.87792376e+01 2.55216700e-02
0.00000000e+00 -1.34219185e-01]
[ 5.22150570e+01 3.89501011e+02 5.81938251e+01 0.00000000e+00
0.00000000e+00 -1.22468108e-01]
[ 5.87792376e+01 5.81938251e+01 3.51375027e+02 4.13445783e-02
0.00000000e+00 -1.18483198e-01]
[ 2.55216700e-02 0.00000000e+00 4.13445783e-02 1.60595527e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.62654443e+02 0.00000000e+00]
[-1.34219185e-01 -1.22468108e-01 -1.18483198e-01 0.00000000e+00
0.00000000e+00 1.66637357e+02]]
|
[[ 3.90331434e+02 5.22150570e+01 5.87792376e+01 2.55216700e-02
0.00000000e+00 -1.34219185e-01]
[ 5.22150570e+01 3.89501011e+02 5.81938251e+01 0.00000000e+00
0.00000000e+00 -1.22468108e-01]
[ 5.87792376e+01 5.81938251e+01 3.51375027e+02 4.13445783e-02
0.00000000e+00 -1.18483198e-01]
[ 2.55216700e-02 0.00000000e+00 4.13445783e-02 1.60595527e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.62654443e+02 0.00000000e+00]
[-1.34219185e-01 -1.22468108e-01 -1.18483198e-01 0.00000000e+00
0.00000000e+00 1.66637357e+02]]
|
mp-11272
|
Be2Nb3
| 10
| 127
| 143.800412
|
Full Formula (Be4 Nb6)
Reduced Formula: Be2Nb3
abc : 6.530102 6.530102 3.372254
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- -------- -------- ---
0 Be 0.386659 0.886659 0
1 Be 0.113341 0.386659 0
2 Be 0.886659 0.613341 0
3 Be 0.613341 0.113341 0
4 Nb 0 0 0
5 Nb 0.5 0.5 0
6 Nb 0.179382 0.679382 0.5
7 Nb 0.320618 0.179382 0.5
8 Nb 0.679382 0.820618 0.5
9 Nb 0.820618 0.320618 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_Be2Nb3
_symmetry_space_group_name_H-M P4/mbm
_cell_length_a 6.53010158
_cell_length_b 6.53010158
_cell_length_c 3.37225383
_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 127
_chemical_formula_structural Be2Nb3
_chemical_formula_sum 'Be4 Nb6'
_cell_volume 143.800412124
_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 0.386659 0.886659 0.000000 0 . 1
Be Be2 1 0.113341 0.386659 0.000000 0 . 1
Be Be3 1 0.886659 0.613341 0.000000 0 . 1
Be Be4 1 0.613341 0.113341 0.000000 0 . 1
Nb Nb5 1 0.000000 0.000000 0.000000 0 . 1
Nb Nb6 1 0.500000 0.500000 0.000000 0 . 1
Nb Nb7 1 0.179382 0.679382 0.500000 0 . 1
Nb Nb8 1 0.320618 0.179382 0.500000 0 . 1
Nb Nb9 1 0.679382 0.820618 0.500000 0 . 1
Nb Nb10 1 0.820618 0.320618 0.500000 0 . 1
|
Be4 Nb6
1.0
6.530102 0.000000 0.000000
0.000000 6.530102 0.000000
0.000000 0.000000 3.372254
Be Nb
4 6
direct
0.386659 0.886659 0.000000 Be
0.113341 0.386659 0.000000 Be
0.886659 0.613341 0.000000 Be
0.613341 0.113341 0.000000 Be
0.000000 0.000000 0.000000 Nb
0.500000 0.500000 0.000000 Nb
0.179382 0.679382 0.500000 Nb
0.320618 0.179382 0.500000 Nb
0.679382 0.820618 0.500000 Nb
0.820618 0.320618 0.500000 Nb
| 0.027471
| 78.191717
| 78.406104
| 78.620492
| 165.105279
| 165.109677
| 165.114076
| 0.295011
|
[[ 0.00526809 -0.00170052 -0.00156657 0. 0. 0. ]
[-0.00170052 0.00526452 -0.00156522 0. 0. 0. ]
[-0.00156657 -0.00156522 0.00518875 0. 0. 0. ]
[ 0. 0. 0. 0.0126592 0. 0. ]
[ 0. 0. 0. 0. 0.01265912 0. ]
[ 0. 0. 0. 0. 0. 0.01122219]]
|
[[262.48547617 119.02343114 115.15280309 0. 0.
0. ]
[119.02343114 262.6362015 115.16107106 0. 0.
0. ]
[115.15280309 115.16107106 262.23039573 0. 0.
0. ]
[ 0. 0. 0. 78.99396218 0.
0. ]
[ 0. 0. 0. 0. 78.99442367
0. ]
[ 0. 0. 0. 0. 0.
89.1091497 ]]
|
[[262.48547617 119.02343114 115.15280309 0. 0.
0. ]
[119.02343114 262.6362015 115.16107106 0. 0.
0. ]
[115.15280309 115.16107106 262.23039573 0. 0.
0. ]
[ 0. 0. 0. 78.99396218 0.
0. ]
[ 0. 0. 0. 0. 78.99442367
0. ]
[ 0. 0. 0. 0. 0.
89.1091497 ]]
|
mp-11273
|
Be3Nb
| 12
| 166
| 126.96513
|
Full Formula (Be9 Nb3)
Reduced Formula: Be3Nb
abc : 7.500925 7.500925 7.500925
angles: 35.466618 35.466617 35.466618
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Be 0.5 0.5 0.5
1 Be 0.334331 0.334331 0.334331
2 Be 0.665669 0.665669 0.665669
3 Be 0.583738 0.075697 0.583738
4 Be 0.583738 0.583738 0.075697
5 Be 0.075697 0.583738 0.583738
6 Be 0.924303 0.416262 0.416262
7 Be 0.416262 0.924303 0.416262
8 Be 0.416262 0.416262 0.924303
9 Nb 0 0 0
10 Nb 0.140096 0.140096 0.140096
11 Nb 0.859904 0.859904 0.859904
|
#\#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_Be3Nb
_symmetry_space_group_name_H-M R-3m
_cell_length_a 7.50092510037
_cell_length_b 7.50092478667
_cell_length_c 7.50092510037
_cell_angle_alpha 35.4666198946
_cell_angle_beta 35.4666245726
_cell_angle_gamma 35.4666198946
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural Be3Nb
_chemical_formula_sum 'Be9 Nb3'
_cell_volume 126.965129474
_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
Be Be1 1 0.500000 0.500000 0.500000 0 . 1
Be Be2 1 0.334331 0.334331 0.334331 0 . 1
Be Be3 1 0.665669 0.665669 0.665669 0 . 1
Be Be4 1 0.583738 0.075697 0.583738 0 . 1
Be Be5 1 0.583738 0.583738 0.075697 0 . 1
Be Be6 1 0.075697 0.583738 0.583738 0 . 1
Be Be7 1 0.924303 0.416262 0.416262 0 . 1
Be Be8 1 0.416262 0.924303 0.416262 0 . 1
Be Be9 1 0.416262 0.416262 0.924303 0 . 1
Nb Nb10 1 0.000000 0.000000 0.000000 0 . 1
Nb Nb11 1 0.140096 0.140096 0.140096 0 . 1
Nb Nb12 1 0.859904 0.859904 0.859904 0 . 1
|
Be9 Nb3
1.0
2.284683 -1.319063 7.021693
0.000000 2.638124 7.021693
-2.284683 -1.319063 7.021693
Be Nb
9 3
direct
0.500000 0.500000 0.500000 Be
0.334331 0.334331 0.334331 Be
0.665669 0.665669 0.665669 Be
0.583738 0.075697 0.583738 Be
0.583738 0.583738 0.075697 Be
0.075697 0.583738 0.583738 Be
0.924303 0.416262 0.416262 Be
0.416262 0.924303 0.416262 Be
0.416262 0.416262 0.924303 Be
0.000000 0.000000 0.000000 Nb
0.140096 0.140096 0.140096 Nb
0.859904 0.859904 0.859904 Nb
| 0.063597
| 123.478201
| 124.262244
| 125.046288
| 154.703233
| 154.710986
| 154.718739
| 0.183217
|
[[ 3.59400519e-03 -5.82850405e-04 -8.35455724e-04 1.10015198e-04
0.00000000e+00 0.00000000e+00]
[-5.82850405e-04 3.60158781e-03 -8.40359247e-04 -9.87586442e-05
0.00000000e+00 0.00000000e+00]
[-8.35455724e-04 -8.40359247e-04 3.78572678e-03 -9.39516515e-06
0.00000000e+00 0.00000000e+00]
[ 1.10015198e-04 -9.87586442e-05 -9.39516515e-06 7.08662964e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.08542632e-03 2.14128784e-04]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.14128784e-04 8.66760801e-03]]
|
[[ 3.09046878e+02 6.94185415e+01 8.36025869e+01 -3.71949909e+00
0.00000000e+00 0.00000000e+00]
[ 6.94185415e+01 3.08537979e+02 8.38175064e+01 3.33320329e+00
0.00000000e+00 0.00000000e+00]
[ 8.36025869e+01 8.38175064e+01 3.01206526e+02 2.69526313e-01
0.00000000e+00 0.00000000e+00]
[-3.71949909e+00 3.33320329e+00 2.69526313e-01 1.41215354e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.41240217e+02 -3.48926669e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-3.48926669e+00 1.15458285e+02]]
|
[[ 3.09046878e+02 6.94185412e+01 8.36025872e+01 3.71949841e+00
0.00000000e+00 0.00000000e+00]
[ 6.94185412e+01 3.08537980e+02 8.38175061e+01 -3.33320603e+00
0.00000000e+00 0.00000000e+00]
[ 8.36025872e+01 8.38175061e+01 3.01206525e+02 -2.69523225e-01
0.00000000e+00 0.00000000e+00]
[ 3.71949841e+00 -3.33320603e+00 -2.69523225e-01 1.41215354e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.41240217e+02 3.48926547e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.48926547e+00 1.15458284e+02]]
|
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