LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Cs", "Hg", "S", "Sc" ]

24

A3BCD

CsHgS3Sc

Cs1 Hg1 S3 Sc1

4

[ 1, 1, 1 ]

3

[ [ 11.195552319, 0, 0 ], [ 0, 3.914094425, 0 ], [ 0, 0, 15.804127913 ] ]

oqmd-7849926

[ [ 8.4501, 2.93557, 0.15629 ], [ 2.85232, 2.93557, 7.74578 ], [ 8.34323, 0.97852, 8.05835 ], [ 2.74545, 0.97852, 15.64784 ], [ 8.68817, 0.97852, 3.5527600000000006 ], [ 3.0903900000000006, 0.97852, 4.34931 ], [ 8.10516, 2.93557, 11.454820000000002 ], [ 2.50738, 2.93557, 12.25137 ], [ 10.77442, 0.97852, 2.22386 ], [ 6.3512200000000005, 0.97852, 2.41558 ], [ 2.72308, 2.93557, 2.68206 ], [ 8.32085, 2.93557, 5.220010000000001 ], [ 0.75344, 0.97852, 5.48649 ], [ 5.176640000000001, 0.97852, 5.678210000000001 ], [ 6.01891, 2.93557, 10.12592 ], [ 10.44211, 2.93557, 10.317640000000004 ], [ 2.8747, 0.97852, 10.58412 ], [ 8.47248, 0.97852, 13.122070000000004 ], [ 4.84433, 2.93557, 13.388550000000002 ], [ 0.42113000000000006, 2.93557, 13.58027 ], [ 0.48539, 2.93557, 3.75901 ], [ 6.08316, 2.93557, 4.14306 ], [ 5.11239, 0.97852, 11.66107 ], [ 10.71017, 0.97852, 12.045120000000002 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]

[ "Cs", "Cs", "Cs", "Cs", "Hg", "Hg", "Hg", "Hg", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Sc", "Sc", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 2.44372385, 0, 0 ], [ 0, 4.14156659, 0 ], [ 0, 0, 5.69950655 ] ]

-107.009

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.040917, 0, -0.03111 ], [ -0.040917, 0, 0.03111 ], [ 0.040917, 0, -0.03111 ], [ 0.040917, 0, 0.03111 ], [ -0.032796, 0, -0.003268 ], [ -0.032796, 0, 0.003268 ], [ 0.032796, 0, -0.003268 ], [ 0.032796, 0, 0.003268 ], [ 0.00526, 0, -0.035861 ], [ 0.002673, 0, -0.00071 ], [ -0.01654, 0, 0.024758 ], [ -0.01654, 0, -0.024758 ], [ 0.002673, 0, 0.00071 ], [ 0.00526, 0, 0.035861 ], [ -0.00526, 0, -0.035861 ], [ -0.002673, 0, -0.00071 ], [ 0.01654, 0, 0.024758 ], [ 0.01654, 0, -0.024758 ], [ -0.002673, 0, 0.00071 ], [ -0.00526, 0, 0.035861 ], [ 0.039166, 0, -0.007812 ], [ 0.039166, 0, 0.007812 ], [ -0.039166, 0, -0.007812 ], [ -0.039166, 0, 0.007812 ] ]

0.002712

null

pbe

true

5999ef142efaaf6934b71e7ca2911dfd_62_Cs4Sc4Hg4S12

[ "Cl", "Nb", "O" ]

40

A5B3C2

Cl5Nb3O2

Cl5 Nb3 O2

3

[ 1, 1, 1 ]

3

[ [ 8.164544, 0, 0 ], [ 0, 14.63696, 0 ], [ 0, 0, 6.735473 ] ]

oqmd-2357457

[ [ 2.6618299999999984, 1.6251800000000052, 0 ], [ 5.762950000000002, 2.061279999999994, 0 ], [ 6.3286700000000025, 5.429419999999993, 0 ], [ 1.707269999999998, 5.467489999999994, 0 ], [ 6.457279999999996, 9.169470000000006, 0 ], [ 1.83587, 9.207539999999993, 0 ], [ 2.401590000000001, 12.575680000000006, 0 ], [ 5.502709999999996, 13.011779999999996, 0 ], [ 0, 0, 1.6259700000000028 ], [ 4.082270000000001, 7.31848, 1.741769999999997 ], [ 5.789539999999999, 1.850990000000006, 3.36774 ], [ 2.2464000000000013, 1.889060000000007, 3.36774 ], [ 1.6806800000000004, 5.257200000000007, 3.36774 ], [ 6.7441, 5.6932999999999945, 3.36774 ], [ 1.420440000000003, 8.943660000000005, 3.36774 ], [ 6.483870000000002, 9.379759999999994, 3.36774 ], [ 5.918150000000001, 12.747899999999992, 3.36774 ], [ 2.375000000000003, 12.785969999999994, 3.36774 ], [ 4.082270000000001, 7.31848, 4.993700000000001 ], [ 0, 0, 5.109510000000004 ], [ 0.2173500000000002, 1.9712999999999987, 0 ], [ 7.947199999999996, 12.66566, 0 ], [ 1.9616899999999975, 3.5133999999999945, 1.4239599999999972 ], [ 6.202859999999996, 11.123560000000005, 1.4239599999999972 ], [ 6.043959999999999, 3.8050800000000056, 1.9437800000000025 ], [ 2.120590000000003, 10.831879999999996, 1.9437800000000025 ], [ 4.299619999999999, 5.347180000000002, 3.36774 ], [ 3.8649200000000032, 9.28978, 3.36774 ], [ 6.043959999999999, 3.8050800000000056, 4.791699999999997 ], [ 2.120590000000003, 10.831879999999996, 4.791699999999997 ], [ 1.9616899999999975, 3.5133999999999945, 5.31151 ], [ 6.202859999999996, 11.123560000000005, 5.31151 ], [ 8.089760000000002, 3.314870000000004, 1.498610000000002 ], [ 0.07477999999999996, 11.322089999999996, 1.498610000000002 ], [ 4.007490000000001, 4.003609999999997, 1.869129999999998 ], [ 4.157050000000003, 10.633350000000004, 1.869129999999998 ], [ 4.007490000000001, 4.003609999999997, 4.86634 ], [ 4.157050000000003, 10.633350000000004, 4.86634 ], [ 8.089760000000002, 3.314870000000004, 5.236869999999998 ], [ 0.07477999999999996, 11.322089999999996, 5.236869999999998 ] ]

[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.5, 0.3, 0.2 ]

[ [ 12.162, 0, 0 ], [ 0, 11.98815, 0 ], [ 0, 0, 12.55401 ] ]

-263.033

[ 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.035382, 0.022038, 0 ], [ -0.001677, 0.002323, 0 ], [ 0.004136, -0.011844, 0 ], [ -0.019607, 0.010267, 0 ], [ 0.019607, -0.010267, 0 ], [ -0.004136, 0.011844, 0 ], [ 0.001677, -0.002323, 0 ], [ -0.035382, -0.022038, 0 ], [ 0, 0, 0.001674 ], [ 0, 0, -0.001674 ], [ -0.019607, -0.010267, 0 ], [ 0.004136, 0.011844, 0 ], [ -0.001677, -0.002323, 0 ], [ 0.035382, -0.022038, 0 ], [ -0.035382, 0.022038, 0 ], [ 0.001677, 0.002323, 0 ], [ -0.004136, -0.011844, 0 ], [ 0.019607, 0.010267, 0 ], [ 0, 0, 0.001674 ], [ 0, 0, -0.001674 ], [ 0.0191, 0.029064, 0 ], [ -0.0191, -0.029064, 0 ], [ 0.016241, -0.028728, 0.027149 ], [ -0.016241, 0.028728, 0.027149 ], [ 0.016241, 0.028728, -0.027149 ], [ -0.016241, -0.028728, -0.027149 ], [ 0.0191, -0.029064, 0 ], [ -0.0191, 0.029064, 0 ], [ 0.016241, 0.028728, 0.027149 ], [ -0.016241, -0.028728, 0.027149 ], [ 0.016241, -0.028728, -0.027149 ], [ -0.016241, 0.028728, -0.027149 ], [ -0.032041, 0.002309, 0.021586 ], [ 0.032041, -0.002309, 0.021586 ], [ -0.032041, -0.002309, -0.021586 ], [ 0.032041, 0.002309, -0.021586 ], [ -0.032041, -0.002309, 0.021586 ], [ 0.032041, 0.002309, 0.021586 ], [ -0.032041, 0.002309, -0.021586 ], [ 0.032041, -0.002309, -0.021586 ] ]

-0.008023

null

pbe

true

5ba60de4d1371977af5059705638eb72_58_Nb12Cl20O8

[ "Cl", "Sn", "Tl" ]

7

A4B2C

Cl4SnTl2

Cl4 Sn1 Tl2

3

[ 1, 1, 1 ]

3

[ [ -2.764296885, 2.764296885, 7.979577715 ], [ 2.764296885, -2.764296885, 7.979577715 ], [ 2.764296885, 2.764296885, -7.979577715 ] ]

oqmd-7986242

[ [ -8.397825429269516e-18, 8.397825429269516e-18, 2.8068799999999996 ], [ 2.1158373505748752e-16, -2.1158373505748752e-16, 13.152279999999998 ], [ 8.120797651266121e-17, 2.7643, -1.0902344138966123e-16 ], [ 2.7643, 3.032525814376925e-16, -9.972018610897865e-16 ], [ 0, 0, 0 ], [ -1.4735028427334444e-17, 1.4735028427334444e-17, 5.725179999999999 ], [ -6.458962064121666e-17, 6.458962064121666e-17, 10.23398 ] ]

[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]

[ "Cl", "Cl", "Cl", "Cl", "Sn", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.5714285714285714, 0.14285714285714285, 0.2857142857142857 ]

[ [ 6.00188929, 0, 0 ], [ 0, 6.00188929, 0 ], [ 0, 0, 5.55773058 ] ]

-22.9721

[ 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.012779 ], [ 0, 0, 0.012779 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.037713 ], [ 0, 0, -0.037713 ] ]

null

pbe

false

9bd3f3a858d71e40818306c2d01c6413_139_Tl2Sn1Cl4

[ "Dy", "Rh", "Sn" ]

6

ABC

DyRhSn

Dy1 Rh1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 4.694853975, 0, 0 ], [ -2.347426987, 4.065862809, 0 ], [ 0, 0, 6.674050472 ] ]

oqmd-5753467

[ [ 0, 0, 0 ], [ 0, 0, 3.3370299999999995 ], [ -1.760348723825935e-17, 2.71058, 1.66851 ], [ 2.3474299999999997, 1.35529, 5.00554 ], [ 2.3474299999999997, 1.35529, 1.66851 ], [ -1.760348723825935e-17, 2.71058, 5.00554 ] ]

[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Dy", "Dy", "Rh", "Rh", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.21568511, 0, 0 ], [ 0, 4.21568511, 0 ], [ 0, 0, 3.98934414 ] ]

-36.6654

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.00467

null

pbe

false

9835ecc8eb2735ebcf0dd35e83c98145_194_Dy2Sn2Rh2

[ "As", "Ce", "O", "P" ]

8

ABCD

AsCeOP

As1 Ce1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 4.365097522, 0, 0 ], [ 0, 6.250630534, 0 ], [ 0, 0, 6.367340085 ] ]

oqmd-7110832

[ [ 2.18255, 5.34972, 0.34528 ], [ 2.18255, 0.90092, 3.5289499999999996 ], [ 0, 4.66591, 2.9297 ], [ 0, 1.58473, 6.113369999999999 ], [ 2.18255, 4.441269999999999, 1.97526 ], [ 2.18255, 1.8093699999999997, 5.15893 ], [ 0, 1.65231, 2.73439 ], [ 0, 4.598329999999999, 5.91806 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "As", "As", "Ce", "Ce", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 14.16101706, 0, 0 ], [ 0, 7.7836194, 0 ], [ 0, 0, 8.74821226 ] ]

-49.2901

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.040032, -0.043314 ], [ 0, 0.040032, -0.043314 ], [ 0, 0.03008, -0.000002 ], [ 0, -0.03008, -0.000002 ], [ 0, 0.012663, 0.009209 ], [ 0, -0.012663, 0.009209 ], [ 0, -0.092808, 0.034108 ], [ 0, 0.092808, 0.034108 ] ]

0.004188

null

pbe

false

76a9de2c3b55362cf801b7dcd41fe8de_26_Ce2As2P2O2

[ "As", "F", "K", "Rb" ]

10

A6B2CD

AsF6KRb2

As1 F6 K1 Rb2

4

[ 1, 1, 1 ]

3

[ [ 0, 4.3824795, 4.3824795 ], [ 4.3824795, 0, 4.3824795 ], [ 4.3824795, 4.3824795, 0 ] ]

oqmd-5493184

[ [ 0, 0, 0 ], [ 2.020240000000003, 4.38248, 4.38248 ], [ 4.38248, 2.020240000000003, 4.38248 ], [ 4.38248, 4.38248, 6.744719999999997 ], [ 4.38248, 4.38248, 2.020240000000003 ], [ 4.38248, 6.744719999999997, 4.38248 ], [ 6.744719999999997, 4.38248, 4.38248 ], [ 4.382479999999996, 4.382479999999996, 4.382479999999996 ], [ 2.191239999999998, 2.191239999999998, 2.191239999999998 ], [ 6.5737200000000025, 6.5737200000000025, 6.5737200000000025 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]

[ "As", "F", "F", "F", "F", "F", "F", "K", "Rb", "Rb" ]

2024-11-01 00:00:00

[ 0.1, 0.6, 0.1, 0.2 ]

[ [ 79.39745689, 0, 0 ], [ 0, 79.39745689, 0 ], [ 0, 0, 79.39745689 ] ]

-43.6405

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0.013087, 0, 0 ], [ 0, 0.013087, 0 ], [ 0, 0, -0.013087 ], [ 0, 0, 0.013087 ], [ 0, -0.013087, 0 ], [ -0.013087, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

659e0bedc744123a035e3b81fab8dc71_225_K1Rb2As1F6

[ "Au", "Ga", "Nd", "Si" ]

10

A2BCD

Au2GaNdSi

Au2 Ga1 Nd1 Si1

4

[ 1, 1, 1 ]

3

[ [ 4.353830873, 0, 0 ], [ 0, 4.353830873, 0 ], [ 0, 0, 10.564956464 ] ]

oqmd-9944169

[ [ 0, 0, 0 ], [ 2.17692, 2.17692, 0 ], [ 2.17692, 0, 3.81455 ], [ 0, 2.17692, 6.750409999999999 ], [ 0, 0, 5.28248 ], [ 2.17692, 2.17692, 5.28248 ], [ 0, 2.17692, 2.5624200000000004 ], [ 2.17692, 0, 8.00254 ], [ 2.17692, 0, 1.39002 ], [ 0, 2.17692, 9.17494 ] ]

[{"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"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Au", "Au", "Au", "Au", "Ga", "Ga", "Nd", "Nd", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.09279267, 0, 0 ], [ 0, 2.09279267, 0 ], [ 0, 0, 7.09524949 ] ]

-46.1091

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.035504 ], [ 0, 0, 0.035504 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.045552 ], [ 0, 0, 0.045552 ], [ 0, 0, 0.075246 ], [ 0, 0, -0.075246 ] ]

0.006913

null

pbe

true

3b558ea6d908bedd43ef689bec8bc9a4_129_Nd2Ga2Si2Au4

[ "Bi", "Ho", "O", "Pr" ]

5

A2BCD

BiHoO2Pr

Bi1 Ho1 O2 Pr1

4

[ 1, 1, 1 ]

3

[ [ -1.967654376, 1.967654376, 6.848630515 ], [ 1.967654376, -1.967654376, 6.848630515 ], [ 1.967654376, 1.967654376, -6.848630515 ] ]

oqmd-6480086

[ [ -1.7098813929153653e-17, 1.7098813929153653e-17, 13.62932 ], [ -1.6741922195964038e-17, 1.6741922195964038e-17, 4.53516 ], [ 5.790301580313008e-17, 1.9676499999999997, 3.50098 ], [ 1.9676499999999997, 5.790301580313008e-17, 3.50098 ], [ -9.766336270322631e-17, 9.766336270322631e-17, 9.07671 ] ]

[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]

[ "Bi", "Ho", "O", "O", "Pr" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 16.09509033, 0, 0 ], [ 0, 16.09509033, 0 ], [ 0, 0, 16.75394626 ] ]

-36.4075

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.018576 ], [ 0, 0, 0.012069 ], [ 0, 0, 0.000744 ], [ 0, 0, 0.000744 ], [ 0, 0, 0.005018 ] ]

0.001097

null

pbe

true

47c39857463990351c173073e4b13985_107_Pr1Ho1Bi1O2

[ "C", "H", "Na", "O" ]

24

A3BCD

CHNaO3

C1 H1 Na1 O3

4

[ 1, 1, 1 ]

3

[ [ 3.365267446, 0, 0 ], [ 0, 9.597468391, 0 ], [ -2.705313993, 0, 7.265265028 ] ]

oqmd-9750331

[ [ 0.7623200000000001, 7.0918, 0.55442 ], [ 1.25029, 2.29307, 3.07821 ], [ -0.59034, 7.3044, 4.18705 ], [ -0.10236000000000035, 2.50566, 6.710850000000001 ], [ 0.25228999999999996, 2.46805, 1.1199900000000005 ], [ 1.76032, 7.26678, 2.5126400000000007 ], [ -1.10037, 2.33069, 4.75262 ], [ 0.40766000000000013, 7.12942, 6.14527 ], [ 2.5366300000000006, 0.03528, 1.56286 ], [ -0.52402, 4.83401, 2.06977 ], [ 1.18397, 4.76346, 5.19549 ], [ -1.87668, 9.56219, 5.7024 ], [ 3.19782, 3.16679, 0.44419 ], [ 0.8515200000000002, 8.35352, 0.51402 ], [ 1.18969, 6.366059999999999, 1.5255599999999998 ], [ 0.8229199999999999, 1.5673299999999997, 2.10707 ], [ 1.1610900000000002, 3.55479, 3.1186100000000003 ], [ -1.18521, 7.965529999999999, 3.18845 ], [ 1.84516, 1.63194, 4.07682 ], [ -0.5011300000000001, 6.042679999999999, 4.14666 ], [ -0.16296999999999995, 8.03014, 5.15819 ], [ -0.52973, 3.23141, 5.73971 ], [ -0.1915699999999997, 1.24394, 6.75124 ], [ -2.53786, 6.43067, 6.821080000000001 ] ]

[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "C", "C", "C", "C", "H", "H", "H", "H", "Na", "Na", "Na", "Na", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 44.40252763, 0, -1.68304368 ], [ 0, 44.7041416, 0 ], [ -1.68304368, 0, 42.86752475 ] ]

-150.949

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.017242, 0.054706, 0.037462 ], [ -0.017242, 0.054706, -0.037462 ], [ 0.017242, -0.054706, 0.037462 ], [ -0.017242, -0.054706, -0.037462 ], [ -0.015724, 0.040892, -0.030348 ], [ 0.015724, 0.040892, 0.030348 ], [ -0.015724, -0.040892, -0.030348 ], [ 0.015724, -0.040892, 0.030348 ], [ -0.008637, 0.002562, 0.003683 ], [ 0.008637, 0.002562, -0.003683 ], [ -0.008637, -0.002562, 0.003683 ], [ 0.008637, -0.002562, -0.003683 ], [ 0.030529, 0.000302, 0.050621 ], [ -0.002945, -0.021096, -0.009876 ], [ -0.022679, 0.010536, -0.040431 ], [ 0.022679, 0.010536, 0.040431 ], [ 0.002945, -0.021096, 0.009876 ], [ -0.030529, 0.000302, -0.050621 ], [ 0.030529, -0.000302, 0.050621 ], [ -0.002945, 0.021096, -0.009876 ], [ -0.022679, -0.010536, -0.040431 ], [ 0.022679, -0.010536, 0.040431 ], [ 0.002945, 0.021096, 0.009876 ], [ -0.030529, -0.000302, -0.050621 ] ]

null

pbe

false

cd9f33a3b5324d1ffa21d979bb4a0a80_14_Na4H4C4O12

[ "Cs", "Nd", "O", "S" ]

8

ABCD

CsNdOS

Cs1 Nd1 O1 S1

4

[ 1, 1, 1 ]

3

[ [ 3.916905691, 0, 0 ], [ -1.958452846, 3.392139833, 0 ], [ 0, 0, 15.053282183 ] ]

oqmd-6840079

[ [ 1.6888960007563312e-16, 2.26143, 3.3264599999999995 ], [ 1.9584500000000005, 1.13071, 11.72682 ], [ 0, 0, 0 ], [ 0, 0, 7.526640000000001 ], [ 1.9584500000000005, 1.13071, 1.09677 ], [ 1.6888960007563312e-16, 2.26143, 13.956509999999998 ], [ 1.9584500000000005, 1.13071, 5.873890000000002 ], [ 1.6888960007563312e-16, 2.26143, 9.17939 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Cs", "Cs", "Nd", "Nd", "O", "O", "S", "S" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 8.88148984, 0, 0 ], [ 0, 8.88148984, 0 ], [ 0, 0, 9.57117899 ] ]

-45.9597

[ 0, 0, 0, 0, -0.001, -0.001, 0, 0 ]

[ [ 0, 0, 0.035058 ], [ 0, 0, -0.035058 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.026173 ], [ 0, 0, -0.026173 ], [ 0, 0, 0.020028 ], [ 0, 0, -0.020028 ] ]

0.006745

null

pbe

true

235b4c6a7f4135850ac91d95f8180b61_164_Cs2Nd2S2O2

[ "Be", "Pr" ]

6

A2B

Be2Pr

Be2 Pr1

2

[ 1, 1, 1 ]

3

[ [ 0, 3.676801866, 3.676801866 ], [ 3.676801866, 0, 3.676801866 ], [ 3.676801866, 3.676801866, 0 ] ]

oqmd-6541998

[ [ 2.7576, 2.7576, 4.596 ], [ 2.7576000000000005, 4.596000000000001, 2.7576 ], [ 4.596000000000001, 2.7576000000000005, 2.7576 ], [ 4.596, 4.596, 4.596 ], [ 0, 0, 0 ], [ 1.8384, 1.8384, 1.8384 ] ]

[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]

[ "Be", "Be", "Be", "Be", "Pr", "Pr" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 0.77547714, 0, 0 ], [ 0, 0.77547714, 0 ], [ 0, 0, 0.77547714 ] ]

-23.1725

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.00338

null

pbe

true

0f8f25a7f97d25bc5198016a56aac5fd_227_Pr2Be4

[ "B", "Mg", "Nb" ]

6

A4BC

B4MgNb

B4 Mg1 Nb1

3

[ 1, 1, 1 ]

3

[ [ -1.532032418, 2.661302499, 3.42300987 ], [ 1.532032418, -2.661302499, 3.42300987 ], [ 1.532032418, 2.661302499, -3.42300987 ] ]

oqmd-5828571

[ [ 3.899052873990295e-17, 1.7836, 1.71605 ], [ 1.53203, -0.8777000000000001, 1.7069600000000005 ], [ -8.2891512666763e-17, 3.539, 1.7160500000000003 ], [ 1.53203, 0.8776999999999997, 1.7069599999999998 ], [ 0, 0, 0 ], [ -4.8394890629663145e-17, 9.34928717270752e-17, 3.42301 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]

[ "B", "B", "B", "B", "Mg", "Nb" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 9.59629747, 0, 0 ], [ 0, 10.04746765, 0 ], [ 0, 0, 10.09554318 ] ]

-41.1208

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.012493, 0.017503 ], [ 0, 0.012493, -0.017503 ], [ 0, -0.012493, 0.017503 ], [ 0, -0.012493, -0.017503 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.001244

null

pbe

true

92284c984f12679530ea002ea8ce0510_71_Mg1Nb1B4

[ "B", "Os", "Sr" ]

6

A4BC

B4OsSr

B4 Os1 Sr1

3

[ 1, 1, 1 ]

3

[ [ -1.559952708, 2.733851126, 3.762648013 ], [ 1.559952708, -2.733851126, 3.762648013 ], [ 1.559952708, 2.733851126, -3.762648013 ] ]

oqmd-5856086

[ [ -7.996171547736178e-17, 1.86886, 1.92984 ], [ 1.5599499999999995, -0.8649899999999999, 1.8328099999999996 ], [ -2.737781826437434e-16, 3.598840000000001, 1.9298400000000009 ], [ 1.55995, 0.8649900000000001, 1.83281 ], [ 0, 0, 0 ], [ 5.1789713230067246e-17, 1.0778098124139887e-16, 3.7626499999999994 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]

[ "B", "B", "B", "B", "Os", "Sr" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 4.54010939, 0, 0 ], [ 0, 8.31089119, 0 ], [ 0, 0, 15.14868077 ] ]

-37.3847

[ 0, 0, 0, 0, 0.001, 0 ]

[ [ 0, 0.003371, -0.001986 ], [ 0, 0.003371, 0.001986 ], [ 0, -0.003371, -0.001986 ], [ 0, -0.003371, 0.001986 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.001208

null

pbe

true

dbb645dd89c8e61b2b361d85c07685ef_71_Sr1B4Os1

[ "Cu", "Mg", "Pm" ]

12

A9B2C

Cu9Mg2Pm

Cu9 Mg2 Pm1

3

[ 1, 1, 1 ]

3

[ [ 2.523638485, 1.457023359, 8.032326622 ], [ -2.523638485, 1.457023359, 8.032326622 ], [ 0, -2.914046718, 8.032326622 ] ]

oqmd-9435285

[ [ -6.769744877638549e-17, 1.4692999999999998, 10.08312 ], [ -4.0015577563952765e-17, -4.985234331212578e-17, 8.02805 ], [ 1.27245, 0.7346499999999999, 14.01386 ], [ -1.27245, 0.7346499999999999, 14.01386 ], [ 1.6154688116998108e-17, -6.671554368235739e-17, 12.04849 ], [ 1.27245, -0.7346500000000001, 10.08312 ], [ -1.27245, -0.7346500000000001, 10.08312 ], [ 1.4189403535265506e-17, -7.403601278073906e-17, 16.06893 ], [ -6.390222965196611e-17, -1.4693000000000005, 14.013859999999998 ], [ 1.1541186472763959e-17, 6.709604524617121e-18, 3.5080699999999996 ], [ 3.5302077326903133e-17, 1.6278495706462367e-16, 20.58891 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]

[ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Mg", "Mg", "Pm" ]

2024-11-01 00:00:00

[ 0.75, 0.16666666666666666, 0.08333333333333333 ]

[ [ 14.77641875, 0, 0 ], [ 0, 14.77641875, 0 ], [ 0, 0, 19.37936757 ] ]

-43.3498

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.008543, 0.007323 ], [ 0, 0, -0.005213 ], [ -0.007399, -0.004272, -0.007323 ], [ 0.007399, -0.004272, -0.007323 ], [ 0, 0, 0 ], [ -0.007399, 0.004272, 0.007323 ], [ 0.007399, 0.004272, 0.007323 ], [ 0, 0, 0.005213 ], [ 0, 0.008543, -0.007323 ], [ 0, 0, -0.020537 ], [ 0, 0, 0.020537 ], [ 0, 0, 0 ] ]

-0.002019

null

pbe

true

860eee2370b8ce7dac557d039c9884de_166_Pm1Mg2Cu9

[ "Er", "Lu", "Nd" ]

3

ABC

ErLuNd

Er1 Lu1 Nd1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.820185683, 3.820185683 ], [ 3.820185683, 0, 3.820185683 ], [ 3.820185683, 3.820185683, 0 ] ]

oqmd-7360898

[ [ 1.91009, 1.91009, 1.91009 ], [ 0, 0, 0 ], [ 5.7302800000000005, 5.7302800000000005, 5.7302800000000005 ] ]

[{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}]

[ "Er", "Lu", "Nd" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.31877665, 0, 0 ], [ 0, 3.31877665, 0 ], [ 0, 0, 3.31877665 ] ]

-11.7302

[ 0.001, 0.001, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.00641

null

pbe

true

789c8d23646d4e12b1d71b5e9781908a_216_Nd1Er1Lu1

[ "Ga", "Pu", "Rh" ]

12

A3B2C

Ga3Pu2Rh

Ga3 Pu2 Rh1

3

[ 1, 1, 1 ]

3

[ [ 5.525021363, 0, 0 ], [ -2.762510681, 4.784808856, 0 ], [ 0, 0, 8.532802462 ] ]

oqmd-9467229

[ [ 8.652429929229423e-18, 1.5822899999999998, 2.1332 ], [ -1.39221, 3.99366, 2.1332 ], [ 1.39221, 3.99366, 2.1332 ], [ 1.3703, 0.79115, 6.3996 ], [ 4.154719999999999, 0.79115, 6.3996 ], [ 2.7625099999999994, 3.2025199999999994, 6.3996 ], [ 2.7625099999999994, 1.59494, 0.52345 ], [ 2.7625099999999994, 1.59494, 3.74295 ], [ 1.5902723946888544e-16, 3.1898699999999995, 4.78985 ], [ 1.5902723946888544e-16, 3.1898699999999995, 8.009350000000001 ], [ 0, 0, 0 ], [ 0, 0, 4.2664 ] ]

[{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]

[ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Pu", "Pu", "Pu", "Pu", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 9.9932907, 0, 0 ], [ 0, 9.9932907, 0 ], [ 0, 0, 13.20337302 ] ]

-96.5577

[ -0.04, -0.048, -0.026, -0.026, -0.048, -0.04, 5.299, 5.304, 5.303, 5.297, 0.079, 0.063 ]

[ [ 0, 0.005162, 0 ], [ 0.00447, -0.002581, 0 ], [ -0.00447, -0.002581, 0 ], [ 0.00447, 0.002581, 0 ], [ -0.00447, 0.002581, 0 ], [ 0, -0.005162, 0 ], [ 0, 0, -0.02114 ], [ 0, 0, 0.02114 ], [ 0, 0, -0.02114 ], [ 0, 0, 0.02114 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

21.9941

null

pbe

false

15648696794dd7aec1d9c5760b28721a_194_Pu4Ga6Rh2

[ "Mg", "Sm", "Sn" ]

12

ABC

MgSmSn

Mg1 Sm1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 7.585478293, 0, 0 ], [ 0, 4.593568188, 0 ], [ 0, 0, 9.085938181 ] ]

oqmd-7786058

[ [ 1.1643800000000002, 3.44518, 0.60602 ], [ 4.957120000000001, 3.44518, 3.93695 ], [ 2.6283600000000003, 1.14839, 5.14899 ], [ 6.421100000000001, 1.14839, 8.479919999999998 ], [ 3.6092, 1.14839, 1.6492399999999998 ], [ 7.401940000000001, 1.14839, 2.89373 ], [ 0.18354000000000004, 3.44518, 6.19221 ], [ 3.976280000000001, 3.44518, 7.4367 ], [ 5.808060000000001, 3.44518, 1.05276 ], [ 2.01532, 3.44518, 3.49021 ], [ 5.57016, 1.14839, 5.59573 ], [ 1.77742, 1.14839, 8.03318 ] ]

[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Mg", "Mg", "Mg", "Mg", "Sm", "Sm", "Sm", "Sm", "Sn", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.7180153, 0, 0 ], [ 0, 3.85331234, 0 ], [ 0, 0, 2.15391759 ] ]

-47.9842

[ 0, 0, 0, 0, 0.01, 0.011, 0.011, 0.01, -0.001, -0.001, -0.001, -0.001 ]

[ [ -0.012573, 0, -0.005298 ], [ -0.012573, 0, 0.005298 ], [ 0.012573, 0, -0.005298 ], [ 0.012573, 0, 0.005298 ], [ -0.008706, 0, -0.005962 ], [ -0.008706, 0, 0.005962 ], [ 0.008706, 0, -0.005962 ], [ 0.008706, 0, 0.005962 ], [ 0.020965, 0, -0.005635 ], [ 0.020965, 0, 0.005635 ], [ -0.020965, 0, -0.005635 ], [ -0.020965, 0, 0.005635 ] ]

0.110021

null

pbe

true

539e68b6725004aa04328dbd49a7760e_62_Sm4Mg4Sn4

[ "O", "Rb", "Se" ]

22

A7B2C2

O7Rb2Se2

O7 Rb2 Se2

3

[ 1, 1, 1 ]

3

[ [ 6.486192759, -3.856884206, 0 ], [ 6.486192759, 3.856884206, 0 ], [ -0.549604936, 0, 7.695567881 ] ]

oqmd-9709444

[ [ 7.18791, -1.5812000000000008, 0.12336 ], [ 10.61594, -0.1124600000000014, 0.46670000000000006 ], [ 8.41838, 1.5519299999999985, 1.7113200000000002 ], [ 6.348790000000001, 3.418819999999999, 1.9238900000000003 ], [ 4.27921, 1.5519299999999985, 2.13646 ], [ 2.08165, -0.11246000000000062, 3.3810800000000008 ], [ 5.50967, -1.5812000000000006, 3.72442 ], [ 6.91311, 1.5811999999999986, 3.971140000000001 ], [ 10.341139999999998, 0.11245999999999744, 4.31448 ], [ 8.14357, -1.551930000000001, 5.55911 ], [ 6.07399, -3.41882, 5.771680000000001 ], [ 4.0043999999999995, -1.5519300000000005, 5.98425 ], [ 1.80684, 0.11245999999999974, 7.228869999999999 ], [ 5.23487, 1.5811999999999986, 7.57221 ], [ 4.529869999999999, -1.1286200000000004, 1.09485 ], [ 8.16771, -1.1286200000000004, 2.7529300000000005 ], [ 4.25507, 1.1286199999999988, 4.94264 ], [ 7.892910000000001, 1.1286199999999975, 6.60072 ], [ 5.03589, 2.4974899999999987, 1.02126 ], [ 7.66169, 2.4974899999999978, 2.82653 ], [ 4.76109, -2.4974899999999995, 4.869040000000001 ], [ 7.386889999999999, -2.4974900000000004, 6.674310000000001 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Rb", "Rb", "Rb", "Rb", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.6363636363636364, 0.18181818181818185, 0.18181818181818185 ]

[ [ 29.53589935, 0, 0.84730493 ], [ 0, 26.96248262, 0 ], [ 0.84730493, 0, 28.87669165 ] ]

-111.209

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.014366, -0.003083, -0.012459 ], [ 0.013776, -0.005189, -0.009293 ], [ 0.013934, 0.033162, 0.020718 ], [ 0, 0.028636, 0 ], [ -0.013934, 0.033162, -0.020718 ], [ -0.013776, -0.005189, 0.009293 ], [ -0.014366, -0.003083, 0.012459 ], [ 0.014366, 0.003083, -0.012459 ], [ 0.013776, 0.005189, -0.009293 ], [ 0.013934, -0.033162, 0.020718 ], [ 0, -0.028636, 0 ], [ -0.013934, -0.033162, -0.020718 ], [ -0.013776, 0.005189, 0.009293 ], [ -0.014366, 0.003083, 0.012459 ], [ 0.01938, -0.003194, -0.011845 ], [ -0.01938, -0.003194, 0.011845 ], [ 0.01938, 0.003194, -0.011845 ], [ -0.01938, 0.003194, 0.011845 ], [ 0.00813, -0.038442, 0.008564 ], [ -0.00813, -0.038442, -0.008564 ], [ 0.00813, 0.038442, 0.008564 ], [ -0.00813, 0.038442, -0.008564 ] ]

null

pbe

false

9405e5243915582fb5dfe3da1730d3be_15_Rb4Se4O14

[ "Cd", "Er", "K", "Se" ]

12

A3BCD

CdErKSe3

Cd1 Er1 K1 Se3

4

[ 1, 1, 1 ]

3

[ [ 8.933033913, -2.085731706, 0 ], [ 8.933033913, 2.085731706, 0 ], [ -2.163906217, 0, 8.9808113 ] ]

oqmd-5473930

[ [ 8.1391, 2.957951965532608e-17, 2.513610000000002 ], [ 7.563059999999997, -1.613859349008666e-17, 6.467199999999999 ], [ 13.871769999999994, -8.442463548323741e-17, 3.721329999999999 ], [ 1.8303900000000004, -1.0777207965498967e-17, 5.259480000000002 ], [ 2.4032700000000005, 5.2594694186132434e-18, 0.60297 ], [ 13.298889999999997, 5.8019238980863145e-18, 8.377839999999997 ], [ 8.933029999999999, 1.0629212968748931e-16, 0 ], [ 5.466389999999993, 4.3077355993891904e-17, 1.896959999999998 ], [ 11.087769999999995, -4.6412738219974606e-17, 3.321999999999998 ], [ -1.0819541566226831, 0, 4.490409999999996 ], [ 4.614389999999999, -4.64095723802219e-17, 5.6588100000000034 ], [ 10.235770000000002, -2.9636429828652485e-17, 7.0838500000000035 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Cd", "Cd", "Er", "Er", "K", "K", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 5.88634835, 0, -0.44810628 ], [ 0, 6.54975594, 0 ], [ -0.44810628, 0, 7.91014509 ] ]

-49.3561

[ 0, 0, -0.001, -0.001, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.014205, 0, 0.005039 ], [ -0.014205, 0, -0.005039 ], [ 0.014875, 0, 0.009245 ], [ -0.014875, 0, -0.009245 ], [ -0.004146, 0, -0.000049 ], [ 0.004146, 0, 0.000049 ], [ 0, 0, 0 ], [ 0.008856, 0, 0.017544 ], [ 0.009758, 0, -0.020746 ], [ 0, 0, 0 ], [ -0.009758, 0, 0.020746 ], [ -0.008856, 0, -0.017544 ] ]

0.003967

null

pbe

true

222eea8148dcff8a80831244ef06c880_12_K2Er2Cd2Se6

[ "Cs", "Ir", "O", "P" ]

8

ABCD

CsIrOP

Cs1 Ir1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 2.812577, -2.812577, 0 ], [ 2.812577, 2.812577, 0 ], [ 0, 0, 11.569075 ] ]

oqmd-3935774

[ [ 1.4063099999999993, -3.5107183092708177e-17, 1.976450000000004 ], [ 4.218869999999998, -7.950787196707355e-17, 9.592629999999996 ], [ 2.8125799999999987, -1.4062899999999994, 5.784530000000001 ], [ 2.8125799999999987, 1.4062899999999994, 5.784530000000001 ], [ 2.8125799999999987, -1.4062899999999994, 0 ], [ 2.8125799999999987, 1.4062899999999994, 0 ], [ 4.218869999999998, -7.950787196707355e-17, 4.521389999999997 ], [ 1.4063099999999993, -3.5107183092708177e-17, 7.047690000000003 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Cs", "Cs", "Ir", "Ir", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -14.40824, 0, -0.00063 ], [ 0, -14.41017, 0 ], [ -0.00063, 0, 20.09758 ] ]

-42.7958

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.000032, 0, 0.050494 ], [ -0.000002, 0, -0.050398 ], [ 0.000089, -0.000024, 0.000114 ], [ 0.000089, 0.000024, 0.000114 ], [ 0.000018, -0.000015, -0.000055 ], [ 0.000018, 0.000015, -0.000055 ], [ -0.000013, 0, 0.029254 ], [ -0.000165, 0, -0.029468 ] ]

-0.00387

null

pbe

true

2acb01d90d82167d5e5641824b4ee11c_129_Cs2P2Ir2O2

[ "Er", "Fe", "Tb", "Tl" ]

5

A2BCD

ErFe2TbTl

Er1 Fe2 Tb1 Tl1

4

[ 1, 1, 1 ]

3

[ [ 3.886205919, 0, 0 ], [ 0, 1.907150103, 6.976480758 ], [ 0, -1.907150103, 6.976480758 ] ]

oqmd-9341653

[ [ 0, -3.568173494044589e-17, 8.92071 ], [ 1.9431000000000005, 1.0360950705217663e-17, 2.91915 ], [ 1.9431000000000005, -7.918037536751106e-17, 11.00086 ], [ 0, -2.8354665980516714e-18, 5.04604 ], [ 1.9431000000000005, 5.701367544581236e-20, 0.019160000000000003 ] ]

[{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]

[ "Er", "Fe", "Fe", "Tb", "Tl" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 19.69650098, 0, 0 ], [ 0, 6.55828846, 0 ], [ 0, 0, 3.88358085 ] ]

-28.9472

[ -0.171, 0.992, 0.971, -0.156, -0.015 ]

[ [ 0, 0, 0.014585 ], [ 0, 0, 0.01577 ], [ 0, 0, -0.026283 ], [ 0, 0, -0.010757 ], [ 0, 0, 0.006685 ] ]

1.57705

null

pbe

true

b2f9f1eb542933b3963bae480ea3bdff_38_Tb1Er1Tl1Fe2

[ "F", "Pb", "Rb", "Yb" ]

10

A6B2CD

F6PbRb2Yb

F6 Pb1 Rb2 Yb1

4

[ 1, 1, 1 ]

3

[ [ -3.10330519, 3.10330519, 4.576837177 ], [ 3.10330519, -3.10330519, 4.576837177 ], [ 3.10330519, 3.10330519, -4.576837177 ] ]

oqmd-9241025

[ [ -1.8687393574218857e-17, 1.8687393574218857e-17, 2.39567 ], [ 1.2280680617375063e-16, -1.2280680617375063e-16, 6.758 ], [ 1.91574, -1.02496, 4.57684 ], [ 1.0249599999999996, 1.9157400000000004, 4.57684 ], [ 2.0783499999999995, 1.1875700000000002, -2.6110642747278516e-16 ], [ 1.1875700000000002, 4.12827, -4.06829022171759e-16 ], [ 0, 0, 0 ], [ -2.1255510572036514e-17, 3.10331, 2.2884200000000003 ], [ 3.1033099999999996, 2.0078909435299482e-16, 2.2884199999999995 ], [ 1.0247071206320695e-16, -1.0247071206320695e-16, 4.57684 ] ]

[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"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": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}]

[ "F", "F", "F", "F", "F", "F", "Pb", "Rb", "Rb", "Yb" ]

2024-11-01 00:00:00

[ 0.6, 0.1, 0.2, 0.1 ]

[ [ 57.58887654, -0.0000012, 0 ], [ -0.0000012, 57.58887654, 0 ], [ 0, 0, 64.4294409 ] ]

-48.8041

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.010172 ], [ 0, 0, -0.010172 ], [ 0.004037, -0.011416, 0 ], [ 0.011416, 0.004037, 0 ], [ -0.011416, -0.004037, 0 ], [ -0.004037, 0.011416, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

5e2f29bc486b791c031f5dbf61e31c92_87_Rb2Yb1Pb1F6

[ "Ag", "K", "Na", "P", "S" ]

8

A4BCDE

AgKNaPS4

Ag1 K1 Na1 P1 S4

5

[ 1, 1, 1 ]

3

[ [ -3.410918107, 3.410918107, 4.134860408 ], [ 3.410918107, -3.410918107, 4.134860408 ], [ 3.410918107, 3.410918107, -4.134860408 ] ]

oqmd-6655729

[ [ 3.41092, -2.55000788397337e-16, 2.0674300000000003 ], [ 7.085137498059053e-17, -7.085137498059053e-17, 4.13486 ], [ -3.295618347230567e-17, 3.41092, 2.0674300000000003 ], [ 0, 0, 0 ], [ 2.27892, -2.12107, 2.9885499999999996 ], [ 1.28985, 1.132, 1.1463100000000002 ], [ 2.1210700000000005, 2.2789199999999994, 5.2811699999999995 ], [ 1.1319999999999997, 5.53199, -1.1463099999999995 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Ag", "K", "Na", "P", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.125, 0.125, 0.125, 0.125, 0.5 ]

[ [ 7.42292773, 2.3e-7, 0 ], [ 2.3e-7, 7.42292773, 0 ], [ 0, 0, 5.28857995 ] ]

-32.8362

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.011995, -0.014841, -0.013161 ], [ -0.014841, -0.011995, 0.013161 ], [ 0.014841, 0.011995, 0.013161 ], [ -0.011995, 0.014841, -0.013161 ] ]

null

pbe

true

bb609e506d591d8f64d4d324f4c398b9_82_K1Na1Ag1P1S4

[ "Au", "Gd", "Hg", "Nd", "Pt" ]

9

A3B2C2DE

AuGdHg3Nd2Pt2

Au1 Gd1 Hg3 Nd2 Pt2

5

[ 1, 1, 1 ]

3

[ [ 3.88198836, 0, 0 ], [ 0, 6.788107454, 3.93858138 ], [ 0, -6.788107454, 3.93858138 ] ]

oqmd-9897092

[ [ 0, -1.622239468518742e-15, 7.85696 ], [ 0, -4.3296598626610336e-16, 4.676009999999999 ], [ 1.94099, -2.972011520504936e-16, 2.11655 ], [ 1.94099, 1.8184799999999992, 6.81807 ], [ 1.94099, -1.8184800000000012, 6.818069999999999 ], [ 0, 4.0331199999999985, 5.53459 ], [ 0, -4.033120000000001, 5.53459 ], [ 1.94099, 2.227069999999999, 3.95408 ], [ 1.94099, -2.2270700000000003, 3.95408 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]

[ "Au", "Gd", "Hg", "Hg", "Hg", "Nd", "Nd", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.1111111111111111, 0.3333333333333333, 0.2222222222222222, 0.2222222222222222 ]

[ [ 13.81989899, 0, 0 ], [ 0, 17.87179668, 0 ], [ 0, 0, 17.60866535 ] ]

-37.4786

[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.00201 ], [ 0, 0, 0.020067 ], [ 0, 0, 0.032647 ], [ 0, 0.032598, -0.013222 ], [ 0, -0.032598, -0.013222 ], [ 0, 0.018841, -0.009493 ], [ 0, -0.018841, -0.009493 ], [ 0, 0.011979, -0.004646 ], [ 0, -0.011979, -0.004646 ] ]

0.001508

null

pbe

true

5f9096dc7fbeff387a825d09eb16180a_38_Nd2Gd1Hg3Pt2Au1

[ "Ac", "K", "Pm" ]

3

ABC

AcKPm

Ac1 K1 Pm1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.335573, 4.335573 ], [ 4.335573, 0, 4.335573 ], [ 4.335573, 4.335573, 0 ] ]

oqmd-3242306

[ [ 2.167789999999997, 2.167789999999997, 2.167789999999997 ], [ 6.50336, 6.50336, 6.50336 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]

[ "Ac", "K", "Pm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.75984, 0, 0 ], [ 0, 0.75984, 0 ], [ 0, 0, 0.75984 ] ]

-6.95343

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

1.18124

null

pbe

true

4a4646476c9ac54f15bedb89fda5243b_216_K1Ac1Pm1

[ "Er", "Lu", "Tm" ]

8

A6BC

ErLu6Tm

Er1 Lu6 Tm1

3

[ 1, 1, 1 ]

3

[ [ 7.024297341, 0, 0 ], [ -3.51214867, 6.083219941, 0 ], [ 0, 0, 5.48088133 ] ]

oqmd-6782871

[ [ 3.5121500000000005, 2.0277400000000005, 0 ], [ 1.371714044739789e-16, 2.01739, 0 ], [ -1.7650399999999995, 5.07452, 0 ], [ 1.7650400000000002, 5.07452, 0 ], [ 1.7471100000000002, 1.00869, 2.74044 ], [ 5.27719, 1.00869, 2.74044 ], [ 3.5121500000000005, 4.065830000000001, 2.74044 ], [ 3.395142861666094e-16, 4.055480000000001, 2.74044 ] ]

[{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "Er", "Lu", "Lu", "Lu", "Lu", "Lu", "Lu", "Tm" ]

2024-11-01 00:00:00

[ 0.125, 0.75, 0.125 ]

[ [ 9.16145012, 0, 0 ], [ 0, 9.16145012, 0 ], [ 0, 0, 5.77763035 ] ]

-36.1851

[ 0.002, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.003 ]

[ [ 0, 0, 0 ], [ 0, 0.044329, 0 ], [ 0.03839, -0.022165, 0 ], [ -0.03839, -0.022165, 0 ], [ 0.039588, 0.022856, 0 ], [ -0.039588, 0.022856, 0 ], [ 0, -0.045712, 0 ], [ 0, 0, 0 ] ]

0.020449

null

pbe

true

42ba44b43ac21fda248d121da3c42237_187_Er1Tm1Lu6

[ "H", "Na", "Nb" ]

10

A6B3C

H6Na3Nb

H6 Na3 Nb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.964461905, 3.964461905 ], [ 3.964461905, 0, 3.964461905 ], [ 3.964461905, 3.964461905, 0 ] ]

oqmd-6454960

[ [ 1.88582, 3.964459999999999, 3.964459999999999 ], [ 3.964459999999999, 1.88582, 3.964459999999999 ], [ 3.96446, 3.96446, 6.043100000000001 ], [ 3.96446, 3.96446, 1.8858200000000005 ], [ 3.9644600000000008, 6.043100000000001, 3.9644600000000008 ], [ 6.043100000000001, 3.9644600000000008, 3.9644600000000008 ], [ 1.98223, 1.98223, 1.98223 ], [ 3.96446, 3.96446, 3.96446 ], [ 5.946690000000001, 5.946690000000001, 5.94669 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]

[ "H", "H", "H", "H", "H", "H", "Na", "Na", "Na", "Nb" ]

2024-11-01 00:00:00

[ 0.6, 0.3, 0.1 ]

[ [ 25.55733235, 0, 0 ], [ 0, 25.55733235, 0 ], [ 0, 0, 25.55733235 ] ]

-33.9578

[ -0.007, -0.009, -0.009, -0.009, -0.009, -0.007, 0.017, -0.006, 0.017, 1.464 ]

[ [ -0.005167, 0, 0 ], [ 0, -0.005167, 0 ], [ 0, 0, 0.005167 ], [ 0, 0, -0.005167 ], [ 0, 0.005167, 0 ], [ 0.005167, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.00002

null

pbe

true

75010b55a588f3691ae52954e6c4fb73_225_Na3Nb1H6

[ "Hf", "In", "Rh" ]

4

A2BC

HfInRh2

Hf1 In1 Rh2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.263809, 3.263809 ], [ 3.263809, 0, 3.263809 ], [ 3.263809, 3.263809, 0 ] ]

oqmd-2351503

[ [ 1.6318999999999986, 1.6318999999999986, 1.6318999999999986 ], [ 3.2638100000000003, 3.2638100000000003, 3.2638100000000003 ], [ 0, 0, 0 ], [ 4.895720000000001, 4.895720000000001, 4.895720000000001 ] ]

[{"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": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]

[ "Hf", "In", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 13.19865, 0, 0 ], [ 0, 13.19865, 0 ], [ 0, 0, 13.19865 ] ]

-28.1673

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.002639

null

pbe

false

59da69c06090d0ff335ad959082f01f1_216_Hf1In1Rh2

[ "Ho", "Pd", "Si" ]

11

A4B4C3

Ho3Pd4Si4

Ho3 Pd4 Si4

3

[ 1, 1, 1 ]

3

[ [ -2.056639987, 3.476120112, 6.821994334 ], [ 2.056639987, -3.476120112, 6.821994334 ], [ 2.056639987, 3.476120112, -6.821994334 ] ]

oqmd-8120134

[ [ 0, 0, 0 ], [ 1.706510244277343e-16, 3.4761200000000003, 1.7001699999999995 ], [ 2.05664, -7.671118553594155e-17, 5.12182 ], [ 2.1569113826426763e-16, 2.07725, 4.43888 ], [ -1.1737576912327934e-16, 2.0772500000000003, 9.20511 ], [ 2.05664, 1.3988700000000005, -2.3831100000000007 ], [ 2.05664, 1.3988700000000005, 2.3831100000000003 ], [ -5.912857257641651e-19, -3.098840341070241e-17, 2.9853300000000003 ], [ -7.393019393035393e-17, 9.032749219822258e-17, 10.65866 ], [ -3.4504360589559595e-17, 1.2657699999999998, 6.82199 ], [ 2.05664, 2.2103500000000005, -2.4282402026323572e-17 ] ]

[{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Ho", "Ho", "Ho", "Pd", "Pd", "Pd", "Pd", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.2727272727272727, 0.3636363636363637, 0.3636363636363637 ]

[ [ 9.39699114, 0, 0 ], [ 0, 11.21328031, 0 ], [ 0, 0, 9.77609577 ] ]

-66.603

[ -0.001, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00827 ], [ 0, 0, -0.00827 ], [ 0, -0.001308, 0.005629 ], [ 0, -0.001308, -0.005629 ], [ 0, 0.001308, 0.005629 ], [ 0, 0.001308, -0.005629 ], [ 0, 0, 0.030299 ], [ 0, 0, -0.030299 ], [ 0, 0.02814, 0 ], [ 0, -0.02814, 0 ] ]

-0.008686

null

pbe

true

b5dfc0e543804644189cdc90e602e26a_71_Ho3Si4Pd4

[ "Cs", "La", "Se", "V" ]

12

A3BCD

CsLaSe3V

Cs1 La1 Se3 V1

4

[ 1, 1, 1 ]

3

[ [ 2.195854341, -7.89268559, 0 ], [ 2.195854341, 7.89268559, 0 ], [ 0, 0, 11.683723733 ] ]

oqmd-7491502

[ [ 2.19585, 4.117159999999999, 2.92093 ], [ 2.19585, -4.117159999999999, 8.76279 ], [ 2.19585, 7.74722036795599e-17, 0 ], [ 2.19585, 7.74722036795599e-17, 5.8418600000000005 ], [ 2.19585, -6.00496, 0.84011 ], [ 2.19585, -0.7638199999999999, 2.92093 ], [ 2.19585, -6.00496, 5.00175 ], [ 2.19585, 6.004959999999999, 6.68197 ], [ 2.19585, 0.76382, 8.76279 ], [ 2.19585, 6.004959999999999, 10.843610000000002 ], [ 2.19585, -7.35689, 2.92093 ], [ 2.1958500000000005, 7.35689, 8.76279 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Cs", "Cs", "La", "La", "Se", "Se", "Se", "Se", "Se", "Se", "V", "V" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 4.19530207, 0, 0 ], [ 0, 4.12198915, 0 ], [ 0, 0, 3.94118713 ] ]

-66.0837

[ 0.003, 0.003, 0.13, 0.13, -0.025, -0.053, -0.025, -0.025, -0.053, -0.025, 2.507, 2.507 ]

[ [ 0, -0.020139, 0 ], [ 0, 0.020139, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.006171, -0.030881 ], [ 0, -0.033686, 0 ], [ 0, 0.006171, 0.030881 ], [ 0, -0.006171, -0.030881 ], [ 0, 0.033686, 0 ], [ 0, -0.006171, 0.030881 ], [ 0, 0.017205, 0 ], [ 0, -0.017205, 0 ] ]

5.9924

null

pbe

false

b636b01ad0c87593f8a59fe693e12ae2_63_Cs2La2V2Se6

[ "Cs", "N", "O", "Sr" ]

8

ABCD

CsNOSr

Cs1 N1 O1 Sr1

4

[ 1, 1, 1 ]

3

[ [ 5.555460058, 0, 0 ], [ 0, 5.555460058, 0 ], [ 0, 0, 5.080436903 ] ]

oqmd-4865942

[ [ 0, 2.7777299999999987, 0.022689999999999988 ], [ 2.7777299999999987, 0, 5.057749999999999 ], [ 2.7777299999999987, 0, 2.5200799999999997 ], [ 0, 2.7777299999999987, 2.560359999999998 ], [ 0, 0, 0 ], [ 2.7777299999999987, 2.7777299999999987, 0 ], [ 0, 0, 2.5402200000000015 ], [ 2.7777299999999987, 2.7777299999999987, 2.5402200000000015 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]

[ "Cs", "Cs", "N", "N", "O", "O", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 45.30098329, 0, 0 ], [ 0, 45.30098329, 0 ], [ 0, 0, 3.0928035 ] ]

-34.122

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.033103 ], [ 0, 0, 0.033103 ], [ 0, 0, 0.022957 ], [ 0, 0, -0.022957 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

c080b35ac20ca264d34a209eed263c2c_129_Cs2Sr2N2O2

[ "Ni", "Pd", "Sb", "Ti" ]

11

A4B3C2D2

Ni2Pd2Sb4Ti3

Ni2 Pd2 Sb4 Ti3

4

[ 1, 1, 1 ]

3

[ [ 6.602718649, 0, 0 ], [ 0, 4.046860895, 0 ], [ -0.067405181, 0, 7.624627115 ] ]

oqmd-10007992

[ [ 2.5386499999999996, 0, 0.4332 ], [ 3.937699999999999, 2.02343, 7.21801 ], [ 5.54142, 0, 3.2786999999999997 ], [ 0.9147899999999998, 2.02343, 4.33216 ], [ 5.093139999999999, 0, 0.606 ], [ 1.7349099999999995, 0, 2.83246 ], [ 4.84058, 2.02343, 4.84436 ], [ 1.38732, 2.02343, 6.87272 ], [ 0.11836, 2.02343, 1.5727000000000004 ], [ 3.57586, 2.02343, 2.21045 ], [ 2.99387, 0, 5.42638 ] ]

[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Ni", "Ni", "Pd", "Pd", "Sb", "Sb", "Sb", "Sb", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.18181818181818185, 0.3636363636363637, 0.2727272727272727 ]

[ [ 7.35691316, 0, 0.01635768 ], [ 0, 7.28638637, 0 ], [ 0.01635768, 0, 9.75410739 ] ]

-66.5199

[ 0, 0, 0, 0, 0, 0, 0, 0, 0.004, 0.004, -0.007 ]

[ [ 0.016294, 0, 0.026455 ], [ -0.030497, 0, -0.00899 ], [ 0.022506, 0, 0.026734 ], [ -0.032351, 0, -0.022482 ], [ 0.036142, 0, -0.025852 ], [ -0.012493, 0, 0.018333 ], [ -0.012859, 0, -0.024621 ], [ 0.01026, 0, 0.057472 ], [ 0.006639, 0, -0.035164 ], [ -0.013861, 0, -0.008174 ], [ 0.010219, 0, -0.003711 ] ]

0.003333

null

pbe

false

361ee375af3766272eccc3ed46552a2a_6_Ti3Ni2Sb4Pd2

[ "Li", "Lu", "Nb" ]

10

A2B2C

Li2Lu2Nb

Li2 Lu2 Nb1

3

[ 1, 1, 1 ]

3

[ [ -2.237669583, 2.675284918, 8.731767742 ], [ 2.237669583, -2.675284918, 8.731767742 ], [ 2.237669583, 2.675284918, -8.731767742 ] ]

oqmd-6320042

[ [ 9.153653675136172e-17, 1.3376399999999995, 3.79701 ], [ 9.153653675136172e-17, 1.33764, 5.9802 ], [ 2.2376700000000005, 1.3376399999999995, 2.7515699999999996 ], [ 2.2376700000000005, 1.3376399999999995, 4.934760000000002 ], [ 9.153653675136172e-17, 1.3376399999999995, 0.9352399999999996 ], [ 9.153653675136172e-17, 1.3376399999999995, 10.38768 ], [ 2.23767, 1.33764, -1.6559099999999998 ], [ 2.2376700000000005, 1.3376399999999995, 7.7965300000000015 ], [ 2.2376700000000005, -1.33764, 5.119300000000001 ], [ 4.079738762343314e-16, 4.012929999999999, 3.6124699999999974 ] ]

[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]

[ "Li", "Li", "Li", "Li", "Lu", "Lu", "Lu", "Lu", "Nb", "Nb" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 12.4484692, 0, 0 ], [ 0, 13.1471505, 0 ], [ 0, 0, 14.57764471 ] ]

-41.876

[ 0, 0, 0, 0, 0.002, 0.001, 0.001, 0.002, -0.007, -0.007 ]

[ [ 0, 0, -0.014769 ], [ 0, 0, -0.078777 ], [ 0, 0, 0.078777 ], [ 0, 0, 0.014769 ], [ 0, 0, -0.024757 ], [ 0, 0, 0.020038 ], [ 0, 0, -0.020038 ], [ 0, 0, 0.024757 ], [ 0, 0, 0.008243 ], [ 0, 0, -0.008243 ] ]

-0.011468

null

pbe

true

2d5a6688006ff03c09b5daa2899a26cb_74_Li4Lu4Nb2

[ "As", "Au", "Cs", "O" ]

16

A4B2CD

AsAu2CsO4

As1 Au2 Cs1 O4

4

[ 1, 1, 1 ]

3

[ [ 0, 6.042205231, 4.85642004 ], [ 5.658072664, 0, 4.85642004 ], [ 5.658072664, 6.042205231, 0 ] ]

oqmd-8939430

[ [ 5.65807, 6.04221, 6.63717 ], [ 8.487110000000001, 9.06331, 9.06538 ], [ 4.11942, 6.220089999999999, 4.03169 ], [ 6.948460000000001, 8.88543, 6.4599 ], [ 7.196720000000001, 5.864330000000001, 4.03169 ], [ 10.025760000000002, 9.24119, 6.4599 ], [ 2.8290400000000004, 3.0211, 2.99119 ], [ 5.65807, 6.04221, 0.56298 ], [ 4.43578, 6.790990000000001, 7.49271 ], [ 6.880370000000002, 5.293419999999999, 7.49271 ], [ 4.97571, 4.86409, 5.39537 ], [ 7.264810000000001, 2.272320000000001, 5.064499999999999 ], [ 6.3404300000000005, 7.220330000000001, 5.39537 ], [ 4.051329999999999, 9.8121, 5.0645 ], [ 9.16947, 7.88519, 7.82358 ], [ 7.80475, 10.24143, 7.823579999999999 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"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"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "As", "As", "Au", "Au", "Au", "Au", "Cs", "Cs", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.125, 0.5 ]

[ [ 32.71689542, 0, 0 ], [ 0, 23.31645247, 0 ], [ 0, 0, 23.43241891 ] ]

-75.3891

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.007044 ], [ 0, 0, -0.007044 ], [ 0.003277, -0.024378, 0.011027 ], [ 0.003277, 0.024378, 0.011027 ], [ -0.003277, 0.024378, 0.011027 ], [ -0.003277, -0.024378, 0.011027 ], [ 0, 0, 0.015822 ], [ 0, 0, 0.015822 ], [ 0.020815, 0.00017, 0.015627 ], [ -0.020815, -0.00017, 0.015627 ], [ -0.010678, 0.000007, -0.031043 ], [ 0.020815, -0.00017, 0.015627 ], [ 0.010678, -0.000007, -0.031043 ], [ -0.020815, 0.00017, 0.015627 ], [ 0.010678, 0.000007, -0.031043 ], [ -0.010678, -0.000007, -0.031043 ] ]

null

pbe

true

1e1cf3cc9cc984670ad9e1648e544cb3_43_Cs2As2Au4O8

[ "Cd", "Cs", "S", "Y" ]

24

A3BCD

CdCsS3Y

Cd1 Cs1 S3 Y1

4

[ 1, 1, 1 ]

3

[ [ 10.795638371, 0, 0 ], [ 0, 4.158653771, 0 ], [ 0, 0, 15.388480754 ] ]

oqmd-7711922

[ [ 2.771100000000001, 1.03966, 3.1649900000000004 ], [ 8.16892, 1.03966, 4.52925 ], [ 2.62671, 3.11899, 10.859230000000002 ], [ 8.02453, 3.11899, 12.22349 ], [ 8.10683, 1.03966, 0.18185 ], [ 2.7090200000000006, 1.03966, 7.51239 ], [ 8.08662, 3.11899, 7.87609 ], [ 2.6888, 3.11899, 15.206630000000002 ], [ 4.99358, 1.03966, 2.03444 ], [ 0.53808, 1.03966, 2.04919 ], [ 8.17169, 3.11899, 2.9974300000000005 ], [ 2.773880000000001, 3.11899, 4.69681 ], [ 5.9359, 1.03966, 5.64505 ], [ 10.3914, 1.03966, 5.6598 ], [ 0.40423, 3.11899, 9.72868 ], [ 4.85973, 3.11899, 9.74343 ], [ 8.02176, 1.03966, 10.691670000000002 ], [ 2.6239399999999997, 1.03966, 12.39105 ], [ 10.25755, 3.11899, 13.339290000000002 ], [ 5.802050000000001, 3.11899, 13.35404 ], [ 5.47108, 3.11899, 3.83728 ], [ 0.07327, 3.11899, 3.85696 ], [ 10.72237, 1.03966, 11.53152 ], [ 5.324550000000001, 1.03966, 11.5512 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Cd", "Cd", "Cd", "Cd", "Cs", "Cs", "Cs", "Cs", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Y", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 5.99252246, 0, 0 ], [ 0, 5.37214243, 0 ], [ 0, 0, 10.07730132 ] ]

-116.776

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.011875, 0, -0.014534 ], [ -0.011875, 0, 0.014534 ], [ 0.011875, 0, -0.014534 ], [ 0.011875, 0, 0.014534 ], [ -0.001159, 0, -0.032184 ], [ -0.001159, 0, 0.032184 ], [ 0.001159, 0, -0.032184 ], [ 0.001159, 0, 0.032184 ], [ -0.023195, 0, 0.018696 ], [ 0.009351, 0, 0.012123 ], [ -0.009056, 0, -0.010118 ], [ -0.009056, 0, 0.010118 ], [ 0.009351, 0, -0.012123 ], [ -0.023195, 0, -0.018696 ], [ 0.023195, 0, 0.018696 ], [ -0.009351, 0, 0.012123 ], [ 0.009056, 0, -0.010118 ], [ 0.009056, 0, 0.010118 ], [ -0.009351, 0, -0.012123 ], [ 0.023195, 0, -0.018696 ], [ -0.010336, 0, 0.005624 ], [ -0.010336, 0, -0.005624 ], [ 0.010336, 0, 0.005624 ], [ 0.010336, 0, -0.005624 ] ]

0.006831

null

pbe

true

d048e0fdffa597307867486eb7609215_62_Cs4Y4Cd4S12

[ "As", "Ho", "O", "U" ]

8

ABCD

AsHoOU

As1 Ho1 O1 U1

4

[ 1, 1, 1 ]

3

[ [ 4.408491449, 0, 0 ], [ 0, 4.408491449, 0 ], [ 0, 0, 8.929119146 ] ]

oqmd-9645221

[ [ 0, 2.20425, 2.68102 ], [ 2.20425, 0, 6.2481 ], [ 0, 0, 4.46456 ], [ 2.20425, 2.20425, 4.46456 ], [ 0, 0, 0 ], [ 2.20425, 2.20425, 0 ], [ 2.20425, 0, 1.07316 ], [ 0, 2.20425, 7.85596 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]

[ "As", "As", "Ho", "Ho", "O", "O", "U", "U" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 13.2868393, 0, 0 ], [ 0, 13.2868393, 0 ], [ 0, 0, 8.0000022 ] ]

-60.1704

[ -0.015, -0.015, 0.091, 0.091, -0.046, -0.046, 2.905, 2.905 ]

[ [ 0, 0, 0.003534 ], [ 0, 0, -0.003534 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.028605 ], [ 0, 0, 0.028605 ] ]

6.20643

null

pbe

false

d119807474eea617b7a21b6bd3772527_129_Ho2U2As2O2

[ "As", "K", "O", "Pb" ]

8

ABCD

AsKOPb

As1 K1 O1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 4.890921487, 0, 0 ], [ 0, 4.890921487, 0 ], [ 0, 0, 7.784039082 ] ]

oqmd-5067208

[ [ 0, 2.4454600000000015, 2.176830000000003 ], [ 2.4454600000000015, 0, 5.607209999999997 ], [ 2.4454600000000015, 0, 0.935750000000004 ], [ 0, 2.4454600000000015, 6.848290000000004 ], [ 0, 0, 0 ], [ 2.4454600000000015, 2.4454600000000015, 0 ], [ 0, 0, 3.89202 ], [ 2.4454600000000015, 2.4454600000000015, 3.89202 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]

[ "As", "As", "K", "K", "O", "O", "Pb", "Pb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.12440562, 0, 0 ], [ 0, 5.12440562, 0 ], [ 0, 0, 4.61773567 ] ]

-29.4016

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.01572 ], [ 0, 0, 0.01572 ], [ 0, 0, 0.008003 ], [ 0, 0, -0.008003 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

d28148c69335606317b4ce1971c963d9_129_K2As2Pb2O2

[ "Cd", "Ga", "Ho" ]

3

ABC

CdGaHo

Cd1 Ga1 Ho1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.452399775, 3.452399775 ], [ 3.452399775, 0, 3.452399775 ], [ 3.452399775, 3.452399775, 0 ] ]

oqmd-7346828

[ [ 1.7262000000000002, 1.7262000000000002, 1.7262000000000002 ], [ 5.1786, 5.1786, 5.1786 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}]

[ "Cd", "Ga", "Ho" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.11216262, 0, 0 ], [ 0, 0.11216262, 0 ], [ 0, 0, 0.11216262 ] ]

-8.35182

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.002815

null

pbe

true

c1c3e369f20faa653772989604aba4eb_216_Ho1Cd1Ga1

[ "Ge", "Lu", "Rb", "S" ]

12

A3BCD

GeLuRbS3

Ge1 Lu1 Rb1 S3

4

[ 1, 1, 1 ]

3

[ [ 1.921922787, -7.888362768, 0 ], [ 1.921922787, 7.888362768, 0 ], [ 0, 0, 11.101793371 ] ]

oqmd-8719873

[ [ 1.92192, -6.23858, 2.77545 ], [ 1.92192, 6.23858, 8.326349999999998 ], [ 1.92192, 7.548032138837441e-17, 0 ], [ 1.92192, 7.548032138837441e-17, 5.5508999999999995 ], [ 1.92192, 4.724989999999999, 2.77545 ], [ 1.92192, -4.724989999999999, 8.326349999999998 ], [ 1.9219200000000003, -6.07656, 0.14475 ], [ 1.92192, 0.055389999999999766, 2.77545 ], [ 1.9219200000000003, -6.07656, 5.40615 ], [ 1.9219200000000003, 6.07656, 5.69564 ], [ 1.92192, -0.05538999999999962, 8.326349999999998 ], [ 1.9219200000000003, 6.07656, 10.95705 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Ge", "Ge", "Lu", "Lu", "Rb", "Rb", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 2.73590279, 0, 0 ], [ 0, 6.91449554, 0 ], [ 0, 0, 2.69510594 ] ]

-59.3855

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.01503, 0 ], [ 0, 0.01503, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.012088, 0 ], [ 0, -0.012088, 0 ], [ 0, 0.003761, -0.000193 ], [ 0, 0.004736, 0 ], [ 0, 0.003761, 0.000193 ], [ 0, -0.003761, -0.000193 ], [ 0, -0.004736, 0 ], [ 0, -0.003761, 0.000193 ] ]

-0.014486

null

pbe

true

f39a7e07451db81470a09118cd96decb_63_Rb2Lu2Ge2S6

[ "Ru", "Tb" ]

6

A2B

Ru2Tb

Ru2 Tb1

2

[ 1, 1, 1 ]

3

[ [ 4.144277, 2.392699, 6.767576 ], [ -4.144277, 2.392699, 6.767576 ], [ 0, -4.785399, 6.767576 ] ]

oqmd-4472622

[ [ -2.072129999999998, 1.196339999999999, 10.9973 ], [ 2.072129999999998, 1.196339999999999, 10.9973 ], [ -5.0392492409163806e-17, -5.301594041619585e-16, 7.613530000000006 ], [ -5.39648540158023e-17, -2.3926899999999973, 10.997299999999996 ], [ -9.821462204905976e-17, -3.757552580209061e-15, 5.075679999999995 ], [ 7.959884914145541e-17, -2.437826930891795e-15, 10.151369999999996 ] ]

[{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]

[ "Ru", "Ru", "Ru", "Ru", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 4.40866, 0, 0 ], [ 0, 4.40866, 0 ], [ 0, 0, 4.40866 ] ]

-27.3574

[ 1.531, 1.453, 1.542, 1.519, -0.282, -0.282 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

5.93463

null

pbe

false

4c80b80e96b9bafc511ed3c0bd812866_227_Tb2Ru4

[ "Ca", "Sr", "Zn" ]

5

A2B2C

Ca2Sr2Zn

Ca2 Sr2 Zn1

3

[ 1, 1, 1 ]

3

[ [ -1.971766415, 1.971766415, 12.324309285 ], [ 1.971766415, -1.971766415, 12.324309285 ], [ 1.971766415, 1.971766415, -12.324309285 ] ]

oqmd-8093098

[ [ -3.016484186097474e-17, 3.016484186097474e-17, 10.64567 ], [ 1.0303506129097332e-16, -1.0303506129097332e-16, 14.002950000000002 ], [ -8.885278605647601e-18, 8.885278605647601e-18, 4.599170000000001 ], [ 2.5460707401020578e-17, -2.5460707401020578e-17, 20.049450000000004 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Ca", "Ca", "Sr", "Sr", "Zn" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 2.29817674, 0, 0 ], [ 0, 2.29817674, 0 ], [ 0, 0, 12.22253508 ] ]

-8.91406

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.013481 ], [ 0, 0, 0.013481 ], [ 0, 0, -0.051447 ], [ 0, 0, 0.051447 ], [ 0, 0, 0 ] ]

null

pbe

false

215c6c0453249ac1237bd5ebd4ddd1af_139_Sr2Ca2Zn1

[ "Ba", "O", "Ti" ]

24

A5B2C

BaO5Ti2

Ba1 O5 Ti2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.914513, 0 ], [ -1.912979, -1.957257, 8.261492 ], [ 9.438684, 0, 0.001651 ] ]

oqmd-2031140

[ [ 0, 0, 0 ], [ 4.029559999999996, 1.178473474562277e-16, 2.1572600000000013 ], [ 3.4961500000000045, 1.9572600000000009, 6.105889999999995 ], [ -0.8137000000000003, 1.1749478704570884e-15, 6.46418 ], [ -0.06226000000000267, 1.957260000000001, 4.3841 ], [ 0.8362799999999981, 1.2367816516969848e-15, 2.867739999999996 ], [ 1.768679999999996, 1.957260000000002, 0.93966 ], [ 0.9633199999999996, 1.9572600000000009, 7.657050000000003 ], [ 1.6761899999999978, 1.8785964445264354e-15, 5.723559999999997 ], [ 2.7624600000000004, 1.957260000000001, 3.4971399999999964 ], [ 4.7193410420304325, 1.9572610661493663, 0.0008254998324334456 ], [ 4.763240000000002, 2.486906982114629e-15, 4.765999999999997 ], [ 5.849510000000004, 1.9572599999999996, 2.5395800000000035 ], [ 6.56239, -9.761527910931491e-17, 0.60609 ], [ 5.757030000000004, -1.9797619502113083e-15, 7.323479999999999 ], [ 6.689409999999998, 1.957259999999999, 5.395390000000002 ], [ 7.587960000000004, 2.5584498002854604e-16, 3.879040000000001 ], [ 8.33941, 1.9572599999999984, 1.79896 ], [ 0.08519999999999678, 1.799839121233725e-15, 4.8310399999999944 ], [ 1.1768100000000044, 1.9572600000000009, 2.73892 ], [ 0.972479999999999, 3.2269202880907863e-16, 7.595409999999999 ], [ 6.553220000000003, 1.9572599999999976, 0.6677300000000002 ], [ 6.348889999999996, 2.3765158396254447e-15, 5.5242299999999975 ], [ 7.440500000000004, 1.9572599999999971, 3.4321100000000033 ] ]

[{"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": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Ba", "Ba", "Ba", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.125, 0.625, 0.25 ]

[ [ 49.20577, 0, 0.43888 ], [ 0, 45.08301, 0 ], [ 0.43888, 0, 45.9178 ] ]

-198.683

[ 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 ], [ 0.016962, 0, -0.007254 ], [ -0.016962, 0, 0.007254 ], [ -0.021216, 0, 0.035378 ], [ 0.00202, 0, 0.002614 ], [ 0.014999, 0, 0.041559 ], [ -0.005121, 0, 0.031572 ], [ -0.010891, 0, 0.038013 ], [ 0.016887, 0, -0.00414 ], [ 0.08004, 0, 0.045274 ], [ 0, 0, 0 ], [ -0.08004, 0, -0.045274 ], [ -0.016887, 0, 0.00414 ], [ 0.010891, 0, -0.038013 ], [ 0.005121, 0, -0.031572 ], [ -0.014999, 0, -0.041559 ], [ -0.00202, 0, -0.002614 ], [ 0.021216, 0, -0.035378 ], [ -0.026716, 0, -0.026479 ], [ -0.033101, 0, -0.018939 ], [ -0.004469, 0, 0.040045 ], [ 0.004469, 0, -0.040045 ], [ 0.033101, 0, 0.018939 ], [ 0.026716, 0, 0.026479 ] ]

-0.001428

null

pbe

false

e3d1ea071b872a70d36212e10d3976ed_12_Ba3Ti6O15

[ "Ce", "F", "Mg" ]

8

A6BC

CeF6Mg

Ce1 F6 Mg1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.182825405, 4.182825405 ], [ 4.182825405, 0, 4.182825405 ], [ 4.182825405, 4.182825405, 0 ] ]

oqmd-5508110

[ [ 0, 0, 0 ], [ 2.277390000000001, 4.18283, 4.18283 ], [ 4.18283, 4.18283, 6.08826 ], [ 4.18283, 2.277390000000001, 4.18283 ], [ 4.18283, 4.18283, 2.277390000000001 ], [ 4.18283, 6.08826, 4.18283 ], [ 6.08826, 4.18283, 4.18283 ], [ 4.18283, 4.18283, 4.18283 ] ]

[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]

[ "Ce", "F", "F", "F", "F", "F", "F", "Mg" ]

2024-11-01 00:00:00

[ 0.125, 0.75, 0.125 ]

[ [ 72.92623373, 0, 0 ], [ 0, 72.92623373, 0 ], [ 0, 0, 72.92623373 ] ]

-42.9997

[ -0.011, 0.184, 0.083, 0.188, 0.083, 0.188, 0.184, -0.003 ]

[ [ 0, 0, 0 ], [ -0.006172, 0, 0 ], [ 0, 0, 0.006172 ], [ 0, -0.006172, 0 ], [ 0, 0, -0.006172 ], [ 0, 0.006172, 0 ], [ 0.006172, 0, 0 ], [ 0, 0, 0 ] ]

0.999996

null

pbe

false

aaf6839c43d2eb523267a229dddb5edb_225_Ce1Mg1F6

[ "Ce", "Pd", "Tb" ]

4

A2BC

CePd2Tb

Ce1 Pd2 Tb1

3

[ 1, 1, 1 ]

3

[ [ 4.650903866, 0, 0 ], [ 0, 1.917377361, 5.41307849 ], [ 0, -1.917377361, 5.41307849 ] ]

oqmd-6429825

[ [ 0, -1.9449708469297624e-16, 3.905149999999999 ], [ 0, -2.9706035562171135e-17, 0.9499999999999998 ], [ 2.32545, -5.025073796615692e-16, 9.925579999999998 ], [ 2.32545, -9.35574676493782e-17, 6.871599999999999 ] ]

[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]

[ "Ce", "Pd", "Pd", "Tb" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 6.74417873, 0, 0 ], [ 0, 6.58148288, 0 ], [ 0, 0, 6.48266068 ] ]

-23.0717

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.03286 ], [ 0, 0, -0.040678 ], [ 0, 0, 0.012908 ], [ 0, 0, -0.00509 ] ]

-0.000369

null

pbe

false

acd16ec8adec324b5c47c354f78f51e7_38_Tb1Ce1Pd2

[ "Co", "Si", "Yb" ]

6

A3B2C

Co3Si2Yb

Co3 Si2 Yb1

3

[ 1, 1, 1 ]

3

[ [ 5.219292836, 0, 0 ], [ -2.609646418, 4.520040186, 0 ], [ 0, 0, 3.421365459 ] ]

oqmd-5869607

[ [ 2.60965, 0, 1.7106799999999998 ], [ -1.304823155306425, 2.26002, 1.7106799999999998 ], [ 1.30482, 2.26002, 1.7106799999999998 ], [ 2.6096499999999994, 1.5066799999999998, 0 ], [ -1.0225271309721827e-16, 3.0133599999999996, 0 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}]

[ "Co", "Co", "Co", "Si", "Si", "Yb" ]

2024-11-01 00:00:00

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 12.1675405, 0, 0 ], [ 0, 12.1675405, 0 ], [ 0, 0, 41.97882381 ] ]

-37.0601

[ 0, -0.001, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.002261

null

pbe

false

3cb6710e2760553fe4d21fcca442d750_191_Yb1Co3Si2

[ "Ru", "Ta", "V" ]

3

ABC

RuTaV

Ru1 Ta1 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.990486, 2.990486 ], [ 2.990486, 0, 2.990486 ], [ 2.990486, 2.990486, 0 ] ]

oqmd-3607235

[ [ 0, 0, 0 ], [ 1.495249999999997, 1.495249999999997, 1.495249999999997 ], [ 4.485730000000001, 4.485730000000001, 4.485730000000001 ] ]

[{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Ru", "Ta", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 7.72779, 0, 0 ], [ 0, 7.72779, 0 ], [ 0, 0, 7.72779 ] ]

-29.1134

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.089973

null

pbe

false

c7bd0e9e94cdaab24750a56607e1250f_216_Ta1V1Ru1

[ "As", "Be", "O", "Pa" ]

8

ABCD

AsBeOPa

As1 Be1 O1 Pa1

4

[ 1, 1, 1 ]

3

[ [ 3.909905581, 0, 0 ], [ 0, 3.909905581, 0 ], [ 0, 0, 9.661045964 ] ]

oqmd-9631009

[ [ 0, 1.95495, 2.67414 ], [ 1.95495, 0, 6.98691 ], [ 0, 1.95495, 0.08020000000000001 ], [ 1.95495, 0, 9.58085 ], [ 0, 0, 0 ], [ 1.95495, 1.95495, 0 ], [ 0, 0, 4.830520000000001 ], [ 1.95495, 1.95495, 4.830520000000001 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}]

[ "As", "As", "Be", "Be", "O", "O", "Pa", "Pa" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.1119196, 0, 0 ], [ 0, 15.1119196, 0 ], [ 0, 0, 24.99044267 ] ]

-45.4129

[ -0.001, -0.001, 0, 0, 0, 0, 0.003, 0.003 ]

[ [ 0, 0, -0.023029 ], [ 0, 0, 0.023029 ], [ 0, 0, 0.015297 ], [ 0, 0, -0.015297 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.001789

null

pbe

true

06164ebab9962467c7ccee8cdee1b330_129_Pa2Be2As2O2

[ "As", "N", "Nb", "S" ]

8

A4B2CD

AsN2Nb4S

As1 N2 Nb4 S1

4

[ 1, 1, 1 ]

3

[ [ 3.317261187, 0, 0 ], [ -1.658630594, 2.872832459, 0 ], [ 0, 0, 11.781510999 ] ]

oqmd-8901783

[ [ 0, 0, 5.89076 ], [ 1.6586299999999998, 0.95761, 2.89017 ], [ 1.6586299999999998, 0.95761, 8.89135 ], [ 0, 0, 1.80672 ], [ -2.9484505264067456e-17, 1.91522, 3.98705 ], [ -2.9484505264067456e-17, 1.91522, 7.79447 ], [ 0, 0, 9.9748 ], [ -2.9484505264067456e-17, 1.91522, 0 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "As", "N", "N", "Nb", "Nb", "Nb", "Nb", "S" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.5, 0.125 ]

[ [ 21.88866378, 0, 0 ], [ 0, 21.88866378, 0 ], [ 0, 0, 8.99265546 ] ]

-71.9473

[ 0, 0, 0, 0.002, -0.002, -0.002, 0.002, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00778 ], [ 0, 0, -0.00778 ], [ 0, 0, 0.047123 ], [ 0, 0, -0.017855 ], [ 0, 0, 0.017855 ], [ 0, 0, -0.047123 ], [ 0, 0, 0 ] ]

-0.000703

null

pbe

true

df20cb490b8b1ece41334550c2884bb2_187_Nb4As1S1N2

[ "Ce", "Hg", "Te", "Tl" ]

24

A3BCD

CeHgTe3Tl

Ce1 Hg1 Te3 Tl1

4

[ 1, 1, 1 ]

3

[ [ 11.982398676, 0, 0 ], [ 0, 4.56074179, 0 ], [ 0, 0, 15.39123635 ] ]

oqmd-5632261

[ [ 5.859020000000001, 3.4205599999999996, 3.7943499999999935 ], [ 11.850220000000004, 3.4205599999999996, 3.901270000000004 ], [ 0.13217000000000012, 1.1401900000000005, 11.489970000000008 ], [ 6.123370000000006, 1.1401900000000005, 11.596890000000002 ], [ 2.9046900000000044, 1.1401900000000005, 3.3269499999999996 ], [ 8.895889999999996, 1.1401900000000005, 4.368669999999997 ], [ 3.0864999999999987, 3.4205599999999996, 11.022569999999996 ], [ 9.077700000000004, 3.4205599999999996, 12.064289999999994 ], [ 5.162840000000006, 1.1401900000000005, 1.6000300000000065 ], [ 0.5570099999999995, 1.1401900000000005, 1.6988900000000031 ], [ 8.875330000000003, 3.4205599999999996, 2.5249499999999947 ], [ 2.884129999999999, 3.4205599999999996, 5.170670000000003 ], [ 6.548209999999997, 1.1401900000000005, 5.996729999999994 ], [ 11.154039999999998, 1.1401900000000005, 6.095590000000006 ], [ 0.8283500000000006, 3.4205599999999996, 9.295650000000004 ], [ 5.434179999999999, 3.4205599999999996, 9.39451 ], [ 9.098259999999996, 1.1401900000000005, 10.220570000000006 ], [ 3.1070700000000047, 1.1401900000000005, 12.86629 ], [ 11.425380000000002, 3.4205599999999996, 13.692350000000006 ], [ 6.81955, 3.4205599999999996, 13.791210000000005 ], [ 2.783689999999997, 3.4205599999999996, 0.16002999999999937 ], [ 8.774890000000001, 3.4205599999999996, 7.535589999999995 ], [ 3.2074999999999947, 1.1401900000000005, 7.855649999999999 ], [ 9.1987, 1.1401900000000005, 15.231210000000006 ] ]

[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]

[ "Ce", "Ce", "Ce", "Ce", "Hg", "Hg", "Hg", "Hg", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Tl", "Tl", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 5.08658696, 0, 0 ], [ 0, 4.91369625, 0 ], [ 0, 0, 6.00355283 ] ]

-85.3836

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.001257, 0, 0.004853 ], [ 0.001257, 0, -0.004853 ], [ -0.001257, 0, 0.004853 ], [ -0.001257, 0, -0.004853 ], [ -0.007631, 0, 0.009012 ], [ -0.007631, 0, -0.009012 ], [ 0.007631, 0, 0.009012 ], [ 0.007631, 0, -0.009012 ], [ -0.003175, 0, 0.010591 ], [ -0.001668, 0, 0.004594 ], [ -0.003445, 0, 0.00332 ], [ -0.003445, 0, -0.00332 ], [ -0.001668, 0, -0.004594 ], [ -0.003175, 0, -0.010591 ], [ 0.003175, 0, 0.010591 ], [ 0.001668, 0, 0.004594 ], [ 0.003445, 0, 0.00332 ], [ 0.003445, 0, -0.00332 ], [ 0.001668, 0, -0.004594 ], [ 0.003175, 0, -0.010591 ], [ -0.010534, 0, -0.008887 ], [ -0.010534, 0, 0.008887 ], [ 0.010534, 0, -0.008887 ], [ 0.010534, 0, 0.008887 ] ]

0.012917

null

pbe

false

4f95b5a62a8697fc5fd2d68ca490599f_62_Ce4Tl4Hg4Te12

[ "K", "Sb", "Se", "Tb" ]

12

A3BCD

KSbSe3Tb

K1 Sb1 Se3 Tb1

4

[ 1, 1, 1 ]

3

[ [ 2.114455363, -7.987275537, 0 ], [ 2.114455363, 7.987275537, 0 ], [ 0, 0, 11.105136249 ] ]

oqmd-7490232

[ [ 2.11446, 4.04241, 2.7762799999999994 ], [ 2.11446, -4.04241, 8.32885 ], [ 2.11446, -0.6791100000000009, 2.7762799999999994 ], [ 2.11446, 0.6791100000000005, 8.32885 ], [ 2.11446, -2.0144400000000005, 0.35946 ], [ 2.1144599999999993, -6.519520000000001, 2.7762799999999994 ], [ 2.11446, -2.0144400000000005, 5.19311 ], [ 2.11446, 2.0144400000000005, 5.91203 ], [ 2.11446, 6.519520000000001, 8.32885 ], [ 2.11446, 2.0144400000000005, 10.74568 ], [ 0, 0, 0 ], [ 0, 0, 5.552569999999999 ] ]

[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]

[ "K", "K", "Sb", "Sb", "Se", "Se", "Se", "Se", "Se", "Se", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ -0.45976294, 0, 0 ], [ 0, 0.31611853, 0 ], [ 0, 0, 0.37330691 ] ]

-51.7778

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.00212, 0 ], [ 0, 0.00212, 0 ], [ 0, -0.049565, 0 ], [ 0, 0.049565, 0 ], [ 0, 0.05247, 0.025265 ], [ 0, -0.03066, 0 ], [ 0, 0.05247, -0.025265 ], [ 0, -0.05247, 0.025265 ], [ 0, 0.03066, 0 ], [ 0, -0.05247, -0.025265 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.015971

null

pbe

true

5d14ae53e343445b13f7bb3175b5dae3_63_K2Tb2Sb2Se6

[ "C", "F", "K", "O", "S" ]

52

A6B2C2D2E

CF2K2O6S2

C1 F2 K2 O6 S2

5

[ 1, 1, 1 ]

3

[ [ 9.711939594, 0, 0 ], [ 0, 5.913614899, 0 ], [ -4.912874346, 0, 13.096565075 ] ]

oqmd-5819711

[ [ 1.5621900000000002, 4.11742, 0.5887099999999998 ], [ 5.693310000000001, 1.16061, 5.959579999999999 ], [ -0.89425, 4.753, 7.136989999999999 ], [ 3.23688, 1.7961899999999995, 12.50786 ], [ 8.95571, 1.15183, 0.29116 ], [ 1.49056, 2.76577, 0.32993 ], [ 5.764940000000001, 5.722570000000001, 6.218359999999999 ], [ -1.7001999999999995, 4.10863, 6.257119999999999 ], [ 6.499269999999999, 1.80498, 6.839449999999999 ], [ -0.9658700000000002, 0.19104, 6.87821 ], [ 3.3084999999999996, 3.1478499999999996, 12.76664 ], [ -4.15664, 4.76179, 12.8054 ], [ 6.78533, 4.30472, 2.07704 ], [ 3.60389, 1.6394799999999998, 2.193989999999999 ], [ 3.65161, 4.59628, 4.354289999999999 ], [ 0.4701799999999998, 1.34791, 4.471239999999999 ], [ 4.32889, 4.5657, 8.62532 ], [ 1.14745, 1.31733, 8.742269999999998 ], [ 1.1951799999999992, 4.27414, 10.90257 ], [ -1.98626, 1.60889, 11.019519999999998 ], [ 3.2254599999999995, 0.17721, 0.061189999999999994 ], [ 5.977399999999999, 2.03969, 0.85284 ], [ 4.0206, 4.31777, 1.54516 ], [ -0.43046, 4.36981, 2.3512599999999995 ], [ 1.60068, 5.702469999999999, 2.66383 ], [ 1.64184, 3.2840999999999996, 3.05588 ], [ 5.61366, 0.32729, 3.4924099999999996 ], [ 5.65482, 2.74566, 3.88446 ], [ 7.685960000000001, 1.4129999999999998, 4.19702 ], [ 3.2349, 1.3609599999999995, 5.00312 ], [ 1.2781000000000002, 4.99649, 5.695439999999999 ], [ 4.03004, 3.1340099999999995, 6.48709 ], [ 0.7690199999999997, 2.7796000000000003, 6.609479999999999 ], [ 3.520960000000001, 0.91712, 7.40112 ], [ 1.5641599999999998, 4.55265, 8.09344 ], [ -2.8869, 4.50061, 8.89955 ], [ -0.8557599999999996, 3.16795, 9.21211 ], [ -0.8145900000000004, 5.586320000000001, 9.60416 ], [ 3.1572199999999997, 2.62951, 10.04069 ], [ 3.19838, 0.21114, 10.43274 ], [ 5.229530000000001, 1.5438, 10.7453 ], [ 0.77847, 1.59584, 11.5514 ], [ -1.1783400000000002, 3.87393, 12.243729999999998 ], [ 1.5736099999999988, 5.73641, 13.03537 ], [ 3.3227699999999993, 4.65778, 0.30186 ], [ 1.01582, 4.40062, 2.3417999999999997 ], [ 6.23968, 1.44381, 4.206479999999999 ], [ 3.93273, 1.70097, 6.24642 ], [ 0.8663399999999998, 4.21264, 6.85014 ], [ -1.4406199999999998, 4.4698, 8.890079999999998 ], [ 3.78325, 1.51299, 10.75477 ], [ 1.4762900000000003, 1.25583, 12.7947 ] ]

[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "C", "C", "C", "C", "F", "F", "F", "F", "F", "F", "F", "F", "K", "K", "K", "K", "K", "K", "K", "K", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "S", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.07692307692307693, 0.15384615384615383, 0.15384615384615383, 0.4615384615384616, 0.15384615384615383 ]

[ [ 43.17670373, 0, -2.93997201 ], [ 0, 39.64009998, 0 ], [ -2.93997201, 0, 38.86434373 ] ]

-292.454

[ 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.021328, 0.015321, -0.016756 ], [ -0.021328, 0.015321, 0.016756 ], [ 0.021328, -0.015321, -0.016756 ], [ -0.021328, -0.015321, 0.016756 ], [ 0.015324, -0.000343, 0.033626 ], [ -0.019108, -0.003795, -0.016052 ], [ 0.019108, -0.003795, 0.016052 ], [ -0.015324, -0.000343, -0.033626 ], [ 0.015324, 0.000343, 0.033626 ], [ -0.019108, 0.003795, -0.016052 ], [ 0.019108, 0.003795, 0.016052 ], [ -0.015324, 0.000343, -0.033626 ], [ -0.020246, -0.000563, 0.003831 ], [ 0.005847, 0.000404, -0.016239 ], [ -0.005847, 0.000404, 0.016239 ], [ 0.020246, -0.000563, -0.003831 ], [ -0.020246, 0.000563, 0.003831 ], [ 0.005847, -0.000404, -0.016239 ], [ -0.005847, -0.000404, 0.016239 ], [ 0.020246, 0.000563, -0.003831 ], [ -0.031146, 0.026092, -0.030112 ], [ 0.027515, 0.028927, 0.050148 ], [ -0.047841, -0.019828, -0.033693 ], [ -0.010599, 0.007536, -0.016322 ], [ -0.012102, 0.039389, -0.011979 ], [ -0.01162, -0.004255, -0.012421 ], [ 0.01162, -0.004255, 0.012421 ], [ 0.012102, 0.039389, 0.011979 ], [ 0.010599, 0.007536, 0.016322 ], [ 0.047841, -0.019828, 0.033693 ], [ -0.027515, 0.028927, -0.050148 ], [ 0.031146, 0.026092, 0.030112 ], [ -0.031146, -0.026092, -0.030112 ], [ 0.027515, -0.028927, 0.050148 ], [ -0.047841, 0.019828, -0.033693 ], [ -0.010599, -0.007536, -0.016322 ], [ -0.012102, -0.039389, -0.011979 ], [ -0.01162, 0.004255, -0.012421 ], [ 0.01162, 0.004255, 0.012421 ], [ 0.012102, -0.039389, 0.011979 ], [ 0.010599, -0.007536, 0.016322 ], [ 0.047841, 0.019828, 0.033693 ], [ -0.027515, -0.028927, -0.050148 ], [ 0.031146, -0.026092, 0.030112 ], [ 0.101362, 0.024267, 0.094935 ], [ 0.04794, -0.000889, -0.031852 ], [ -0.04794, -0.000889, 0.031852 ], [ -0.101362, 0.024267, -0.094935 ], [ 0.101362, -0.024267, 0.094935 ], [ 0.04794, 0.000889, -0.031852 ], [ -0.04794, 0.000889, 0.031852 ], [ -0.101362, -0.024267, -0.094935 ] ]

null

pbe

false

551acc1780812d6d504675ae6a288bb2_14_K8C4S8O24F8

[ "Ag", "C" ]

14

A11B3

Ag3C11

Ag3 C11

2

[ 1, 1, 1 ]

3

[ [ 4.65087576, -3.608845475, 0 ], [ 4.65087576, 3.608845475, 0 ], [ -2.425954515, 0, 4.893034671 ] ]

oqmd-5992155

[ [ 2.5831499999999994, -9.908321870701782e-17, 0.35587 ], [ 1.8917699999999995, -6.326287017983862e-17, 3.1005 ], [ 6.96775, -2.0949294691524447e-16, 4.15911 ], [ 7.79775, -6.120977843724954e-16, 0.6008600000000001 ], [ 2.6276599999999997, -2.45084, 1.3325 ], [ 2.6276599999999997, 2.4508399999999995, 1.3325 ], [ 5.98938, -0.71079, 1.95632 ], [ 5.989379999999999, 0.7107899999999998, 1.95632 ], [ 4.63454, -1.1683600000000005, 2.11008 ], [ 4.63454, 1.1683599999999998, 2.11008 ], [ 3.801839999999999, 6.775800803959309e-17, 2.15757 ], [ 3.9418799999999994, -2.40343, 2.17627 ], [ 3.9418799999999994, 2.4034299999999997, 2.17627 ], [ -0.28646000000000027, 8.484370218176333e-17, 2.85735 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}]

[ "Ag", "Ag", "Ag", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C" ]

2024-11-01 00:00:00

[ 0.21428571428571427, 0.7857142857142857 ]

[ [ 16.65991088, 0, 2.16172622 ], [ 0, 17.9469785, 0 ], [ 2.16172622, 0, 21.25393895 ] ]

-96.4249

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.000568, 0, -0.012772 ], [ 0.035301, 0, -0.056887 ], [ -0.065652, 0, -0.004724 ], [ 0.044872, 0, -0.018792 ], [ -0.013345, 0.050577, -0.002084 ], [ -0.013345, -0.050577, -0.002084 ], [ 0.007883, -0.042187, 0.001707 ], [ 0.007883, 0.042187, 0.001707 ], [ -0.009422, -0.028868, -0.001224 ], [ -0.009422, 0.028868, -0.001224 ], [ -0.019475, 0, 0.048153 ], [ 0.012891, 0.070624, 0.004324 ], [ 0.012891, -0.070624, 0.004324 ], [ 0.008371, 0, 0.039575 ] ]

null

pbe

true

9807ec329c5437d3379d5e4fae3940b9_8_Ag3C11

[ "B", "Pt", "Pu" ]

3

ABC

BPtPu

B1 Pt1 Pu1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.056640739, 3.056640739 ], [ 3.056640739, 0, 3.056640739 ], [ 3.056640739, 3.056640739, 0 ] ]

oqmd-6933164

[ [ 1.52832, 1.52832, 1.52832 ], [ 4.58496, 4.58496, 4.58496 ], [ 0, 0, 0 ] ]

[{"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": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]

[ "B", "Pt", "Pu" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 117.97842504, 0, 0 ], [ 0, 117.97842504, 0 ], [ 0, 0, 117.97842504 ] ]

-24.8199

[ 0.074, -0.055, 4.73 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

4.89896

null

pbe

true

fa25ea24fbb2264bad3216b1cf3ba680_216_Pu1B1Pt1

[ "Sb", "Te", "Tm" ]

3

ABC

SbTeTm

Sb1 Te1 Tm1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.618183, 3.618183 ], [ 3.618183, 0, 3.618183 ], [ 3.618183, 3.618183, 0 ] ]

oqmd-3210173

[ [ 1.8090900000000032, 1.8090900000000032, 1.8090900000000032 ], [ 0, 0, 0 ], [ 5.427270000000003, 5.427270000000003, 5.427270000000003 ] ]

[{"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": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "Sb", "Te", "Tm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.54266, 0, 0 ], [ 0, 2.54266, 0 ], [ 0, 0, 2.54266 ] ]

-12.419

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.005596

null

pbe

true

bab120e827e99107c97b5bec2859e516_216_Tm1Sb1Te1

[ "As", "Mn", "Nb", "Zr" ]

4

ABCD

AsMnNbZr

As1 Mn1 Nb1 Zr1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.204913, 3.204913 ], [ 3.204913, 0, 3.204913 ], [ 3.204913, 3.204913, 0 ] ]

oqmd-2857289

[ [ 0, 0, 0 ], [ 4.807370000000003, 4.807370000000003, 4.807370000000003 ], [ 1.602459999999999, 1.602459999999999, 1.602459999999999 ], [ 3.204910000000003, 3.204910000000003, 3.204910000000003 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]

[ "As", "Mn", "Nb", "Zr" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.36696, 0, 0 ], [ 0, 11.36696, 0 ], [ 0, 0, 11.36696 ] ]

-32.0443

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.93688

null

pbe

false

12c45fe40904ff0f6259d85dc007967e_216_Zr1Mn1Nb1As1

[ "Ba", "Ce", "Cu", "Te" ]

24

A3BCD

BaCeCuTe3

Ba1 Ce1 Cu1 Te3

4

[ 1, 1, 1 ]

3

[ [ 10.074234749, 0, 0 ], [ 0, 4.608632839, 0 ], [ 0, 0, 17.172695041 ] ]

oqmd-5275873

[ [ 9.132839999999996, 3.45647, 3.4236099999999925 ], [ 4.095720000000001, 3.45647, 5.162739999999999 ], [ 5.978519999999997, 1.1521599999999996, 12.00996 ], [ 0.9414, 1.1521599999999996, 13.749079999999994 ], [ 3.055549999999996, 1.1521599999999996, 0.7564600000000002 ], [ 8.09267, 1.1521599999999996, 7.829890000000008 ], [ 1.9815599999999984, 3.45647, 9.342799999999997 ], [ 7.018680000000002, 3.45647, 16.41624 ], [ 6.416170000000005, 1.1521599999999996, 2.213059999999995 ], [ 1.3790500000000008, 1.1521599999999996, 6.373289999999997 ], [ 8.695179999999997, 3.45647, 10.799410000000004 ], [ 3.658060000000003, 3.45647, 14.959640000000006 ], [ 8.617850000000004, 1.1521599999999996, 0.7711199999999995 ], [ 5.076469999999999, 3.45647, 1.823689999999993 ], [ 1.7938200000000006, 1.1521599999999996, 3.710309999999995 ], [ 6.8309400000000045, 1.1521599999999996, 4.876029999999999 ], [ 0.03936000000000004, 3.45647, 6.762650000000001 ], [ 3.580740000000001, 1.1521599999999996, 7.815230000000001 ], [ 6.4934999999999965, 3.45647, 9.35747 ], [ 10.034880000000005, 1.1521599999999996, 10.410040000000002 ], [ 3.2433000000000027, 3.45647, 12.296660000000005 ], [ 8.280409999999996, 3.45647, 13.462379999999992 ], [ 4.997759999999999, 1.1521599999999996, 15.348999999999991 ], [ 1.456380000000003, 3.45647, 16.401569999999996 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Ba", "Ba", "Ba", "Ba", "Ce", "Ce", "Ce", "Ce", "Cu", "Cu", "Cu", "Cu", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 4.59475202, 0, 0 ], [ 0, 3.06168982, 0 ], [ 0, 0, 2.60135617 ] ]

-108.74

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.016333, 0, -0.02933 ], [ 0.016333, 0, 0.02933 ], [ -0.016333, 0, -0.02933 ], [ -0.016333, 0, 0.02933 ], [ 0.031651, 0, 0.009833 ], [ 0.031651, 0, -0.009833 ], [ -0.031651, 0, 0.009833 ], [ -0.031651, 0, -0.009833 ], [ 0.019177, 0, -0.010644 ], [ 0.019177, 0, 0.010644 ], [ -0.019177, 0, -0.010644 ], [ -0.019177, 0, 0.010644 ], [ 0.006073, 0, -0.013317 ], [ 0.006343, 0, 0.009952 ], [ 0.020068, 0, 0.008219 ], [ 0.020068, 0, -0.008219 ], [ 0.006343, 0, -0.009952 ], [ 0.006073, 0, 0.013317 ], [ -0.006073, 0, -0.013317 ], [ -0.006343, 0, 0.009952 ], [ -0.020068, 0, 0.008219 ], [ -0.020068, 0, -0.008219 ], [ -0.006343, 0, -0.009952 ], [ -0.006073, 0, 0.013317 ] ]

0.005936

null

pbe

false

b36caeb25747ea8f248ea8f31f842460_62_Ba4Ce4Cu4Te12

[ "Cd", "N", "O", "Pm" ]

16

ABCD

CdNOPm

Cd1 N1 O1 Pm1

4

[ 1, 1, 1 ]

3

[ [ 6.479308, 0, 0 ], [ 0, 8.272317, 0 ], [ 0, 0, 5.054386 ] ]

oqmd-3748884

[ [ 3.664199999999999, 3.080539999999996, 0.24277999999999988 ], [ 0.42453999999999986, 5.191770000000003, 0.24277999999999988 ], [ 6.05477, 3.080539999999996, 2.7699699999999976 ], [ 2.8151199999999976, 5.191770000000003, 2.7699699999999976 ], [ 2.7277100000000036, 1.0391500000000011, 0.25338999999999995 ], [ 5.967370000000002, 7.233169999999999, 0.25338999999999995 ], [ 0.5119299999999998, 1.0391500000000011, 2.7805799999999996 ], [ 3.7515900000000024, 7.233169999999999, 2.7805799999999996 ], [ 5.8971399999999985, 3.2311100000000033, 0.2794299999999998 ], [ 2.6574900000000024, 5.041200000000003, 0.2794299999999998 ], [ 3.8218199999999993, 3.2311100000000033, 2.806619999999998 ], [ 0.5821700000000001, 5.041200000000003, 2.806619999999998 ], [ 0.39260000000000006, 1.1636300000000008, 0.2473999999999998 ], [ 3.632259999999999, 7.108689999999998, 0.2473999999999998 ], [ 2.8470599999999977, 1.1636300000000008, 2.774589999999998 ], [ 6.086710000000001, 7.108689999999998, 2.774589999999998 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]

[ "Cd", "Cd", "Cd", "Cd", "N", "N", "N", "N", "O", "O", "O", "O", "Pm", "Pm", "Pm", "Pm" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 35.37331, 0, 0 ], [ 0, 36.70056, 0 ], [ 0, 0, 30.66314 ] ]

-96.0727

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.004895, -0.022537, 0.008999 ], [ -0.004895, 0.022537, 0.008999 ], [ 0.004895, -0.022537, 0.008999 ], [ 0.004895, 0.022537, 0.008999 ], [ -0.022252, -0.020159, 0.008137 ], [ -0.022252, 0.020159, 0.008137 ], [ 0.022252, -0.020159, 0.008137 ], [ 0.022252, 0.020159, 0.008137 ], [ 0.001093, -0.02082, -0.020731 ], [ 0.001093, 0.02082, -0.020731 ], [ -0.001093, -0.02082, -0.020731 ], [ -0.001093, 0.02082, -0.020731 ], [ -0.002338, -0.026241, 0.003595 ], [ -0.002338, 0.026241, 0.003595 ], [ 0.002338, -0.026241, 0.003595 ], [ 0.002338, 0.026241, 0.003595 ] ]

0.002898

null

pbe

true

8908f37e8deddf490560bb5a653ba669_29_Pm4Cd4N4O4

[ "Cu", "Mn", "O", "S" ]

8

ABCD

CuMnOS

Cu1 Mn1 O1 S1

4

[ 1, 1, 1 ]

3

[ [ 5.977951, -1.631769, 0 ], [ 5.977951, 1.631769, 0 ], [ 0, 0, 5.988482 ] ]

oqmd-4686665

[ [ 2.271690000000003, 2.570018891364017e-18, 2.8082100000000003 ], [ 9.684209999999997, -1.9435587573413745e-17, 5.802459999999998 ], [ 5.296720000000004, -2.3368624155372002e-17, 2.1010800000000023 ], [ 6.659179999999996, 4.15732799755428e-17, 5.095330000000001 ], [ 4.969640000000002, -2.8614375572296116e-17, 0.1428199999999998 ], [ 6.986259999999997, 4.6819031392466915e-17, 3.137059999999998 ], [ 2.087430000000003, 1.1581786835857338e-17, 0.29319999999999974 ], [ 9.868469999999997, 9.279541030912724e-17, 3.2874400000000006 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Cu", "Cu", "Mn", "Mn", "O", "O", "S", "S" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 19.48865, 0, 0 ], [ 0, 16.8343, 0 ], [ 0, 0, 35.6167 ] ]

-43.1131

[ -0.344, -0.345, 4.417, 4.419, -0.083, -0.081, -0.165, -0.166 ]

[ [ -0.014922, 0, 0.036453 ], [ 0.014922, 0, 0.036453 ], [ -0.001273, 0, 0.084084 ], [ 0.001273, 0, 0.084084 ], [ -0.009076, 0, -0.111433 ], [ 0.009076, 0, -0.111433 ], [ -0.0083, 0, -0.009104 ], [ 0.0083, 0, -0.009104 ] ]

7.99961

null

pbe

false

602de7b255a9d233e5ef6b0b736b8d62_36_Mn2Cu2S2O2

[ "Cu", "Nb", "O", "Se" ]

16

ABCD

CuNbOSe

Cu1 Nb1 O1 Se1

4

[ 1, 1, 1 ]

3

[ [ 7.232007004, 0, 0 ], [ 0, 5.883632422, 0 ], [ -0.253326028, 0, 5.316057274 ] ]

oqmd-5743935

[ [ 4.361580000000001, 4.26106, 0.05166000000000001 ], [ 2.74377, 1.31924, 2.6063700000000005 ], [ 4.23492, 4.56439, 2.70968 ], [ 2.6171, 1.6225700000000003, 5.2644 ], [ 6.468600000000001, 0.17894, 1.0287900000000003 ], [ 0.63675, 3.12076, 1.6292400000000002 ], [ 6.34193, 2.7628800000000004, 3.68681 ], [ 0.51008, 5.704690000000001, 4.28727 ], [ 6.84325, 4.19115, 0.04744 ], [ 0.26209000000000005, 1.2493300000000005, 2.61059 ], [ 6.716590000000001, 4.6343000000000005, 2.70546 ], [ 0.13543000000000005, 1.69248, 5.26862 ], [ 2.30765, 5.31057, 1.12733 ], [ 4.797690000000001, 2.3687500000000004, 1.5307 ], [ 2.18099, 3.51488, 3.78536 ], [ 4.67103, 0.57306, 4.18873 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Cu", "Cu", "Cu", "Cu", "Nb", "Nb", "Nb", "Nb", "O", "O", "O", "O", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 64.71546404, 0, 3.78271107 ], [ 0, 25.35986852, 0 ], [ 3.78271107, 0, 18.0784601 ] ]

-97.596

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.025378, 0.008415, 0.00909 ], [ 0.025378, 0.008415, -0.00909 ], [ -0.025378, -0.008415, 0.00909 ], [ 0.025378, -0.008415, -0.00909 ], [ -0.045689, -0.004657, 0.033939 ], [ 0.045689, -0.004657, -0.033939 ], [ -0.045689, 0.004657, 0.033939 ], [ 0.045689, 0.004657, -0.033939 ], [ 0.019413, 0.019508, 0.014495 ], [ -0.019413, 0.019508, -0.014495 ], [ 0.019413, -0.019508, 0.014495 ], [ -0.019413, -0.019508, -0.014495 ], [ 0.040892, 0.021749, 0.020672 ], [ -0.040892, 0.021749, -0.020672 ], [ 0.040892, -0.021749, 0.020672 ], [ -0.040892, -0.021749, -0.020672 ] ]

0.00583

null

pbe

false

af2d4663d4d6cbb0bf20b43c8c641ae1_14_Nb4Cu4Se4O4

[ "Fe", "O" ]

4

AB

FeO

Fe1 O1

2

[ 1, 1, 1 ]

3

[ [ 1.475274962, -2.560306143, 0 ], [ 1.475274962, 2.560306143, 0 ], [ 0, 0, 5.414681504 ] ]

oqmd-9594430

[ [ 1.47527, 6.31209391102681e-17, 0 ], [ 1.47527, 6.31209391102681e-17, 2.70734 ], [ 1.47527, 1.7640299999999998, 1.35367 ], [ 1.47527, -1.76403, 4.06101 ] ]

[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Fe", "Fe", "O", "O" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 135.80876225, 0, 0 ], [ 0, 69.21677865, 0 ], [ 0, 0, -70.51689442 ] ]

-26.7876

[ 3.747, 3.752, 0.182, 0.182 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.054593, 0 ], [ 0, -0.054593, 0 ] ]

7.99987

null

pbe

false

952e95da8b841b4e20a33d4447cc4e04_63_Fe2O2

[ "Mn", "O", "Pd", "S" ]

16

ABCD

MnOPdS

Mn1 O1 Pd1 S1

4

[ 1, 1, 1 ]

3

[ [ 5.86164, 0, 0 ], [ 0, 8.168515, 0 ], [ 0, 0, 6.246907 ] ]

oqmd-3428272

[ [ 1.159099999999999, 4.633890000000001, 0.5345399999999999 ], [ 4.702549999999999, 0.5496200000000001, 2.588919999999998 ], [ 1.771720000000001, 3.5346299999999977, 3.6579900000000025 ], [ 4.089919999999999, 7.618889999999997, 5.712369999999998 ], [ 3.64392, 0.8937300000000034, 0.868629999999998 ], [ 2.2177200000000012, 4.977980000000003, 2.2548200000000023 ], [ 5.148540000000001, 7.274790000000004, 3.992089999999998 ], [ 0.7130999999999992, 3.1905400000000035, 5.378270000000002 ], [ 2.1230600000000024, 1.943220000000004, 0.02096000000000003 ], [ 3.7385700000000015, 6.027480000000003, 3.102500000000001 ], [ 0.8077500000000012, 6.225290000000004, 3.1444 ], [ 5.053889999999999, 2.141040000000004, 6.225950000000001 ], [ 5.198139999999998, 6.1963500000000025, 1.2566100000000016 ], [ 0.6635000000000025, 2.112100000000002, 1.8668399999999985 ], [ 3.594319999999997, 1.9721599999999977, 4.380060000000001 ], [ 2.2673199999999976, 6.056419999999997, 4.990299999999999 ] ]

[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "Pd", "Pd", "Pd", "Pd", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 18.51842, 0, 0 ], [ 0, 21.72727, 0 ], [ 0, 0, 14.70214 ] ]

-97.4731

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.005153, 0.017134, -0.004017 ], [ 0.005153, 0.017134, 0.004017 ], [ 0.005153, -0.017134, -0.004017 ], [ -0.005153, -0.017134, 0.004017 ], [ 0.018095, 0.017023, 0.00321 ], [ -0.018095, 0.017023, -0.00321 ], [ -0.018095, -0.017023, 0.00321 ], [ 0.018095, -0.017023, -0.00321 ], [ 0.024462, -0.010359, -0.026924 ], [ -0.024462, -0.010359, 0.026924 ], [ -0.024462, 0.010359, -0.026924 ], [ 0.024462, 0.010359, 0.026924 ], [ -0.022229, 0.004075, 0.017367 ], [ 0.022229, 0.004075, -0.017367 ], [ 0.022229, -0.004075, 0.017367 ], [ -0.022229, -0.004075, -0.017367 ] ]

20

null

pbe

false

252fcc4d11403faecd555f5009772eb5_19_Mn4Pd4S4O4

[ "As", "Zn" ]

6

A2B

AsZn2

As1 Zn2

2

[ 1, 1, 1 ]

3

[ [ 2.490589, 4.313961, 0 ], [ -2.490578, 4.313954, 0 ], [ 0, 0, 4.754269 ] ]

oqmd-2387933

[ [ 0, 0, 0 ], [ 0.0000100000000003405, 2.875970000000003, 0 ], [ 0.000009999999999874796, 5.751930000000002, 0 ], [ 1.6076600000000014, 5.751980000000001, 2.3771299999999984 ], [ -0.8038000000000012, 4.359629999999998, 2.3771299999999984 ], [ -0.803809999999999, 7.144220000000001, 2.3771299999999984 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "As", "As", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 13.67802, 0.00123, 0 ], [ 0.00123, 13.91374, 0 ], [ 0, 0, 14.78804 ] ]

-13.1496

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0.000076, 0.001583, 0 ], [ 0.000139, -0.001689, 0 ], [ -0.000052, -0.000016, 0 ], [ -0.01052, 0.001687, 0 ], [ 0.006455, 0.008844, 0 ], [ 0.003901, -0.01041, 0 ] ]

null

pbe

true

b334924281240f6cfc048b83e6dcecf6_189_Zn4As2

[ "B", "Nd", "Tm" ]

6

A4BC

B4NdTm

B4 Nd1 Tm1

3

[ 1, 1, 1 ]

3

[ [ 3.294621662, 0, 0 ], [ -1.647310831, 2.853226055, 0 ], [ 0, 0, 7.931911405 ] ]

oqmd-5883367

[ [ 1.64731, 0.95108, 2.10821 ], [ 2.0088695128009233e-17, 1.90215, 2.10821 ], [ 1.64731, 0.95108, 5.8237 ], [ 2.0088695128009233e-17, 1.90215, 5.8237 ], [ 0, 0, 0 ], [ 0, 0, 3.965959999999999 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "B", "B", "B", "B", "Nd", "Tm" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 3.21613413, 0, 0 ], [ 0, 3.21613413, 0 ], [ 0, 0, 8.91550576 ] ]

-38.7823

[ 0, 0, 0, 0, 0.001, -0.001 ]

[ [ 0, 0, 0.010589 ], [ 0, 0, 0.010589 ], [ 0, 0, -0.010589 ], [ 0, 0, -0.010589 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000719

null

pbe

true

48cb7cab0432a2cf5ebcbf85ec0ebd03_191_Nd1Tm1B4

[ "Ce", "Rh", "Sn" ]

11

A6B4C

CeRh4Sn6

Ce1 Rh4 Sn6

3

[ 1, 1, 1 ]

3

[ [ -3.522844001, 3.522844001, 4.861892119 ], [ 3.522844001, -3.522844001, 4.861892119 ], [ 3.522844001, 3.522844001, -4.861892119 ] ]

oqmd-7739630

[ [ 0, 0, 0 ], [ -1.27455, 1.27455, 5.64484 ], [ 1.27455, -1.27455, 5.644839999999999 ], [ 1.2745500000000003, 1.2745499999999994, 4.07894 ], [ 2.2482900000000003, 2.2482899999999995, -0.7829500000000003 ], [ -1.1969099999999997, 1.1969099999999997, 2.9174599999999997 ], [ 1.19691, -1.19691, 2.9174599999999997 ], [ 1.19691, 1.19691, 6.8063199999999995 ], [ -3.3690223991977186e-17, 3.5228399999999995, -6.651228249599016e-17 ], [ 3.5228399999999995, -3.3690223991977186e-17, -6.651228249599016e-17 ], [ 2.32593, 2.3259299999999996, 1.94443 ] ]

[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Ce", "Rh", "Rh", "Rh", "Rh", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.09090909090909093, 0.3636363636363637, 0.5454545454545454 ]

[ [ 10.67713343, 0, 0 ], [ 0, 10.67713343, 0 ], [ 0, 0, 9.40661667 ] ]

-64.4045

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ -0.002154, 0.002154, 0.037496 ], [ 0.002154, -0.002154, 0.037496 ], [ 0.002154, 0.002154, -0.037496 ], [ -0.002154, -0.002154, -0.037496 ], [ -0.03421, 0.03421, -0.0077 ], [ 0.03421, -0.03421, -0.0077 ], [ 0.03421, 0.03421, 0.0077 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.03421, -0.03421, 0.0077 ] ]

0.009511

null

pbe

false

a9d0cf16d46705c7b0c6194b620f900c_121_Ce1Sn6Rh4

[ "Lu", "Re", "Sb" ]

4

A2BC

LuReSb2

Lu1 Re1 Sb2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.498427368, 3.498427368 ], [ 3.498427368, 0, 3.498427368 ], [ 3.498427368, 3.498427368, 0 ] ]

oqmd-5694671

[ [ 1.7492100000000008, 1.7492100000000008, 1.7492100000000008 ], [ 3.498429999999997, 3.498429999999997, 3.498429999999997 ], [ 0, 0, 0 ], [ 5.247639999999997, 5.247639999999997, 5.247639999999997 ] ]

[{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]

[ "Lu", "Re", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 2.34020873, 0, 0 ], [ 0, 2.34020873, 0 ], [ 0, 0, 2.34020873 ] ]

-23.9726

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.005423

null

pbe

true

77cf1f198f29d4080dbff515dcaf9f52_216_Lu1Re1Sb2

[ "As", "Hg", "O", "Sn" ]

8

ABCD

AsHgOSn

As1 Hg1 O1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 4.246687618, 0, 0 ], [ 0, 6.57292262, 0 ], [ 0, 0, 6.480671623 ] ]

oqmd-7148932

[ [ 0, 5.460639999999999, 2.38461 ], [ 0, 1.11228, 5.62495 ], [ 2.12334, 2.09803, 0.17114 ], [ 2.12334, 4.47489, 3.41148 ], [ 2.12334, 2.09106, 2.60851 ], [ 2.12334, 4.48186, 5.8488500000000005 ], [ 0, 1.5357899999999998, 2.96247 ], [ 0, 5.03713, 6.2028 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "As", "As", "Hg", "Hg", "O", "O", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 22.14307952, 0, 0 ], [ 0, 8.58050218, 0 ], [ 0, 0, 13.47790522 ] ]

-29.9815

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.021944, -0.010598 ], [ 0, -0.021944, -0.010598 ], [ 0, -0.050408, -0.006466 ], [ 0, 0.050408, -0.006466 ], [ 0, 0.007275, 0.025652 ], [ 0, -0.007275, 0.025652 ], [ 0, 0.028504, -0.008589 ], [ 0, -0.028504, -0.008589 ] ]

null

pbe

true

cf766cb1b84d5fcfceb84b33df7cfa0d_26_Sn2Hg2As2O2

[ "Ca", "K", "O", "P" ]

14

A4BCD

CaKO4P

Ca1 K1 O4 P1

4

[ 1, 1, 1 ]

3

[ [ 2.795787757, -4.633361094, 0 ], [ 2.795787757, 4.633361094, 0 ], [ 0, 0, 7.346692002 ] ]

oqmd-5578467

[ [ 0, 0, 0 ], [ 0, 0, 3.673350000000004 ], [ 2.79579, -1.6900799999999998, 1.83667 ], [ 2.79579, 1.6900799999999998, 5.510019999999996 ], [ 2.79579, 2.436119999999997, 0.5985699999999999 ], [ 1.5181900000000006, 0.6022600000000023, 1.83667 ], [ 4.073389999999999, 0.6022600000000027, 1.83667 ], [ 2.79579, 2.436119999999997, 3.0747799999999983 ], [ 2.79579, -2.436119999999997, 4.2719200000000015 ], [ 1.5181900000000006, -0.6022600000000023, 5.510019999999996 ], [ 4.073389999999999, -0.6022600000000029, 5.510019999999996 ], [ 2.79579, -2.436119999999997, 6.748119999999998 ], [ 2.79579, 1.5258299999999998, 1.83667 ], [ 2.79579, -1.5258299999999998, 5.510019999999996 ] ]

[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Ca", "Ca", "K", "K", "O", "O", "O", "O", "O", "O", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]

[ [ 26.28709577, 0, 0 ], [ 0, 41.49911827, 0 ], [ 0, 0, 52.45592612 ] ]

-93.3038

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.018032, 0 ], [ 0, -0.018032, 0 ], [ 0, -0.02632, 0.016403 ], [ 0.037687, 0.010394, 0 ], [ -0.037687, 0.010394, 0 ], [ 0, -0.02632, -0.016403 ], [ 0, 0.02632, 0.016403 ], [ 0.037687, -0.010394, 0 ], [ -0.037687, -0.010394, 0 ], [ 0, 0.02632, -0.016403 ], [ 0, 0.015895, 0 ], [ 0, -0.015895, 0 ] ]

null

pbe

false

43226405fd8a6bef46570fe040a30cb8_63_K2Ca2P2O8

[ "Ca", "Pm", "Tc" ]

3

ABC

CaPmTc

Ca1 Pm1 Tc1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.440924798, 3.440924798 ], [ 3.440924798, 0, 3.440924798 ], [ 3.440924798, 3.440924798, 0 ] ]

oqmd-4874666

[ [ 1.7204600000000037, 1.7204600000000037, 1.7204600000000037 ], [ 0, 0, 0 ], [ 5.161390000000003, 5.161390000000003, 5.161390000000003 ] ]

[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]

[ "Ca", "Pm", "Tc" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.65754324, 0, 0 ], [ 0, 3.65754324, 0 ], [ 0, 0, 3.65754324 ] ]

-13.6832

[ -0.087, -0.107, 0.639 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.44755

null

pbe

false

f7eadbeae669e2c099fd62c7aa37fc52_216_Ca1Pm1Tc1

[ "Dy", "Sn", "Y" ]

3

ABC

DySnY

Dy1 Sn1 Y1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.628491108, 3.628491108 ], [ 3.628491108, 0, 3.628491108 ], [ 3.628491108, 3.628491108, 0 ] ]

oqmd-5036645

[ [ 3.62849, 3.62849, 3.62849 ], [ 1.814250000000002, 1.814250000000002, 1.814250000000002 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Dy", "Sn", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.44013221, 0, 0 ], [ 0, 1.44013221, 0 ], [ 0, 0, 1.44013221 ] ]

-16.3201

[ 0.003, 0, 0.003 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.010999

null

pbe

true

b64edcbe0a1b87bcd4fc1bf709d083f4_216_Dy1Y1Sn1

[ "Eu", "Ga", "Pt" ]

10

A2B2C

Eu2GaPt2

Eu2 Ga1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 4.96630481, -2.876152119, 0 ], [ 4.96630481, 2.876152119, 0 ], [ -1.7898735, 0, 7.716962757 ] ]

oqmd-9664096

[ [ 6.1729400000000005, -0.8085200000000002, 1.1433 ], [ 2.86473, -0.8085199999999999, 2.71518 ], [ 5.2780000000000005, 0.80852, 5.00178 ], [ 1.9697900000000004, 0.8085200000000001, 6.57366 ], [ 4.51884, 2.10419, 1.92924 ], [ 3.6239, -2.10419, 5.78772 ], [ 6.26588, 2.1133299999999995, 0.021409999999999995 ], [ 2.7718000000000003, 2.11333, 3.83707 ], [ 5.370940000000001, -2.1133299999999995, 3.87989 ], [ 1.8768600000000004, -2.11333, 7.695549999999999 ] ]

[{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]

[ "Eu", "Eu", "Eu", "Eu", "Ga", "Ga", "Pt", "Pt", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 4.51799056, 0, -0.13908514 ], [ 0, 3.03708095, 0 ], [ -0.13908514, 0, 4.07468393 ] ]

-48.9606

[ -0.001, -0.001, -0.001, -0.001, 0, 0, 0, 0.001, 0.001, 0 ]

[ [ 0.000997, -0.005365, 0.00583 ], [ -0.000997, -0.005365, -0.00583 ], [ 0.000997, 0.005365, 0.00583 ], [ -0.000997, 0.005365, -0.00583 ], [ 0, 0.009191, 0 ], [ 0, -0.009191, 0 ], [ 0.000742, 0.011064, -0.009979 ], [ -0.000742, 0.011064, 0.009979 ], [ 0.000742, -0.011064, -0.009979 ], [ -0.000742, -0.011064, 0.009979 ] ]

-0.031919

null

pbe

false

330ad4857923abc16debdb9ca481fa8b_15_Eu4Ga2Pt4

[ "Ga", "Ge", "Pm" ]

9

A4B3C2

Ga4Ge2Pm3

Ga4 Ge2 Pm3

3

[ 1, 1, 1 ]

3

[ [ 5.634989255, -2.11636321, 0 ], [ 5.634989255, 2.11636321, 0 ], [ -1.46589784, 0, 8.358107499 ] ]

oqmd-9591610

[ [ 7.90663, 4.0111660174883853e-16, 0.30438 ], [ -0.18653999999999993, 2.296673943686902e-17, 3.06959 ], [ 9.99062, 4.0133977627314254e-16, 5.28852 ], [ 1.89745, 7.135845530426964e-17, 8.05373 ], [ 6.65031, 4.646692335371536e-16, 2.46375 ], [ 3.15378, -1.0434851376620869e-17, 5.89436 ], [ 0, 0, 0 ], [ 3.2566799999999994, 2.490083967647771e-16, 2.78383 ], [ 6.5474, 4.455112652133623e-16, 5.57428 ] ]

[{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]

[ "Ga", "Ga", "Ga", "Ga", "Ge", "Ge", "Pm", "Pm", "Pm" ]

2024-11-01 00:00:00

[ 0.4444444444444444, 0.2222222222222222, 0.3333333333333333 ]

[ [ 4.0932003, 0, -0.46931029 ], [ 0, 2.80539412, 0 ], [ -0.46931029, 0, 4.25993266 ] ]

-42.0018

[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.008024, 0, 0.027814 ], [ 0.013281, 0, 0.01513 ], [ -0.013281, 0, -0.01513 ], [ -0.008024, 0, -0.027814 ], [ -0.014927, 0, -0.014774 ], [ 0.014927, 0, 0.014774 ], [ 0, 0, 0 ], [ -0.010375, 0, 0.014353 ], [ 0.010375, 0, -0.014353 ] ]

0.007113

null

pbe

true

f77f3827d52776ec34f212f712f54f25_12_Pm3Ga4Ge2

[ "Ge", "K", "Te" ]

14

A3B2C2

Ge2K2Te3

Ge2 K2 Te3

3

[ 1, 1, 1 ]

3

[ [ -4.956786687, 4.956786687, 4.956786687 ], [ 4.956786687, -4.956786687, 4.956786687 ], [ 4.956786687, 4.956786687, -4.956786687 ] ]

oqmd-5715527

[ [ -1.3974499999999996, 1.3974499999999996, 6.35424 ], [ 6.35424, -1.3974499999999996, 1.3974499999999996 ], [ 3.55934, 3.55934, 3.55934 ], [ 1.3974499999999996, 6.35424, -1.3974499999999996 ], [ 0.9252599999999996, -0.9252599999999996, 4.03153 ], [ 0.92526, 0.92526, 0.92526 ], [ -0.9252599999999996, 4.03153, 0.9252599999999996 ], [ 4.03153, 0.9252599999999996, -0.9252599999999996 ], [ 0.79438, -6.520826629040392e-17, 7.43518 ], [ -2.529966722927036e-16, 2.47839, 4.16241 ], [ 4.16241, -1.4695090072253598e-16, 2.4783899999999996 ], [ 2.47839, 4.16241, 4.032450038863707e-17 ], [ 3.276771813046405e-16, 7.435179999999999, 0.79438 ], [ 7.43518, 0.7943800000000002, -3.5781431410407775e-16 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Ge", "Ge", "Ge", "Ge", "K", "K", "K", "K", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]

[ [ 2.19713468, 0, 0 ], [ 0, 2.19713468, 0 ], [ 0, 0, 2.19713468 ] ]

-48.0979

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.01386, -0.01386, -0.01386 ], [ -0.01386, 0.01386, -0.01386 ], [ 0.01386, 0.01386, 0.01386 ], [ -0.01386, -0.01386, 0.01386 ], [ -0.007928, 0.007928, 0.007928 ], [ -0.007928, -0.007928, -0.007928 ], [ 0.007928, 0.007928, -0.007928 ], [ 0.007928, -0.007928, 0.007928 ], [ -0.004195, 0, 0 ], [ 0, 0, 0.004195 ], [ 0.004195, 0, 0 ], [ 0, 0.004195, 0 ], [ 0, 0, -0.004195 ], [ 0, -0.004195, 0 ] ]

null

pbe

false

7832bfa8e058798a1dd1f46c5b105f13_199_K4Ge4Te6

[ "O", "Pm", "Si" ]

14

A4B2C

O4PmSi2

O4 Pm1 Si2

3

[ 1, 1, 1 ]

3

[ [ 4.54462, -4.545437, 0 ], [ -4.54462, 0, -4.545437 ], [ 4.54462, 4.545437, 0 ] ]

oqmd-1967911

[ [ -0.9785300000000006, 0.977899999999998, -3.567529999999999 ], [ 3.566090000000004, -0.977899999999998, -0.9778999999999978 ], [ 0.9785300000000006, -0.977899999999998, -3.567529999999999 ], [ 1.293780000000004, 1.2948199999999983, -1.2948199999999983 ], [ 5.52315, 0.9779000000000024, -0.9778999999999978 ], [ 1.293780000000004, 3.2506199999999987, -3.2506199999999983 ], [ 3.2508400000000006, 3.2506199999999983, -1.2948199999999983 ], [ 3.2508400000000006, 1.2948199999999983, -3.2506199999999983 ], [ 0, 0, 0 ], [ 2.27231, -2.2727200000000005, -2.2727200000000005 ], [ -1.1361600000000045, -1.1363600000000005, -3.409080000000001 ], [ 5.680769999999995, -1.13636, -1.1363600000000005 ], [ 3.408459999999996, 1.13636, -1.1363600000000005 ], [ 1.1361599999999947, 1.13636, -3.409080000000001 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "O", "O", "O", "O", "O", "O", "O", "O", "Pm", "Pm", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.5714285714285714, 0.14285714285714285, 0.2857142857142857 ]

[ [ 4.0809, 0, 0 ], [ 0, 4.07326, 0 ], [ 0, 0, 4.07326 ] ]

-92.3625

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.0009, -0.000431, -0.000431 ], [ 0.0009, 0.000431, 0.000431 ], [ -0.0009, 0.000431, -0.000431 ], [ 0.0009, 0.000431, -0.000431 ], [ -0.0009, -0.000431, 0.000431 ], [ 0.0009, -0.000431, 0.000431 ], [ -0.0009, -0.000431, -0.000431 ], [ -0.0009, 0.000431, 0.000431 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.00628

null

pbe

true

feb1ccdd35bf8ef1412633667acce2cc_227_Pm2Si4O8

[ "Ce", "Ge", "In" ]

3

ABC

CeGeIn

Ce1 Ge1 In1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.614307618, 3.614307618 ], [ 3.614307618, 0, 3.614307618 ], [ 3.614307618, 3.614307618, 0 ] ]

oqmd-7383278

[ [ 0, 0, 0 ], [ 1.80715, 1.80715, 1.80715 ], [ 5.42146, 5.42146, 5.42146 ] ]

[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}]

[ "Ce", "Ge", "In" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.04055676, 0, 0 ], [ 0, 1.04055676, 0 ], [ 0, 0, 1.04055676 ] ]

-12.3912

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000585

null

pbe

false

242d91d35f698039d076fdc815055e97_216_Ce1In1Ge1

[ "N", "Nd", "W" ]

11

A6B3C2

N6Nd3W2

N6 Nd3 W2

3

[ 1, 1, 1 ]

3

[ [ -1.992047837, 1.992047837, 9.742026949 ], [ 1.992047837, -1.992047837, 9.742026949 ], [ 1.992047837, 1.992047837, -9.742026949 ] ]

oqmd-9433781

[ [ -4.4539971730672804e-17, 4.4539971730672804e-17, 5.89798 ], [ 5.686105085569092e-17, -5.686105085569092e-17, 13.586069999999998 ], [ 1.143654845072244e-16, 1.99205, 1.6956299999999995 ], [ 2.2538778696974003e-16, 1.99205, 8.046399999999998 ], [ 1.99205, 3.343182044708746e-18, 1.6956299999999995 ], [ 1.99205, 2.2538778696974003e-16, 8.0464 ], [ 0, 0, 0 ], [ -8.689017650357311e-18, 8.689017650357311e-18, 3.5437399999999997 ], [ -9.089507313295743e-17, 9.089507313295743e-17, 15.94031 ], [ -3.997723067567345e-17, 3.997723067567345e-17, 7.86476 ], [ 5.1856876077782945e-17, -5.1856876077782945e-17, 11.61929 ] ]

[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]

[ "N", "N", "N", "N", "N", "N", "Nd", "Nd", "Nd", "W", "W" ]

2024-11-01 00:00:00

[ 0.5454545454545454, 0.2727272727272727, 0.18181818181818185 ]

[ [ 26.79306428, 0, 0 ], [ 0, 26.79306428, 0 ], [ 0, 0, 28.58226298 ] ]

-101.714

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.047997 ], [ 0, 0, 0.047997 ], [ 0, 0, 0.01081 ], [ 0, 0, -0.01081 ], [ 0, 0, 0.01081 ], [ 0, 0, -0.01081 ], [ 0, 0, 0 ], [ 0, 0, 0.019071 ], [ 0, 0, -0.019071 ], [ 0, 0, 0.120165 ], [ 0, 0, -0.120165 ] ]

0.000467

null

pbe

true

eaaf925e6a521d76f51b7a5735dbf971_139_Nd3W2N6

[ "H", "N", "O", "Y" ]

54

A13B9C4D

H9NO13Y4

H9 N1 O13 Y4

4

[ 1, 1, 1 ]

3

[ [ 9.262126, 0, -0.004665 ], [ 0, 16.260342, 0 ], [ -0.69492, 0, 3.518419 ] ]

oqmd-3497097

[ [ 0.5526000000000002, 15.311640000000008, 0.09497 ], [ 1.2792399999999975, 10.051419999999997, 0.2158499999999999 ], [ 1.5028800000000035, 5.106290000000003, 0.3039899999999998 ], [ 4.642360000000004, 5.979169999999995, 0.9565499999999988 ], [ 4.604940000000004, 0.09600000000000004, 1.079040000000001 ], [ 5.311689999999995, 13.34986, 1.1222100000000017 ], [ 6.336789999999999, 2.368449999999996, 1.2834700000000008 ], [ 8.517990000000001, 0.30114999999999964, 1.3979399999999989 ], [ 8.468460000000002, 5.808850000000004, 1.6909900000000009 ], [ 0.09876, 13.939019999999996, 1.8227700000000016 ], [ 0.04920999999999992, 8.431330000000004, 2.1158200000000007 ], [ 2.230419999999998, 10.49861, 2.2302899999999983 ], [ 3.2554999999999974, 5.219689999999993, 2.391549999999999 ], [ 3.9622600000000014, 8.226169999999998, 2.4347199999999987 ], [ 3.924850000000002, 14.109350000000006, 2.5572000000000004 ], [ 7.064330000000003, 13.236459999999996, 3.209769999999998 ], [ 7.287969999999999, 1.921260000000006, 3.2979100000000003 ], [ 8.014600000000002, 7.181469999999999, 3.41878 ], [ 2.2299100000000034, 7.510739999999991, 0.639619999999999 ], [ 6.337300000000003, 15.640920000000005, 2.87414 ], [ 1.333550000000004, 6.856060000000007, 0.015320000000000004 ], [ 0.91256, 10.95919999999999, 0.1534099999999999 ], [ 1.492470000000002, 15.137520000000007, 0.30553999999999987 ], [ 2.468920000000004, 8.71114, 0.34549 ], [ 1.5945100000000032, 4.12567, 0.34853999999999985 ], [ 3.816870000000004, 0.5855500000000005, 0.7560999999999988 ], [ 4.769729999999998, 12.568099999999992, 0.8985000000000012 ], [ 5.601650000000005, 6.023909999999994, 1.1066199999999995 ], [ 5.834670000000003, 3.1932099999999983, 1.170379999999999 ], [ 6.396390000000002, 10.337910000000006, 1.2220200000000014 ], [ 2.9005900000000016, 6.940130000000003, 1.5552699999999988 ], [ 8.08142, 4.923540000000003, 1.6025400000000003 ], [ 8.624600000000003, 8.93942999999999, 1.64685 ], [ -0.05738999999999935, 0.8092500000000004, 1.8668999999999991 ], [ 0.48578999999999983, 13.053709999999992, 1.911209999999999 ], [ 5.666610000000004, 15.070289999999993, 1.958500000000001 ], [ 2.1708200000000013, 2.2077399999999985, 2.291730000000001 ], [ 2.73253, 11.323380000000007, 2.3433700000000006 ], [ 2.9655599999999973, 14.15407, 2.4071199999999995 ], [ 3.79747, 4.437930000000001, 2.615269999999999 ], [ 4.750340000000001, 8.715719999999996, 2.7576600000000004 ], [ 6.972700000000002, 12.255839999999992, 3.165219999999999 ], [ 6.098289999999999, 0.5809800000000004, 3.1682600000000014 ], [ 7.074740000000005, 7.007360000000002, 3.20822 ], [ 7.654649999999997, 2.8290199999999945, 3.360349999999999 ], [ 7.233649999999999, 14.986219999999996, 3.4984400000000018 ], [ 2.4064299999999967, 12.85498, 0.4597699999999999 ], [ 3.6067199999999953, 2.967969999999992, 0.7418299999999987 ], [ 6.51596, 8.13337, 1.26625 ], [ 8.416620000000004, 11.20244, 1.6278499999999991 ], [ 0.15057999999999971, 3.0722600000000053, 1.8858900000000007 ], [ 2.0512499999999956, 0.0032099999999999924, 2.247499999999999 ], [ 4.96049, 11.09814, 2.77192 ], [ 6.1607699999999985, 4.724800000000002, 3.05399 ] ]

[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.037037037037037035, 0.48148148148148145, 0.14814814814814814 ]

[ [ 45.91729, 0, -2.61029 ], [ 0, 45.1959, 0 ], [ -2.61029, 0, 51.5516 ] ]

-361.362

[ 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, 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 ]

[ [ 0.031538, -0.004741, -0.02039 ], [ -0.001957, 0.02534, 0.016167 ], [ 0.009686, -0.024863, -0.000339 ], [ 0.032374, 0.004213, -0.006548 ], [ -0.035806, 0.017207, -0.014404 ], [ -0.01399, -0.038431, -0.009029 ], [ -0.027601, 0.02711, -0.010297 ], [ 0.059772, 0.027252, -0.056862 ], [ -0.022792, -0.025322, -0.003664 ], [ 0.022792, -0.025322, 0.003664 ], [ -0.059772, 0.027252, 0.056862 ], [ 0.027601, 0.02711, 0.010297 ], [ 0.01399, -0.038431, 0.009029 ], [ 0.035806, 0.017207, 0.014404 ], [ -0.032374, 0.004213, 0.006548 ], [ -0.009686, -0.024863, 0.000339 ], [ 0.001957, 0.02534, -0.016167 ], [ -0.031538, -0.004741, 0.02039 ], [ 0.006195, 0.021136, -0.011516 ], [ -0.006195, 0.021136, 0.011516 ], [ 0.072699, 0.057695, 0.036164 ], [ 0.022402, -0.062327, -0.005368 ], [ -0.056735, -0.013329, -0.001181 ], [ -0.02317, -0.109361, 0.057107 ], [ -0.02645, 0.07294, -0.000837 ], [ 0.028058, -0.012108, 0.023655 ], [ 0.054293, 0.028147, 0.026483 ], [ -0.080895, 0.033211, -0.006742 ], [ 0.013593, -0.062586, -0.004864 ], [ -0.012612, 0.005069, 0.004716 ], [ -0.060499, 0.059189, -0.069397 ], [ 0.048721, 0.04652, 0.012712 ], [ 0.007398, -0.005574, 0.051088 ], [ -0.007398, -0.005574, -0.051088 ], [ -0.048721, 0.04652, -0.012712 ], [ 0.060499, 0.059189, 0.069397 ], [ 0.012612, 0.005069, -0.004716 ], [ -0.013593, -0.062586, 0.004864 ], [ 0.080895, 0.033211, 0.006742 ], [ -0.054293, 0.028147, -0.026483 ], [ -0.028058, -0.012108, -0.023655 ], [ 0.02645, 0.07294, 0.000837 ], [ 0.02317, -0.109361, -0.057107 ], [ 0.056735, -0.013329, 0.001181 ], [ -0.022402, -0.062327, 0.005368 ], [ -0.072699, 0.057695, -0.036164 ], [ -0.009816, 0.021262, -0.007958 ], [ -0.004937, -0.001087, -0.006764 ], [ 0.063131, -0.031711, 0.022637 ], [ 0.025915, -0.054852, 0.003796 ], [ -0.025915, -0.054852, -0.003796 ], [ -0.063131, -0.031711, -0.022637 ], [ 0.004937, -0.001087, 0.006764 ], [ 0.009816, 0.021262, 0.007958 ] ]

0.000066

null

pbe

false

fd3d30df37c8f138e61c4f39d4b98bd2_4_Y8H18N2O26

[ "Mn", "O", "Sc", "Tl" ]

12

A3BCD

MnO3ScTl

Mn1 O3 Sc1 Tl1

4

[ 1, 1, 1 ]

3

[ [ 3.194079, 0, 0 ], [ 0, 7.693477, 0 ], [ 1.597039, 0, 7.792237 ] ]

oqmd-4716347

[ [ 1.5970499999999996, 5.770110000000001, 2.305969999999997 ], [ 3.1940899999999988, 1.9233699999999976, 5.486270000000004 ], [ 3.1940899999999997, 4.487089999999998, 1.8206199999999968 ], [ 3.1940899999999997, 7.053129999999998, 1.8206199999999968 ], [ 3.1940899999999983, 1.9233699999999976, 3.530249999999999 ], [ 1.5970500000000003, 5.770110000000001, 4.261990000000002 ], [ 1.5970500000000007, 0.6403500000000003, 5.971619999999996 ], [ 1.5970500000000007, 3.2063800000000016, 5.971619999999996 ], [ 0, 0, 0 ], [ 0, 3.846740000000003, 0 ], [ 1.597050000000002, 1.9233699999999976, 2.085900000000001 ], [ 3.19409, 5.770110000000001, 5.70634 ] ]

[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]

[ "Mn", "Mn", "O", "O", "O", "O", "O", "O", "Sc", "Sc", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 35.02222, 0, 0 ], [ 0, 37.78521, 0 ], [ 0, 0, 40.59701 ] ]

-77.7196

[ 4.319, 4.32, -0.036, -0.038, 0.007, 0.007, -0.038, -0.036, 0.032, 0.043, 0.028, 0.028 ]

[ [ 0, 0, -0.040027 ], [ 0, 0, 0.040027 ], [ 0, -0.002363, 0.023926 ], [ 0, 0.002363, 0.023926 ], [ 0, 0, -0.007571 ], [ 0, 0, 0.007571 ], [ 0, -0.002363, -0.023926 ], [ 0, 0.002363, -0.023926 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.018725 ], [ 0, 0, -0.018725 ] ]

9.07432

null

pbe

false

4231cef404cc7f78aadf5b72ccfe56b8_63_Sc2Mn2Tl2O6

[ "Nd", "O", "P", "Tb" ]

8

ABCD

NdOPTb

Nd1 O1 P1 Tb1

4

[ 1, 1, 1 ]

3

[ [ 4.323772812, 0, 0 ], [ 0, 4.323772812, 0 ], [ 0, 0, 8.910470705 ] ]

oqmd-5124331

[ [ 0, 0, 4.45524 ], [ 2.1618899999999988, 2.1618899999999988, 4.45524 ], [ 0, 0, 0 ], [ 2.1618899999999988, 2.1618899999999988, 0 ], [ 2.1618899999999988, 0, 2.5893800000000016 ], [ 0, 2.1618899999999988, 6.321090000000001 ], [ 0, 2.1618899999999988, 0.8786499999999998 ], [ 2.1618899999999988, 0, 8.03182 ] ]

[{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]

[ "Nd", "Nd", "O", "O", "P", "P", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 13.38760175, 0, 0 ], [ 0, 13.38760175, 0 ], [ 0, 0, 8.65412148 ] ]

-53.971

[ 0.005, 0.005, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.027199 ], [ 0, 0, 0.027199 ], [ 0, 0, 0.075211 ], [ 0, 0, -0.075211 ] ]

0.022725

null

pbe

true

4beed9df8bf585adf2739d7349dcc360_129_Tb2Nd2P2O2

[ "Au", "La", "Pr" ]

8

A2BC

Au2LaPr

Au2 La1 Pr1

3

[ 1, 1, 1 ]

3

[ [ 4.844735935, 0, 0 ], [ 0, 7.529449468, 0 ], [ 0, 0, 5.941838021 ] ]

oqmd-6857465

[ [ 0, 1.59292, 0.88617 ], [ 0, 5.31106, 2.08581 ], [ 2.42237, 5.93653, 3.857089999999999 ], [ 2.42237, 2.2183899999999994, 5.05673 ], [ 2.42237, 7.029429999999999, 0.8423600000000001 ], [ 0, 0.50002, 3.81328 ], [ 2.42237, 3.2751399999999995, 2.1275 ], [ 0, 4.25431, 5.09842 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]

[ "Au", "Au", "Au", "Au", "La", "La", "Pr", "Pr" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 14.12111374, 0, 0 ], [ 0, 12.87937874, 0 ], [ 0, 0, 8.53614973 ] ]

-38.9781

[ 0, 0, 0, 0, 0, 0, -0.001, 0 ]

[ [ 0, 0.03474, -0.002069 ], [ 0, 0.016349, 0.00304 ], [ 0, -0.03474, -0.002069 ], [ 0, -0.016349, 0.00304 ], [ 0, 0.026268, 0.019246 ], [ 0, -0.026268, 0.019246 ], [ 0, 0.020172, -0.020216 ], [ 0, -0.020172, -0.020216 ] ]

-0.021413

null

pbe

true

a8973fbbe7946c77c6ddc5da0662bd50_31_La2Pr2Au4

[ "Ca", "Ga", "Ru" ]

12

A3B2C

CaGa3Ru2

Ca1 Ga3 Ru2

3

[ 1, 1, 1 ]

3

[ [ 4.822286659, -3.943981378, 0 ], [ 4.822286659, 3.943981378, 0 ], [ 0, 0, 5.802517106 ] ]

oqmd-5987616

[ [ 4.82229, -2.7645499999999994, 1.45063 ], [ 4.82229, 2.7645499999999994, 4.35189 ], [ 4.822290000000001, 0.24486000000000008, 1.45063 ], [ 2.96813, 2.14636, 1.45063 ], [ 6.67645, 2.1463599999999996, 1.45063 ], [ 2.96813, -2.14636, 4.35189 ], [ 6.67645, -2.1463599999999996, 4.35189 ], [ 4.82229, -0.2448600000000001, 4.35189 ], [ 2.78579, 1.0842708288736798e-16, 0 ], [ 6.85879, 9.970081197791122e-17, 0 ], [ 2.78579, 1.0842708288736798e-16, 2.90126 ], [ 6.85879, 9.970081197791122e-17, 2.90126 ] ]

[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]

[ "Ca", "Ca", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ru", "Ru", "Ru", "Ru" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

[ [ 7.63419577, 0, 0 ], [ 0, 7.85554543, 0 ], [ 0, 0, 11.56181641 ] ]

-63.6322

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.097892, 0 ], [ 0, 0.097892, 0 ], [ 0, -0.03675, 0 ], [ 0.013722, 0.002501, 0 ], [ -0.013722, 0.002501, 0 ], [ 0.013722, -0.002501, 0 ], [ -0.013722, -0.002501, 0 ], [ 0, 0.03675, 0 ], [ 0.01142, 0, 0 ], [ -0.01142, 0, 0 ], [ 0.01142, 0, 0 ], [ -0.01142, 0, 0 ] ]

-0.002955

null

pbe

false

1f4a19dee89828b7145f921988b5bbda_63_Ca2Ga6Ru4

[ "As", "Hf", "Si", "V" ]

6

A2B2CD

AsHf2Si2V

As1 Hf2 Si2 V1

4

[ 1, 1, 1 ]

3

[ [ 3.416189638, 0, 0 ], [ 0, 3.416189638, 0 ], [ 0, 0, 8.855170966 ] ]

oqmd-6519393

[ [ 0, 0, 3.80114 ], [ 1.7080900000000003, 1.7080900000000003, 2.20978 ], [ 0, 0, 6.6633 ], [ 1.7080900000000003, 0, 0.03343 ], [ 0, 1.7080900000000003, 0.03343 ], [ 1.7080900000000003, 1.7080900000000003, 4.96927 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "As", "Hf", "Hf", "Si", "Si", "V" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.3333333333333333, 0.16666666666666666 ]

[ [ 3.98442901, 0, 0 ], [ 0, 3.98442901, 0 ], [ 0, 0, 4.44095806 ] ]

-46.5322

[ -0.038, -0.01, 0.008, 0.003, 0.003, 0.928 ]

[ [ 0, 0, -0.043319 ], [ 0, 0, -0.027012 ], [ 0, 0, -0.004485 ], [ 0, 0, 0.01937 ], [ 0, 0, 0.01937 ], [ 0, 0, 0.036076 ] ]

0.908794

null

pbe

false

ab66429b36cb16b2b91577d245a0b084_99_Hf2V1Si2As1

[ "B", "N", "O", "Si" ]

8

ABCD

BNOSi

B1 N1 O1 Si1

4

[ 1, 1, 1 ]

3

[ [ 3.117481617, 0, 0 ], [ 0, 3.117481617, 0 ], [ 0, 0, 8.51715233 ] ]

oqmd-7070026

[ [ 0, 0, 4.25858 ], [ 1.55874, 1.55874, 4.25858 ], [ 1.55874, 0, 3.722189999999999 ], [ 0, 1.55874, 4.79496 ], [ 0, 0, 0 ], [ 1.55874, 1.55874, 0 ], [ 0, 1.55874, 1.05531 ], [ 1.55874, 0, 7.46184 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "B", "B", "N", "N", "O", "O", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 36.0479643, 0, 0 ], [ 0, 36.0479643, 0 ], [ 0, 0, 47.20155643 ] ]

-53.338

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.040556 ], [ 0, 0, -0.040556 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.027824 ], [ 0, 0, 0.027824 ] ]

null

pbe

false

993e02acdda18726814d8a3b8408d28f_129_Si2B2N2O2

[ "Ag", "Dy", "O", "Sn" ]

20

A12B4C3D

Ag3DyO12Sn4

Ag3 Dy1 O12 Sn4

4

[ 1, 1, 1 ]

3

[ [ -3.941224077, 3.941224077, 3.941224077 ], [ 3.941224077, -3.941224077, 3.941224077 ], [ 3.941224077, 3.941224077, -3.941224077 ] ]

oqmd-8982764

[ [ -4.17670511648664e-17, 4.17670511648664e-17, 3.94122 ], [ -4.17670511648664e-17, 3.94122, 4.17670511648664e-17 ], [ 3.94122, -4.17670511648664e-17, 4.17670511648664e-17 ], [ 0, 0, 0 ], [ 2.53042, -1.7186199999999998, 3.94122 ], [ 6.365010495064801e-18, 1.4108, 2.2226 ], [ 6.365010495064801e-18, 1.4108, 5.65984 ], [ -1.7186200000000005, 3.94122, 2.5304200000000003 ], [ 2.2226, -3.7993517721214554e-17, 1.4108 ], [ 1.4108, 2.2226, 3.1628507226149747e-17 ], [ 2.530420000000001, 1.71862, 3.941219999999999 ], [ 1.71862, 3.94122, 2.530420000000001 ], [ 5.65984, -3.9015146307698743e-17, 1.4107999999999996 ], [ 3.94122, 2.5304200000000003, -1.71862 ], [ 3.94122, 2.530420000000001, 1.7186199999999996 ], [ 1.4108, 5.65984, 3.2650135812633936e-17 ], [ -1.97061, 1.97061, 1.97061 ], [ 1.97061, -1.97061, 1.97061 ], [ 1.97061, 1.97061, -1.97061 ], [ 1.97061, 1.97061, 1.97061 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Ag", "Ag", "Ag", "Dy", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Sn", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.15, 0.05, 0.6, 0.2 ]

[ [ 64.96572149, 0, 0 ], [ 0, 64.96572149, 0 ], [ 0, 0, 64.96572149 ] ]

-115.624

[ 0.263, 0.321, 0.31, 0, 0.087, 0.077, 0.073, 0.08, 0.086, 0.084, 0.084, 0.086, 0.08, 0.073, 0.077, 0.087, -0.002, -0.001, 0, -0.002 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.030111, -0.058176, 0 ], [ 0, -0.030111, -0.058176 ], [ 0, -0.030111, 0.058176 ], [ -0.058176, 0, 0.030111 ], [ -0.058176, 0, -0.030111 ], [ -0.030111, -0.058176, 0 ], [ 0.030111, 0.058176, 0 ], [ 0.058176, 0, 0.030111 ], [ 0.058176, 0, -0.030111 ], [ 0, 0.030111, -0.058176 ], [ 0, 0.030111, 0.058176 ], [ -0.030111, 0.058176, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.00001

null

pbe

true

f86243f57f4fec9cb89cec56bee16a77_204_Dy1Ag3Sn4O12

[ "Cd", "K", "Pr", "Se" ]

12

A3BCD

CdKPrSe3

Cd1 K1 Pr1 Se3

4

[ 1, 1, 1 ]

3

[ [ 9.149794244, -2.181730822, 0 ], [ 9.149794244, 2.181730822, 0 ], [ -2.364112796, 0, 9.034256737 ] ]

oqmd-5473692

[ [ 8.306179999999992, -1.9269326488536785e-17, 2.536499999999996 ], [ 7.629289999999997, 1.0827311310608387e-16, 6.497759999999998 ], [ 2.3618999999999963, -7.264388850505827e-18, 0.6395 ], [ 13.57357999999999, -5.048263224476357e-17, 8.394750000000002 ], [ 14.167749999999993, -4.933192586648221e-17, 3.655609999999998 ], [ 1.7677300000000036, 2.487015134401432e-17, 5.378649999999996 ], [ 9.149790000000008, -2.3321193131567005e-17, 0 ], [ 5.645139999999997, 3.054754806403086e-17, 1.7707799999999967 ], [ 11.23543, -1.0096916710665999e-16, 3.32718 ], [ -1.182056824936066, 0, 4.517130000000002 ], [ 4.700050000000003, -5.2748041563288166e-17, 5.707070000000003 ], [ 10.290329999999992, 4.8368151410093427e-17, 7.263479999999997 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Cd", "Cd", "K", "K", "Pr", "Pr", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 1.81005946, 0, -0.0690587 ], [ 0, 3.57467217, 0 ], [ -0.0690587, 0, 2.37393427 ] ]

-49.6372

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.030675, 0, -0.011081 ], [ -0.030675, 0, 0.011081 ], [ 0.000393, 0, -0.011097 ], [ -0.000393, 0, 0.011097 ], [ 0.006831, 0, -0.002097 ], [ -0.006831, 0, 0.002097 ], [ 0, 0, 0 ], [ 0.01286, 0, 0.022268 ], [ 0.009359, 0, -0.035225 ], [ 0, 0, 0 ], [ -0.009359, 0, 0.035225 ], [ -0.01286, 0, -0.022268 ] ]

0.00623

null

pbe

true

9748965903cbb8aaaa53d7706d041fdc_12_K2Pr2Cd2Se6

[ "Mn", "Pd", "Pt" ]

4

A2BC

MnPd2Pt

Mn1 Pd2 Pt1

3

[ 1, 1, 1 ]

3

[ [ 3.917410618, 0, 0 ], [ 0, 3.917410618, 0 ], [ 0, 0, 3.931899815 ] ]

oqmd-5318615

[ [ 1.9587099999999984, 1.9587099999999984, 0 ], [ 1.9587099999999984, 0, 1.9659499999999992 ], [ 0, 1.9587099999999984, 1.9659499999999992 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]

[ "Mn", "Pd", "Pd", "Pt" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 8.44392349, 0, 0 ], [ 0, 8.44392349, 0 ], [ 0, 0, 3.7441668 ] ]

-26.5454

[ 3.851, 0.206, 0.11, 0.147 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

4.40918

null

pbe

false

df69b5274a5073f7caba1c6f63e30aa5_123_Mn1Pd2Pt1

[ "O", "Pr", "U" ]

6

A4BC

O4PrU

O4 Pr1 U1

3

[ 1, 1, 1 ]

3

[ [ 1.950113418, 1.125898507, 6.281326767 ], [ -1.950113418, 1.125898507, 6.281326767 ], [ 0, -2.251797014, 6.281326767 ] ]

oqmd-9172388

[ [ -9.439477278494575e-17, -1.2389790163217964e-17, 2.1844300000000003 ], [ -1.6209021828306983e-16, -9.228344143397806e-17, 6.90942 ], [ -2.3829364202400338e-17, 3.6155513452242176e-17, 11.93456 ], [ -2.858138390099268e-16, -2.1027159151229142e-16, 16.65955 ], [ -9.434442204164136e-17, -7.658634416025919e-17, 9.42199 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]

[ "O", "O", "O", "O", "Pr", "U" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 46.18481008, 0, 0 ], [ 0, 46.18481008, 0 ], [ 0, 0, 45.98612751 ] ]

-52.9808

[ -0.032, -0.111, -0.111, -0.032, -0.001, 1.297 ]

[ [ 0, 0, 0.025153 ], [ 0, 0, 0.007762 ], [ 0, 0, -0.007762 ], [ 0, 0, -0.025153 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

1.00004

null

pbe

false

df656708df953c0932846871c2eed61f_166_Pr1U1O4

[ "As", "Cu", "Fe", "Ti" ]

8

A4B2CD

As2Cu4FeTi

As2 Cu4 Fe1 Ti1

4

[ 1, 1, 1 ]

3

[ [ 3.874474, 0, 0 ], [ 0, 3.874474, 0 ], [ 0, 0, 6.915121 ] ]

oqmd-2382585

[ [ 0, 0, 0 ], [ 1.9372399999999992, 1.9372399999999992, 3.4575599999999977 ], [ 1.9372399999999992, 0, 1.8216399999999973 ], [ 0, 1.9372399999999992, 1.8216399999999973 ], [ 1.9372399999999992, 0, 5.093479999999998 ], [ 0, 1.9372399999999992, 5.093479999999998 ], [ 0, 0, 3.4575599999999977 ], [ 1.9372399999999992, 1.9372399999999992, 0 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "As", "As", "Cu", "Cu", "Cu", "Cu", "Fe", "Ti" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.125, 0.125 ]

[ [ 57.20207, 0, 0 ], [ 0, 57.20207, 0 ], [ 0, 0, 187.60273 ] ]

-39.2308

[ -0.004, 0.04, 0.043, 0.015, 0.043, 0.015, 2.635, 0.336 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.0265 ], [ 0, 0, 0.0265 ], [ 0, 0, -0.0265 ], [ 0, 0, -0.0265 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.19032

null

pbe

false

ab19ec12e7cca91714d550427be6c957_123_Ti1Fe1Cu4As2

[ "Ho", "N", "Te" ]

9

A4B3C2

Ho4N2Te3

Ho4 N2 Te3

3

[ 1, 1, 1 ]

3

[ [ 6.971729103, -2.026761809, 0 ], [ 6.971729103, 2.026761809, 0 ], [ -6.722338589, 0, 8.226662993 ] ]

oqmd-9191019

[ [ 8.82806, -1.0294105495142261e-16, 1.3455900000000005 ], [ -0.7145800000000002, -2.472262744884933e-17, 3.05857 ], [ 7.9357, 9.407575956034741e-17, 5.1681 ], [ -1.60694, -7.518234516050888e-17, 6.881070000000001 ], [ 7.473529999999999, -3.5971030262771424e-17, 3.0125099999999994 ], [ -0.25240999999999997, -1.4660910632902315e-16, 5.214150000000001 ], [ 0, 0, 0 ], [ 3.98315, -1.4059455968024406e-17, 1.95998 ], [ 3.237969999999999, -5.452722050801245e-17, 6.266680000000001 ] ]

[{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Ho", "Ho", "Ho", "Ho", "N", "N", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.4444444444444444, 0.2222222222222222, 0.3333333333333333 ]

[ [ 6.27764605, 0, 1.08627164 ], [ 0, 7.21221078, 0 ], [ 1.08627164, 0, 6.76692087 ] ]

-58.1027

[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.021218, 0, -0.011283 ], [ -0.02644, 0, -0.010265 ], [ 0.02644, 0, 0.010265 ], [ 0.021218, 0, 0.011283 ], [ 0.000505, 0, -0.020455 ], [ -0.000505, 0, 0.020455 ], [ 0, 0, 0 ], [ -0.01039, 0, 0.000014 ], [ 0.01039, 0, -0.000014 ] ]

-0.000681

null

pbe

true

eb2711c4b0702d2af7013238c5668359_12_Ho4Te3N2

[ "K", "Ru", "Se" ]

9

A4B3C2

K2Ru3Se4

K2 Ru3 Se4

3

[ 1, 1, 1 ]

3

[ [ 0, 5.208493887, 7.089345073 ], [ 3.007527274, 0, 7.089345073 ], [ 3.007527274, 5.208493887, 0 ] ]

oqmd-5867076

[ [ 3.00753, 5.20849, 9.03931 ], [ 3.00753, 5.20849, 5.13938 ], [ 0, 0, 0 ], [ 1.503761981142134, 2.6042534309802545, 7.08935 ], [ 1.50376270095348, 2.604245322436537, 0 ], [ 3.00753, 1.72971, 8.81797 ], [ 3.00753, 1.72971, 5.360720000000001 ], [ 3.0075300000000005, 8.68727, 8.81797 ], [ 3.00753, 8.68727, 5.360720000000001 ] ]

[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "K", "K", "Ru", "Ru", "Ru", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.3333333333333333, 0.4444444444444444 ]

[ [ 2.57763544, 0, 0 ], [ 0, 2.47301232, 0 ], [ 0, 0, 3.57566136 ] ]

-47.5395

[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.014991 ], [ 0, 0, -0.014991 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.003668, 0.019644 ], [ 0, -0.003668, -0.019644 ], [ 0, 0.003668, 0.019644 ], [ 0, 0.003668, -0.019644 ] ]

0.003656

null

pbe

false

766152af316a552bba44180456c20baf_69_K2Ru3Se4

[ "As", "Hg", "Nd" ]

3

ABC

AsHgNd

As1 Hg1 Nd1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.557987, 3.557987 ], [ 3.557987, 0, 3.557987 ], [ 3.557987, 3.557987, 0 ] ]

oqmd-4279141

[ [ 1.7789899999999974, 1.7789899999999974, 1.7789899999999974 ], [ 5.3369800000000005, 5.3369800000000005, 5.3369800000000005 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}]

[ "As", "Hg", "Nd" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.07204, 0, 0 ], [ 0, 5.07204, 0 ], [ 0, 0, 5.07204 ] ]

-11.485

[ -0.001, 0, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000305

null

pbe

true

9974a89d368f0335a1306f9207f7bda6_216_Nd1Hg1As1

[ "Cd", "Pb", "Tl" ]

3

ABC

CdPbTl

Cd1 Pb1 Tl1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.615312687, 3.615312687 ], [ 3.615312687, 0, 3.615312687 ], [ 3.615312687, 3.615312687, 0 ] ]

oqmd-4866083

[ [ 0, 0, 0 ], [ 1.8076599999999992, 1.8076599999999992, 1.8076599999999992 ], [ 5.422970000000001, 5.422970000000001, 5.422970000000001 ] ]

[{"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": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]

[ "Cd", "Pb", "Tl" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.85802166, 0, 0 ], [ 0, 4.85802166, 0 ], [ 0, 0, 4.85802166 ] ]

-6.65279

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

cc2f43d40fea715e75586ddcd6b491d5_216_Tl1Cd1Pb1

[ "Fe", "P", "Rh" ]

8

A2BC

FeP2Rh

Fe1 P2 Rh1

3

[ 1, 1, 1 ]

3

[ [ -2.556008259, 2.556008259, 5.066355609 ], [ 2.556008259, -2.556008259, 5.066355609 ], [ 2.556008259, 2.556008259, -5.066355609 ] ]

oqmd-8690665

[ [ 0, 0, 0 ], [ -2.755263825905429e-16, 2.55601, 2.53318 ], [ 1.3959500000000002, -1.2780000000000002, 6.332939999999999 ], [ 1.2780000000000002, 1.16006, -1.26659 ], [ 1.2780000000000002, 1.3959500000000002, 3.799770000000001 ], [ 1.16006, 3.8340100000000006, 1.26659 ], [ -9.316353526523891e-17, 9.316353526523891e-17, 5.06636 ], [ 2.55601, -5.348177766551161e-17, 2.53318 ] ]

[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]

[ "Fe", "Fe", "P", "P", "P", "P", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 6.33836416, 0, 0 ], [ 0, 6.33836416, 0 ], [ 0, 0, 9.10331538 ] ]

-54.9145

[ 0.019, 0.019, -0.001, -0.001, -0.001, -0.001, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.019776, 0, 0 ], [ 0, 0.019776, 0 ], [ 0, -0.019776, 0 ], [ 0.019776, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.038835

null

pbe

false

c92c6a24033980803441b073ff30bdc4_122_Fe2P4Rh2

[ "Cd", "Fe", "Sr", "Te" ]

12

A3BCD

CdFeSrTe3

Cd1 Fe1 Sr1 Te3

4

[ 1, 1, 1 ]

3

[ [ 4.383195, 0, 0 ], [ 2.191598, 7.102092, 0 ], [ 0, 0, 11.458767 ] ]

oqmd-4669595

[ [ 0, 0, 0 ], [ 0, 0, 5.729389999999995 ], [ 4.383180000000001, 6.542290000000001, 2.8646899999999955 ], [ 2.191590000000001, 0.5597999999999997, 8.594080000000003 ], [ 2.1915899999999993, 3.534270000000003, 2.8646899999999955 ], [ 4.38318, 3.567820000000003, 8.594080000000003 ], [ 4.38318, 5.069210000000002, 0.7012099999999999 ], [ 4.383180000000002, 1.00027, 2.8646899999999955 ], [ 4.38318, 5.069210000000002, 5.028179999999997 ], [ 2.1915899999999975, 2.032879999999998, 6.430590000000001 ], [ 2.1915899999999997, 6.101819999999999, 8.594080000000003 ], [ 2.1915899999999975, 2.032879999999998, 10.757579999999995 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Cd", "Cd", "Fe", "Fe", "Sr", "Sr", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 6.32037, 0, 0 ], [ 0, 6.88934, 0 ], [ 0, 0, 7.39244 ] ]

-47.0157

[ 0.017, 0.016, 3.15, 3.151, 0.017, 0.017, 0.102, 0.103, 0.102, 0.102, 0.103, 0.102 ]

[ [ -0.000016, 0, 0 ], [ -0.000016, 0, 0 ], [ 0.000008, 0.036827, 0 ], [ 0.000008, -0.036827, 0 ], [ -0.000001, 0.025851, 0 ], [ -0.000001, -0.025851, 0 ], [ 0.000007, 0.004059, -0.005282 ], [ -0.000005, 0.073368, 0 ], [ 0.000007, 0.004059, 0.005282 ], [ 0.000007, -0.004059, -0.005282 ], [ -0.000005, -0.073368, 0 ], [ 0.000007, -0.004059, 0.005282 ] ]

7.99026

null

pbe

true

3d5e71bdf65d63d7828dc938845b9fa7_63_Sr2Cd2Fe2Te6

[ "Hf", "Mo", "N", "O" ]

8

ABCD

HfMoNO

Hf1 Mo1 N1 O1

4

[ 1, 1, 1 ]

3

[ [ -1.58664, -2.74814, 0 ], [ 0, 0, 5.794681 ], [ -4.919821, 2.84046, 0 ] ]

oqmd-3689940

[ [ -1.3956900000000032, -1.0262999999999998, 5.640140000000001 ], [ -5.110779999999997, 1.11861, 2.7428099999999977 ], [ -1.5993982560574682, 0.9234130205958706, 3.2545099999999985 ], [ -3.3204294939418486, 1.9170508765180816, 0.35718000000000016 ], [ -1.770787362588358, 1.022364568129151, 5.1664400000000015 ], [ -3.1490285572834154, 1.8180924988574283, 2.2690999999999972 ], [ -1.8439299999999976, -0.7675000000000004, 1.8974400000000016 ], [ -4.6625299999999985, 0.8598199999999975, 4.794769999999999 ] ]

[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Hf", "Hf", "Mo", "Mo", "N", "N", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 38.30512, -5.99714, 0 ], [ -5.99714, 31.38021, 0 ], [ 0, 0, 73.97298 ] ]

-78.0113

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.004282, 0.002472, -0.024637 ], [ 0.004282, -0.002472, -0.024637 ], [ -0.003147, 0.001817, -0.018118 ], [ 0.003147, -0.001817, -0.018118 ], [ -0.00304, 0.001755, 0.026312 ], [ 0.00304, -0.001755, 0.026312 ], [ -0.003579, 0.002067, 0.016443 ], [ 0.003579, -0.002067, 0.016443 ] ]

0.44463

null

pbe

false

dec6d563058a4a83f11790421a50205a_26_Hf2Mo2N2O2

[ "Lu", "Mn", "S", "Tl" ]

24

A3BCD

LuMnS3Tl

Lu1 Mn1 S3 Tl1

4

[ 1, 1, 1 ]

3

[ [ 10.500247056, 0, 0 ], [ 0, 3.946321812, 0 ], [ 0, 0, 14.119602989 ] ]

oqmd-5473124

[ [ 0.13143000000000007, 2.9597399999999996, 3.452589999999994 ], [ 5.381550000000004, 2.9597399999999996, 3.607209999999996 ], [ 5.118700000000002, 0.9865799999999986, 10.512389999999998 ], [ 10.368819999999994, 0.9865799999999986, 10.66701 ], [ 2.754409999999999, 0.9865799999999986, 2.877929999999994 ], [ 8.004530000000003, 0.9865799999999986, 4.1818699999999955 ], [ 2.495720000000002, 2.9597399999999996, 9.937729999999997 ], [ 7.745839999999995, 2.9597399999999996, 11.24167 ], [ 0.7251599999999996, 0.9865799999999986, 1.7300900000000012 ], [ 4.838000000000003, 0.9865799999999986, 1.8264700000000016 ], [ 7.991309999999997, 2.9597399999999996, 2.7529100000000044 ], [ 2.7411799999999946, 2.9597399999999996, 4.306889999999999 ], [ 10.088119999999996, 0.9865799999999986, 5.233330000000002 ], [ 5.975280000000003, 0.9865799999999986, 5.329710000000003 ], [ 4.524970000000002, 2.9597399999999996, 8.789890000000005 ], [ 0.4121300000000005, 2.9597399999999996, 8.886270000000007 ], [ 7.759060000000003, 0.9865799999999986, 9.812709999999994 ], [ 2.5089399999999986, 0.9865799999999986, 11.366690000000002 ], [ 5.662250000000003, 2.9597399999999996, 12.293130000000009 ], [ 9.775089999999995, 2.9597399999999996, 12.389510000000008 ], [ 7.657110000000005, 0.9865799999999986, 0.11213000000000004 ], [ 2.406980000000004, 0.9865799999999986, 6.947670000000005 ], [ 8.093260000000003, 2.9597399999999996, 7.171930000000002 ], [ 2.84314, 2.9597399999999996, 14.007469999999994 ] ]

[{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]

[ "Lu", "Lu", "Lu", "Lu", "Mn", "Mn", "Mn", "Mn", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Tl", "Tl", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 3.65496292, 0, 0 ], [ 0, 4.89052742, 0 ], [ 0, 0, 5.55840671 ] ]

-140.869

[ 0.076, 0.076, 0.076, 0.076, 4.055, 4.055, 4.055, 4.055, 0.065, 0.064, 0.081, 0.081, 0.064, 0.065, 0.065, 0.064, 0.081, 0.081, 0.064, 0.065, 0.018, 0.019, 0.019, 0.018 ]

[ [ -0.004613, 0, 0.014408 ], [ -0.004613, 0, -0.014408 ], [ 0.004613, 0, 0.014408 ], [ 0.004613, 0, -0.014408 ], [ -0.005609, 0, 0.003499 ], [ -0.005609, 0, -0.003499 ], [ 0.005609, 0, 0.003499 ], [ 0.005609, 0, -0.003499 ], [ 0.00928, 0, 0.03651 ], [ -0.017644, 0, 0.012819 ], [ -0.003625, 0, -0.002279 ], [ -0.003625, 0, 0.002279 ], [ -0.017644, 0, -0.012819 ], [ 0.00928, 0, -0.03651 ], [ -0.00928, 0, 0.03651 ], [ 0.017644, 0, 0.012819 ], [ 0.003625, 0, -0.002279 ], [ 0.003625, 0, 0.002279 ], [ 0.017644, 0, -0.012819 ], [ -0.00928, 0, -0.03651 ], [ 0.031616, 0, 0.010226 ], [ 0.031616, 0, -0.010226 ], [ -0.031616, 0, 0.010226 ], [ -0.031616, 0, -0.010226 ] ]

20.0035

null

pbe

false

057667d39f2228c20f99bf15ed6f200f_62_Lu4Mn4Tl4S12

[ "B", "Hg" ]

10

A4B

BHg4

B1 Hg4

2

[ 1, 1, 1 ]

3

[ [ 4.339545368, 0, 0 ], [ 0, 4.339545368, 0 ], [ 0, 0, 11.541630832 ] ]

oqmd-8101380

[ [ 0, 2.16977, 1.6973700000000005 ], [ 2.16977, 0, 9.84426 ], [ 0, 0, 0 ], [ 2.16977, 2.16977, 0 ], [ 0, 0, 3.0774100000000004 ], [ 2.16977, 2.16977, 3.0774100000000004 ], [ 2.16977, 0, 5.67317 ], [ 0, 2.16977, 5.86846 ], [ 0, 0, 8.46422 ], [ 2.16977, 2.16977, 8.46422 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}]

[ "B", "B", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg" ]

2024-11-01 00:00:00

[ 0.2, 0.8 ]

[ [ 10.38587786, 0, 0 ], [ 0, 10.38587786, 0 ], [ 0, 0, 10.32264133 ] ]

-9.15161

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.087518 ], [ 0, 0, -0.087518 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.038429 ], [ 0, 0, -0.038429 ], [ 0, 0, -0.006659 ], [ 0, 0, 0.006659 ], [ 0, 0, 0.038429 ], [ 0, 0, 0.038429 ] ]

null

pbe

true

ad51f3a778e0edffddb50c8fb5cfc86d_129_Hg8B2

[ "Bi", "Fe", "Ge" ]

3

ABC

BiFeGe

Bi1 Fe1 Ge1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.156445, 3.156445 ], [ 3.156445, 0, 3.156445 ], [ 3.156445, 3.156445, 0 ] ]

oqmd-3657903

[ [ 1.578220000000002, 1.578220000000002, 1.578220000000002 ], [ 0, 0, 0 ], [ 4.734669999999999, 4.734669999999999, 4.734669999999999 ] ]

[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}]

[ "Bi", "Fe", "Ge" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.86145, 0, 0 ], [ 0, 4.86145, 0 ], [ 0, 0, 4.86145 ] ]

-15.874

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.10331

null

pbe

true

5969f9b716f18889931b08fadbc4c50c_216_Fe1Ge1Bi1

[ "Ru", "U", "Zn" ]

3

ABC

RuUZn

Ru1 U1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.110411278, 3.110411278 ], [ 3.110411278, 0, 3.110411278 ], [ 3.110411278, 3.110411278, 0 ] ]

oqmd-5414758

[ [ 3.1104099999999995, 3.1104099999999995, 3.1104099999999995 ], [ 0, 0, 0 ], [ 1.5552100000000015, 1.5552100000000015, 1.5552100000000015 ] ]

[{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Ru", "U", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -96.07108211, 0, 0 ], [ 0, -96.07108211, 0 ], [ 0, 0, -96.07108211 ] ]

-20.1533

[ -0.275, 2.095, 0.078 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.18962

null

pbe

false

01833e2311e373c137daebda8976b5a6_216_U1Zn1Ru1

[ "Pm", "Rh", "Si" ]

12

ABC

PmRhSi

Pm1 Rh1 Si1

3

[ 1, 1, 1 ]

3

[ [ 7.232223057, 0, 0 ], [ 0, 4.397438828, 0 ], [ 0, 0, 7.146447527 ] ]

oqmd-9438087

[ [ 3.72351, 3.29808, 1.26029 ], [ 0.10739999999999998, 3.29808, 2.31294 ], [ 7.124830000000001, 1.09936, 4.83351 ], [ 3.5087199999999994, 1.09936, 5.886159999999999 ], [ 1.0308299999999997, 1.09936, 0.51505 ], [ 4.646939999999999, 1.09936, 3.05818 ], [ 2.5852799999999996, 3.29808, 4.08827 ], [ 6.201399999999999, 3.29808, 6.631399999999999 ], [ 5.82315, 1.09936, 0.7789799999999999 ], [ 2.20704, 1.09936, 2.79425 ], [ 5.02519, 3.29808, 4.3522 ], [ 1.40908, 3.29808, 6.36747 ] ]

[{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Pm", "Pm", "Pm", "Pm", "Rh", "Rh", "Rh", "Rh", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.66287112, 0, 0 ], [ 0, 2.40766005, 0 ], [ 0, 0, 0.70010988 ] ]

-81.3295

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.01406, 0, 0.018808 ], [ 0.01406, 0, -0.018808 ], [ -0.01406, 0, 0.018808 ], [ -0.01406, 0, -0.018808 ], [ -0.016961, 0, 0.002577 ], [ -0.016961, 0, -0.002577 ], [ 0.016961, 0, 0.002577 ], [ 0.016961, 0, -0.002577 ], [ 0.021162, 0, -0.000015 ], [ 0.021162, 0, 0.000015 ], [ -0.021162, 0, -0.000015 ], [ -0.021162, 0, 0.000015 ] ]

0.012725

null

pbe

false

5becde68555c517b7582dfe36af41ee6_62_Pm4Si4Rh4

[ "Lu", "Re", "W" ]

4

A2BC

LuReW2

Lu1 Re1 W2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.24893841, 3.24893841 ], [ 3.24893841, 0, 3.24893841 ], [ 3.24893841, 3.24893841, 0 ] ]

oqmd-7287299

[ [ 3.24894, 3.24894, 3.24894 ], [ 4.87341, 4.87341, 4.87341 ], [ 0, 0, 0 ], [ 1.62447, 1.62447, 1.62447 ] ]

[{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]

[ "Lu", "Re", "W", "W" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 9.06631299, 0, 0 ], [ 0, 9.06631299, 0 ], [ 0, 0, 9.06631299 ] ]

-41.9315

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000982

null

pbe

true

7bd811a1e2ed3a66168716afadd7590a_216_Lu1Re1W2