LeMaterial
/
LeMat-Bulk
elements
listlengths
1
9
nsites
int32
1
444
chemical_formula_anonymous
stringlengths
1
18
chemical_formula_reduced
stringlengths
1
23
chemical_formula_descriptive
stringlengths
2
34
nelements
int8
1
9
dimension_types
listlengths
3
3
nperiodic_dimensions
int8
3
3
lattice_vectors
listlengths
3
3
immutable_id
stringlengths
4
13
⌀
cartesian_site_positions
listlengths
1
444
species
stringlengths
138
1.25k
species_at_sites
listlengths
1
444
last_modified
stringlengths
19
19
elements_ratios
listlengths
1
9
stress_tensor
listlengths
0
3
energy
float64
-2,749.01
5.19k
magnetic_moments
listlengths
0
444
forces
listlengths
0
444
total_magnetization
float64
-340.3
383
⌀
dos_ef
float64
-14.23
392
⌀
functional
stringclasses
1 value
cross_compatibility
bool
1 class
entalpic_fingerprint
stringlengths
37
62
⌀
[ "Au", "Ba", "S", "Se" ]
5
A2BCD
AuBaSSe2
Ba1 Au1 Se2 S1
4
[ 1, 1, 1 ]
3
[ [ 5.31683466, 0, 0 ], [ 0, 4.70514104, 0 ], [ 0, 0, 5.31683466 ] ]
agm001445260
[ [ 0, 0, 0 ], [ 0, 2.35257052, 0 ], [ 2.65841733, 2.35257052, 2.65841733 ], [ 0, 0, 2.65841733 ], [ 2.65841733, 0, 0 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "S", "Au", "Ba", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ -3.1873395, 0, 0 ], [ 0, 11.537509, 0 ], [ 0, 0, -3.1873395 ] ]
-19.024028
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
1.494243
pbe
true
b3cce82876a785552d46d3a2bd51a3bb_123_Ba1Au1Se2S1
[ "Au", "Be", "Na", "Rb" ]
5
A2BCD
Au2BeNaRb
Rb1 Na1 Be1 Au2
4
[ 1, 1, 1 ]
3
[ [ 5.42857139, 0, 0 ], [ 0, 5.95602962, 0 ], [ 0, 0, 5.42857139 ] ]
agm001475394
[ [ 0, 0, 0 ], [ 0, 0, 2.714285695 ], [ 2.714285695, 0, 0 ], [ 0, 2.97801481, 0 ], [ 2.714285695, 2.97801481, 2.714285695 ] ]
[{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Na", "Au", "Au", "Rb", "Be" ]
2023-11-16 06:57:59
[ 0.4, 0.2, 0.2, 0.2 ]
[ [ 1.7032228, 0, 0 ], [ 0, -0.01792019, 0 ], [ 0, 0, 1.7032228 ] ]
-8.585346
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
0.167683
pbe
true
45d90b9ddd7e3a8e2d51db4b15664729_123_Rb1Na1Be1Au2
[ "Au", "Bi", "Cs", "Sn" ]
10
A4B3C2D
Au3BiCs2Sn4
Cs2 Sn4 Bi1 Au3
4
[ 1, 1, 1 ]
3
[ [ 5.06662445, 0, 0 ], [ 0, 5.06662445, 0 ], [ 0, 0, 11.91469523 ] ]
agm004527049
[ [ 2.533312225, 0, 2.9533934454548905 ], [ 0, 2.533312225, 8.961301784545109 ], [ 2.533312225, 2.533312225, 0 ], [ 0, 0, 0 ], [ 2.533312225, 0, 7.6494020965688385 ], [ 0, 2.533312225, 4.265293133431162 ], [ 2.533312225, 2.533312225, 5.957347615 ], [ 0, 0, 5.957347615 ], [ 2.533312225, 0, 10.543396854452752 ], [ 0, 2.533312225, 1.3712983755472468 ] ]
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
[ "Cs", "Cs", "Sn", "Sn", "Sn", "Sn", "Bi", "Au", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.3, 0.1, 0.2, 0.4 ]
[ [ 2.687685, 0, 0 ], [ 0, 2.687685, 0 ], [ 0, 0, 2.898946 ] ]
-33.560549
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.00167887 ], [ 0, 0, 0.00167887 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.0055626 ], [ 0, 0, 0.0055626 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00091152 ], [ 0, 0, 0.00091152 ] ]
0
4.058198
pbe
true
13776be9bd049965a95fad8e02b79857_115_Cs2Sn4Bi1Au3
[ "Au", "Bi", "Ga", "Th" ]
4
ABCD
AuBiGaTh
Th1 Ga1 Bi1 Au1
4
[ 1, 1, 1 ]
3
[ [ 5.20640166, 0, 0 ], [ 2.60320083, 4.5088761, 0 ], [ 2.60320083, 1.5029587, 4.25100916 ] ]
agm001360775
[ [ 2.60320083, 1.5029587, 1.06275229 ], [ 7.80960249, 4.5088761, 3.18825687 ], [ 0, 0, 0 ], [ 5.20640166, 3.0059174, 2.12550458 ] ]
[{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Ga", "Au", "Bi", "Th" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 1.8717632, 0, 0 ], [ 0, 1.8717632, 0 ], [ 0, 0, 1.8717632 ] ]
-18.886483
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000006
2.39387
pbe
true
68fe59aa718b549c9f08b67a6d2536ae_216_Th1Ga1Bi1Au1
[ "Au", "Bi", "Hg", "N" ]
5
A2BCD
AuBiHgN2
Hg1 Bi1 Au1 N2
4
[ 1, 1, 1 ]
3
[ [ 4.27237694, 0, 0 ], [ 0, 6.31586576, 0 ], [ 0, 0, 4.27237694 ] ]
agm001461406
[ [ 0, 0, 2.13618847 ], [ 2.13618847, 0, 0 ], [ 2.13618847, 3.15793288, 2.13618847 ], [ 0, 3.15793288, 0 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
[ "N", "N", "Au", "Bi", "Hg" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ -2.3836548, 0, 0 ], [ 0, -2.3244972, 0 ], [ 0, 0, -2.3836548 ] ]
-14.895162
[ 0.997, 1.163, 0, -0.021, 0.088 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
3.120482
3.491676
pbe
true
f0888c810fd59bae8d65a87daad070bc_123_Hg1Bi1Au1N2
[ "Au", "Bi", "Rb", "Te" ]
10
A2BCD
AuBiRbTe2
Rb2 Bi2 Te4 Au2
4
[ 1, 1, 1 ]
3
[ [ 6.53144452, 0, 0 ], [ 0, 6.66667159, 0 ], [ 0, -3.3333358, 8.16067153 ] ]
agm004996113
[ [ 1.718514820007506, 3.3333357925, 4.080335765 ], [ 4.812929699992494, -2.4999999848063226e-9, 4.080335765 ], [ 3.26572226, 5.0000036925, 0 ], [ 3.26572226, 1.6666678975, 0 ], [ 5.033694092315179, 3.333339158008806, 5.974177502530605 ], [ 5.033694092315179, 3.333332426991194, 2.1864940274693945 ], [ 1.4977504276848213, 0.0000033630088065867437, 5.974177502530605 ], [ 1.4977504276848213, -0.000003368008806038252, 2.1864940274693945 ], [ 0, 0, 0 ], [ 0, 3.333335795, 0 ] ]
[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Rb", "Rb", "Bi", "Bi", "Te", "Te", "Te", "Te", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ 0.9653255, 0, 0 ], [ 0, 0.9318783, 0 ], [ 0, 0, 0.93332916 ] ]
-32.0895
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00228004, 0, 0 ], [ 0.00228004, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00039204, 0, -0.0041 ], [ -0.00039204, 0, 0.0041 ], [ 0.00039204, 0, -0.0041 ], [ 0.00039204, 0, 0.0041 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
1.785128
pbe
true
088ada2f6fa8de76c3b01d4856c6031d_67_Rb2Bi2Te4Au2
[ "Au", "C", "Ce", "Ho" ]
5
A2BCD
AuCCe2Ho
Ce2 Ho1 Au1 C1
4
[ 1, 1, 1 ]
3
[ [ 4.8804165, 0, -1e-8 ], [ 1.6e-7, 4.88043342, -0.00001739 ], [ 8e-8, 0.00017146, 4.85766516 ] ]
agm004989212
[ [ 4.880416611183304, 2.4403593506085555, 4.856952870880827 ], [ 2.4402083611924987, 4.880327417284458, -0.0000089422849107 ], [ 3.464056718e-7, 4.880462965534522, 2.4285127033906453 ], [ 2.4402078819858266, 2.440472570043577, 2.4301537138081613 ], [ 5.192333370000001e-7, 0.00021180945823399998, 4.857332944135891 ] ]
[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Ce", "Ce", "Ho", "Au", "C" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ 0.4163175, 1e-8, 0 ], [ 1e-8, 0.4022985, -0.00000132 ], [ 0, -0.00000132, 0.00312937 ] ]
-30.503559
[ 0.248, 0.249, 0.029, 0.005, -0.021 ]
[ [ 0, 1e-8, 0.00015038 ], [ 0, 1e-8, 0.00029166 ], [ 0, 2e-8, 0.00060575 ], [ 0, -7e-8, -0.00201916 ], [ 0, 3e-8, 0.00097137 ] ]
0.625879
9.896707
pbe
true
f5bef3984999e5fe1d4a99e1f56da043_123_Ce2Ho1Au1C1
[ "Au", "Ca", "Cu", "Nd" ]
4
ABCD
AuCaCuNd
Ca1 Nd1 Cu1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.01618212, 0, 0 ], [ 0, 4.52513583, 0 ], [ -2.00809106, 0, 5.51799496 ] ]
agm005184464
[ [ -2.0080910567215855e-8, 0, 1.5573759978313162 ], [ 2.008091039919089, 2.262567915, 3.9823397768094297 ], [ 2.3785221478573247e-17, 0, 4.679804462542451 ], [ 2.008091039919089, 2.262567915, 0.8164807739866728 ] ]
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Ca", "Nd", "Cu", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ -1.7988696, 0, 0 ], [ 0, -1.4447633, 0 ], [ 0, 0, -1.6132926 ] ]
-16.070203
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00153468 ], [ 0, 0, -0.00476854 ], [ 0, 0, 0.00414207 ], [ 0, 0, -0.00090821 ] ]
-0.000016
2.496558
pbe
true
f787a068134678646da45d4922cf228f_38_Ca1Nd1Cu1Au1
[ "Au", "Ca", "Cu", "Tl" ]
4
ABCD
AuCaCuTl
Ca1 Tl1 Cu1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.95070297, 0, 0 ], [ 2.47535148, 4.28743454, 0 ], [ 2.47535148, 1.42914485, 4.04223205 ] ]
agm001342324
[ [ 0, 0, 0 ], [ 2.4753514825000003, 1.4291448475, 1.0105580125 ], [ 4.9507029650000005, 2.858289695, 2.021116025 ], [ 7.4260544475, 4.2874345425, 3.0316740375 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Tl", "Au", "Ca", "Cu" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ -1.9307048, 0, 0 ], [ 0, -1.9307048, 0 ], [ 0, 0, -1.9307048 ] ]
-12.698985
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000001
1.888642
pbe
true
33161c6890567eabcf185eecc3c70d2b_216_Ca1Tl1Cu1Au1
[ "Au", "Ca", "Dy", "Pd" ]
4
ABCD
AuCaDyPd
Ca1 Dy1 Pd1 Au1
4
[ 1, 1, 1 ]
3
[ [ 3.85165501, 0, 0 ], [ 0, 4.51204352, 0 ], [ -1.92582751, 0, 5.47839745 ] ]
agm005186698
[ [ 1.7839224274274993e-8, 0, 1.5548248020441175 ], [ 1.9258275013608366, 2.25602176, 3.9873564790027682 ], [ 1.5133763295659076e-8, 0, 4.519142821171059 ], [ 1.9258275041827158, 2.25602176, 0.895481754576956 ] ]
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Ca", "Dy", "Pd", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 3.5106702, 0, 0 ], [ 0, 3.4674478, 0 ], [ 0, 0, 3.4395933 ] ]
-18.357964
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00158178 ], [ 0, 0, 0.00123594 ], [ 0, 0, -0.00015213 ], [ 0, 0, -0.0026656 ] ]
-0
2.781155
pbe
true
2f7fa3ad4fa0dd265094598cc23692eb_38_Ca1Dy1Pd1Au1
[ "Au", "Ca", "Pd", "Pu" ]
4
ABCD
AuCaPdPu
Ca1 Pu1 Pd1 Au1
4
[ 1, 1, 1 ]
3
[ [ 3.50716529, 0, 0 ], [ 0, 3.50716529, 0 ], [ 0, 0, 7.49565948 ] ]
agm005208093
[ [ 0, 0, 6.379537419062274 ], [ 0, 0, 2.7744322313945746 ], [ 1.753582645, 1.753582645, 4.497619133609098 ], [ 1.753582645, 1.753582645, 0.7997428669948523 ] ]
[{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Ca", "Pu", "Pd", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 5.295985, 0, 0 ], [ 0, 5.295985, 0 ], [ 0, 0, 4.7059784 ] ]
-27.043388
[ 0.026, 5.388, -0.002, 0.05 ]
[ [ 0, 0, 0.00008029 ], [ 0, 0, 0.00432984 ], [ 0, 0, -0.0050309 ], [ 0, 0, 0.00062076 ] ]
5.86714
11.370766
pbe
true
9115380784410ef0b9ce8da66308b49b_99_Ca1Pu1Pd1Au1
[ "Au", "Ca", "Pd", "Pt" ]
4
ABCD
AuCaPdPt
Ca1 Pd1 Pt1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.71889424, 0, 0 ], [ 2.35944712, 4.08668229, 0 ], [ 2.35944712, 1.36222743, 3.85296101 ] ]
agm001300632
[ [ 7.07834136, 4.08668229, 2.8897207575 ], [ 2.35944712, 1.36222743, 0.9632402525 ], [ 4.71889424, 2.72445486, 1.926480505 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Ca", "Au", "Pd", "Pt" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 6.3853965, 0, 0 ], [ 0, 6.3853965, 0 ], [ 0, 0, 6.3853965 ] ]
-18.401721
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
2.190767
pbe
true
fa3526161c515782058bd9e1a287399e_216_Ca1Pd1Pt1Au1
[ "Au", "Cd", "Cs", "In" ]
5
A2BCD
Au2CdCsIn
Cs1 Cd1 In1 Au2
4
[ 1, 1, 1 ]
3
[ [ 4.90064089, 0, 0 ], [ 0, 4.90064089, 0 ], [ -2.45032045, -2.45032045, 6.05633551 ] ]
agm005020647
[ [ 0, 0, 0 ], [ -2.4999999848063226e-9, 2.4503204425, 3.028167755 ], [ 2.4503204425, -2.4999999848063226e-9, 3.028167755 ], [ 2.4503204438096535, 2.4503204438096535, 1.4418271920507124 ], [ -3.809653783271262e-9, -3.809653783271262e-9, 4.614508317949288 ] ]
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
[ "Cs", "Cd", "In", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.4, 0.2, 0.2, 0.2 ]
[ [ 3.6246164, 0, 0 ], [ 0, 3.6246164, 0 ], [ 0, 0, 3.7394636 ] ]
-12.17618
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00176073 ], [ 0, 0, -0.00176073 ] ]
-0.000012
2.305567
pbe
true
347959dbef353e8cf89dcdbc9caafa2b_119_Cs1Cd1In1Au2
[ "Au", "Cd", "Ce", "Li" ]
8
A4B2CD
Au4CdCeLi2
Li2 Ce1 Cd1 Au4
4
[ 1, 1, 1 ]
3
[ [ 4.58392415, 0, 0 ], [ 2.29196208, 3.96979476, 0 ], [ 2.29196207, 1.32326492, 8.86878986 ] ]
agm004795005
[ [ 6.87588622532452, 3.96979476, 6.219876377940136 ], [ 2.291962074675479, 1.32326492, 2.648913482059863 ], [ 0, 0, 0 ], [ 4.58392415, 2.64652984, 4.43439493 ], [ 4.583924170788315, 2.646529853232649, 7.269710508827777 ], [ 6.875886227630137, 3.9697947599999996, 3.152670147025115 ], [ 2.291962072369861, 1.32326492, 5.716119712974885 ], [ 4.583924129211685, 2.6465298267673507, 1.5990793511722232 ] ]
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Li", "Li", "Ce", "Cd", "Au", "Au", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.5, 0.125, 0.125, 0.25 ]
[ [ 2.8903787, 0, 0 ], [ 0, 2.8903787, 0 ], [ 0, 0, 2.98608 ] ]
-27.72614
[ 0.001, 0.001, 0.689, -0.002, -0.008, -0.004, -0.004, -0.008 ]
[ [ 0, 0, -0.00561804 ], [ 0, 0, 0.00561804 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00399213 ], [ 0, 0, -0.00117161 ], [ 0, 0, 0.00117161 ], [ 0, 0, 0.00399213 ] ]
0.738577
8.511081
pbe
true
ba43d1671f6876856c400e85c3031270_166_Li2Ce1Cd1Au4
[ "Au", "Cd", "Hg", "Li" ]
20
A5B2C2D
Au2Cd2HgLi5
Li10 Cd4 Hg2 Au4
4
[ 1, 1, 1 ]
3
[ [ 3.76324014, 0, 0 ], [ 0, 9.92591647, 0 ], [ 0, 0, 9.92591647 ] ]
agm005136530
[ [ 1.88162007, 1.9418228212332873, 0.778620650839504 ], [ 1.88162007, 7.984093648766714, 9.147295819160496 ], [ 1.88162007, 0.778620650839504, 7.984093648766714 ], [ 1.88162007, 6.904781056233287, 4.184337584160496 ], [ 1.88162007, 9.147295819160496, 1.9418228212332873 ], [ 1.88162007, 3.0211354137667126, 5.7415788858395045 ], [ 1.88162007, 5.7415788858395045, 6.904781056233287 ], [ 1.88162007, 4.184337584160496, 3.0211354137667126 ], [ 1.88162007, 4.962958235, 0 ], [ 1.88162007, 0, 4.962958235 ], [ 0, 6.617262691619185, 1.6543044566191853 ], [ 0, 3.3086537783808154, 8.271612013380816 ], [ 0, 1.6543044566191853, 3.3086537783808154 ], [ 0, 8.271612013380816, 6.617262691619185 ], [ 0, 0, 0 ], [ 0, 4.962958235, 4.962958235 ], [ 0, 1.2881093076972752, 6.2510675426972755 ], [ 0, 8.637807162302726, 3.674848927302725 ], [ 0, 6.2510675426972755, 8.637807162302726 ], [ 0, 3.674848927302725, 1.2881093076972752 ] ]
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Cd", "Cd", "Cd", "Cd", "Hg", "Hg", "Au", "Au", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.1, 0.5 ]
[ [ 3.9529662, 0, 0 ], [ 0, 4.06116, 0 ], [ 0, 0, 4.06116 ] ]
-43.434079
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.00028745, 0.00003663 ], [ 0, 0.00028745, -0.00003663 ], [ 0, 0.00003663, 0.00028745 ], [ 0, -0.00028745, -0.00003663 ], [ 0, -0.00003663, -0.00028745 ], [ 0, 0.00028745, 0.00003663 ], [ 0, 0.00003663, -0.00028745 ], [ 0, -0.00003663, 0.00028745 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00284103, 0.00284103 ], [ 0, -0.00284103, -0.00284103 ], [ 0, 0.00284103, -0.00284103 ], [ 0, -0.00284103, 0.00284103 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00095759, -0.00095759 ], [ 0, 0.00095759, 0.00095759 ], [ 0, -0.00095759, 0.00095759 ], [ 0, 0.00095759, -0.00095759 ] ]
0.000005
5.686925
pbe
true
55d4cd168fb8be5d6277ce4e8a5ae699_127_Li10Cd4Hg2Au4
[ "Au", "Cd", "O", "P" ]
5
A2BCD
AuCd2OP
Cd2 P1 Au1 O1
4
[ 1, 1, 1 ]
3
[ [ 5.01276867, 0, 0 ], [ 0, 4.55835381, 0 ], [ 0, 0, 5.01276867 ] ]
agm001476345
[ [ 0, 0, 0 ], [ 0, 2.279176905, 0 ], [ 2.506384335, 2.279176905, 2.506384335 ], [ 0, 0, 2.506384335 ], [ 2.506384335, 0, 0 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "P", "Au", "O", "Cd", "Cd" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ -1.3329823, 0, 0 ], [ 0, -1.5848395, 0 ], [ 0, 0, -1.3329823 ] ]
-13.335794
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000002
2.037102
pbe
true
1490862d4713dd17d02814ff175d4d64_123_Cd2P1Au1O1
[ "Au", "Cd", "Pb", "Rb" ]
4
ABCD
AuCdPbRb
Rb1 Cd1 Pb1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.94675568, 0, 0 ], [ 2.47337784, 4.28401609, 0 ], [ 2.47337784, 1.42800536, 6.58258705 ] ]
agm005192265
[ [ 7.420133495266222, 4.284016073842251, 3.7080277638618884 ], [ 2.47337784, 1.4280053627950289, 1.0630307375452763 ], [ 2.473377815266222, 1.4280053458181328, 6.388691024113905 ], [ 4.946755655266221, 2.856010711963126, 0.8362910910508181 ] ]
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Rb", "Cd", "Pb", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 3.486564, 0, 0 ], [ 0, 3.486564, 0 ], [ 0, 0, 3.3952022 ] ]
-9.554747
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.0007933 ], [ 0, 0, -0.00087585 ], [ 0, 0, -0.00203693 ], [ 0, 0, 0.00211948 ] ]
-0.000019
1.733656
pbe
true
c3f521f25e5114252959a172bcf322c1_160_Rb1Cd1Pb1Au1
[ "Au", "Ce", "Ga", "Pt" ]
10
A4B3C2D
Au3Ce2Ga4Pt
Ce2 Ga4 Pt1 Au3
4
[ 1, 1, 1 ]
3
[ [ 4.44660531, 0, 0 ], [ 0, 4.44660531, 0 ], [ 0, 0, 10.35013465 ] ]
agm004517417
[ [ 2.223302655, 0, 2.636203721672774 ], [ 0, 2.223302655, 7.713930928327225 ], [ 2.223302655, 2.223302655, 0 ], [ 0, 0, 0 ], [ 2.223302655, 0, 6.466580724934002 ], [ 0, 2.223302655, 3.8835539250659976 ], [ 2.223302655, 2.223302655, 5.175067325 ], [ 0, 0, 5.175067325 ], [ 2.223302655, 0, 8.968969004735776 ], [ 0, 2.223302655, 1.381165645264223 ] ]
[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Ce", "Ce", "Ga", "Ga", "Ga", "Ga", "Pt", "Au", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.3, 0.2, 0.4, 0.1 ]
[ [ 4.1181707, 0, 0 ], [ 0, 4.1181707, 0 ], [ 0, 0, 3.9322743 ] ]
-46.424966
[ 0.815, 0.815, 0, 0.002, 0.001, 0.001, -0.007, 0.003, 0, 0 ]
[ [ 0, 0, -0.00146312 ], [ 0, 0, 0.00146312 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00121528 ], [ 0, 0, -0.00121528 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00049325 ], [ 0, 0, -0.00049325 ] ]
1.893256
14.303463
pbe
true
da50446ebf74b07805d2a084844b60bc_115_Ce2Ga4Pt1Au3
[ "Au", "Ce", "Rb", "S" ]
12
A6B3C2D
AuCe2Rb3S6
Rb3 Ce2 Au1 S6
4
[ 1, 1, 1 ]
3
[ [ 7.51237176, -0.35150261, 0.09324141 ], [ -4.05881699, 6.33129435, 0.09324141 ], [ -1.05288351, -1.82305611, 7.48589477 ] ]
agm004640442
[ [ -2.8959049923893003, 4.444100927661543, 3.836188795 ], [ 5.296576252389299, -0.2873652976615424, 3.836188795 ], [ 1.2003356299999997, 2.078367815, 3.836188795 ], [ -0.20608243076778784, 4.106195152640181, 0.09324141 ], [ 3.659637200767787, 1.8735965873598193, 0.09324141 ], [ 0, 0, 0 ], [ 4.042963423160613, 1.6674816175851281, 6.028342370967521 ], [ 2.3936740519808364, 4.144620044044058, 1.3354661764469888 ], [ -1.6422921631606133, 2.489254012414872, 1.6440352190324792 ], [ -0.5761819959264873, 4.335211928740341, 6.028342370967521 ], [ 0.006997208019162984, 0.012115585955942846, 6.336911413553011 ], [ 2.976853255926487, -0.17847629874034057, 1.6440352190324792 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Rb", "Rb", "Rb", "Ce", "Ce", "Au", "S", "S", "S", "S", "S", "S" ]
2023-11-16 06:57:59
[ 0.08333333333333333, 0.16666666666666666, 0.25, 0.5 ]
[ [ 0.7747661, -0.00578195, 0.0277485 ], [ -0.00578195, 0.768094, 0.04804623 ], [ 0.02774849, 0.0480462, 0.7444132 ] ]
-58.980994
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00288366, 0.00166542, 0 ], [ 0.00288366, -0.00166542, 0 ], [ 0, 0, 0 ], [ -0.00356599, 0.00205949, 0 ], [ 0.00356599, -0.00205949, 0 ], [ 0, 0, 0 ], [ 0.00131965, -0.00340021, 0.00144746 ], [ -0.00135332, -0.00234326, 0.00158782 ], [ -0.00131965, 0.00340021, -0.00144746 ], [ -0.00360465, -0.00055624, 0.00144746 ], [ 0.00135332, 0.00234326, -0.00158782 ], [ 0.00360465, 0.00055624, -0.00144746 ] ]
0.000001
-0.998518
pbe
true
83fca49409813fe5d2dd189ebd7e1bc7_12_Rb3Ce2Au1S6
[ "Au", "Ce", "Sb", "Sc" ]
4
ABCD
AuCeSbSc
Ce1 Sc1 Sb1 Au1
4
[ 1, 1, 1 ]
3
[ [ 5.17217294, 0, 0 ], [ 2.58608647, 4.47923316, 0 ], [ 2.58608647, 1.49307772, 4.22306152 ] ]
agm001374305
[ [ 5.17217294, 2.98615544, 2.11153076 ], [ 2.58608647, 1.49307772, 1.05576538 ], [ 7.758259410000001, 4.47923316, 3.16729614 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Sc", "Sb", "Au", "Ce" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 2.2349193, 0, 0 ], [ 0, 2.2349193, 0 ], [ 0, 0, 2.2349193 ] ]
-22.373774
[ 0.551, -0.017, 0.052, 1.026 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
2.316337
9.375263
pbe
true
d359ad2cbb2dc8d131c7dfe25902bd9a_216_Ce1Sc1Sb1Au1
[ "Au", "Cl", "P", "Rb" ]
5
A2BCD
AuCl2PRb
Rb1 P1 Au1 Cl2
4
[ 1, 1, 1 ]
3
[ [ 5.62145722, 0, 0 ], [ 0, 5.62145722, 0 ], [ 0, 0, 4.63891046 ] ]
agm001689411
[ [ 0, 0, 2.31945523 ], [ 0, 0, 0 ], [ 2.81072861, 2.81072861, 2.31945523 ], [ 0, 2.81072861, 0 ], [ 2.81072861, 0, 0 ] ]
[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "P", "Au", "Rb", "Cl", "Cl" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ 0.46142167, 0, 0 ], [ 0, 0.46142167, 0 ], [ 0, 0, 0.81438875 ] ]
-15.26893
[ 0.548, 0.116, 0.004, 0.078, 0.078 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.531911
2.350455
pbe
true
9ed407a82f63b15f4fbad9d488f0bf3f_123_Rb1P1Au1Cl2
[ "Au", "Cl", "Ru", "Tc" ]
5
A2BCD
AuClRu2Tc
Tc1 Ru2 Au1 Cl1
4
[ 1, 1, 1 ]
3
[ [ 4.33965015, 0, 0 ], [ 0, 4.74270235, 0 ], [ 0, 0, 4.33965015 ] ]
agm001546597
[ [ 0, 0, 2.169825075 ], [ 2.169825075, 0, 0 ], [ 0, 2.371351175, 0 ], [ 2.169825075, 2.371351175, 2.169825075 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Ru", "Ru", "Au", "Tc", "Cl" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ 5.5234637, 0, 0 ], [ 0, 5.3973556, 0 ], [ 0, 0, 5.5234637 ] ]
-26.244645
[ 0.196, 0.356, 0.061, 2.9, 0.024 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
3.909004
6.357682
pbe
true
af3e05a9d1ae671e2197a3eb6499504b_123_Tc1Ru2Au1Cl1
[ "Au", "Co", "K", "O" ]
16
A4B2CD
AuCoK2O4
K4 Co2 Au2 O8
4
[ 1, 1, 1 ]
3
[ [ 5.87460304, 0, 0 ], [ 2.93730152, 6.8136702, 0 ], [ 2.93730152, 0, 9.50648719 ] ]
agm004764643
[ [ 2.9373015493730152, 0, 6.161606951694115 ], [ 5.874603010626985, 0, 3.344880238305884 ], [ 7.343253770626985, 3.4068351, 8.098123833305884 ], [ 7.343253829373015, 3.4068351, 1.408363356694116 ], [ 4.40595228, 3.4068351, 4.753243595 ], [ 2.93730152, 0, 0 ], [ 7.3432538, 3.4068351, 4.753243595 ], [ 0, 0, 0 ], [ 4.491806754247126, 5.516487278569206, 0.0257230332981896 ], [ 4.491806754247126, 1.297182921430794, 9.480764156701811 ], [ 10.194700787006845, 5.516487278569206, 9.480764156701811 ], [ 4.320097805752874, 1.297182921430794, 0.0257230332981896 ], [ 5.788748565752875, 4.704018021430794, 4.72752056170181 ], [ 5.788748565752875, 2.109652178569206, 4.778966628298189 ], [ 8.897759092993157, 4.704018021430794, 4.778966628298189 ], [ 3.0231559942471256, 2.109652178569206, 4.72752056170181 ] ]
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "K", "K", "K", "K", "Co", "Co", "Au", "Au", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.125, 0.125, 0.25, 0.5 ]
[ [ 0.5450043, 0, 0 ], [ 0, 1.1953533, 0 ], [ 0, 0, 0.83294314 ] ]
-74.486496
[ 0.004, 0.004, 0.004, 0.004, 2.99, 2.99, 0.032, 0.032, 0.201, 0.201, 0.201, 0.201, 0.201, 0.201, 0.201, 0.201 ]
[ [ 0, 0, 0.00378858 ], [ 0, 0, -0.00378858 ], [ 0, 0, -0.00378858 ], [ 0, 0, 0.00378858 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00015049, 0.00159411, 0.00154363 ], [ 0.00015049, -0.00159411, -0.00154363 ], [ -0.00015049, 0.00159411, -0.00154363 ], [ -0.00015049, -0.00159411, 0.00154363 ], [ -0.00015049, -0.00159411, -0.00154363 ], [ -0.00015049, 0.00159411, 0.00154363 ], [ 0.00015049, -0.00159411, 0.00154363 ], [ 0.00015049, 0.00159411, -0.00154363 ] ]
8.000029
-0.236168
pbe
true
5c38c82cefc3c7c2221afeb5ffd8390d_70_K4Co2Au2O8
[ "Au", "Cr", "F", "Zn" ]
5
A2BCD
AuCrF2Zn
Zn1 Cr1 Au1 F2
4
[ 1, 1, 1 ]
3
[ [ 3.95716356, 0, 0 ], [ 0, 5.55493044, 0 ], [ 0, 0, 3.95716356 ] ]
agm001570539
[ [ 1.97858178, 2.77746522, 1.97858178 ], [ 0, 0, 0 ], [ 0, 2.77746522, 0 ], [ 0, 0, 1.97858178 ], [ 1.97858178, 0, 0 ] ]
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Cr", "Zn", "Au", "F", "F" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ 2.928662, 0, 0 ], [ 0, 0.5848004, 0 ], [ 0, 0, 2.928662 ] ]
-20.864956
[ 4.368, 0.003, 0.037, 0.017, 0.016 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
4.94841
0.754744
pbe
true
b935d4994acb61855c71ced57363005c_123_Zn1Cr1Au1F2
[ "Au", "Cr", "Hg", "I" ]
5
A2BCD
AuCr2HgI
Cr2 Hg1 Au1 I1
4
[ 1, 1, 1 ]
3
[ [ 5.28044674, 0, 0 ], [ 0, 6.44710058, 0 ], [ 0, 0, 5.28044674 ] ]
agm001431062
[ [ 0, 0, 0 ], [ 0, 0, 2.64022337 ], [ 2.64022337, 0, 0 ], [ 2.64022337, 3.22355029, 2.64022337 ], [ 0, 3.22355029, 0 ] ]
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "I", "Cr", "Cr", "Au", "Hg" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ 2.974035, 0, 0 ], [ 0, 3.8793087, 0 ], [ 0, 0, 2.974035 ] ]
-18.354511
[ -0.005, 4.236, 4.201, 0.051, 0.032 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
9.992344
0.888061
pbe
true
75c7ffe30eb6b6e61a8b636cc9837247_123_Cr2Hg1Au1I1
[ "Au", "Cr", "Si", "V" ]
4
ABCD
AuCrSiV
V1 Cr1 Si1 Au1
4
[ 1, 1, 1 ]
3
[ [ 3.78805376, -0.00531128, 0.02669045 ], [ 0.00497222, 3.79222108, 0.01235143 ], [ 1.86777551, 1.87949814, 4.00950143 ] ]
agm002024672
[ [ 2.569840405499642, 4.165229319234464, 3.2751632628343033 ], [ 2.5810207606951856, 2.2771310691276736, 1.272866514628594 ], [ 0.6894047706033575, 4.17590951110614, 1.266349874116796 ], [ 4.460592707880233, 2.267660021318217, 3.2811441277188176 ] ]
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Cr", "Si", "Au", "V" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 5.08741, 0.03582847, -0.00140713 ], [ 0.03582802, 4.798085, 0.01996571 ], [ -0.00140769, 0.01996521, 5.8624463 ] ]
-27.660077
[ 2.421, -0.01, -0.01, -1.429 ]
[ [ 0.00117692, -0.00028299, -0.00037145 ], [ -0.00057976, 0.00059061, 0.00069733 ], [ 0.00084707, -0.00066958, -0.00041633 ], [ -0.00144422, 0.00036197, 0.00009046 ] ]
0.958335
2.601972
pbe
true
832abd0627e7b750b4f217dae462d3dc_119_V1Cr1Si1Au1
[ "Au", "Cr", "N", "S" ]
5
A2BCD
AuCrNS2
Cr1 Au1 S2 N1
4
[ 1, 1, 1 ]
3
[ [ 4.68346823, 0, 0 ], [ 0, 4.68346823, 0 ], [ 0, 0, 3.51209509 ] ]
agm001772084
[ [ 0, 0, 0 ], [ 0, 2.341734115, 0 ], [ 2.341734115, 0, 0 ], [ 2.341734115, 2.341734115, 1.756047545 ], [ 0, 0, 1.756047545 ] ]
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Cr", "S", "S", "Au", "N" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ 0.32751894, 0, 0 ], [ 0, 0.32751894, 0 ], [ 0, 0, 0.5992636 ] ]
-27.466464
[ -0.004, 0, 0, 0, 0.001 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.001244
5.277778
pbe
true
10f873f808abdba8834a6afc64f2097b_123_Cr1Au1S2N1
[ "Au", "Cs", "Na", "O" ]
12
A8B2CD
Au2Cs8NaO
Cs8 Na1 Au2 O1
4
[ 1, 1, 1 ]
3
[ [ 8.45504558, 0.30422515, -0.00538337 ], [ 0.38117295, 8.34614579, -0.00498279 ], [ 0.00846372, 0.01885366, 11.10396156 ] ]
agm004901874
[ [ 1.6623929063612477, 6.725418154767377, 2.0106509420309533 ], [ 6.3586814235741995, 6.5250124734837796, 11.092875378410493 ], [ 7.170334060288876, 1.9274370234252527, 2.006290677163077 ], [ 7.182289343638752, 1.9438064452326225, 9.082944457969047 ], [ 2.486000826425799, 2.1442121265162197, 0.0007200215895068998 ], [ 1.6743481897111252, 6.741787576574747, 9.087304722836924 ], [ 5.570488130820895, 6.098581579059773, 5.543709469416902 ], [ 3.2741941191791053, 2.570643020940227, 5.549885930583099 ], [ 0.00423186, 0.00942683, 5.55198078 ], [ 4.42462639081511, 4.338199261371905, 8.594084669075015 ], [ 4.42005585918489, 4.331025338628095, 2.4995107309249858 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Na", "Au", "Au", "O" ]
2023-11-16 06:57:59
[ 0.16666666666666666, 0.6666666666666666, 0.08333333333333333, 0.08333333333333333 ]
[ [ 0.1647144, -0.05172849, -0.00041894 ], [ -0.05172846, 0.16966, -0.00019363 ], [ -0.00041895, -0.00019362, 0.14214432 ] ]
-23.476272
[ 0.002, 0.002, 0.002, 0.002, 0.002, 0.002, 0.002, 0.002, 0, 0.002, 0.002, 0.004 ]
[ [ 0.00162549, -0.0000097, 0.00223363 ], [ 0.00377176, 0.00165428, 0.00054522 ], [ -0.00164666, 0.00031502, 0.00272249 ], [ -0.00162549, 0.0000097, -0.00223363 ], [ -0.00377176, -0.00165428, -0.00054522 ], [ 0.00164666, -0.00031502, -0.00272249 ], [ 0.0029545, -0.00024815, 0.00035376 ], [ -0.0029545, 0.00024815, -0.00035376 ], [ 0, 0, 0 ], [ -0.00004273, -0.00000422, 0.00175134 ], [ 0.00004273, 0.00000422, -0.00175134 ], [ 0, 0, 0 ] ]
0.268946
6.517276
pbe
true
ce9d6bf4e45a39d8d6c6e365713dcac8_10_Cs8Na1Au2O1
[ "Au", "Cu", "Er", "Pt" ]
4
ABCD
AuCuErPt
Er1 Cu1 Pt1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.6916001, 0, 0 ], [ 2.34580005, 4.06304487, 0 ], [ 2.34580005, 1.35434829, 3.83067544 ] ]
agm001297866
[ [ 0, 0, 0 ], [ 7.03740015, 4.06304487, 2.8730065799999998 ], [ 4.6916001, 2.70869658, 1.91533772 ], [ 2.34580005, 1.35434829, 0.95766886 ] ]
[{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Au", "Cu", "Pt", "Er" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ -1.9943209, 0, 0 ], [ 0, -1.9943209, 0 ], [ 0, 0, -1.9943209 ] ]
-20.510982
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
1.089699
pbe
true
d5fb587cab30c5b322c722d883c27e9b_216_Er1Cu1Pt1Au1
[ "Au", "Cu", "F", "Hg" ]
12
A8B2CD
Au2CuF8Hg
Cu1 Hg1 Au2 F8
4
[ 1, 1, 1 ]
3
[ [ 6.24079366, 0.92966035, 0 ], [ -1.93471569, 6.00571803, 0 ], [ -2.15303898, -3.46768919, 4.81158276 ] ]
agm004890428
[ [ -0.9673578425, 3.0028590150000003, 2.40579138 ], [ 0, 0, 0 ], [ 3.120396832499999, 0.4648301750000001, 2.40579138 ], [ 2.153038985, 3.4676891899999998, 0 ], [ 1.4567863791318265, -0.5567897472639507, 1.5313326451436342 ], [ 0.34359394309931657, 2.5713399891962028, 1.0644329653787905 ], [ -0.0008340071574896521, -2.0192901119887448, 3.7471497946212096 ], [ 2.9426063116465024, -1.4793142466473386, 3.2802501148563663 ], [ 3.9624840291129138, 4.364038390803796, 1.0644329653787905 ], [ 4.7840072840507695, 1.4864500972639505, 1.5313326451436342 ], [ 3.2981873551709007, 2.408974596647339, 3.2802501148563663 ], [ 0.0008340149452593152, 2.0192901119887443, 3.7471497946212096 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Cu", "Hg", "Au", "Au", "F", "F", "F", "F", "F", "F", "F", "F" ]
2023-11-16 06:57:59
[ 0.16666666666666666, 0.08333333333333333, 0.6666666666666666, 0.08333333333333333 ]
[ [ 1.995341, -0.10002005, 0 ], [ -0.10002005, 1.8963495, 0 ], [ 0, 0, 2.057442 ] ]
-37.506612
[ -0.134, 0.055, 0.555, 0.077, 0.109, 0, 0, 0.109, 0, 0.109, 0.109, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00199717, 0.00487075, -0.00087251 ], [ 0.00170025, 0.00443203, 0.00089335 ], [ 0.00321816, 0.00348957, -0.00089335 ], [ 0.00347968, 0.00395028, 0.00087251 ], [ -0.00170025, -0.00443203, 0.00089335 ], [ -0.00199717, -0.00487075, -0.00087251 ], [ -0.00347968, -0.00395028, 0.00087251 ], [ -0.00321816, -0.00348957, -0.00089335 ] ]
1.028703
7.927677
pbe
true
935f99c20f54b2da741e4f9e22304089_119_Cu1Hg1Au2F8
[ "Au", "Dy", "Ga", "Mg" ]
6
A2B2CD
Au2DyGa2Mg
Dy1 Mg1 Ga2 Au2
4
[ 1, 1, 1 ]
3
[ [ 4.49784429, 0, 0 ], [ -2.24892214, 3.89524742, 0 ], [ 0, 0, 6.71725929 ] ]
agm004753678
[ [ 0, 0, 0 ], [ 0, 0, 3.358629645 ], [ 2.2489221691558883, 1.2984157936825085, 1.7736350844753492 ], [ -1.9155888181303833e-8, 2.5968316263174915, 4.94362420552465 ], [ 2.2489221691558883, 1.2984157936825085, 4.883505272259894 ], [ -1.9155888181303833e-8, 2.5968316263174915, 1.8337540177401062 ] ]
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Dy", "Mg", "Ga", "Ga", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]
[ [ 3.3971798, 0, 0 ], [ 0, 3.3971798, 0 ], [ 0, 0, 3.718113 ] ]
-22.525124
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00265418 ], [ 0, 0, 0.00265418 ], [ 0, 0, 0.00376525 ], [ 0, 0, -0.00376525 ] ]
0
3.013442
pbe
true
135bec2024d9c739007746d9696e36ac_164_Dy1Mg1Ga2Au2
[ "Au", "Dy", "In", "Pm" ]
4
ABCD
AuDyInPm
Pm1 Dy1 In1 Au1
4
[ 1, 1, 1 ]
3
[ [ 3.64753305, 0, 0 ], [ 0, 3.64753305, 0 ], [ 0, 0, 7.81317019 ] ]
agm005211131
[ [ 0, 0, 6.590572975575586 ], [ 0, 0, 2.9728197650720753 ], [ 1.823766525, 1.823766525, 0.916233279206882 ], [ 1.823766525, 1.823766525, 4.583853501526155 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Pm", "Dy", "In", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 2.7979183, 0, 0 ], [ 0, 2.7979183, 0 ], [ 0, 0, 2.676508 ] ]
-18.004292
[ 0, 0, 0, 0 ]
[ [ 0, 0, -0.00430755 ], [ 0, 0, 0.00306025 ], [ 0, 0, 0.00013989 ], [ 0, 0, 0.0011074 ] ]
-0.000009
2.408014
pbe
true
bc928079a2ad95ad32db8a42d949ce30_99_Pm1Dy1In1Au1
[ "Au", "Dy", "Nd", "Te" ]
4
ABCD
AuDyNdTe
Nd1 Dy1 Te1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.22933535, 0, 0 ], [ 2.11466768, 3.66271186, 0 ], [ 2.11466768, 1.22090395, 7.57136074 ] ]
agm005213544
[ [ 4.22933533379251, 2.441807892851774, 3.6475477832369734 ], [ 6.3440030300645205, 3.6627118599354804, 0.1465505770609734 ], [ 6.34400305367789, 3.6627118696778256, 5.749419685532649 ], [ 2.1146676774650803, 1.22090395253492, 1.8135230641694045 ] ]
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Nd", "Dy", "Te", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 0.9077565, 0, 0 ], [ 0, 0.9077565, 0 ], [ 0, 0, 0.8075634 ] ]
-19.988573
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.0012029 ], [ 0, 0, -0.0036411 ], [ 0, 0, -0.0009269 ], [ 0, 0, 0.0033651 ] ]
-0.000017
3.563119
pbe
true
9e3f1ba021e3c33faaac8e91a45899c8_160_Nd1Dy1Te1Au1
[ "Au", "Er", "Mg", "Pm" ]
4
ABCD
AuErMgPm
Pm1 Er1 Mg1 Au1
4
[ 1, 1, 1 ]
3
[ [ 3.72251352, 0, 0 ], [ 0, 3.72251352, 0 ], [ 0, 0, 7.37123872 ] ]
agm005211086
[ [ 0, 0, 6.396112365921027 ], [ 0, 0, 2.4897900102816353 ], [ 1.86125676, 1.86125676, 4.370120032490307 ], [ 1.86125676, 1.86125676, 0.9554309939182304 ] ]
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Pm", "Er", "Mg", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 1.8466388, 0, 0 ], [ 0, 1.8466388, 0 ], [ 0, 0, 1.6830341 ] ]
-16.018594
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00075338 ], [ 0, 0, -0.0038131 ], [ 0, 0, 0.0090998 ], [ 0, 0, -0.00604008 ] ]
0.000262
3.553651
pbe
true
3706e6c39475943a8aca0b9747a6d20b_99_Pm1Er1Mg1Au1
[ "Au", "Er", "Sc", "Zn" ]
8
A4B2CD
Au4ErScZn2
Er1 Sc1 Zn2 Au4
4
[ 1, 1, 1 ]
3
[ [ 4.73752961, 0, 0 ], [ 2.3687648, 4.10282099, 0 ], [ 2.3687648, 1.36760699, 7.7080466 ] ]
agm004802070
[ [ 0, 0, 0 ], [ 4.737529605000001, 2.73521399, 3.8540233 ], [ 7.1062944311864955, 4.102820998673764, 5.783701240399406 ], [ 2.368764778813505, 1.367606981326236, 1.924345359600594 ], [ 4.73752962747704, 2.7352140012548554, 6.65344862189052 ], [ 7.10629443239184, 4.102821001084452, 2.9964469240902862 ], [ 2.368764777608161, 1.367606978915548, 4.711599675909714 ], [ 4.737529582522959, 2.7352139787451444, 1.0545979781094799 ] ]
[{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Er", "Sc", "Zn", "Zn", "Au", "Au", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.5, 0.125, 0.125, 0.25 ]
[ [ 4.6011586, 0, 0 ], [ 0, 4.6011586, 0 ], [ 0, 0, 4.721174 ] ]
-31.56178
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00051634 ], [ 0, 0, 0.00051634 ], [ 0, 0, -0.0031544 ], [ 0, 0, 0.00485728 ], [ 0, 0, -0.00485728 ], [ 0, 0, 0.0031544 ] ]
-0.000015
3.437463
pbe
true
b4b9e15a5e2887766d52f76eab07baaa_166_Er1Sc1Zn2Au4
[ "Au", "Fe", "K", "Ni" ]
5
A2BCD
AuFeK2Ni
K2 Fe1 Ni1 Au1
4
[ 1, 1, 1 ]
3
[ [ 6.26956709, 0, 0 ], [ 0, 4.35409633, 0 ], [ 0, 0, 6.26956709 ] ]
agm001525007
[ [ 0, 2.177048165, 0 ], [ 0, 0, 3.134783545 ], [ 3.134783545, 0, 0 ], [ 3.134783545, 2.177048165, 3.134783545 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Ni", "K", "K", "Au", "Fe" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ -0.382188, 0, 0 ], [ 0, -0.71582764, 0 ], [ 0, 0, -0.382188 ] ]
-15.899973
[ 0.839, -0.005, -0.002, 0.001, 2.939 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
3.707569
4.77241
pbe
true
e13bc5ef06f0d5d55bab3a213b14d14d_123_K2Fe1Ni1Au1
[ "Au", "Fe", "Sb", "Te" ]
5
A2BCD
AuFeSb2Te
Fe1 Sb2 Te1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.8140932, 0, 0 ], [ 0, 4.8140932, 0 ], [ 0, 0, 5.24675762 ] ]
agm001783818
[ [ 0, 2.4070466, 0 ], [ 2.4070466, 0, 0 ], [ 0, 0, 2.62337881 ], [ 2.4070466, 2.4070466, 2.62337881 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Sb", "Sb", "Te", "Au", "Fe" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ 1.7636874, 0, 0 ], [ 0, 1.7636874, 0 ], [ 0, 0, 1.998658 ] ]
-20.842551
[ -0.002, -0.002, 0.001, -0.002, 0.066 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.055097
3.561614
pbe
true
ee06547331d94e05b8a271a3f238cff6_123_Fe1Sb2Te1Au1
[ "Au", "Ga", "Lu", "Na" ]
4
ABCD
AuGaLuNa
Na1 Lu1 Ga1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.9218227, 0, 0 ], [ 2.46091135, 4.26242349, 0 ], [ 2.46091135, 1.42080783, 4.0186514 ] ]
agm001360491
[ [ 7.38273405, 4.26242349, 3.0139885500000005 ], [ 2.46091135, 1.42080783, 1.00466285 ], [ 0, 0, 0 ], [ 4.9218227, 2.84161566, 2.0093257 ] ]
[{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}]
[ "Na", "Lu", "Au", "Ga" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 2.2514625, 0, 0 ], [ 0, 2.2514625, 0 ], [ 0, 0, 2.2514625 ] ]
-13.715583
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000016
2.346148
pbe
true
63fa4e1a128f91943416f2e0d2e205e3_216_Na1Lu1Ga1Au1
[ "Au", "Ge", "Hf", "In" ]
9
A3B3C2D
AuGe2Hf3In3
Hf3 In3 Ge2 Au1
4
[ 1, 1, 1 ]
3
[ [ 3.88295827, 0, 0 ], [ 0, 7.38686097, 0 ], [ 0, -3.69343049, 6.39720927 ] ]
agm002373856
[ [ 0, 5.159561424829246, 3.857795980189987 ], [ 0, 4.454599084311073, 0 ], [ 0, 1.4661309408596814, 2.5394132898100135 ], [ 1.941479135, -4.0267638306788905e-8, 4.264806201324031 ], [ 1.941479135, 3.693430520267638, 2.132403068675969 ], [ 0, 0, 0 ], [ 1.941479135, 2.7081230613618748, 4.690606753330568 ], [ 1.941479135, 1.970614839943981, 0 ], [ 1.941479135, 6.401553548694144, 1.7066025166694319 ] ]
[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Hf", "Hf", "Hf", "Ge", "Ge", "Au", "In", "In", "In" ]
2023-11-16 06:57:59
[ 0.1111111111111111, 0.2222222222222222, 0.3333333333333333, 0.3333333333333333 ]
[ [ 3.0445046, 0, 0 ], [ 0, 3.1483755, 0 ], [ 0, 0, 3.1483755 ] ]
-51.648651
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.0011265, -0.00195115 ], [ 0, -0.00225299, 0 ], [ 0, 0.0011265, 0.00195115 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00024255, -0.00042011 ], [ 0, 0.00048511, 0 ], [ 0, -0.00024255, 0.00042011 ] ]
0
5.286423
pbe
true
61dba360f401f05696a24c5dfe4235bd_189_Hf3In3Ge2Au1
[ "Au", "Ge", "Nd", "Pm" ]
4
ABCD
AuGeNdPm
Pm1 Nd1 Ge1 Au1
4
[ 1, 1, 1 ]
3
[ [ 5.22871467, 0, 0 ], [ 2.61435734, 4.52819974, 0 ], [ 2.61435734, 1.50939991, 4.26922765 ] ]
agm001288037
[ [ 5.228714675, 3.018799825, 2.134613825 ], [ 7.8430720125, 4.5281997375, 3.2019207375 ], [ 2.6143573375, 1.5093999125, 1.0673069125 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Nd", "Ge", "Au", "Pm" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 1.9898384, 0, 0 ], [ 0, 1.9898384, 0 ], [ 0, 0, 1.9898384 ] ]
-20.312317
[ 0.208, -0.025, 0.047, 0.222 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.812776
2.794562
pbe
true
a91027988b3f59370462555828083ec3_216_Pm1Nd1Ge1Au1
[ "Au", "Ge", "Pr", "Sc" ]
4
ABCD
AuGePrSc
Pr1 Sc1 Ge1 Au1
4
[ 1, 1, 1 ]
3
[ [ 5.06636341, 0, 0 ], [ 2.53318171, 4.38759942, 0 ], [ 2.53318171, 1.46253314, 4.13666841 ] ]
agm001287837
[ [ 0, 0, 0 ], [ 5.066363415, 2.92506628, 2.068334205 ], [ 2.5331817075, 1.46253314, 1.0341671025 ], [ 7.5995451224999995, 4.38759942, 3.1025013075000003 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Pr", "Sc", "Ge", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 2.6646142, 0, 0 ], [ 0, 2.6646142, 0 ], [ 0, 0, 2.6646142 ] ]
-21.65514
[ 0.14, 0.325, -0.024, 0.037 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.746091
3.701092
pbe
true
985dd9a82d42d824863f13cf1ba70829_216_Pr1Sc1Ge1Au1
[ "Au", "H", "Rh", "Zr" ]
5
A2BCD
AuHRh2Zr
Zr1 H1 Rh2 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.07765069, 0, 0 ], [ 0, 4.07765069, 0 ], [ 0, 0, 4.10823716 ] ]
agm001621147
[ [ 0, 2.038825345, 0 ], [ 2.038825345, 0, 0 ], [ 2.038825345, 2.038825345, 2.05411858 ], [ 0, 0, 2.05411858 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Rh", "Rh", "Au", "Zr", "H" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ 11.46168, 0, 0 ], [ 0, 11.46168, 0 ], [ 0, 0, 10.742401 ] ]
-32.372435
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0
1.06402
pbe
true
8cac17ec87e269eadd7215f289c00c2c_123_Zr1H1Rh2Au1
[ "Au", "I", "Ir", "Rh" ]
8
ABCD
AuIIrRh
Ir2 Rh2 Au2 I2
4
[ 1, 1, 1 ]
3
[ [ 5.05457368, 0, 0 ], [ 0, 2.88404914, 0 ], [ 0, 0, 10.53838334 ] ]
agm002127858
[ [ 0, 0, 1.4551922419685663 ], [ 2.52728684, 1.44202457, 6.724383911968566 ], [ 0, 1.44202457, 9.756904781149796 ], [ 2.52728684, 0, 4.487713111149796 ], [ 0, 0, 7.117777757465096 ], [ 2.52728684, 1.44202457, 1.848586087465097 ], [ 0, 0, 4.04279689873634 ], [ 2.52728684, 1.44202457, 9.31198856873634 ] ]
[{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Ir", "Ir", "Rh", "Rh", "Au", "Au", "I", "I" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 5.743187, 0, 0 ], [ 0, 5.9985266, 0 ], [ 0, 0, 5.6026206 ] ]
-37.16766
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.00025956 ], [ 0, 0, -0.00025956 ], [ 0, 0, -0.00254281 ], [ 0, 0, -0.00254281 ], [ 0, 0, 0.00333566 ], [ 0, 0, 0.00333566 ], [ 0, 0, -0.00053328 ], [ 0, 0, -0.00053328 ] ]
0.000013
8.092251
pbe
true
af8410c0133d6732b2ec7ea57d3465d7_44_Ir2Rh2Au2I2
[ "Au", "In", "Na", "Rb" ]
5
A2BCD
AuInNaRb2
Rb2 Na1 In1 Au1
4
[ 1, 1, 1 ]
3
[ [ 6.73823575, 0, 0 ], [ 0, 6.73823575, 0 ], [ 0, 0, 5.32497973 ] ]
agm001626224
[ [ 3.369117875, 3.369117875, 2.662489865 ], [ 0, 0, 0 ], [ 0, 3.369117875, 0 ], [ 3.369117875, 0, 0 ], [ 0, 0, 2.662489865 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Na", "Au", "Rb", "Rb", "In" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ 1.3964165, 0, 0 ], [ 0, 1.3964165, 0 ], [ 0, 0, 1.4861497 ] ]
-9.61493
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000024
3.677065
pbe
true
47c24d15cbe58ce045cd68a71d3c6204_123_Rb2Na1In1Au1
[ "Au", "Li", "Nd", "Tb" ]
4
ABCD
AuLiNdTb
Li1 Tb1 Nd1 Au1
4
[ 1, 1, 1 ]
3
[ [ 3.74776348, 0, 0 ], [ 0, 5.12527071, 0 ], [ 0, 0, 5.16906909 ] ]
agm005214884
[ [ 0, 2.562635355, 2.584534545 ], [ 1.87388174, 2.562635355, 0 ], [ 1.87388174, 0, 2.584534545 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Li", "Tb", "Nd", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 1.1014854, 0, 0 ], [ 0, 1.4225345, 0 ], [ 0, 0, 1.399661 ] ]
-16.097068
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000073
3.704014
pbe
true
64cd5a81e88a948642c7816432a9a028_47_Li1Tb1Nd1Au1
[ "Au", "Mg", "Pu", "Sn" ]
10
A6B2CD
Au6MgPu2Sn
Pu2 Mg1 Sn1 Au6
4
[ 1, 1, 1 ]
3
[ [ 6.77969084, -1.0290423, 1.59707748 ], [ -0.95184793, 6.65194808, -1.50408061 ], [ 4.0202694, 1.8124792, 5.50499496 ] ]
agm004942367
[ [ 3.0979213305054034, 5.683096135127539, 2.070270343283668 ], [ 6.750190979494597, 1.7522888448724612, 3.5277214867163327 ], [ 2.9139214549999997, 2.81145289, 0.04649843500000006 ], [ 0, 0, 0 ], [ 1.4586462926235806, 5.072271243912828, -0.5996682317020925 ], [ 5.199393658972223, 3.280966655436521, 1.3404413442568186 ], [ 2.9770421521593646, 1.9689270066455848, 2.6748841700500434 ], [ 8.389466017376419, 2.3631137360871723, 6.197660061702093 ], [ 4.648718651027776, 4.154418324563479, 4.257550485743182 ], [ 6.871070157840635, 5.466457973354415, 2.923107659949957 ] ]
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Pu", "Pu", "Mg", "Sn", "Au", "Au", "Au", "Au", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.6, 0.1, 0.2, 0.1 ]
[ [ 3.687372, -1.7713257, 1.0227252 ], [ -1.771326, 2.290367, -1.8043678 ], [ 1.0227255, -1.8043674, 5.0372458 ] ]
-56.751423
[ -5.439, -5.439, -0.012, 0.027, -0.03, -0.033, -0.031, -0.03, -0.033, -0.031 ]
[ [ 0.00222239, -0.00835765, 0.00552774 ], [ -0.00222239, 0.00835765, -0.00552774 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00710372, -0.00861661, 0.00310023 ], [ 0.01555131, -0.01295397, -0.01186274 ], [ 0.00071916, 0.00806833, 0.00813883 ], [ -0.00710372, 0.00861661, -0.00310023 ], [ -0.01555131, 0.01295397, 0.01186274 ], [ -0.00071916, -0.00806833, -0.00813883 ] ]
-11.885436
27.409372
pbe
true
79d897326b7c2c0faae6bf22ceae91e7_2_Pu2Mg1Sn1Au6
[ "Au", "N", "P", "Pa" ]
11
A6B2C2D
AuN6P2Pa2
Pa2 P2 Au1 N6
4
[ 1, 1, 1 ]
3
[ [ 6.15847417, 0.00840526, 0.00579041 ], [ 3.08069529, 4.90739532, -0.26757135 ], [ -0.00008972, -2.96533529, 5.93277077 ] ]
agm004576275
[ [ 6.160489294178086, -0.7766649116257095, 4.7213772587803335 ], [ 3.078590445821913, 2.7271302016257093, 0.9496125712196675 ], [ 3.0789363830447387, 0.7373966874039936, 4.007594239793346 ], [ 6.1601433569552615, 1.2130686025960062, 1.6633955902066544 ], [ 3.079192225, -1.478465015, 2.9692805900000003 ], [ 4.369388938969741, 0.5086816018005734, 4.993864097951125 ], [ 1.2934164228709226, 1.4351238923364356, 0.6732927044804174 ], [ 3.0794373008397353, 2.139964689416995, 3.1853215772292516 ], [ 7.9456633171290765, 0.5153413976635642, 4.997697125519583 ], [ 6.159642439160264, -0.18949939941699495, 2.4856682527707488 ], [ 4.869690801030258, 1.4417836881994261, 0.6771257320488758 ] ]
[{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Pa", "Pa", "P", "P", "Au", "N", "N", "N", "N", "N", "N" ]
2023-11-16 06:57:59
[ 0.09090909090909091, 0.5454545454545454, 0.18181818181818182, 0.18181818181818182 ]
[ [ 0.47114328, -0.04877389, 0.00757545 ], [ -0.04877371, 0.429159, -0.02423255 ], [ 0.00757566, -0.02423273, 0.5845065 ] ]
-91.325348
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00041479, 0.00361786, -0.00034422 ], [ 0.00041479, -0.00361786, 0.00034422 ], [ -0.00058649, 0.00345492, 0.0000977 ], [ 0.00058649, -0.00345492, -0.0000977 ], [ 0, 0, 0 ], [ -0.00023922, 0.00152691, -0.00092497 ], [ -0.0012508, -0.00026526, 0.00183136 ], [ 0.00010191, -0.00057736, 0.00411448 ], [ 0.0012508, 0.00026526, -0.00183136 ], [ -0.00010191, 0.00057736, -0.00411448 ], [ 0.00023922, -0.00152691, 0.00092497 ] ]
-0.000572
4.642918
pbe
true
335beeb85cb8029d3766d6f66ded2c7a_12_Pa2P2Au1N6
[ "Au", "N", "Sc", "Se" ]
5
A2BCD
AuNScSe2
Sc1 Au1 Se2 N1
4
[ 1, 1, 1 ]
3
[ [ 5.23338481, 0, 0 ], [ 0, 5.23338481, 0 ], [ 0, 0, 3.89189592 ] ]
agm001796949
[ [ 2.616692405, 2.616692405, 1.94594796 ], [ 0, 0, 0 ], [ 0, 2.616692405, 0 ], [ 2.616692405, 0, 0 ], [ 0, 0, 1.94594796 ] ]
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Sc", "Au", "Se", "Se", "N" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ 0.30424652, 0, 0 ], [ 0, 0.30424652, 0 ], [ 0, 0, 0.29909563 ] ]
-22.788307
[ 0.188, 0.185, 0.065, 0.065, 0.838 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.794917
2.209091
pbe
true
45798f6fc4de973b9e010b9e79a74483_123_Sc1Au1Se2N1
[ "Au", "Na", "O", "Pt" ]
14
A4BCD
AuNaO4Pt
Na2 Pt2 Au2 O8
4
[ 1, 1, 1 ]
3
[ [ 6.29562384, 0, 0 ], [ -3.14781192, 5.98098281, -0.02964455 ], [ 0, -3.25537451, 5.35356167 ] ]
agm005059122
[ [ 3.1478118885218813, 3.848611256227296, 0.5069801174055149 ], [ 3.1478119131758325e-8, -1.123002956227295, 4.816937002594486 ], [ 3.14781192, -1.627687255, 2.676780835 ], [ 3.14781192, 0, 0 ], [ 1.57390596, 1.36280415, 2.66195856 ], [ -1.57390596, 1.36280415, 2.66195856 ], [ 3.14781192, 0.23145216831877954, 3.503494488480618 ], [ -1.2750152688314713, 4.957582504096072, 1.1813230269769903 ], [ 1.2750121210195509, 4.957579778487771, 1.1813177030598703 ], [ 3.14781192, 1.589420674553181, 1.2702742793429456 ], [ 5.31174088058151e-17, 1.1361876254468195, 4.053642840657054 ], [ 4.422827188831471, -2.2319742040960713, 4.14259409302301 ], [ 1.8727997989804488, -2.2319714784877718, 4.14259941694013 ], [ 5.31174088058151e-17, 2.494156131681221, 1.8204226315193826 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Na", "Na", "Pt", "Pt", "Au", "Au", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]
[ [ 0.81599015, 0, 0 ], [ 0, 1.0697149, 0.09599124 ], [ 0, 0.09599124, 0.9702245 ] ]
-69.425435
[ 0, 0, 0.016, 0.016, 0.095, 0.095, 0.053, 0.003, 0.003, 0.053, 0.053, 0.003, 0.003, 0.053 ]
[ [ 0, -0.00084315, -0.0005127 ], [ 0, 0.00084315, 0.0005127 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.0005815, -0.00013103 ], [ -0.0022612, -0.00050966, -0.00030991 ], [ 0.0022612, -0.00050966, -0.00030991 ], [ 0, 0.00015122, 0.00057658 ], [ 0, -0.00015122, -0.00057658 ], [ 0.0022612, 0.00050966, 0.00030991 ], [ -0.0022612, 0.00050966, 0.00030991 ], [ 0, -0.0005815, 0.00013103 ] ]
0.489251
8.28821
pbe
true
b9e3b42e18ee3d3438b38d53be289b11_74_Na2Pt2Au2O8
[ "Au", "Nd", "Sm", "Te" ]
4
ABCD
AuNdSmTe
Nd1 Sm1 Te1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.27947046, 0, 0 ], [ 2.13973523, 3.70613013, 0 ], [ 2.13973524, 1.23537672, 7.61700811 ] ]
agm005213541
[ [ 4.279470443436072, 2.4707534124796577, 3.681623666237594 ], [ 6.419205711566187, 3.706130142522603, 0.12860244195591491 ], [ 6.419205697535744, 3.7061301375357445, 5.739982620968709 ], [ 2.139735232461995, 1.2353767124619948, 1.875303435837783 ] ]
[{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
[ "Nd", "Sm", "Te", "Au" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 0.78887266, 0, 0 ], [ 0, 0.78887266, 0 ], [ 0, 0, 0.74522537 ] ]
-20.135573
[ 0, 0, 0, 0 ]
[ [ 0, 0, -0.00108777 ], [ 0, 0, 0.0034306 ], [ 0, 0, -0.00157034 ], [ 0, 0, -0.0007725 ] ]
0.000003
3.897287
pbe
true
17e7f266cac1908cdddc704b6dee4f53_160_Nd1Sm1Te1Au1
[ "Au", "Ni", "Sn", "Th" ]
4
ABCD
AuNiSnTh
Th1 Ni1 Sn1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.94400939, 0, 0 ], [ 2.47200469, 4.28163773, 0 ], [ 2.47200469, 1.42721258, 4.03676676 ] ]
agm001333635
[ [ 4.944009385, 2.854425155, 2.01838338 ], [ 0, 0, 0 ], [ 2.4720046925, 1.4272125775, 1.00919169 ], [ 7.4160140775, 4.2816377325, 3.02757507 ] ]
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Ni", "Au", "Sn", "Th" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ -2.429871, 0, 0 ], [ 0, -2.429871, 0 ], [ 0, 0, -2.429871 ] ]
-22.314579
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000003
2.445895
pbe
true
8b01cdb95e65597979046df6f6010f8a_216_Th1Ni1Sn1Au1
[ "Au", "Pb", "Sb", "Sn" ]
8
A4B2CD
Au4PbSb2Sn
Sn1 Sb2 Pb1 Au4
4
[ 1, 1, 1 ]
3
[ [ 5.83915282, -0.1416221, 0 ], [ -0.77500533, 5.78922527, 0 ], [ -2.53207375, -2.82380159, 5.78518394 ] ]
agm004820334
[ [ 2.218562957962354, 2.4741702762359252, 0 ], [ -0.7084289869902028, 2.5367114254620313, 2.89259197 ], [ 2.598650088009797, -0.4287122595379691, 2.89259197 ], [ 4.749351422329391, 5.296538499551379, 0 ], [ 2.603829630381014, -0.4229975778142263, 5.78518394 ], [ -0.7033106917234548, 2.54248102683242, 5.78518394 ], [ -0.321953077947092, -0.3590462611339782, 2.954252427395059 ], [ 2.210120667159491, 2.4647553239726046, 2.8309315126049404 ] ]
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Sn", "Sb", "Sb", "Pb", "Au", "Au", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.5, 0.125, 0.25, 0.125 ]
[ [ 4.248856, 0.00872583, 0 ], [ 0.00872583, 4.250763, 0 ], [ 0, 0, 4.6793404 ] ]
-29.542405
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00558432, -0.00622771, 0 ], [ 0.00097427, 0.00108652, 0 ], [ 0.00097427, 0.00108652, 0 ], [ -0.00213215, -0.0023778, 0 ], [ 0.00129913, 0.00095973, 0 ], [ 0.00081295, 0.00139569, 0 ], [ 0.00182793, 0.00203853, -0.00264316 ], [ 0.00182793, 0.00203853, 0.00264316 ] ]
0
4.231798
pbe
true
1dcb3fab6b12f4a60919aec3da2a7dec_42_Sn1Sb2Pb1Au4
[ "Au", "P", "Rb", "Se" ]
8
A4B2CD
Au2PRbSe4
Rb1 P1 Au2 Se4
4
[ 1, 1, 1 ]
3
[ [ 6.49625728, 0, 0 ], [ 3.24812864, 6.14506475, -0.5641637 ], [ 3.24812864, 0.11980106, 6.16974466 ] ]
agm004774202
[ [ 0, 0, 0 ], [ 3.24812864, 3.1324329050000004, 2.80279048 ], [ 6.49625728, 4.136589011447818, 1.6805333394242967 ], [ 6.49625728, 2.128276798552182, 3.925047620575703 ], [ 8.529187620550022, 3.275581293792936, 4.709455290444748 ], [ 4.463326939449978, 1.221642845281402, 2.8716636107554128 ], [ 8.529187620550022, 2.9892845162070647, 0.8961256695552514 ], [ 4.463326939449978, 5.043222964718598, 2.733917349244588 ] ]
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Rb", "P", "Au", "Au", "Se", "Se", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.25, 0.125, 0.125, 0.5 ]
[ [ 1.5020462, 0, 0 ], [ 0, 1.3391318, -0.06041792 ], [ 0, -0.06041792, 1.3525959 ] ]
-29.825403
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00082607, 0.00092323 ], [ 0, 0.00082607, -0.00092323 ], [ 0.00159784, 0.00275522, -0.00176527 ], [ -0.00159784, 0.00144931, -0.00293376 ], [ 0.00159784, -0.00275522, 0.00176527 ], [ -0.00159784, -0.00144931, 0.00293376 ] ]
0
-0.000353
pbe
true
a302a32801eee950fcc05e507d8f00e0_23_Rb1P1Au2Se4
[ "Au", "Pt", "Sc", "Tb" ]
4
ABCD
AuPtScTb
Tb1 Sc1 Pt1 Au1
4
[ 1, 1, 1 ]
3
[ [ 4.8990475, 0, 0 ], [ 2.44952375, 4.24269959, 0 ], [ 2.44952375, 1.4142332, 4.00005553 ] ]
agm001300597
[ [ 0, 0, 0 ], [ 4.8990475, 2.828466395, 2.000027765 ], [ 2.44952375, 1.4142331975, 1.0000138825 ], [ 7.34857125, 4.242699592499999, 3.0000416475 ] ]
[{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Sc", "Tb", "Au", "Pt" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 3.0917675, 0, 0 ], [ 0, 3.0917675, 0 ], [ 0, 0, 3.0917675 ] ]
-24.214089
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000009
2.666672
pbe
true
5443b30f4b588fbc16e8acdb8e44a902_216_Tb1Sc1Pt1Au1
[ "Au", "Se", "Sm", "Te" ]
12
A6B3C2D
AuSe2Sm6Te3
Sm6 Te3 Au1 Se2
4
[ 1, 1, 1 ]
3
[ [ 7.46647743, 0.00449231, 0.00183734 ], [ -3.72753034, 6.46945306, 0.00183734 ], [ -1.24524381, -2.15612583, 7.1525401 ] ]
agm004603913
[ [ 3.733399462945421, 2.1760434037571224, 5.525316535661131 ], [ 2.5003655494480532, 4.329355185466232, 1.6400492418559458 ], [ -1.2396961829454214, 2.1417761362428784, 1.6308982443388702 ], [ 0.019023506157696893, 4.321235301491202, 5.525316535661131 ], [ -0.0066622694480525674, -0.011535645466232012, 5.516165538144055 ], [ 2.4746797738423036, -0.003415761491201996, 1.6308982443388702 ], [ -2.461018247531723, 4.300344167896573, 3.57810739 ], [ 4.954721527531723, 0.017475372103427533, 3.57810739 ], [ 1.24685164, 2.15890977, 3.57810739 ], [ 0, 0, 0 ], [ 0.015317799430875183, 4.3078174052990805, 0.0018373400000000002 ], [ 3.7236292905691255, 2.16612796470092, 0.0018373400000000002 ] ]
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]
[ "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Te", "Te", "Te", "Au", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.08333333333333333, 0.16666666666666666, 0.5, 0.25 ]
[ [ 0.5420803, 0.02337216, -0.01361482 ], [ 0.02337216, 0.5690506, -0.02357391 ], [ -0.01361485, -0.02357395, 0.6231352 ] ]
-65.499851
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00043795, 0.00077052, -0.00390074 ], [ 0.00017004, 0.00029441, 0.00143267 ], [ 0.00043795, -0.00077052, 0.00390074 ], [ 0.00088626, 0.00000574, -0.00390074 ], [ -0.00017004, -0.00029441, -0.00143267 ], [ -0.00088626, -0.00000574, 0.00390074 ], [ 0.00244323, -0.00141106, 0 ], [ -0.00244323, 0.00141106, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00229209, 0.00132377, 0 ], [ 0.00229209, -0.00132377, 0 ] ]
-0.000003
5.238329
pbe
true
8b6282f19c2d0975012b3bacc18ebc39_12_Sm6Te3Au1Se2
[ "Au", "Si", "Sm", "Y" ]
4
ABCD
AuSiSmY
Sm1 Y1 Si1 Au1
4
[ 1, 1, 1 ]
3
[ [ 5.10555515, 0, 0 ], [ 2.55277758, 4.42154046, 0 ], [ 2.55277758, 1.47384682, 4.16866832 ] ]
agm001305029
[ [ 0, 0, 0 ], [ 7.658332732499999, 4.42154046, 3.12650124 ], [ 2.5527775774999997, 1.47384682, 1.04216708 ], [ 5.105555154999999, 2.94769364, 2.08433416 ] ]
[{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
[ "Y", "Si", "Au", "Sm" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 2.391459, 0, 0 ], [ 0, 2.391459, 0 ], [ 0, 0, 2.391459 ] ]
-22.498442
[ 0.153, -0.018, 0.034, 0.145 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.530104
3.665366
pbe
true
d698e15e7b9141c03b61fe8188689eec_216_Sm1Y1Si1Au1
[ "B", "Ba", "Cd", "Te" ]
5
A2BCD
BBa2CdTe
Ba2 Cd1 B1 Te1
4
[ 1, 1, 1 ]
3
[ [ 6.00164084, 0, 0 ], [ 0, 4.68689255, 0 ], [ 0, 0, 6.00164084 ] ]
agm001578221
[ [ 0, 0, 0 ], [ 0, 2.343446275, 0 ], [ 0, 0, 3.00082042 ], [ 3.00082042, 0, 0 ], [ 3.00082042, 2.343446275, 3.00082042 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "B", "Te", "Ba", "Ba", "Cd" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ 1.7400033, 0, 0 ], [ 0, 1.0633746, 0 ], [ 0, 0, 1.7400033 ] ]
-14.578093
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
4.114347
pbe
true
c48afb8ca2ff64391f8c8174752a8165_123_Ba2Cd1B1Te1
[ "B", "Ba", "O", "Ta" ]
11
A6B2C2D
B2Ba2O6Ta
Ba2 Ta1 B2 O6
4
[ 1, 1, 1 ]
3
[ [ 5.02706171, -0.09865427, -0.02164098 ], [ -2.60406677, 4.70767101, -0.03200157 ], [ -2.5148903, -1.25291623, 6.410318 ] ]
agm002256720
[ [ -2.5510053843388762, 2.087784667047033, 5.193700436653866 ], [ 2.30481683052681, 1.1487872826741523, 0.9180808808272045 ], [ -0.03046328851529551, 0.3583988562430526, 4.405443220759082 ], [ -0.10839943355692556, 3.001114478015471, 2.019726598997313 ], [ -2.558168014937933, 0.7197706387895426, 5.529825336969465 ], [ 1.2493757949733353, 0.730338541498394, 1.8580639728710526 ], [ -3.7621316762668346, 2.6861166889134505, 4.752583877620284 ], [ 2.4253474563392476, 2.697114495885009, 0.805002881098431 ], [ 3.6467866024696547, 0.5857637323750186, 1.2609090989569531 ], [ -1.3493133551846013, 2.754667848460908, 4.944853879042347 ], [ 0.27367235800592543, 0.0106548305799528, 0.0951870017772425 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
[ "B", "B", "Ba", "Ba", "O", "O", "O", "O", "O", "O", "Ta" ]
2023-11-16 06:57:59
[ 0.18181818181818182, 0.18181818181818182, 0.5454545454545454, 0.09090909090909091 ]
[ [ 0.47396952, -0.02144655, 0.05327787 ], [ -0.02144636, 0.47829792, 0.10736566 ], [ 0.05327775, 0.10736573, 0.62136227 ] ]
-84.441126
[ 0.03, -0.01, 0.012, 0.061, 0.013, 0.011, 0.01, 0.025, 0.012, 0.011, 0.495 ]
[ [ 0.00103155, 0.00417948, -0.00152194 ], [ 0.00238826, -0.00032292, 0.00082489 ], [ 0.00173997, 0.00002451, 0.00090517 ], [ -0.00314544, 0.00045298, 0.00098318 ], [ 0.00142, 0.0016648, 0.00124105 ], [ -0.00377393, -0.00218968, -0.00312356 ], [ 0.00174748, -0.00205034, 0.00127247 ], [ -0.0005483, 0.00040762, 0.00003619 ], [ -0.00091093, 0.00004307, 0.00264878 ], [ 0.00012659, -0.00125038, -0.00104855 ], [ -0.00007525, -0.00095913, -0.00221766 ] ]
0.972826
0.445717
pbe
true
54d52ae277693c449595e182a1b4412d_1_Ba2Ta1B2O6
[ "B", "Be", "Mo", "Ti" ]
9
A4B2C2D
B4BeMo2Ti2
Ti2 Be1 B4 Mo2
4
[ 1, 1, 1 ]
3
[ [ 5.10675187, 0.06924747, 0.09994844 ], [ -2.39057529, 4.5131873, -0.09994843 ], [ -2.39057529, -1.6792246, 4.1903525 ] ]
agm004566755
[ [ 0.1628006449999999, 2.99970806, 1.0226010225000002 ], [ 0.1628006449999999, -0.09649788999999986, 3.1677514875000004 ], [ 0, 0, 0 ], [ -2.39057529, 3.020449069770806, 0.9342683373631119 ], [ -0.9839177428082617, 2.1866717309202537, 3.156135737815703 ], [ -2.39057529, -0.18648636977080596, 3.1561357326368884 ], [ 1.3095190328082613, 0.7165384390797466, 1.034216772184297 ], [ -3.264780464764578, 1.93515470931507, 2.793108285815487 ], [ 3.590381754764578, 0.9680554606849302, 1.397244224184513 ] ]
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "Ti", "Ti", "Be", "B", "B", "B", "B", "Mo", "Mo" ]
2023-11-16 06:57:59
[ 0.4444444444444444, 0.1111111111111111, 0.2222222222222222, 0.2222222222222222 ]
[ [ 0.24878201, -0.2262309, -0.3265307 ], [ -0.2262309, 0.00120541, 0.19354667 ], [ -0.3265307, 0.19354667, 0.14646596 ] ]
-65.372011
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00135964, 0.000942 ], [ -0.00119276, -0.00065265, -0.000942 ], [ 0, 0.00135964, -0.000942 ], [ 0.00119276, 0.00065265, 0.000942 ], [ -0.00302363, 0.00179222, 0.0025868 ], [ 0.00302363, -0.00179222, -0.0025868 ] ]
0.000035
4.410149
pbe
true
38ade6443b011a16cee9819b63939610_139_Ti2Be1B4Mo2
[ "B", "Bi", "Fe", "Tl" ]
5
A2BCD
BBi2FeTl
Tl1 Fe1 Bi2 B1
4
[ 1, 1, 1 ]
3
[ [ 5.29236043, 0, 0 ], [ 0, 4.41076998, 0 ], [ 0, 0, 5.29236043 ] ]
agm001466786
[ [ 0, 2.20538499, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.646180215 ], [ 2.646180215, 0, 0 ], [ 2.646180215, 2.20538499, 2.646180215 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "Tl", "B", "Bi", "Bi", "Fe" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ 1.8680543, 0, 0 ], [ 0, 0.9755506, 0 ], [ 0, 0, 1.8680543 ] ]
-19.67767
[ 0.004, 0.004, -0.049, -0.063, 3.122 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
3.200764
5.175672
pbe
true
d2a5349849dc32eda21e1f1d4a1c1a06_123_Tl1Fe1Bi2B1
[ "B", "Br", "Cl", "H" ]
5
A2BCD
BBr2ClH
B1 H1 Br2 Cl1
4
[ 1, 1, 1 ]
3
[ [ 5.06917967, 0, 0 ], [ 0, 3.18068277, 0 ], [ 0, 0, 5.06917967 ] ]
agm001588048
[ [ 0, 1.590341385, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.534589835 ], [ 2.534589835, 0, 0 ], [ 2.534589835, 1.590341385, 2.534589835 ] ]
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}]
[ "H", "B", "Br", "Br", "Cl" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ -1.9487233, 0, 0 ], [ 0, 6.289527, 0 ], [ 0, 0, -1.9487233 ] ]
-11.273981
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
3.525848
pbe
true
a10efed71c5d830b9cb1aaa09afebb9d_123_B1H1Br2Cl1
[ "B", "Br", "K", "Si" ]
5
A2BCD
BBrKSi2
K1 Si2 B1 Br1
4
[ 1, 1, 1 ]
3
[ [ 5.13426479, 0, 0 ], [ 0, 5.81708392, 0 ], [ 0, 0, 5.13426479 ] ]
agm001491227
[ [ 0, 2.90854196, 0 ], [ 2.567132395, 2.90854196, 2.567132395 ], [ 0, 0, 2.567132395 ], [ 2.567132395, 0, 0 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "K", "B", "Si", "Si", "Br" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ -0.00134196, 0, 0 ], [ 0, 0.33931902, 0 ], [ 0, 0, -0.00134196 ] ]
-12.12036
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
3.243833
pbe
true
e1d14eb6568c799a4b2d21a775bb04ae_123_K1Si2B1Br1
[ "B", "Br", "Si", "Zn" ]
5
A2BCD
BBrSiZn2
Zn2 Si1 B1 Br1
4
[ 1, 1, 1 ]
3
[ [ 4.06700439, 0, 0 ], [ 0, 5.88711044, 0 ], [ 0, 0, 4.06700439 ] ]
agm001520726
[ [ 0, 0, 2.033502195 ], [ 2.033502195, 0, 0 ], [ 0, 0, 0 ], [ 2.033502195, 2.94355522, 2.033502195 ], [ 0, 2.94355522, 0 ] ]
[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Zn", "Zn", "B", "Si", "Br" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ 1.6113467, 0, 0 ], [ 0, 3.4696805, 0 ], [ 0, 0, 1.6113467 ] ]
-13.007127
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
1.471095
pbe
true
b48d25c2dd3193c1f06080eaed2f4bf4_123_Zn2Si1B1Br1
[ "B", "Ca", "Ga", "O" ]
20
A12B4C3D
B4CaGa3O12
Ca1 Ga3 B4 O12
4
[ 1, 1, 1 ]
3
[ [ 6.0738943, 0.02002917, 0.02782598 ], [ -1.44402527, 5.89977832, 0.02782598 ], [ -1.44402527, -1.84634846, 5.60349497 ] ]
agm004707047
[ [ 0, 0, 0 ], [ 2.7019966338997343, 2.6571832724799793, 0.02782598 ], [ 1.9278723961002657, -1.0092506012025102, 3.1027252983807774 ], [ -1.44402527, 2.4255263587225313, 2.5285956516192223 ], [ 4.935219993169262, -0.5772748391265994, 2.8295734649999997 ], [ -1.7493762331692622, 1.2069799582073464, 5.308390612671794 ], [ 1.59292188, 5.480483425919253, 0.3507563173282053 ], [ 1.59292188, 2.036729515, 2.8295734649999997 ], [ 1.59292188, 0.9154153847356891, 3.6366963796811795 ], [ 4.669292834254612, 2.800460741058137, 0.5479813341368409 ], [ -1.4834490742546114, 4.442752795103174, 2.8295734649999997 ], [ 1.5929218799999998, -1.1330249911613102, 5.111165595863159 ], [ 0.5634357771834689, 5.352138302505677, 1.2483506735736916 ], [ -0.6356911138512602, 0.42272404557266235, 5.471601674312742 ], [ 5.058703837574684, 0.6008720581968598, 2.1376837608944763 ], [ 2.6224079828165308, 4.588569614427722, 0.1875452556872577 ], [ -1.872860077574684, 2.237060462537458, 4.410796256426308 ], [ 3.82153487385126, -0.9809873932403776, 3.521463169105523 ], [ 2.681201181830843, 2.306902682618645, 2.0224505503188204 ], [ 0.504642578169157, 2.8878704776456665, 2.8295734649999997 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Ca", "Ga", "Ga", "Ga", "B", "B", "B", "B", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.2, 0.05, 0.15, 0.6 ]
[ [ 0.9038339, 0.03437429, 0.04775528 ], [ 0.03437429, 0.9209013, 0.06106048 ], [ 0.04775528, 0.06106048, 0.9617796 ] ]
-141.231159
[ 0.002, -0.001, -0.001, -0.001, -0.004, -0.004, -0.004, -0.005, 0.075, 0.05, 0.05, 0.05, 0.072, 0.072, 0.072, 0.072, 0.072, 0.072, 0.075, 0.075 ]
[ [ 0, 0, 0 ], [ -0.00191051, 0.00149421, 0 ], [ 0.00191051, 0.0004743, -0.00141693 ], [ 0, -0.0019685, 0.00141693 ], [ 0.0011537, -0.00090231, 0 ], [ -0.0011537, -0.00028641, 0.00085564 ], [ 0, 0.00118872, -0.00085564 ], [ 0, 0, 0 ], [ 0, 0.00083591, -0.00060169 ], [ -0.00121428, -0.00030145, 0.00090057 ], [ 0.00121428, -0.00094969, 0 ], [ 0, 0.00125114, -0.00090057 ], [ 0.00026221, 0.00312849, 0.00056536 ], [ -0.00050665, 0.00014439, 0.00314615 ], [ 0.00297314, 0.00021608, 0.00113559 ], [ -0.00026221, 0.00045693, -0.00314615 ], [ -0.00297314, -0.00100827, -0.00056536 ], [ 0.00050665, -0.00293761, -0.00113559 ], [ -0.00081128, -0.00020141, 0.00060169 ], [ 0.00081128, -0.0006345, 0 ] ]
0.926764
8.285527
pbe
true
079621d3afb8addadc0580e91548866c_155_Ca1Ga3B4O12
[ "B", "Cd", "Cl", "I" ]
5
A2BCD
B2CdClI
Cd1 B2 I1 Cl1
4
[ 1, 1, 1 ]
3
[ [ 4.66072131, 0, 0 ], [ 0, 6.270892, 0 ], [ 0, 0, 4.66072131 ] ]
agm001503128
[ [ 2.330360655, 3.135446, 2.330360655 ], [ 0, 0, 2.330360655 ], [ 2.330360655, 0, 0 ], [ 0, 0, 0 ], [ 0, 3.135446, 0 ] ]
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}]
[ "I", "B", "B", "Cl", "Cd" ]
2023-11-16 06:57:59
[ 0.4, 0.2, 0.2, 0.2 ]
[ [ 1.881684, 0, 0 ], [ 0, 1.4910094, 0 ], [ 0, 0, 1.881684 ] ]
-9.138753
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
3.744927
pbe
true
635f5657adeeabe92853d85d936ae557_123_Cd1B2I1Cl1
[ "B", "Co", "Ga", "Pm" ]
9
A3B3C2D
BCo3Ga2Pm3
Pm3 Ga2 Co3 B1
4
[ 1, 1, 1 ]
3
[ [ 3.59007355, 0, 0 ], [ 0, 7.29955527, 0 ], [ 0, -3.64977764, 6.3216003 ] ]
agm004505744
[ [ 0, -1.3317692244461963, 2.306691957483153 ], [ 0, 2.318008409202709, 4.014908342516847 ], [ 0, 2.663538445243488, 0 ], [ 1.795036775, -3.983110974535618e-8, 4.214400221072001 ], [ 1.795036775, 3.64977766983111, 2.107200078927999 ], [ 1.795036775, 5.889373896187929, 0 ], [ 1.795036775, 0.7050906859400989, 1.2212528936361902 ], [ 1.795036775, -2.9446869521280283, 5.10034740636381 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Pm", "Pm", "Pm", "Ga", "Ga", "Co", "Co", "Co", "B" ]
2023-11-16 06:57:59
[ 0.1111111111111111, 0.3333333333333333, 0.2222222222222222, 0.3333333333333333 ]
[ [ 2.0740306, 0, 0 ], [ 0, 2.0206897, 0 ], [ 0, 0, 2.0206897 ] ]
-49.778884
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.00059868, -0.00103695 ], [ 0, 0.00059868, 0.00103695 ], [ 0, -0.00119737, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00225788, 0 ], [ 0, 0.00112894, 0.00195538 ], [ 0, 0.00112894, -0.00195538 ], [ 0, 0, 0 ] ]
0.000605
6.32502
pbe
true
7f9963f568a140de0e7425acd9eaa38f_189_Pm3Ga2Co3B1
[ "B", "Co", "Ga", "Hf" ]
20
A5B2C2D
B2Co5GaHf2
Hf4 Ga2 Co10 B4
4
[ 1, 1, 1 ]
3
[ [ 3.08936682, 0, 0 ], [ 0, 8.62021146, 0 ], [ 0, 0, 8.62021146 ] ]
agm005137894
[ [ 0, 5.835614466428791, 1.5255087364287918 ], [ 0, 2.784596993571208, 7.094702723571209 ], [ 0, 1.5255087364287918, 2.784596993571208 ], [ 0, 7.094702723571209, 5.835614466428791 ], [ 0, 0, 0 ], [ 0, 4.31010573, 4.31010573 ], [ 1.54468341, 1.9268800053553008, 0.5914877052197148 ], [ 1.54468341, 6.693331454644699, 8.028723754780286 ], [ 1.54468341, 0.5914877052197148, 6.693331454644699 ], [ 1.54468341, 6.236985735355301, 3.7186180247802856 ], [ 1.54468341, 8.028723754780286, 1.9268800053553008 ], [ 1.54468341, 2.3832257246446993, 4.9015934352197155 ], [ 1.54468341, 4.9015934352197155, 6.236985735355301 ], [ 1.54468341, 3.7186180247802856, 2.3832257246446993 ], [ 1.54468341, 4.31010573, 0 ], [ 1.54468341, 0, 4.31010573 ], [ 0, 1.0279553892865825, 5.338061119286583 ], [ 0, 7.592256070713417, 3.2821503407134176 ], [ 0, 5.338061119286583, 7.592256070713417 ], [ 0, 3.2821503407134176, 1.0279553892865825 ] ]
[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Hf", "Hf", "Hf", "Hf", "Ga", "Ga", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "B", "B", "B", "B" ]
2023-11-16 06:57:59
[ 0.2, 0.5, 0.1, 0.2 ]
[ [ 4.1527557, 0, 0 ], [ 0, 4.250301, 0 ], [ 0, 0, 4.250301 ] ]
-155.710476
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.00278755, -0.00278755 ], [ 0, 0.00278755, 0.00278755 ], [ 0, -0.00278755, 0.00278755 ], [ 0, 0.00278755, -0.00278755 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00035994, -0.00024623 ], [ 0, -0.00035994, 0.00024623 ], [ 0, -0.00024623, -0.00035994 ], [ 0, 0.00035994, 0.00024623 ], [ 0, 0.00024623, 0.00035994 ], [ 0, -0.00035994, -0.00024623 ], [ 0, -0.00024623, 0.00035994 ], [ 0, 0.00024623, -0.00035994 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00058829, 0.00058829 ], [ 0, -0.00058829, -0.00058829 ], [ 0, 0.00058829, -0.00058829 ], [ 0, -0.00058829, 0.00058829 ] ]
-0.000252
6.843528
pbe
true
049b06d89a17e6352e4b6aa586879f5e_127_Hf4Ga2Co10B4
[ "B", "Co", "Mo", "Se" ]
5
A2BCD
BCo2MoSe
Co2 B1 Mo1 Se1
4
[ 1, 1, 1 ]
3
[ [ 4.48656822, 0, 0 ], [ 0, 4.1532508, 0 ], [ 0, 0, 4.48656822 ] ]
agm001495067
[ [ 0, 0, 0 ], [ 0, 2.0766254, 0 ], [ 0, 0, 2.24328411 ], [ 2.24328411, 0, 0 ], [ 2.24328411, 2.0766254, 2.24328411 ] ]
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "Mo", "B", "Co", "Co", "Se" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ -2.8903246, 0, 0 ], [ 0, 1.4992859, 0 ], [ 0, 0, -2.8903246 ] ]
-27.496497
[ -0.001, 0, 0.003, 0.002, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.003446
4.498689
pbe
true
3a4e8dfbc04bb333e739b014a0e0d745_123_Co2B1Mo1Se1
[ "B", "Co", "Si", "Tb" ]
18
A12B3C2D
B3Co12SiTb2
Tb2 Co12 Si1 B3
4
[ 1, 1, 1 ]
3
[ [ 6.55826512, -0.39455681, -0.27985534 ], [ 2.89572968, 5.89756442, -0.27985534 ], [ 2.89572968, 1.68555439, 5.65848845 ] ]
agm004496043
[ [ 7.393791407922521, 4.30379868287704, 3.052642941774548 ], [ 4.955933072077478, 2.88476331712296, 2.0461348282254517 ], [ 5.131799231802824, 2.9871319795347846, 4.844777671491819 ], [ 9.31578461174915, 5.42255783777979, 1.686878525731621 ], [ 7.543752579059801, 6.428970946496598, 4.560007151894998 ], [ 7.368932830980916, 1.7165677128456243, 1.2175449433138845 ], [ 9.31578461174915, 3.384675387919092, 4.560007151894998 ], [ 5.131799231802825, 5.559893202614751, 1.2175449433138845 ], [ 7.217925248197176, 4.201430020465216, 0.2540000985081807 ], [ 3.0339398682508505, 1.76600416222021, 3.411899244268379 ], [ 4.805971900940201, 0.7595910535034021, 0.5387706181050027 ], [ 4.980791649019084, 5.471994287154375, 3.8812328266861154 ], [ 3.0339398682508505, 3.803886612080908, 0.5387706181050027 ], [ 7.217925248197176, 1.6286687973852492, 3.8812328266861154 ], [ 0, 0, 0 ], [ 3.27913256, -0.197278405, -0.13992767 ], [ 1.44786484, 2.94878221, -0.13992767 ], [ 1.44786484, 0.842777195, 2.829244225 ] ]
[{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Tb", "Tb", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Si", "B", "B", "B" ]
2023-11-16 06:57:59
[ 0.16666666666666666, 0.6666666666666666, 0.05555555555555555, 0.1111111111111111 ]
[ [ 3.9463573, -0.06310445, -0.04475938 ], [ -0.06310445, 4.018037, -0.02605366 ], [ -0.04475938, -0.02605366, 4.036289 ] ]
-117.80035
[ -0.215, -0.215, 0.942, 0.905, 0.905, 0.942, 0.905, 0.942, 0.942, 0.905, 0.905, 0.942, 0.905, 0.942, -0.035, -0.083, -0.083, -0.083 ]
[ [ -0.00319814, -0.00186158, -0.0013204 ], [ 0.00319814, 0.00186158, 0.0013204 ], [ 0.00243393, 0.00141675, -0.001317 ], [ 0.00100571, 0.00058541, -0.00184907 ], [ -0.0008525, 0.00164076, 0.00116378 ], [ 0.00052846, 0.00249894, 0.00177248 ], [ 0.00100571, -0.00155158, 0.00116378 ], [ 0.00243393, -0.00077459, 0.00177248 ], [ -0.00243393, -0.00141675, 0.001317 ], [ -0.00100571, -0.00058541, 0.00184907 ], [ 0.0008525, -0.00164076, -0.00116378 ], [ -0.00052846, -0.00249894, -0.00177248 ], [ -0.00100571, 0.00155158, -0.00116378 ], [ -0.00243393, 0.00077459, -0.00177248 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
10.067398
26.681265
pbe
true
a955bbae2f49500365103bfd40a4b75c_166_Tb2Co12Si1B3
[ "B", "Cr", "K", "Pb" ]
5
A2BCD
BCrKPb2
K1 Cr1 B1 Pb2
4
[ 1, 1, 1 ]
3
[ [ 5.96387475, 0, 0 ], [ 0, 5.34713576, 0 ], [ 0, 0, 5.96387475 ] ]
agm001471321
[ [ 0, 0, 2.981937375 ], [ 2.981937375, 0, 0 ], [ 0, 2.67356788, 0 ], [ 0, 0, 0 ], [ 2.981937375, 2.67356788, 2.981937375 ] ]
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "Pb", "Pb", "Cr", "K", "B" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ 1.0403018, 0, 0 ], [ 0, 0.8492231, 0 ], [ 0, 0, 1.0403018 ] ]
-13.382928
[ -0.023, -0.087, 4.29, 0.062, -0.017 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
4.787306
3.47798
pbe
true
7f1d09e95d52dfef6380e3a52a456c70_123_K1Cr1B1Pb2
[ "B", "Cr", "Gd", "O" ]
20
A12B4C3D
B4Cr3GdO12
Gd1 Cr3 B4 O12
4
[ 1, 1, 1 ]
3
[ [ 3.76521614, -4.80242835, 0.01244573 ], [ 3.76521614, 4.80242835, 0.01244573 ], [ -2.37868233, 0, 5.6198039 ] ]
agm005233973
[ [ 2.575874975, 0, 2.82234768 ], [ -0.16462181224379205, -2.1421316658156795, 5.323519716752461 ], [ 2.575874975, 4.284263331631358, 2.82234768 ], [ 5.316371762243793, -2.142131665815679, 0.3211756432475391 ], [ 0, 0, 0 ], [ 0.3527152207317526, 2.1350191733807624, 3.126936472844472 ], [ 3.76521614, 0.5323900032384747, 0.01244573 ], [ 1.0338185892682474, -2.667409176619237, 2.5053131571555274 ], [ 2.8787733628466756, 4.109533123224897, 0.8214763760920707 ], [ 3.76521614, -3.4166378964497937, 0.01244573 ], [ -1.4922395528466756, -0.692895226775103, 4.8107732539079295 ], [ 1.2432664842309509, 2.831125832017794, 2.314156130270541 ], [ 3.76521614, -0.8598233140355881, 0.01244573 ], [ 0.14326732576904913, -1.9713025179822057, 3.318093499729459 ], [ 3.3495813778570116, -1.9195516461311728, 4.00236170085356 ], [ 2.369879567120756, 1.1537597351157343, 4.896507165564622 ], [ 4.8256226958550545, 0.7657919110154388, 2.6552215447868384 ], [ 0.326127254144945, 0.7657919110154384, 2.9894738152131617 ], [ 1.8021685721429876, -1.919551646131173, 1.64233365914644 ], [ 2.7818703828792435, 1.1537597351157345, 0.7481881944353772 ] ]
[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Gd", "Cr", "Cr", "Cr", "B", "B", "B", "B", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.2, 0.15, 0.05, 0.6 ]
[ [ 0.88753474, 0, 0.2526628 ], [ 0, 0.6569367, 0 ], [ 0.2526628, 0, 0.93377554 ] ]
-171.258762
[ 6.918, -2.972, -2.972, -2.972, -0.015, -0.012, -0.012, -0.012, 0.03, 0.03, 0.03, 0.038, 0.038, 0.038, 0.011, 0.011, 0.011, 0.011, 0.011, 0.011 ]
[ [ 0, 0, 0 ], [ -0.0001265, -0.00009888, 0.00011545 ], [ 0, 0.00019775, 0 ], [ 0.0001265, -0.00009888, -0.00011545 ], [ 0, 0, 0 ], [ 0.00148161, 0.00115811, -0.00135223 ], [ 0, -0.00231623, 0 ], [ -0.00148161, 0.00115811, 0.00135223 ], [ -0.00044586, -0.00034851, 0.00040693 ], [ 0, 0.00069702, 0 ], [ 0.00044586, -0.00034851, -0.00040693 ], [ -0.00067779, -0.0005298, 0.0006186 ], [ 0, 0.00105961, 0 ], [ 0.00067779, -0.0005298, -0.0006186 ], [ -0.00108628, 0.00116889, -0.00223752 ], [ -0.00112079, -0.00119586, -0.00220603 ], [ -0.00261619, 0.00002697, -0.00084122 ], [ 0.00261619, 0.00002697, 0.00084122 ], [ 0.00108628, 0.00116889, 0.00223752 ], [ 0.00112079, -0.00119586, 0.00220603 ] ]
-1.997751
0
pbe
true
b6cf21ffe4ada20b2546b871d5a335d5_155_Gd1Cr3B4O12
[ "B", "Cr", "Na", "O" ]
14
A4BCD
BCrNaO4
Na2 Cr2 B2 O8
4
[ 1, 1, 1 ]
3
[ [ 6.08294085, 0, 0 ], [ 3.04147043, 4.74412462, 0.25864587 ], [ 3.04147043, 1.69162828, 4.43982093 ] ]
agm005049450
[ [ 0, 0, 0 ], [ 3.04147043, 3.21787645, 2.3492333999999997 ], [ 4.56220564, 0.84581414, 2.219910465 ], [ 1.520735215, 0.84581414, 2.219910465 ], [ 6.082940853912147, 3.2808848389024554, 0.7928152327139519 ], [ 6.082940856087854, 3.154868061097544, 3.905651567286048 ], [ 9.124414324185308, 4.926201872119682, 3.678103341639916 ], [ 6.0829378158146925, 4.64961586632789, 3.4761797771790524 ], [ 6.082943894185308, 1.7861370336721096, 1.2222870228209477 ], [ 3.0414673858146926, 1.5095510278803177, 1.0203634583600838 ], [ 4.849310839518104, 3.945376840687688, 1.277932305691296 ], [ 7.316564848259748, 3.945376840687688, 1.277932305691296 ], [ 4.849316861740252, 2.490376059312312, 3.420534494308704 ], [ 7.316570870481895, 2.490376059312312, 3.420534494308704 ] ]
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "Na", "Na", "Cr", "Cr", "B", "B", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.14285714285714285, 0.14285714285714285, 0.14285714285714285, 0.5714285714285714 ]
[ [ 1.3622798, 0, 0 ], [ 0, 0.94769174, 0.05175409 ], [ 0, 0.05175409, 0.9145847 ] ]
-93.618927
[ 0, 0, 2.938, 2.938, 0.03, 0.03, -0.135, -0.135, -0.135, -0.135, -0.328, -0.328, -0.328, -0.328 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00071346, -0.00052087 ], [ 0, 0.00071346, 0.00052087 ], [ 0, -0.00187846, -0.00244457 ], [ 0, 0.00290063, 0.00104444 ], [ 0, -0.00290063, -0.00104444 ], [ 0, 0.00187846, 0.00244457 ], [ 0.00039551, -0.00040865, -0.00029834 ], [ -0.00039551, -0.00040865, -0.00029834 ], [ 0.00039551, 0.00040865, 0.00029834 ], [ -0.00039551, 0.00040865, 0.00029834 ] ]
3.998743
3.504902
pbe
true
5d22cdebd446896e7920c5d5bacb8763_74_Na2Cr2B2O8
[ "B", "Cr", "P", "Pt" ]
5
A2BCD
BCr2PPt
Cr2 B1 P1 Pt1
4
[ 1, 1, 1 ]
3
[ [ 4.08821586, 0, 0 ], [ 0, 4.08485042, 0 ], [ 0, 0, 4.08821586 ] ]
agm001458558
[ [ 0, 0, 2.04410793 ], [ 2.04410793, 0, 0 ], [ 0, 0, 0 ], [ 0, 2.04242521, 0 ], [ 2.04410793, 2.04242521, 2.04410793 ] ]
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Cr", "Cr", "B", "Pt", "P" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ -4.4949384, 0, 0 ], [ 0, -1.5179559, 0 ], [ 0, 0, -4.4949384 ] ]
-36.04862
[ 2.622, 2.13, -0.109, -0.026, -0.096 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
4.84556
6.175727
pbe
true
d8f068795fe9a2dea74c958ff74683db_123_Cr2B1P1Pt1
[ "B", "Cu", "Mo", "Tc" ]
4
ABCD
BCuMoTc
B1 Cu1 Mo1 Tc1
4
[ 1, 1, 1 ]
3
[ [ 0, 2.935004, 2.935004 ], [ 2.935004, 0, 2.935004 ], [ 2.935004, 2.935004, 0 ] ]
oqmd-2596379
[ [ 0, 0, 0 ], [ 4.402499999999998, 4.402499999999998, 4.402499999999998 ], [ 2.9350000000000027, 2.9350000000000027, 2.9350000000000027 ], [ 1.4675000000000014, 1.4675000000000014, 1.4675000000000014 ] ]
[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]
[ "B", "Cu", "Mo", "Tc" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 8.19226, 0, 0 ], [ 0, 8.19226, 0 ], [ 0, 0, 8.19226 ] ]
-29.2495
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.007249
null
pbe
true
81c8feceb52bc1f0a97923cc68d5d67c_216_Cu1Tc1B1Mo1
[ "B", "Cu", "Sc", "Tl" ]
5
A2BCD
BCuSc2Tl
Sc2 Tl1 Cu1 B1
4
[ 1, 1, 1 ]
3
[ [ 4.72216606, 0, 0 ], [ 0, 4.72216606, 0 ], [ 0, 0, 4.05800535 ] ]
agm001663995
[ [ 0, 2.36108303, 0 ], [ 2.36108303, 0, 0 ], [ 2.36108303, 2.36108303, 2.029002675 ], [ 0, 0, 0 ], [ 0, 0, 2.029002675 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
[ "Sc", "Sc", "Tl", "B", "Cu" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ -1.5840644, 0, 0 ], [ 0, -1.5840644, 0 ], [ 0, 0, -1.9768174 ] ]
-26.630987
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000014
3.983483
pbe
true
378cf0cdf8119bd203a2bed7cf72b83b_123_Sc2Tl1Cu1B1
[ "B", "Cu", "Tc", "W" ]
5
A2BCD
BCu2TcW
Cu2 Tc1 B1 W1
4
[ 1, 1, 1 ]
3
[ [ 4.61399748, 0, 0 ], [ 0, 4.61693974, 0 ], [ 0, 0, 4.61399748 ] ]
agm001486321
[ [ 2.30699874, 2.30846987, 2.30699874 ], [ 0, 0, 2.30699874 ], [ 2.30699874, 0, 0 ], [ 0, 0, 0 ], [ 0, 2.30846987, 0 ] ]
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "B", "Cu", "Cu", "Tc", "W" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ -3.0837555, 0, 0 ], [ 0, -3.4261343, 0 ], [ 0, 0, -3.0837555 ] ]
-26.31625
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000002
5.010957
pbe
true
d545c9f06248da9216c2be54afc9ec20_123_Cu2Tc1B1W1
[ "B", "F", "Na", "Rb" ]
10
A6B2CD
BF6NaRb2
Rb2 Na1 B1 F6
4
[ 1, 1, 1 ]
3
[ [ 5.77709607, 0, 0 ], [ 0, 5.77709607, 0 ], [ 2.88854803, 2.88854803, 4.0866876 ] ]
agm004484354
[ [ 0, 0, 0 ], [ 2.888548035, 2.888548035, 0 ], [ 5.7770960675000005, 2.8885480325, 2.0433438 ], [ 2.8885480325, 5.7770960675000005, 2.0433438 ], [ 2.888548004076994, 2.888548004076994, 1.6653460799736362 ], [ 5.777096095923005, 5.777096095923005, 2.421341520026364 ], [ 1.7113483600226502, 1.7113483600226502, 0 ], [ 4.06574770997735, 4.06574770997735, 0 ], [ 4.06574770997735, 1.7113483600226502, 0 ], [ 1.7113483600226502, 4.06574770997735, 0 ] ]
[{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "Na", "B", "Rb", "Rb", "F", "F", "F", "F", "F", "F" ]
2023-11-16 06:57:59
[ 0.1, 0.6, 0.1, 0.2 ]
[ [ 2.252334, 0, 0 ], [ 0, 2.252334, 0 ], [ 0, 0, 2.1363804 ] ]
-46.922633
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00956424 ], [ 0, 0, 0.00956424 ], [ 0.00696583, 0.00696583, 0 ], [ -0.00696583, -0.00696583, 0 ], [ -0.00696583, 0.00696583, 0 ], [ 0.00696583, -0.00696583, 0 ] ]
0
0
pbe
true
6ad7e1f0ddaa2b2d7e46c3791f33a509_225_Rb2Na1B1F6
[ "B", "Fe", "Mg", "Sc" ]
4
ABCD
BFeMgSc
B1 Fe1 Mg1 Sc1
4
[ 1, 1, 1 ]
3
[ [ 0, 2.942364, 2.942364 ], [ 2.942364, 0, 2.942364 ], [ 2.942364, 2.942364, 0 ] ]
oqmd-2119921
[ [ 0, 0, 0 ], [ 4.41355, 4.41355, 4.41355 ], [ 1.47118, 1.47118, 1.47118 ], [ 2.94236, 2.94236, 2.94236 ] ]
[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
[ "B", "Fe", "Mg", "Sc" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 43.75431, 0, 0 ], [ 0, 43.75431, 0 ], [ 0, 0, 43.75431 ] ]
-20.8328
[ 0.03, 1.576, -0.007, 0.137 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.90742
null
pbe
true
1081f846306d14779cd757f2c38f37dc_216_Mg1Sc1Fe1B1
[ "B", "Ga", "Li", "Rh" ]
20
A5B2C2D
B2Ga2LiRh5
Li2 Ga4 B4 Rh10
4
[ 1, 1, 1 ]
3
[ [ 2.88646079, 0, 0 ], [ 0, 9.23881266, 0 ], [ 0, 0, 9.23881266 ] ]
agm005137829
[ [ 0, 0, 0 ], [ 0, 4.61940633, 4.61940633 ], [ 0, 6.258142203777526, 1.6387358737775257 ], [ 0, 2.980670456222475, 7.600076786222475 ], [ 0, 1.6387358737775257, 2.980670456222475 ], [ 0, 7.600076786222475, 6.258142203777526 ], [ 0, 1.2142265674338957, 5.833632897433896 ], [ 0, 8.024586092566105, 3.405179762566105 ], [ 0, 5.833632897433896, 8.024586092566105 ], [ 0, 3.405179762566105, 1.2142265674338957 ], [ 1.443230395, 1.9395548475715567, 0.6906755263887864 ], [ 1.443230395, 7.299257812428444, 8.548137133611215 ], [ 1.443230395, 0.6906755263887864, 7.299257812428444 ], [ 1.443230395, 6.558961177571557, 3.928730803611214 ], [ 1.443230395, 8.548137133611215, 1.9395548475715567 ], [ 1.443230395, 2.6798514824284436, 5.310081856388787 ], [ 1.443230395, 5.310081856388787, 6.558961177571557 ], [ 1.443230395, 3.928730803611214, 2.6798514824284436 ], [ 1.443230395, 4.61940633, 0 ], [ 1.443230395, 0, 4.61940633 ] ]
[{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Li", "Li", "Ga", "Ga", "Ga", "Ga", "B", "B", "B", "B", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.1, 0.5 ]
[ [ 13.111617, 0, 0 ], [ 0, 6.9063687, 0 ], [ 0, 0, 6.9063687 ] ]
-124.035822
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.02702617, -0.02702617 ], [ 0, 0.02702617, 0.02702617 ], [ 0, -0.02702617, 0.02702617 ], [ 0, 0.02702617, -0.02702617 ], [ 0, -0.0174692, -0.0174692 ], [ 0, 0.0174692, 0.0174692 ], [ 0, -0.0174692, 0.0174692 ], [ 0, 0.0174692, -0.0174692 ], [ 0, -0.00327187, -0.00292233 ], [ 0, 0.00327187, 0.00292233 ], [ 0, -0.00292233, 0.00327187 ], [ 0, -0.00327187, 0.00292233 ], [ 0, 0.00292233, -0.00327187 ], [ 0, 0.00327187, -0.00292233 ], [ 0, -0.00292233, -0.00327187 ], [ 0, 0.00292233, 0.00327187 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0
7.046466
pbe
true
7cdda4223c9caed5a6dcc0161d101195_127_Li2Ga4B4Rh10
[ "B", "La", "Li", "Ru" ]
5
A2BCD
BLaLiRu2
Li1 La1 B1 Ru2
4
[ 1, 1, 1 ]
3
[ [ 4.26323103, 0, 0 ], [ 0, 4.26323103, 0 ], [ 0, 0, 4.28838688 ] ]
agm001662955
[ [ 0, 2.131615515, 0 ], [ 2.131615515, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.14419344 ], [ 2.131615515, 2.131615515, 2.14419344 ] ]
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "Ru", "Ru", "B", "Li", "La" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.4 ]
[ [ -0.02883015, 0, 0 ], [ 0, -0.02883015, 0 ], [ 0, 0, 0.32145238 ] ]
-33.086197
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000001
4.75007
pbe
true
e2cf3581c3d3a5481678ffa0de73d4be_123_Li1La1B1Ru2
[ "B", "La", "Pt", "Sb" ]
10
A6B2CD
BLa2Pt6Sb
La2 B1 Sb1 Pt6
4
[ 1, 1, 1 ]
3
[ [ 5.72053818, 0.00002322, 0.00021544 ], [ -0.00009374, 7.20829989, 0.01533431 ], [ -2.86037301, -3.58506327, 4.87490656 ] ]
agm004984338
[ [ 2.8600584114949297, -0.24482339193634517, 2.5795098258067326 ], [ -0.00006689964948614923, 3.8399770075361914, 2.090890324561597 ], [ -0.000010159349651703255, -0.2571433644000069, 0.5812111809291598 ], [ 2.8602633755712, 3.4753812644633224, 0.16120176594815602 ], [ 1.4298199215406044, 2.0933264552899455, 4.5326210672025615 ], [ 2.8601333555464183, 3.8653578548659753, 2.7237866463294713 ], [ -1.3981190551716192, -2.3261896028577147, 4.83776086240714 ], [ 1.3978541322822577, -2.326170655493125, 4.837846109482833 ], [ -0.00015390672300192714, 0.7498319962608299, 2.4320903229453767 ], [ -1.4300202718516013, 2.0933380055899873, 4.532527718758243 ] ]
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "La", "La", "B", "Sb", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]
2023-11-16 06:57:59
[ 0.1, 0.2, 0.6, 0.1 ]
[ [ 0.0470787, -0.00000258, -3.8e-7 ], [ -0.00000258, 0.04335245, 0.07155735 ], [ -3.8e-7, 0.07153709, 0.03995622 ] ]
-65.305751
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 6e-8, -0.00170073, -0.00125742 ], [ 1e-7, -0.0037823, -0.00168905 ], [ 3e-8, -0.00101729, -0.00055246 ], [ -7e-8, 0.00348708, 0.00079322 ], [ -0.00148797, -0.0004745, -0.00038743 ], [ 1e-8, -0.00055071, -0.0002124 ], [ -0.00052817, 0.00227935, 0.00248584 ], [ 0.00052796, 0.00227935, 0.00248588 ], [ 4e-8, -0.00004576, -0.00127885 ], [ 0.00148801, -0.00047449, -0.00038732 ] ]
-0
3.02546
pbe
true
077ec6d68173f71c8fdbb0beb1f45db3_8_La2B1Sb1Pt6
[ "B", "La", "Rb", "Ti" ]
5
A2BCD
BLaRb2Ti
Rb2 La1 Ti1 B1
4
[ 1, 1, 1 ]
3
[ [ 6.52708588, 0, 0 ], [ 0, 4.25559483, 0 ], [ 0, 0, 6.52708588 ] ]
agm001536870
[ [ 0, 0, 0 ], [ 0, 2.127797415, 0 ], [ 0, 0, 3.26354294 ], [ 3.26354294, 0, 0 ], [ 3.26354294, 2.127797415, 3.26354294 ] ]
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "B", "Ti", "Rb", "Rb", "La" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ 5.321339, 0, 0 ], [ 0, 8.6335335, 0 ], [ 0, 0, 5.321339 ] ]
-15.465177
[ -0.01, 0.539, 0.016, 0.014, 0.315 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.621447
4.763238
pbe
true
703ce941c8534ce660663b07c0c81260_123_Rb2La1Ti1B1
[ "B", "Li", "Pt", "Sn" ]
20
A5B2C2D
B2Li2Pt5Sn
Li4 Sn2 B4 Pt10
4
[ 1, 1, 1 ]
3
[ [ 3.15686809, 0, 0 ], [ 0, 9.5827489, 0 ], [ 0, 0, 9.5827489 ] ]
agm005131604
[ [ 0, 6.463950701140626, 1.672576251140626 ], [ 0, 3.118798198859374, 7.910172648859374 ], [ 0, 1.672576251140626, 3.118798198859374 ], [ 0, 7.910172648859374, 6.463950701140626 ], [ 0, 0, 0 ], [ 0, 4.79137445, 4.79137445 ], [ 0, 1.175496067100266, 5.966870517100267 ], [ 0, 8.407252832899735, 3.6158783828997345 ], [ 0, 5.966870517100267, 8.407252832899735 ], [ 0, 3.6158783828997345, 1.175496067100266 ], [ 1.578434045, 2.142594848114875, 0.703540700745838 ], [ 1.578434045, 7.440154051885125, 8.879208199254164 ], [ 1.578434045, 0.703540700745838, 7.440154051885125 ], [ 1.578434045, 6.933969298114875, 4.087833749254162 ], [ 1.578434045, 8.879208199254164, 2.142594848114875 ], [ 1.578434045, 2.648779601885125, 5.494915150745838 ], [ 1.578434045, 5.494915150745838, 6.933969298114875 ], [ 1.578434045, 4.087833749254162, 2.648779601885125 ], [ 1.578434045, 4.79137445, 0 ], [ 1.578434045, 0, 4.79137445 ] ]
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "Li", "Li", "Li", "Li", "Sn", "Sn", "B", "B", "B", "B", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.5, 0.1 ]
[ [ -0.28047225, 0, 0 ], [ 0, -0.00473662, 0 ], [ 0, 0, -0.00473662 ] ]
-112.050368
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.00235936, -0.00235936 ], [ 0, 0.00235936, 0.00235936 ], [ 0, -0.00235936, 0.00235936 ], [ 0, 0.00235936, -0.00235936 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00184493, 0.00184493 ], [ 0, -0.00184493, -0.00184493 ], [ 0, 0.00184493, -0.00184493 ], [ 0, -0.00184493, 0.00184493 ], [ 0, 0.00052507, -0.00437173 ], [ 0, -0.00052507, 0.00437173 ], [ 0, -0.00437173, -0.00052507 ], [ 0, 0.00052507, 0.00437173 ], [ 0, 0.00437173, 0.00052507 ], [ 0, -0.00052507, -0.00437173 ], [ 0, -0.00437173, 0.00052507 ], [ 0, 0.00437173, -0.00052507 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000004
7.147345
pbe
true
fc04dae3e56ee61e657d422c29247565_127_Li4Sn2B4Pt10
[ "B", "Li", "Pt", "Rh" ]
20
A5B2C2D
B2Li2Pt5Rh
Li4 B4 Pt10 Rh2
4
[ 1, 1, 1 ]
3
[ [ 2.78869023, 0, 0 ], [ 0, 9.98262696, 0 ], [ 0, 0, 9.98262696 ] ]
agm005131692
[ [ 0, 6.859172992765099, 1.867859512765099 ], [ 0, 3.1234539672349, 8.1147674472349 ], [ 0, 1.867859512765099, 3.1234539672349 ], [ 0, 8.1147674472349, 6.859172992765099 ], [ 0, 1.2646017787758095, 6.255915258775809 ], [ 0, 8.71802518122419, 3.72671170122419 ], [ 0, 6.255915258775809, 8.71802518122419 ], [ 0, 3.72671170122419, 1.2646017787758095 ], [ 1.394345115, 2.267894720500953, 0.5069107093636583 ], [ 1.394345115, 7.714732239499046, 9.47571625063634 ], [ 1.394345115, 0.5069107093636583, 7.714732239499046 ], [ 1.394345115, 7.259208200500953, 4.484402770636342 ], [ 1.394345115, 9.47571625063634, 2.267894720500953 ], [ 1.394345115, 2.723418759499046, 5.4982241893636585 ], [ 1.394345115, 5.4982241893636585, 7.259208200500953 ], [ 1.394345115, 4.484402770636342, 2.723418759499046 ], [ 1.394345115, 4.99131348, 0 ], [ 1.394345115, 0, 4.99131348 ], [ 0, 0, 0 ], [ 0, 4.99131348, 4.99131348 ] ]
[{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "Li", "Li", "Li", "Li", "B", "B", "B", "B", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Rh", "Rh" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.5, 0.1 ]
[ [ 0.84820944, 0, 0 ], [ 0, 0.86931604, 0 ], [ 0, 0, 0.86931604 ] ]
-117.651748
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.00201355, 0.00201355 ], [ 0, -0.00201355, -0.00201355 ], [ 0, 0.00201355, -0.00201355 ], [ 0, -0.00201355, 0.00201355 ], [ 0, -0.00242394, -0.00242394 ], [ 0, 0.00242394, 0.00242394 ], [ 0, -0.00242394, 0.00242394 ], [ 0, 0.00242394, -0.00242394 ], [ 0, 0.00066614, 0.00240113 ], [ 0, -0.00066614, -0.00240113 ], [ 0, 0.00240113, -0.00066614 ], [ 0, 0.00066614, -0.00240113 ], [ 0, -0.00240113, 0.00066614 ], [ 0, -0.00066614, 0.00240113 ], [ 0, 0.00240113, 0.00066614 ], [ 0, -0.00240113, -0.00066614 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000357
8.35439
pbe
true
d0ae9cc5b4785cd5499bad2afaaddd90_127_Li4B4Pt10Rh2
[ "B", "Mg", "Rh", "Ti" ]
20
A5B2C2D
B2Mg2Rh5Ti
Mg4 Ti2 B4 Rh10
4
[ 1, 1, 1 ]
3
[ [ 2.95145217, 0, 0 ], [ 0, 9.47240021, 0 ], [ 0, 0, 9.47240021 ] ]
agm005130714
[ [ 0, 6.4052801214229556, 1.6690800164229553 ], [ 0, 3.0671200885770444, 7.803320193577044 ], [ 0, 1.6690800164229553, 3.0671200885770444 ], [ 0, 7.803320193577044, 6.4052801214229556 ], [ 0, 0, 0 ], [ 0, 4.736200105, 4.736200105 ], [ 0, 1.1694248297737642, 5.905624934773765 ], [ 0, 8.302975380226236, 3.566775275226236 ], [ 0, 5.905624934773765, 8.302975380226236 ], [ 0, 3.566775275226236, 1.1694248297737642 ], [ 1.475726085, 2.0455689932055923, 0.6756446151828192 ], [ 1.475726085, 7.426831216794408, 8.79675559481718 ], [ 1.475726085, 0.6756446151828192, 7.426831216794408 ], [ 1.475726085, 6.781769098205592, 4.060555489817181 ], [ 1.475726085, 8.79675559481718, 2.0455689932055923 ], [ 1.475726085, 2.6906311117944073, 5.4118447201828195 ], [ 1.475726085, 5.4118447201828195, 6.781769098205592 ], [ 1.475726085, 4.060555489817181, 2.6906311117944073 ], [ 1.475726085, 4.736200105, 0 ], [ 1.475726085, 0, 4.736200105 ] ]
[{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "Mg", "Mg", "Mg", "Mg", "Ti", "Ti", "B", "B", "B", "B", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.5, 0.1 ]
[ [ 7.0073166, 0, 0 ], [ 0, 7.370026, 0 ], [ 0, 0, 7.370026 ] ]
-135.260283
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.00166934, 0.00166934 ], [ 0, -0.00166934, -0.00166934 ], [ 0, 0.00166934, -0.00166934 ], [ 0, -0.00166934, 0.00166934 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00240042, -0.00240042 ], [ 0, 0.00240042, 0.00240042 ], [ 0, -0.00240042, 0.00240042 ], [ 0, 0.00240042, -0.00240042 ], [ 0, 0.00086002, -0.00476257 ], [ 0, -0.00086002, 0.00476257 ], [ 0, -0.00476257, -0.00086002 ], [ 0, 0.00086002, 0.00476257 ], [ 0, 0.00476257, 0.00086002 ], [ 0, -0.00086002, -0.00476257 ], [ 0, -0.00476257, 0.00086002 ], [ 0, 0.00476257, -0.00086002 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0
6.151463
pbe
true
e08b2b4eb2108065947847148e04aa0f_127_Mg4Ti2B4Rh10
[ "B", "Mo", "Na", "Os" ]
5
A2BCD
BMo2NaOs
Na1 B1 Mo2 Os1
4
[ 1, 1, 1 ]
3
[ [ 4.43680178, 0, 0 ], [ 0, 4.44270284, 0 ], [ 0, 0, 4.43680178 ] ]
agm001563359
[ [ 0, 0, 0 ], [ 0, 0, 2.21840089 ], [ 2.21840089, 0, 0 ], [ 2.21840089, 2.22135142, 2.21840089 ], [ 0, 2.22135142, 0 ] ]
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "Na", "Mo", "Mo", "B", "Os" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ 1.3726728, 0, 0 ], [ 0, 1.0601208, 0 ], [ 0, 0, 1.3726728 ] ]
-23.396572
[ 0.07, 0.949, 0.993, -0.058, 0.087 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
2.128651
3.694636
pbe
true
9f5ffb6c21ab9265a5f80de715df2f60_123_Na1B1Mo2Os1
[ "B", "Mo", "O", "Sr" ]
20
A12B4C3D
B4Mo3O12Sr
Sr1 B4 Mo3 O12
4
[ 1, 1, 1 ]
3
[ [ 6.35944626, 0.04622521, 0.06421944 ], [ -1.48740282, 6.18322945, 0.06421944 ], [ -1.48740282, -1.90181154, 5.88383917 ] ]
agm004707136
[ [ 0, 0, 0 ], [ 5.169553943467935, -0.5557155859932967, 3.006139025 ], [ -1.7849133234679355, 1.3005732883343026, 5.585031170476256 ], [ 1.6923203100000002, 5.7466069776589945, 0.4272468795237439 ], [ 1.6923203100000004, 2.16382156, 3.006139025 ], [ 2.8538632947703686, 2.7879343090216957, 0.06421944 ], [ 2.018180145229632, -1.0315253427228, 3.283921727774608 ], [ -1.48740282, 2.571234153701104, 2.664136882225392 ], [ 1.6923203100000002, 1.0361671785037716, 3.817825656557374 ], [ 4.9534133487127345, 2.9734113736709897, 0.5875476648284236 ], [ -1.5687727287127347, 4.714315599272963, 3.006139025 ], [ 1.6923203100000004, -1.1962622929439533, 5.424730385171577 ], [ 0.6688061709963447, 5.624289156499399, 1.3294544940031408 ], [ -0.6702781631598647, 0.5227064718663698, 5.755422185870126 ], [ 5.297448616650915, 0.6245052119933746, 2.3225870917807683 ], [ 2.7158344490036552, 4.852231702830188, 0.2568558641298741 ], [ -1.9128079966509144, 2.3234055313110598, 4.682823555996859 ], [ 4.054918783159866, -0.964208714500392, 3.689690958219231 ], [ 2.7867530725482634, 2.4355223688357475, 2.1944523934426257 ], [ 0.5978875474517366, 3.0197751326604805, 3.006139025 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
[ "Sr", "B", "B", "B", "B", "Mo", "Mo", "Mo", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.2, 0.15, 0.6, 0.05 ]
[ [ 0.6772016, 0.02440754, 0.03390874 ], [ 0.02440754, 0.6893203, 0.04335613 ], [ 0.03390874, 0.04335613, 0.71834606 ] ]
-153.489444
[ 0.008, 0.024, 0.024, 0.024, 0.028, 2.525, 2.525, 2.525, -0.027, 0.007, 0.007, 0.007, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, -0.027, -0.027 ]
[ [ 0, 0, 0 ], [ -0.00079603, 0.00062258, 0 ], [ 0.00079603, 0.00019762, -0.00059038 ], [ 0, -0.0008202, 0.00059038 ], [ 0, 0, 0 ], [ 0.00035396, -0.00027683, 0 ], [ -0.00035396, -0.00008787, 0.00026251 ], [ 0, 0.0003647, -0.00026251 ], [ 0, 0.00019587, -0.00014099 ], [ 0.0000139, 0.00000345, -0.00001031 ], [ -0.0000139, 0.00001087, 0 ], [ 0, -0.00001432, 0.00001031 ], [ -0.00157543, 0.00369731, 0.00062708 ], [ -0.00018233, -0.00166851, 0.00370515 ], [ 0.00396797, 0.00079722, -0.00040612 ], [ 0.00157543, 0.00057897, -0.00370515 ], [ -0.00396797, 0.00063817, -0.00062708 ], [ 0.00018233, -0.00404316, 0.00040612 ], [ -0.0001901, -0.00004719, 0.00014099 ], [ 0.0001901, -0.00014867, 0 ] ]
8
4.833726
pbe
true
b3ff689daf49ef633dd94d28e5795ade_155_Sr1B4Mo3O12
[ "B", "Mo", "Pb", "Rb" ]
5
A2BCD
B2MoPbRb
Rb1 B2 Mo1 Pb1
4
[ 1, 1, 1 ]
3
[ [ 4.51683638, 0, 0 ], [ 0, 5.28919879, 0 ], [ 0, 0, 4.51683638 ] ]
agm001512772
[ [ 0, 2.644599395, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.25841819 ], [ 2.25841819, 0, 0 ], [ 2.25841819, 2.644599395, 2.25841819 ] ]
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "Pb", "Mo", "B", "B", "Rb" ]
2023-11-16 06:57:59
[ 0.4, 0.2, 0.2, 0.2 ]
[ [ 2.6455412, 0, 0 ], [ 0, -0.8112252, 0 ], [ 0, 0, 2.6455412 ] ]
-24.085502
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000001
2.600364
pbe
true
e05aa3f93ff87cea1d300f962c151021_123_Rb1B2Mo1Pb1
[ "B", "N", "P", "Pu" ]
20
A6B2CD
BN6P2Pu
Pu2 B2 P4 N12
4
[ 1, 1, 1 ]
3
[ [ 5.54721629, 0.22059063, 0.22892328 ], [ 2.05969479, 6.26603907, 0.24709346 ], [ 2.05969479, 0.01469621, 6.27089187 ] ]
agm004979332
[ [ 3.4464988625, 5.367274066141733, 1.2235151964887483 ], [ 6.220107007499999, 1.1340518438582665, 5.5233934135112515 ], [ 3.4464988625, 1.3204970846261757, 5.122992363683832 ], [ 6.220107007499999, 5.1808288253738235, 1.6239162463161672 ], [ 4.784805124400968, 4.955045673134884, 4.210994390404158 ], [ 2.1081926005990317, 2.366569572099577, 1.524740551157722 ], [ 4.8818007455990315, 1.546280236865116, 2.5359142195958415 ], [ 7.558413269400967, 4.134756337900423, 5.222168058842278 ], [ 4.7434975482136625, 6.215699486393184, 5.2848741685768275 ], [ 2.149500176786337, 1.3401490123251891, 0.2251534439351923 ], [ 4.923108321786336, 0.2856264236068153, 1.4620344414231725 ], [ 7.517105693213663, 5.16117689767481, 6.521755166064808 ], [ 5.142745291051815, 5.233543056952778, 2.6744259160344135 ], [ 1.7502524339481844, 3.9124038881123417, 1.3033817067317552 ], [ 4.5238605789481845, 1.2677828530472222, 4.072482693965586 ], [ 7.916353436051815, 2.588922021887658, 5.4435269032682445 ], [ 3.1427213057679966, 4.647896097511913, 4.027771108863574 ], [ 3.7502764192320033, 2.538283617120363, 1.8384696059649088 ], [ 6.523884564232003, 1.853429812488087, 2.7191375011364265 ], [ 5.916329450767996, 3.963042292879637, 4.908439004035091 ] ]
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Pu", "Pu", "B", "B", "P", "P", "P", "P", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ]
2023-11-16 06:57:59
[ 0.1, 0.6, 0.2, 0.1 ]
[ [ 1.0091449, -0.13575087, -0.14087877 ], [ -0.13575067, 0.8437803, -0.0956727 ], [ -0.14087854, -0.0956727, 0.8366839 ] ]
-174.261133
[ 3.815, 3.815, 0.009, 0.009, 0.009, 0.009, 0.009, 0.009, -0.143, -0.143, -0.143, -0.143, -0.125, -0.125, -0.125, -0.125, -0.074, -0.074, -0.074, -0.074 ]
[ [ 0, 0.00314427, -0.00302982 ], [ 0, -0.00314427, 0.00302982 ], [ 0, 0.00222507, -0.00214408 ], [ 0, -0.00222507, 0.00214408 ], [ -0.00166812, 0.00345518, -0.0006381 ], [ 0.00166812, 0.00076572, -0.00342915 ], [ 0.00166812, -0.00345518, 0.0006381 ], [ -0.00166812, -0.00076572, 0.00342915 ], [ -0.00089813, 0.00031863, -0.00109476 ], [ 0.00089813, 0.00110581, -0.00027784 ], [ 0.00089813, -0.00031863, 0.00109476 ], [ -0.00089813, -0.00110581, 0.00027784 ], [ -0.00183131, -0.00109915, 0.00211929 ], [ 0.00183131, -0.00215857, 0.00101986 ], [ 0.00183131, 0.00109915, -0.00211929 ], [ -0.00183131, 0.00215857, -0.00101986 ], [ 0.00309555, 0.00014543, 0.00212628 ], [ -0.00309555, -0.00211943, -0.00022414 ], [ -0.00309555, -0.00014543, -0.00212628 ], [ 0.00309555, 0.00211943, 0.00022414 ] ]
5.996028
10.043304
pbe
true
45a3c371557ff6e414bf7e7d04208a84_15_Pu2B2P4N12
[ "B", "Nd", "Pt", "Si" ]
15
A9B3C2D
B2Nd3Pt9Si
Nd3 Si1 B2 Pt9
4
[ 1, 1, 1 ]
3
[ [ 5.83617081, 0, 0 ], [ -2.91808541, 5.05427219, 0 ], [ 0, 0, 9.07201226 ] ]
agm004675341
[ [ -3.251418773564097e-8, 3.3695148101809074, 5.52607320254566 ], [ 0, 0, 0 ], [ 2.918085432514187, 1.6847573798190925, 3.54593905745434 ], [ 0, 0, 4.53600613 ], [ -3.251418773564097e-8, 3.3695148101809074, 1.3698378353713276 ], [ 2.918085432514187, 1.6847573798190925, 7.702174424628672 ], [ 4.396953403834435, 0.8309325576658239, 6.407344440223636 ], [ 2.9180854016440194, 3.3924070746683523, 6.407344440223636 ], [ 1.4392174045215442, 0.8309325576658239, 6.407344440223636 ], [ 1.4788679954784556, 4.223339632334176, 2.664667819776362 ], [ -1.6440203263472119e-9, 1.6618651153316477, 2.664667819776362 ], [ -1.4788680038344357, 4.223339632334176, 2.664667819776362 ], [ 2.918085405, 0, 0 ], [ -1.459042705, 2.527136095, 0 ], [ 1.4590426999999997, 2.527136095, 0 ] ]
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Nd", "Nd", "Nd", "Si", "B", "B", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]
2023-11-16 06:57:59
[ 0.13333333333333333, 0.2, 0.6, 0.06666666666666667 ]
[ [ -0.12254848, 0, 0 ], [ 0, -0.12254848, 0 ], [ 0, 0, 0.26877287 ] ]
-99.961431
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0.0006134 ], [ 0, 0, 0 ], [ 0, 0, -0.0006134 ], [ 0, 0, 0 ], [ 0, 0, 0.00169767 ], [ 0, 0, -0.00169767 ], [ -0.00039057, 0.00022549, -0.00216626 ], [ 0, -0.00045099, -0.00216626 ], [ 0.00039057, 0.00022549, -0.00216626 ], [ -0.00039057, -0.00022549, 0.00216626 ], [ 0, 0.00045099, 0.00216626 ], [ 0.00039057, -0.00022549, 0.00216626 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000036
6.533557
pbe
true
30b885c9f78ed5e1b3eac4a4366ef2b9_164_Nd3Si1B2Pt9
[ "B", "Ni", "Rh", "Y" ]
20
A5B2C2D
B2NiRh5Y2
Y4 Ni2 B4 Rh10
4
[ 1, 1, 1 ]
3
[ [ 3.21000412, 0, 0 ], [ 0, 9.43852241, 0 ], [ 0, 0, 9.43852241 ] ]
agm005135436
[ [ 0, 6.384034205871038, 1.6647730008710389 ], [ 0, 3.054488204128961, 7.7737494091289605 ], [ 0, 1.6647730008710389, 3.054488204128961 ], [ 0, 7.7737494091289605, 6.384034205871038 ], [ 0, 0, 0 ], [ 0, 4.719261205, 4.719261205 ], [ 0, 1.1746178844997093, 5.893879089499708 ], [ 0, 8.26390452550029, 3.54464332050029 ], [ 0, 5.893879089499708, 8.26390452550029 ], [ 0, 3.54464332050029, 1.1746178844997093 ], [ 1.60500206, 2.0665757135111678, 0.6571087975615107 ], [ 1.60500206, 7.371946696488831, 8.781413612438488 ], [ 1.60500206, 0.6571087975615107, 7.371946696488831 ], [ 1.60500206, 6.785836918511167, 4.0621524074384885 ], [ 1.60500206, 8.781413612438488, 2.0665757135111678 ], [ 1.60500206, 2.652685491488832, 5.37637000256151 ], [ 1.60500206, 5.37637000256151, 6.785836918511167 ], [ 1.60500206, 4.0621524074384885, 2.652685491488832 ], [ 1.60500206, 4.719261205, 0 ], [ 1.60500206, 0, 4.719261205 ] ]
[{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
[ "Y", "Y", "Y", "Y", "Ni", "Ni", "B", "B", "B", "B", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]
2023-11-16 06:57:59
[ 0.2, 0.1, 0.5, 0.2 ]
[ [ -0.30062485, 0, 0 ], [ 0, -0.10331015, 0 ], [ 0, 0, -0.10331015 ] ]
-149.742437
[ -0.012, -0.012, -0.012, -0.012, 0.627, 0.627, -0.001, -0.001, -0.001, -0.001, 0.082, 0.082, 0.082, 0.082, 0.082, 0.082, 0.082, 0.082, 0.044, 0.044 ]
[ [ 0, 0.00059939, 0.00059939 ], [ 0, -0.00059939, -0.00059939 ], [ 0, 0.00059939, -0.00059939 ], [ 0, -0.00059939, 0.00059939 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00067968, 0.00067968 ], [ 0, -0.00067968, -0.00067968 ], [ 0, 0.00067968, -0.00067968 ], [ 0, -0.00067968, 0.00067968 ], [ 0, 0.00078434, -0.00065409 ], [ 0, -0.00078434, 0.00065409 ], [ 0, -0.00065409, -0.00078434 ], [ 0, 0.00078434, 0.00065409 ], [ 0, 0.00065409, 0.00078434 ], [ 0, -0.00078434, -0.00065409 ], [ 0, -0.00065409, 0.00078434 ], [ 0, 0.00065409, -0.00078434 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.853262
15.951476
pbe
true
a15e8155cc4006bbc168a6fa1ea962dd_127_Y4Ni2B4Rh10
[ "B", "O", "Os", "Zr" ]
5
A2BCD
BO2OsZr
Zr1 B1 Os1 O2
4
[ 1, 1, 1 ]
3
[ [ 3.65308588, 0, 0 ], [ 0, 6.149136, 0 ], [ 0, 0, 3.65308588 ] ]
agm001452927
[ [ 1.82654294, 3.074568, 1.82654294 ], [ 0, 0, 0 ], [ 0, 0, 1.82654294 ], [ 1.82654294, 0, 0 ], [ 0, 3.074568, 0 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "B", "Os", "O", "O", "Zr" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ 4.9472713, 0, 0 ], [ 0, -2.385544, 0 ], [ 0, 0, 4.9472713 ] ]
-36.73991
[ 0.026, -0.013, -0.001, -0.001, 0.054 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.139768
4.330818
pbe
true
b081b2f5a7a7e8ea9886821c805afca8_123_Zr1B1Os1O2
[ "Ba", "Be", "Nb", "Se" ]
5
A2BCD
BaBeNb2Se
Ba1 Be1 Nb2 Se1
4
[ 1, 1, 1 ]
3
[ [ 5.17540591, 0, 0 ], [ 0, 5.79654719, 0 ], [ 0, 0, 5.17540591 ] ]
agm001488903
[ [ 2.587702955, 2.898273595, 2.587702955 ], [ 0, 0, 2.587702955 ], [ 2.587702955, 0, 0 ], [ 0, 0, 0 ], [ 0, 2.898273595, 0 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}]
[ "Be", "Nb", "Nb", "Ba", "Se" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ -1.4391223, 0, 0 ], [ 0, 1.172358, 0 ], [ 0, 0, -1.4391223 ] ]
-16.239059
[ 0, 0, 0.001, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000887
6.270153
pbe
true
96ce0c547d052ee98392ababaa1c87c7_123_Ba1Be1Nb2Se1
[ "Ba", "Be", "Si", "Tl" ]
5
A2BCD
BaBeSi2Tl
Ba1 Be1 Tl1 Si2
4
[ 1, 1, 1 ]
3
[ [ 5.22579581, 0, 0 ], [ 0, 6.52685981, 0 ], [ 0, 0, 5.22579581 ] ]
agm001509617
[ [ 2.612897905, 3.263429905, 2.612897905 ], [ 0, 0, 0 ], [ 0, 0, 2.612897905 ], [ 2.612897905, 0, 0 ], [ 0, 3.263429905, 0 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Be", "Tl", "Si", "Si", "Ba" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ 1.1809559, 0, 0 ], [ 0, -1.2171246, 0 ], [ 0, 0, 1.1809559 ] ]
-12.679082
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
4.511199
pbe
true
235dd708d538eb48e886cdaa6ef487eb_123_Ba1Be1Tl1Si2
[ "Ba", "Bi", "Mn", "O" ]
15
A9B3C2D
Ba3Bi2MnO9
Ba3 Mn1 Bi2 O9
4
[ 1, 1, 1 ]
3
[ [ 6.02469727, 0, 0 ], [ -3.01234863, 5.21754088, 0 ], [ 0, 0, 7.41182312 ] ]
agm004674114
[ [ -2.6790153085373492e-8, 3.4783606040584694, 4.900318109836718 ], [ 0, 0, 0 ], [ 3.012348666790153, 1.7391802759415302, 2.5115050101632814 ], [ 0, 0, 3.70591156 ], [ -2.6790153085373492e-8, 3.4783606040584694, 1.330872147703384 ], [ 3.012348666790153, 1.7391802759415302, 6.080950972296616 ], [ 4.5900119207291405, 0.8283159721206887, 4.87367149394685 ], [ 3.0123486082889532, 3.560908987934031, 4.87367149394685 ], [ 1.4346852906114465, 0.8283159721206887, 4.87367149394685 ], [ 1.5776633493885535, 4.389224907879311, 2.53815162605315 ], [ 3.171104637018218e-8, 1.6566318920659688, 2.53815162605315 ], [ -1.577663280729141, 4.389224907879311, 2.53815162605315 ], [ 3.012348635, 0, 0 ], [ -1.506174315, 2.60877044, 0 ], [ 1.50617432, 2.60877044, 0 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Ba", "Ba", "Ba", "Mn", "Bi", "Bi", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.2, 0.13333333333333333, 0.06666666666666667, 0.6 ]
[ [ 0.7059899, 0, 0 ], [ 0, 0.7059899, 0 ], [ 0, 0, 0.72226095 ] ]
-93.365708
[ 0.004, 0.002, 0.004, 3.767, 0.014, 0.014, -0.041, -0.041, -0.041, -0.041, -0.041, -0.041, 0.018, 0.018, 0.018 ]
[ [ 0, 0, 0.00048114 ], [ 0, 0, 0 ], [ 0, 0, -0.00048114 ], [ 0, 0, 0 ], [ 0, 0, 0.00067872 ], [ 0, 0, -0.00067872 ], [ -0.00026598, 0.00015356, -0.00075138 ], [ 0, -0.00030713, -0.00075138 ], [ 0.00026598, 0.00015356, -0.00075138 ], [ -0.00026598, -0.00015356, 0.00075138 ], [ 0, 0.00030713, 0.00075138 ], [ 0.00026598, -0.00015356, 0.00075138 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
3.736383
2.528409
pbe
true
53927e31dd667d9415948e833037f232_164_Ba3Mn1Bi2O9
[ "Ba", "Bi", "O", "Tb" ]
14
A8B3C2D
Ba3Bi2O8Tb
Ba3 Tb1 Bi2 O8
4
[ 1, 1, 1 ]
3
[ [ 6.30944437, 0, 0 ], [ -3.15472219, 5.46413911, 0 ], [ 0, 0, 8.14407501 ] ]
agm004669291
[ [ -3.488055559255446e-8, 3.6427594248804636, 5.115534578401296 ], [ 3.1547222148805556, 1.821379685119536, 3.028540431598704 ], [ 0, 0, 0 ], [ 0, 0, 4.072037505 ], [ -3.488055559255446e-8, 3.6427594248804636, 1.5740242714367232 ], [ 3.1547222148805556, 1.821379685119536, 6.5700507385632765 ], [ -3.488055559255446e-8, 3.6427594248804636, 7.532156577840634 ], [ 3.1547222148805556, 1.821379685119536, 0.6119184321593665 ], [ -1.6095894861478786, 4.57205632767221, 2.6941859207076546 ], [ 4.7643116661478775, 0.8920827823277895, 5.449889089292346 ], [ -3.317983555618653e-8, 1.7841656192969702, 2.6941859207076546 ], [ 3.1547222131798347, 3.6799734907030297, 5.449889089292346 ], [ 1.6095894146860477, 4.57205632767221, 2.6941859207076546 ], [ 1.5451327653139513, 0.8920827823277895, 5.449889089292346 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Ba", "Ba", "Ba", "Tb", "Bi", "Bi", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.21428571428571427, 0.14285714285714285, 0.5714285714285714, 0.07142857142857142 ]
[ [ 0.57055706, 0, 0 ], [ 0, 0.57055706, 0 ], [ 0, 0, 0.17291082 ] ]
-86.755763
[ 0.014, 0.014, -0.002, 0.051, 0.038, 0.038, 0.167, 0.167, 0.064, 0.064, 0.064, 0.064, 0.064, 0.064 ]
[ [ 0, 0, 0.00126947 ], [ 0, 0, -0.00126947 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00315831 ], [ 0, 0, -0.00315831 ], [ 0, 0, 0.00440511 ], [ 0, 0, -0.00440511 ], [ -0.00188258, 0.00108691, 0.00120355 ], [ 0.00188258, -0.00108691, -0.00120355 ], [ 0, -0.00217381, 0.00120355 ], [ 0, 0.00217381, -0.00120355 ], [ 0.00188258, 0.00108691, 0.00120355 ], [ -0.00188258, -0.00108691, -0.00120355 ] ]
0.952424
5.354724
pbe
true
e1e6cc4e40a2a7acc7f1fe61b8f719a4_164_Ba3Tb1Bi2O8
[ "Ba", "Br", "Ge", "Pd" ]
5
A2BCD
Ba2BrGePd
Ba2 Ge1 Pd1 Br1
4
[ 1, 1, 1 ]
3
[ [ 6.27691916, 0, 0 ], [ 0, 6.27691916, 0 ], [ 0, 0, 4.68838079 ] ]
agm001668102
[ [ 0, 0, 2.344190395 ], [ 3.13845958, 3.13845958, 2.344190395 ], [ 0, 3.13845958, 0 ], [ 3.13845958, 0, 0 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
[ "Ge", "Br", "Ba", "Ba", "Pd" ]
2023-11-16 06:57:59
[ 0.4, 0.2, 0.2, 0.2 ]
[ [ 1.3777926, 0, 0 ], [ 0, 1.3777926, 0 ], [ 0, 0, 1.3457577 ] ]
-19.83001
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000001
2.144498
pbe
true
ebdf9ecddc144f2cd6ccaf0e0098ddb7_123_Ba2Ge1Pd1Br1
[ "Ba", "Cd", "Mg", "Ni" ]
5
A2BCD
Ba2CdMgNi
Ba2 Mg1 Cd1 Ni1
4
[ 1, 1, 1 ]
3
[ [ 5.96475831, 0, 0 ], [ 0, 5.96475831, 0 ], [ 0, 0, 5.11253957 ] ]
agm001647329
[ [ 0, 0, 0 ], [ 2.982379155, 2.982379155, 2.556269785 ], [ 0, 2.982379155, 0 ], [ 2.982379155, 0, 0 ], [ 0, 0, 2.556269785 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
[ "Ni", "Mg", "Ba", "Ba", "Cd" ]
2023-11-16 06:57:59
[ 0.4, 0.2, 0.2, 0.2 ]
[ [ -0.59319866, 0, 0 ], [ 0, -0.59319866, 0 ], [ 0, 0, -0.5344027 ] ]
-12.211657
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0
3.751178
pbe
true
9454a4d45d9e21e714e00c29337f0ff9_123_Ba2Mg1Cd1Ni1
[ "Ba", "Cd", "Ru", "Si" ]
5
A2BCD
BaCdRu2Si
Ba1 Cd1 Si1 Ru2
4
[ 1, 1, 1 ]
3
[ [ 5.02673454, 0, 0 ], [ 0, 5.94226376, 0 ], [ 0, 0, 5.02673454 ] ]
agm001602960
[ [ 0, 0, 2.51336727 ], [ 2.51336727, 0, 0 ], [ 2.51336727, 2.97113188, 2.51336727 ], [ 0, 0, 0 ], [ 0, 2.97113188, 0 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Ru", "Ru", "Si", "Ba", "Cd" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ -0.70917886, 0, 0 ], [ 0, 1.1929278, 0 ], [ 0, 0, -0.70917886 ] ]
-15.15665
[ 0.526, 0.526, -0.081, -0.033, -0.009 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.754943
6.901468
pbe
true
6aeba587c570aee9006a7498eb9b7b66_123_Ba1Cd1Si1Ru2
[ "Ba", "Cd", "Pd", "Si" ]
18
A12B3C2D
Ba2CdPd12Si3
Ba2 Cd1 Si3 Pd12
4
[ 1, 1, 1 ]
3
[ [ 7.70199858, -0.50737888, -0.35987895 ], [ 3.36246122, 6.94781045, -0.35987895 ], [ 3.36246122, 1.95723079, 6.67613889 ] ]
agm004496036
[ [ 8.761050321928789, 5.099656567089689, 3.61713726148686 ], [ 5.66587069807121, 3.2980057929103106, 2.3392437285131393 ], [ 0, 0, 0 ], [ 3.85099929, -0.25368944, -0.179939475 ], [ 1.68123061, 3.473905225, -0.179939475 ], [ 1.68123061, 0.978615395, 3.338069445 ], [ 6.7480983736124065, 3.927951891864666, 5.841552035142282 ], [ 10.881601377577413, 6.333992830333809, 1.8991794821438737 ], [ 8.753264604103506, 7.542766705925097, 5.35001174037576 ], [ 9.255604914429476, 2.503831218299132, 1.7759433558093345 ], [ 10.881601377577413, 3.8863507592608455, 5.35001174037576 ], [ 6.7480983736124065, 6.811648954889519, 1.7759433558093345 ], [ 7.678822646387594, 4.469710468135335, 0.11482895485771828 ], [ 3.5453196424225872, 2.0636695296661913, 4.057201507856126 ], [ 5.673656415896493, 0.8548956540749033, 0.60636924962424 ], [ 5.171316105570526, 5.893831141700869, 4.180437634190666 ], [ 3.5453196424225872, 4.5113116007391545, 0.60636924962424 ], [ 7.678822646387594, 1.5860134051104822, 4.180437634190666 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Ba", "Ba", "Cd", "Si", "Si", "Si", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]
2023-11-16 06:57:59
[ 0.1111111111111111, 0.05555555555555555, 0.6666666666666666, 0.16666666666666666 ]
[ [ 6.0290956, -0.13657805, -0.0968735 ], [ -0.13657805, 6.1842327, -0.05638839 ], [ -0.0968735, -0.05638839, 6.2237363 ] ]
-88.431877
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00152592, 0.00088821, 0.00063 ], [ -0.00152592, -0.00088821, -0.00063 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00237816, -0.00138429, 0.00260571 ], [ 0.00199595, 0.00116181, -0.00103542 ], [ 0.00046996, 0.00202849, 0.00143879 ], [ 0.00056599, -0.0030564, -0.00216788 ], [ 0.00199595, -0.00059312, 0.00143879 ], [ -0.00237816, 0.00200157, -0.00216788 ], [ 0.00237816, 0.00138429, -0.00260571 ], [ -0.00199595, -0.00116181, 0.00103542 ], [ -0.00046996, -0.00202849, -0.00143879 ], [ -0.00056599, 0.0030564, 0.00216788 ], [ -0.00199595, 0.00059312, -0.00143879 ], [ 0.00237816, -0.00200157, 0.00216788 ] ]
-0.000003
6.174109
pbe
true
694784fda467388f8fc602c5a47a2eea_166_Ba2Cd1Si3Pd12