LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Cl", "H", "Nb" ]

6

ABC

ClHNb

Nb2 H2 Cl2

3

[ 1, 1, 1 ]

3

[ [ 3.25258603, 0, 0 ], [ -1.62629301, 2.81682213, 0 ], [ 0, 0, 9.67435816 ] ]

agm002153795

[ [ -1.292959689731047e-8, 1.877881429389407, 4.267220073618496 ], [ 1.626293032929597, 0.9389407006105928, 5.407138086381504 ], [ -1.292959689731047e-8, 1.877881429389407, 6.137394532167078 ], [ 1.626293032929597, 0.9389407006105928, 3.5369636278329226 ], [ -1.292959689731047e-8, 1.877881429389407, 1.7702389192172714 ], [ 1.626293032929597, 0.9389407006105928, 7.904119240782729 ] ]

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

[ "H", "H", "Nb", "Nb", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.031422, 0, 0 ], [ 0, 4.031422, 0 ], [ 0, 0, 2.1730328 ] ]

-33.817647

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

[ [ 0, 0, 0.01548297 ], [ 0, 0, -0.01548297 ], [ 0, 0, -0.0335344 ], [ 0, 0, 0.0335344 ], [ 0, 0, -0.00108956 ], [ 0, 0, 0.00108956 ] ]

0

4.497778

pbe

true

9ee8eac9be61bab23595b3c80a58a2c5_164_Nb2H2Cl2

[ "As", "Cl", "Cr", "Ta" ]

5

A2BCD

As2ClCrTa

Ta1 Cr1 As2 Cl1

4

[ 1, 1, 1 ]

3

[ [ 4.48354901, 0, 0 ], [ 0, 4.95141374, 0 ], [ 0, 0, 4.48354901 ] ]

agm001484383

[ [ 0, 0, 0 ], [ 0, 0, 2.241774505 ], [ 2.241774505, 0, 0 ], [ 2.241774505, 2.47570687, 2.241774505 ], [ 0, 2.47570687, 0 ] ]

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

[ "Cr", "As", "As", "Cl", "Ta" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 1.8414595, 0, 0 ], [ 0, 0.8208194, 0 ], [ 0, 0, 1.8414595 ] ]

-29.971227

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

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

-0.001278

4.688606

pbe

true

a7f4170d70643ecf696b8c5482b69fc5_123_Ta1Cr1As2Cl1

[ "K", "Pt", "Si" ]

7

A5BC

KPt5Si

K1 Si1 Pt5

3

[ 1, 1, 1 ]

3

[ [ 4.03847348, 0, 0 ], [ 0, 4.03847348, 0 ], [ 0, 0, 7.35198322 ] ]

agm002187645

[ [ 2.01923674, 2.01923674, 0 ], [ 0, 0, 3.67599161 ], [ 0, 2.01923674, 2.2538645588705744 ], [ 0, 2.01923674, 5.098118661129425 ], [ 2.01923674, 0, 2.2538645588705744 ], [ 2.01923674, 0, 5.098118661129425 ], [ 0, 0, 0 ] ]

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

[ "K", "Si", "Pt", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.7142857142857143, 0.14285714285714285 ]

[ [ 7.6536155, 0, 0 ], [ 0, 7.6536155, 0 ], [ 0, 0, 3.62404 ] ]

-37.315806

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00371581 ], [ 0, 0, -0.00371581 ], [ 0, 0, 0.00371581 ], [ 0, 0, -0.00371581 ], [ 0, 0, 0 ] ]

0

5.141302

pbe

true

3e58efc43337ba2c1202dd53788e2c80_123_K1Si1Pt5

[ "Al", "Cr", "Yb" ]

13

A8B4C

Al8Cr4Yb

Yb1 Al8 Cr4

3

[ 1, 1, 1 ]

3

[ [ -4.44620415, 4.44620415, 2.53801636 ], [ 4.44620415, -4.44620415, 2.53801636 ], [ 4.44620415, 4.44620415, -2.53801636 ] ]

agm005245732

[ [ 0, 0, 0 ], [ 2.957477790719931, -7.138956132421726e-17, -2.4125438906099813e-17 ], [ 5.934930509280069, -1.258857375501492e-16, 1.0528183384376462e-16 ], [ -7.138956132421726e-17, 2.957477790719931, -2.4125438906099813e-17 ], [ -1.258857375501492e-16, 5.934930509280069, 1.0528183384376462e-16 ], [ 2.437981519352271, 4.44620415, -5.396405325392379e-17 ], [ 2.0082226306477287, 1.6809824099311044e-16, 2.5380163599999994 ], [ 4.44620415, 2.437981519352271, -2.760086581789551e-16 ], [ 1.6809824099311044e-16, 2.0082226306477287, 2.53801636 ], [ 2.223102075, -2.223102075, 1.26900818 ], [ -2.223102075, 2.223102075, 1.26900818 ], [ 2.223102075, 2.223102075, 1.26900818 ], [ 2.223102075, 2.223102075, -1.26900818 ] ]

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

[ "Yb", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Cr", "Cr", "Cr", "Cr" ]

2023-11-16 06:57:59

[ 0.6153846153846154, 0.3076923076923077, 0.07692307692307693 ]

[ [ 4.7299557, 0, 0 ], [ 0, 4.7299557, 0 ], [ 0, 0, 5.5179715 ] ]

-72.301746

[ 0.162, -0.005, -0.005, -0.005, -0.005, -0.009, -0.009, -0.009, -0.009, 0.368, 0.368, 0.368, 0.368 ]

[ [ 0, 0, 0 ], [ -0.00380993, 0, 0 ], [ 0.00380993, 0, 0 ], [ 0, -0.00380993, 0 ], [ 0, 0.00380993, 0 ], [ -0.00219631, 0, 0 ], [ 0.00219631, 0, 0 ], [ 0, -0.00219631, 0 ], [ 0, 0.00219631, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

1.644806

21.60096

pbe

true

d9b7c3031acff075d2c9868bfa480acf_139_Yb1Al8Cr4

[ "B", "Ni", "Te" ]

5

A3BC

BNiTe3

Ni1 B1 Te3

3

[ 1, 1, 1 ]

3

[ [ 6.4989615, -0.10413789, 0 ], [ -1.65640225, 2.88457976, 0 ], [ 0, 0, 19.41106786 ] ]

agm2000051792

[ [ -0.31604870195749996, 0.674922995304454, 9.705533735889322 ], [ 1.4262339933230876, 1.6757684705632736, 9.70553393 ], [ 0.6311944207300125, 1.2197203316928704, 11.911067987922848 ], [ 0.63119456853974, 1.2197201864225036, 7.500000066187828 ], [ 3.583320312564275, 0.9967886445434194, 9.70553393 ] ]

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

[ "Ni", "B", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ -0.48111027, -0.00448059, 0 ], [ -0.00448065, -0.4659495, 0 ], [ 0, 0, -0.84102 ] ]

-20.115024

[ 0.35, -0.006, 0.079, 0.079, 0.176 ]

[ [ -0.00443877, -0.00340006, 0 ], [ -0.00003332, 0.00222492, 0 ], [ 0.00055634, 0.00025718, 0.00138065 ], [ 0.00055634, 0.00025718, -0.00138065 ], [ 0.00335941, 0.00066079, 0 ] ]

0.92593

5.047316

pbe

true

346a675287107701fa2c53f085147c48_25_Ni1B1Te3

[ "Co", "Nd", "Ni", "Pm" ]

4

ABCD

CoNdNiPm

Pm1 Nd1 Co1 Ni1

4

[ 1, 1, 1 ]

3

[ [ 4.88822484, 0, 0 ], [ 2.44411242, 4.23332689, 0 ], [ 2.44411242, 1.41110896, 3.99121887 ] ]

agm001359292

[ [ 2.44411242, 1.4111089625, 0.9978047175 ], [ 7.33233726, 4.2333268875, 2.9934141524999998 ], [ 4.88822484, 2.822217925, 1.995609435 ], [ 0, 0, 0 ] ]

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

[ "Ni", "Co", "Nd", "Pm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -2.084754, 0, 0 ], [ 0, -2.084754, 0 ], [ 0, 0, -2.084754 ] ]

-22.803321

[ 0, 0.036, -0.004, -0.005 ]

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

0.021032

3.063417

pbe

true

1dc2623e9ee1ae57e015c4d34df32f1b_216_Pm1Nd1Co1Ni1

[ "Ir", "Mn", "Se" ]

7

A4B2C

IrMn2Se4

Ir1 Mn2 Se4

3

[ 1, 1, 1 ]

3

[ [ 6.31471922, -1.883374383, 0 ], [ 6.31471922, 1.883374383, 0 ], [ -2.887210347, 0, 5.593837641 ] ]

oqmd-9095458

[ [ 0, 0, 0 ], [ 2.4615, 1.890141704045279e-17, 1.63862 ], [ 7.28072, 2.3735797351587096e-18, 3.95522 ], [ 4.56995, 4.1896693855778406e-17, 0.11155 ], [ 0.0837200000000002, 4.1763321225834244e-20, 2.52383 ], [ 9.6585, 1.799622232302279e-17, 3.0700100000000003 ], [ 5.17228, -5.824012170629757e-17, 5.482290000000001 ] ]

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

[ "Ir", "Mn", "Mn", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.2857142857142857, 0.5714285714285714 ]

[ [ 2.95427914, 0, -1.26473416 ], [ 0, 6.20903028, 0 ], [ -1.26473416, 0, 4.57305958 ] ]

-43.1322

[ 0.03, 3.566, 3.566, -0.01, -0.045, -0.045, -0.01 ]

[ [ 0, 0, 0 ], [ 0.006139, 0, 0.014571 ], [ -0.006139, 0, -0.014571 ], [ 0.007514, 0, 0.005444 ], [ -0.007394, 0, -0.016555 ], [ 0.007394, 0, 0.016555 ], [ -0.007514, 0, -0.005444 ] ]

7.43083

null

pbe

false

607b2e914f1073d4b4af0ff104a2b060_12_Mn2Ir1Se4

[ "As", "K", "Mn", "O" ]

40

A12B3C3D2

As3K2Mn3O12

As3 K2 Mn3 O12

4

[ 1, 1, 1 ]

3

[ [ 6.214424688, -6.524617493, 0 ], [ 6.214424688, 6.524617493, 0 ], [ -2.79003267, 0, 6.372263585 ] ]

oqmd-9767269

[ [ 2.61934, -1.48704, 0.7832000000000001 ], [ 5.51692, 2.9091000000000005, 1.5930700000000002 ], [ 8.41449, -1.4870400000000004, 2.4029300000000005 ], [ 1.2243200000000003, 1.48704, 3.96933 ], [ 4.1219, -2.9091, 4.779200000000001 ], [ 7.01948, 1.4870399999999997, 5.58906 ], [ 6.2144200000000005, -9.783970590787678e-17, 0 ], [ 5.51692, 6.40097, 1.5930700000000002 ], [ 4.819410000000001, 4.5243967863688836e-17, 3.18613 ], [ 4.121900000000001, -6.400970000000001, 4.779200000000001 ], [ 2.390340000000001, 2.0849100000000003, 0.8482 ], [ 5.516920000000001, -3.13944, 1.5930700000000002 ], [ 8.643500000000001, 2.0849100000000003, 2.33793 ], [ 0.99532, -2.0849099999999994, 4.03434 ], [ 4.1219, 3.13944, 4.779200000000001 ], [ 7.24848, -2.084909999999999, 5.52406 ], [ 5.64476, 3.87863, 0.16073 ], [ 3.94451, -4.36834, 0.76546 ], [ 1.9064100000000004, 0.07443999999999988, 0.82812 ], [ 4.28581, -1.4674299999999998, 1.0708500000000003 ], [ 9.1987, -2.4366199999999996, 1.1770000000000005 ], [ 4.251250000000001, 1.7536600000000009, 1.42681 ], [ 6.78258, 1.7536600000000002, 1.75932 ], [ 1.8351299999999997, -2.43662, 2.00913 ], [ 6.74802, -1.4674299999999998, 2.11528 ], [ 9.127430000000002, 0.07444000000000076, 2.35801 ], [ 7.089320000000001, -4.36834, 2.4206700000000003 ], [ 5.38908, 3.87863, 3.0254 ], [ 4.249740000000001, -3.8786300000000007, 3.3468600000000004 ], [ 2.5494900000000005, 4.368340000000001, 3.95159 ], [ 0.5113899999999998, -0.07443999999999999, 4.0142500000000005 ], [ 2.8907900000000004, 1.4674300000000002, 4.25698 ], [ 7.803680000000001, 2.43662, 4.36314 ], [ 2.85623, -1.7536599999999998, 4.61294 ], [ 5.38757, -1.753659999999999, 4.94545 ], [ 0.4401200000000002, 2.43662, 5.195260000000001 ], [ 5.35301, 1.4674299999999998, 5.301410000000001 ], [ 7.732410000000001, -0.07444000000000066, 5.5441400000000005 ], [ 5.69431, 4.368339999999999, 5.6068 ], [ 3.99406, -3.87863, 6.211530000000001 ] ]

[{"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": "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"]}]

[ "As", "As", "As", "As", "As", "As", "K", "K", "K", "K", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.15, 0.1, 0.15, 0.6 ]

[ [ 45.48542087, 0, 2.08138693 ], [ 0, 49.11722467, 0 ], [ 2.08138693, 0, 55.60945169 ] ]

-257.793

[ 0.035, 0.034, 0.034, 0.034, 0.034, 0.035, 0.002, 0.001, 0.002, 0.001, 4.345, 4.628, 4.347, 4.347, 4.628, 4.345, 0.015, 0.041, 0, 0.022, 0.001, -0.062, -0.063, -0.003, 0.022, 0.004, 0.04, 0.015, 0.015, 0.04, 0.004, 0.022, -0.003, -0.063, -0.062, 0.001, 0.022, 0, 0.041, 0.015 ]

[ [ -0.015882, -0.014537, 0.034867 ], [ 0, -0.021323, 0 ], [ 0.015882, -0.014537, -0.034867 ], [ -0.015882, 0.014537, 0.034867 ], [ 0, 0.021323, 0 ], [ 0.015882, 0.014537, -0.034867 ], [ 0, 0, 0 ], [ 0, -0.003402, 0 ], [ 0, 0, 0 ], [ 0, 0.003402, 0 ], [ -0.004682, -0.012299, -0.012288 ], [ 0, 0.007385, 0 ], [ 0.004682, -0.012299, 0.012288 ], [ -0.004682, 0.012299, -0.012288 ], [ 0, -0.007385, 0 ], [ 0.004682, 0.012299, 0.012288 ], [ 0.003826, 0.003031, 0.000276 ], [ -0.014178, 0.026457, 0.052609 ], [ -0.008933, 0.002981, -0.001189 ], [ 0.05065, -0.01333, -0.003152 ], [ 0.017138, -0.005954, -0.023024 ], [ -0.002288, -0.014839, 0.008563 ], [ 0.002288, -0.014839, -0.008563 ], [ -0.017138, -0.005954, 0.023024 ], [ -0.05065, -0.01333, 0.003152 ], [ 0.008933, 0.002981, 0.001189 ], [ 0.014178, 0.026457, -0.052609 ], [ -0.003826, 0.003031, -0.000276 ], [ 0.003826, -0.003031, 0.000276 ], [ -0.014178, -0.026457, 0.052609 ], [ -0.008933, -0.002981, -0.001189 ], [ 0.05065, 0.01333, -0.003152 ], [ 0.017138, 0.005954, -0.023024 ], [ -0.002288, 0.014839, 0.008563 ], [ 0.002288, 0.014839, -0.008563 ], [ -0.017138, 0.005954, 0.023024 ], [ -0.05065, 0.01333, 0.003152 ], [ 0.008933, -0.002981, 0.001189 ], [ 0.014178, -0.026457, -0.052609 ], [ -0.003826, -0.003031, -0.000276 ] ]

28.0018

null

pbe

false

dd1c9001bce88c359825e202041b758f_15_K4Mn6As6O24

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

8

ABCD

FeOPRh

Fe1 O1 P1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 2.793851, -2.793851, 0 ], [ 2.793851, 2.793851, 0 ], [ 0, 0, 8.180613 ] ]

oqmd-3942124

[ [ 0, 0, 0.35359000000000024 ], [ 2.7938599999999973, -4.421216461741113e-17, 7.827029999999997 ], [ 1.396929999999999, -1.396929999999999, 0 ], [ 1.396929999999999, 1.396929999999999, 0 ], [ 2.7938599999999973, -4.421216461741113e-17, 2.8378300000000016 ], [ 0, 0, 5.342770000000003 ], [ 1.396929999999999, -1.396929999999999, 4.090300000000003 ], [ 1.396929999999999, 1.396929999999999, 4.090300000000003 ] ]

[{"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"]}, {"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", "O", "O", "P", "P", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.21061, 0, 0 ], [ 0, 15.21061, 0 ], [ 0, 0, 22.08386 ] ]

-53.899

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

[ [ 0, 0, -0.038586 ], [ 0, 0, 0.038586 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.001385 ], [ 0, 0, -0.001385 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

7.94497

null

pbe

false

8456c7ef7c2643a50dc8cf3be6505b64_129_Fe2P2Rh2O2

[ "Au", "Cr", "K", "Pd" ]

4

ABCD

AuCrKPd

Au1 Cr1 K1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.442004, 3.442004 ], [ 3.442004, 0, 3.442004 ], [ 3.442004, 3.442004, 0 ] ]

oqmd-3336348

[ [ 5.163009999999996, 5.163009999999996, 5.163009999999996 ], [ 0, 0, 0 ], [ 1.720999999999998, 1.720999999999998, 1.720999999999998 ], [ 3.4420099999999985, 3.4420099999999985, 3.4420099999999985 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

[ "Au", "Cr", "K", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.65417, 0, 0 ], [ 0, 1.65417, 0 ], [ 0, 0, 1.65417 ] ]

-17.2176

[ 0, 0, 0, 0 ]

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

4.61428

null

pbe

false

28edb883f6bdf639f318f34c50811197_216_K1Cr1Pd1Au1

[ "Er", "Hf", "Pd" ]

3

ABC

ErHfPd

Er1 Hf1 Pd1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.310423583, 3.310423583 ], [ 3.310423583, 0, 3.310423583 ], [ 3.310423583, 3.310423583, 0 ] ]

oqmd-4966207

[ [ 3.3104199999999993, 3.3104199999999993, 3.3104199999999993 ], [ 0, 0, 0 ], [ 1.6552100000000027, 1.6552100000000027, 1.6552100000000027 ] ]

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

[ "Er", "Hf", "Pd" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 8.95654724, 0, 0 ], [ 0, 8.95654724, 0 ], [ 0, 0, 8.95654724 ] ]

-20.3163

[ 0.003, 0.004, 0.002 ]

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

0.018717

null

pbe

true

f057c5c5827bfca543c2b8f86bb9ba06_216_Er1Hf1Pd1

[ "Mn", "Si", "Tm" ]

9

ABC

MnSiTm

Mn1 Si1 Tm1

3

[ 1, 1, 1 ]

3

[ [ 6.832239835, 0, 0 ], [ -3.416119918, 5.916893262, 0 ], [ 0, 0, 3.822141685 ] ]

oqmd-5734685

[ [ 3.416120000000001, 1.9723, 0 ], [ 4.625032059697886e-16, 3.9446, 0 ], [ 0, 0, 1.9110700000000005 ], [ 1.71494, 0, 0 ], [ -0.8574690728999735, 1.4851800000000002, 0 ], [ 2.5586499999999996, 4.43171, 0 ], [ 3.96621, 0, 1.9110700000000005 ], [ 1.43301, 2.48205, 1.9110700000000005 ], [ -1.9831057988659588, 3.43484, 1.9110700000000005 ] ]

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

[ "Mn", "Mn", "Mn", "Si", "Si", "Si", "Tm", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 11.19776277, 0, 0 ], [ 0, 11.19776277, 0 ], [ 0, 0, 9.82236335 ] ]

-59.3897

[ 2.585, 2.586, 2.567, -0.037, -0.029, -0.041, -0.028, -0.032, -0.055 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.015346, 0, 0 ], [ 0.007673, -0.01329, 0 ], [ 0.007673, 0.01329, 0 ], [ 0.030106, 0, 0 ], [ -0.015053, -0.026072, 0 ], [ -0.015053, 0.026072, 0 ] ]

7.82416

null

pbe

false

4ee713051f979f17597e56a7ea241312_189_Tm3Mn3Si3

[ "C", "Cl", "H", "N", "O", "S" ]

84

A6B5C3D3E3F

C3Cl3H6NO5S3

C3 Cl3 H6 N1 O5 S3

6

[ 1, 1, 1 ]

3

[ [ 8.968241684, 0, 0 ], [ -4.109639586, 8.813751161, 0 ], [ -0.00058477, -0.001159028, 13.64794307 ] ]

oqmd-6979863

[ [ 1.9277899999999992, 0.50789, 0.72262 ], [ 0.22488999999999984, 5.41027, 1.35047 ], [ 6.19212, 2.9944299999999995, 3.02868 ], [ 4.13429, 7.404129999999999, 3.79899 ], [ 2.28013, 1.0025599999999997, 5.475 ], [ -0.12885999999999934, 4.9145699999999986, 6.100810000000001 ], [ 4.98688, 3.8980199999999994, 7.54713 ], [ 2.57788, 7.81003, 8.17295 ], [ 0.72373, 1.40846, 9.84895 ], [ -1.3340999999999998, 5.81816, 10.61926 ], [ 4.63312, 3.40233, 12.29747 ], [ 2.9302300000000003, 8.3047, 12.92533 ], [ 3.8895399999999993, 3.43882, 0.21731000000000003 ], [ -1.5250499999999996, 5.70392, 1.24518 ], [ 0.5514900000000004, 3.96301, 2.26288 ], [ -1.504709999999999, 8.36875, 4.56267 ], [ 0.5305499999999999, 1.2969099999999998, 5.58264 ], [ 1.83187, 7.845529999999999, 6.606259999999999 ], [ 3.02615, 0.96706, 7.04168 ], [ 4.327469999999999, 7.515689999999999, 8.0653 ], [ 6.36273, 0.44384, 9.08527 ], [ 4.30652, 4.84958, 11.38507 ], [ 6.383069999999999, 3.10868, 12.40277 ], [ 0.9684800000000002, 5.3737699999999995, 13.43063 ], [ 1.0816000000000003, 1.2004199999999998, 0.68011 ], [ 2.82729, 0.9661300000000002, 1.14095 ], [ -2.4642499999999994, 8.41415, 1.26936 ], [ 5.333189999999999, 2.9018499999999996, 2.35644 ], [ 7.074579999999999, 2.51725, 2.58734 ], [ 6.386110000000001, 4.03127, 3.31368 ], [ 4.32823, 8.44099, 3.5138800000000003 ], [ 5.016440000000001, 6.927569999999999, 4.24133 ], [ 3.2746799999999996, 7.31141, 4.47037 ], [ -0.4089499999999999, 4.00724, 5.55345 ], [ 0.76971, 5.375039999999999, 5.68286 ], [ -0.9761899999999996, 5.605839999999999, 6.144230000000001 ], [ 5.83421, 3.2067499999999995, 7.503710000000001 ], [ 4.08831, 3.437549999999999, 7.965080000000001 ], [ 5.266959999999998, 4.80535, 8.0945 ], [ 1.58333, 1.5011799999999995, 9.17758 ], [ -0.1584199999999999, 1.88503, 9.40662 ], [ 0.52979, 0.3716100000000001, 10.13406 ], [ -1.5280899999999995, 4.781319999999999, 10.33426 ], [ -2.2165599999999994, 6.29534, 11.0606 ], [ -0.4751799999999998, 5.910749999999999, 11.2915 ], [ 7.32227, 0.39844, 12.378580000000005 ], [ 2.0307300000000006, 7.84646, 12.506999999999998 ], [ 3.776419999999999, 7.612169999999999, 12.96783 ], [ 2.35919, 7.32279, 1.74937 ], [ 4.414189999999999, 2.9146, 5.07622 ], [ 0.44383, 5.89799, 8.57172 ], [ 2.49882, 1.4898, 11.89857 ], [ 5.389199999999999, 0.65637, 0.96302 ], [ 4.776889999999999, 6.708, 1.34168 ], [ 7.8181, 0.6742799999999999, 1.49611 ], [ 3.3385600000000006, 5.17206, 2.6700499999999994 ], [ 2.92382, 2.13692, 3.0728 ], [ 0.8677999999999997, 6.545420000000001, 3.752380000000001 ], [ 5.393319999999999, 0.7633799999999998, 4.15689 ], [ 5.762890000000002, 5.08096, 5.327930000000001 ], [ 6.83118, 2.29864, 5.48661 ], [ 3.3336699999999997, 5.06195, 5.86219 ], [ 1.5243400000000005, 3.75064, 7.78575 ], [ -1.97316, 6.5139499999999995, 8.16133 ], [ -0.90487, 3.73163, 8.320010000000002 ], [ -0.5352999999999999, 8.04921, 9.49105 ], [ 3.9902200000000008, 2.26717, 9.89556 ], [ 1.9341999999999997, 6.67568, 10.57514 ], [ 1.5194599999999996, 3.640540000000001, 10.9779 ], [ -2.960079999999999, 8.13831, 12.151830000000002 ], [ 0.08112999999999973, 2.10459, 12.30626 ], [ -0.5311899999999995, 8.15623, 12.68493 ], [ 6.675709999999999, 0.01697, 0.90848 ], [ 3.755749999999999, 6.506759999999999, 2.34185 ], [ 0.7511700000000002, 7.024750000000001, 2.36894 ], [ 2.8066599999999995, 2.61661, 4.45573 ], [ 5.81123, 2.09787, 4.485360000000001 ], [ 4.6208, 4.422419999999999, 5.91678 ], [ 0.23721000000000095, 4.3901699999999995, 7.73116 ], [ -0.9532100000000002, 6.71473, 9.162580000000002 ], [ 2.05136, 6.195979999999999, 9.19222 ], [ 4.106849999999999, 1.7878399999999997, 11.279 ], [ 1.10227, 2.30583, 11.30609 ], [ -1.81769, 8.795619999999998, 12.73947 ] ]

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

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "N", "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", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.14285714285714285, 0.2857142857142857, 0.047619047619047616, 0.23809523809523808, 0.14285714285714285 ]

[ [ 24.29724319, -0.64152535, 0.08514213 ], [ -0.64152535, 24.18955009, 0.05638916 ], [ 0.08514213, 0.05638916, 24.86012603 ] ]

-427.828

[ 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, 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 ]

[ [ -0.00715, -0.008591, 0.044814 ], [ -0.000639, 0.002161, 0.007479 ], [ 0.009458, 0.033108, -0.037362 ], [ 0.008534, 0.031182, 0.032623 ], [ -0.000407, 0.003423, -0.007452 ], [ -0.002703, 0.009128, -0.046337 ], [ 0.002703, -0.009128, 0.046337 ], [ 0.000407, -0.003423, 0.007452 ], [ -0.008534, -0.031182, -0.032623 ], [ -0.009458, -0.033108, 0.037362 ], [ 0.000639, -0.002161, -0.007479 ], [ 0.00715, 0.008591, -0.044814 ], [ -0.000895, 0.018055, 0.025015 ], [ -0.019472, -0.008393, -0.007208 ], [ -0.009083, -0.043587, 0.009797 ], [ -0.008939, -0.044492, -0.012937 ], [ -0.020837, -0.007262, 0.005139 ], [ -0.000935, 0.016335, -0.027716 ], [ 0.000935, -0.016335, 0.027716 ], [ 0.020837, 0.007262, -0.005139 ], [ 0.008939, 0.044492, 0.012937 ], [ 0.009083, 0.043587, -0.009797 ], [ 0.019472, 0.008393, 0.007208 ], [ 0.000895, -0.018055, -0.025015 ], [ 0.01634, -0.011007, 0.015836 ], [ -0.018835, -0.021135, 0.006053 ], [ 0.004808, 0.012939, -0.013225 ], [ 0.031914, 0.016254, 0.001447 ], [ -0.01171, 0.020047, 0.018013 ], [ 0.004733, -0.003023, -0.004856 ], [ 0.004578, -0.004938, 0.004843 ], [ -0.008723, 0.018252, -0.016085 ], [ 0.032432, 0.01548, -0.003704 ], [ -0.000489, 0.002685, 0.008007 ], [ -0.018849, -0.021707, -0.00703 ], [ 0.018248, -0.015424, -0.018349 ], [ -0.018248, 0.015424, 0.018349 ], [ 0.018849, 0.021707, 0.00703 ], [ 0.000489, -0.002685, -0.008007 ], [ -0.032432, -0.01548, 0.003704 ], [ 0.008723, -0.018252, 0.016085 ], [ -0.004578, 0.004938, -0.004843 ], [ -0.004733, 0.003023, 0.004856 ], [ 0.01171, -0.020047, -0.018013 ], [ -0.031914, -0.016254, -0.001447 ], [ -0.004808, -0.012939, 0.013225 ], [ 0.018835, 0.021135, -0.006053 ], [ -0.01634, 0.011007, -0.015836 ], [ 0.009196, -0.003596, 0.00629 ], [ 0.015454, -0.004104, -0.008213 ], [ -0.015454, 0.004104, 0.008213 ], [ -0.009196, 0.003596, -0.00629 ], [ -0.012164, 0.004177, -0.007269 ], [ 0.00076, 0.011862, 0.00508 ], [ 0.040392, 0.019738, 0.005306 ], [ -0.021794, 0.005994, 0.016046 ], [ 0.002402, -0.005894, 0.020085 ], [ 0.000424, -0.001496, -0.03672 ], [ -0.020166, 0.009971, -0.016884 ], [ 0.009562, -0.002488, 0.013174 ], [ 0.00759, 0.012655, -0.000656 ], [ 0.019313, -0.014547, 0.01228 ], [ -0.019313, 0.014547, -0.01228 ], [ -0.00759, -0.012655, 0.000656 ], [ -0.009562, 0.002488, -0.013174 ], [ 0.020166, -0.009971, 0.016884 ], [ -0.000424, 0.001496, 0.03672 ], [ -0.002402, 0.005894, -0.020085 ], [ 0.021794, -0.005994, -0.016046 ], [ -0.040392, -0.019738, -0.005306 ], [ -0.00076, -0.011862, -0.00508 ], [ 0.012164, -0.004177, 0.007269 ], [ -0.021953, 0.01721, -0.0136 ], [ 0.01267, -0.03833, -0.020034 ], [ -0.02168, -0.013505, 0.015053 ], [ -0.028072, -0.008114, -0.001138 ], [ 0.001919, -0.044215, 0.01945 ], [ -0.0239, 0.066076, -0.021899 ], [ 0.0239, -0.066076, 0.021899 ], [ -0.001919, 0.044215, -0.01945 ], [ 0.028072, 0.008114, 0.001138 ], [ 0.02168, 0.013505, -0.015053 ], [ -0.01267, 0.03833, 0.020034 ], [ 0.021953, -0.01721, 0.0136 ] ]

null

pbe

false

5b7c3b5a2975a3b7c9e35a2797177030_14_H24C12S12N4Cl12O20

[ "N", "O", "Sc", "Sn" ]

30

A2BCD

NO2ScSn

N1 O2 Sc1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 6.007463842, 0, 0 ], [ -3.003731921, 5.2026163, 0 ], [ 0, 0, 12.03295345 ] ]

oqmd-6024903

[ [ 3.0037299999999996, 1.73421, 0.44197 ], [ -5.163542601175e-16, 3.4684100000000004, 0.44197 ], [ 0, 0, 5.51995 ], [ 3.0037299999999996, 1.73421, 6.45845 ], [ -5.163542601175e-16, 3.4684100000000004, 6.45845 ], [ 0, 0, 11.536429999999998 ], [ 1.77576, 0, 2.1156400000000004 ], [ -0.8878781113859675, 1.53785, 2.1156400000000004 ], [ 2.11585, 3.66477, 2.1156400000000004 ], [ 3.73071, 0, 3.94105 ], [ 1.13838, 1.9717299999999995, 3.94105 ], [ -1.8653552110386635, 3.23089, 3.94105 ], [ 4.23171, 0, 8.13212 ], [ 0.8878799999999998, 1.53785, 8.13212 ], [ -2.1158559458100283, 3.66477, 8.13212 ], [ 2.27676, 0, 9.95753 ], [ -1.1383788461573323, 1.9717299999999995, 9.95753 ], [ 1.86535, 3.23089, 9.95753 ], [ 3.0037299999999996, 1.73421, 2.81117 ], [ -5.163542601175e-16, 3.4684100000000004, 2.81117 ], [ 0, 0, 3.21156 ], [ 3.0037299999999996, 1.73421, 8.82765 ], [ -5.163542601175e-16, 3.4684100000000004, 8.82765 ], [ 0, 0, 9.22804 ], [ 4.003869999999999, 0, 6.00594 ], [ 1.0017999999999998, 1.73517, 6.00594 ], [ -2.0019331907047326, 3.4674500000000004, 6.00594 ], [ 2.0035999999999996, 0, 12.02241 ], [ -1.0018008664912634, 1.73517, 12.02241 ], [ 2.00193, 3.4674500000000004, 12.02241 ] ]

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

[ "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 30.98416751, 0, 0 ], [ 0, 30.98416751, 0 ], [ 0, 0, 32.70026434 ] ]

-228.017

[ 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, -0.022848 ], [ 0, 0, -0.022848 ], [ 0, 0, 0.003611 ], [ 0, 0, -0.022848 ], [ 0, 0, -0.022848 ], [ 0, 0, 0.003611 ], [ 0.004012, 0, -0.003898 ], [ -0.002006, 0.003475, -0.003898 ], [ -0.002006, -0.003475, -0.003898 ], [ -0.026634, 0, -0.001466 ], [ 0.013317, 0.023065, -0.001466 ], [ 0.013317, -0.023065, -0.001466 ], [ -0.004012, 0, -0.003898 ], [ 0.002006, 0.003475, -0.003898 ], [ 0.002006, -0.003475, -0.003898 ], [ 0.026634, 0, -0.001466 ], [ -0.013317, 0.023065, -0.001466 ], [ -0.013317, -0.023065, -0.001466 ], [ 0, 0, 0.004476 ], [ 0, 0, 0.004476 ], [ 0, 0, 0.027651 ], [ 0, 0, 0.004476 ], [ 0, 0, 0.004476 ], [ 0, 0, 0.027651 ], [ 0.017228, 0, 0.007192 ], [ -0.008614, -0.01492, 0.007192 ], [ -0.008614, 0.01492, 0.007192 ], [ -0.017228, 0, 0.007192 ], [ 0.008614, -0.01492, 0.007192 ], [ 0.008614, 0.01492, 0.007192 ] ]

0.004785

null

pbe

false

4b666394a04e75c1adddfe4c1fb98a45_185_Sc6Sn6N6O12

[ "Au", "Bi", "O", "P" ]

8

ABCD

AuBiOP

Au1 Bi1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 3.912788989, 0, 0 ], [ 0, 6.281390699, 0 ], [ 0, 0, 7.104969834 ] ]

oqmd-7107932

[ [ 0, 2.10122, 0.23497 ], [ 0, 4.1801699999999995, 3.78745 ], [ 1.9563900000000003, 5.53611, 0.16624999999999998 ], [ 1.9563900000000003, 0.7452799999999999, 3.718729999999999 ], [ 1.9563900000000003, 5.26381, 2.4239699999999997 ], [ 1.9563900000000003, 1.01758, 5.976449999999999 ], [ 0, 2.15441, 2.53193 ], [ 0, 4.12698, 6.084409999999999 ] ]

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

[ "Au", "Au", "Bi", "Bi", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 12.22605622, 0, 0 ], [ 0, 9.23031054, 0 ], [ 0, 0, 16.75754116 ] ]

-36.0485

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

[ [ 0, 0.000278, 0.002609 ], [ 0, -0.000278, 0.002609 ], [ 0, 0.041019, -0.03479 ], [ 0, -0.041019, -0.03479 ], [ 0, -0.044395, -0.002734 ], [ 0, 0.044395, -0.002734 ], [ 0, -0.020292, 0.034916 ], [ 0, 0.020292, 0.034916 ] ]

null

pbe

true

ead5e9c03d0802dfcbf7fc9ea488f6e5_26_Bi2P2Au2O2

[ "Ir", "Zn" ]

8

AB

IrZn

Ir1 Zn1

2

[ 1, 1, 1 ]

3

[ [ 1.3890437, -5.21126941, 0 ], [ 1.3890437, 5.21126941, 0 ], [ 0, 0, 7.939679958 ] ]

oqmd-6207967

[ [ 1.38904, -2.5924799999999997, 1.98492 ], [ 1.3890400000000005, 4.89505, 1.98492 ], [ 1.3890400000000005, -4.89505, 5.95476 ], [ 1.38904, 2.5924799999999997, 5.95476 ], [ 1.3890400000000005, 1.25132, 0.23954 ], [ 1.3890400000000005, 1.25132, 3.7303000000000006 ], [ 1.38904, -1.2513200000000002, 4.209380000000001 ], [ 1.38904, -1.2513200000000002, 7.70014 ] ]

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

[ "Ir", "Ir", "Ir", "Ir", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 14.71205452, 0, 0 ], [ 0, 13.56096397, 0 ], [ 0, 0, 9.02825365 ] ]

-41.8478

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

[ [ 0, 0.024347, 0 ], [ 0, 0.023246, 0 ], [ 0, -0.023246, 0 ], [ 0, -0.024347, 0 ], [ 0, 0.002841, 0.014283 ], [ 0, 0.002841, -0.014283 ], [ 0, -0.002841, 0.014283 ], [ 0, -0.002841, -0.014283 ] ]

-0.001944

null

pbe

true

df08d568686a1d508512e9dde4dc4ec9_63_Zn4Ir4

[ "Ba", "Sb", "V" ]

4

A2BC

BaSb2V

Ba1 Sb2 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.854571978, 3.854571978 ], [ 3.854571978, 0, 3.854571978 ], [ 3.854571978, 3.854571978, 0 ] ]

oqmd-7180652

[ [ 5.78186, 5.78186, 5.78186 ], [ 0, 0, 0 ], [ 1.92729, 1.92729, 1.92729 ], [ 3.85457, 3.85457, 3.85457 ] ]

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

[ "Ba", "Sb", "Sb", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 1.82418027, 0, 0 ], [ 0, 1.82418027, 0 ], [ 0, 0, 1.82418027 ] ]

-18.0473

[ 0.084, -0.113, -0.093, 3.136 ]

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

3.35514

null

pbe

false

f9ccfd93814c1315f91a16c23c4a7fc2_216_Ba1V1Sb2

[ "Cd", "Tl" ]

48

A5B

CdTl5

Cd1 Tl5

2

[ 1, 1, 1 ]

3

[ [ 11.414674923, 0, 0 ], [ 0, 11.414674923, 0 ], [ 0, 0, 11.414674923 ] ]

oqmd-5193625

[ [ 9.023510000000002, 2.3911700000000016, 2.3911700000000016 ], [ 2.3911700000000016, 9.023510000000002, 2.3911700000000016 ], [ 3.89082, 3.89082, 3.89082 ], [ 7.5238600000000035, 7.5238600000000035, 3.89082 ], [ 7.5238600000000035, 3.89082, 7.5238600000000035 ], [ 3.89082, 7.5238600000000035, 7.5238600000000035 ], [ 2.3911700000000016, 2.3911700000000016, 9.023510000000002 ], [ 9.023510000000002, 9.023510000000002, 9.023510000000002 ], [ 2.542379999999999, 0, 0 ], [ 8.872300000000005, 0, 0 ], [ 0, 2.542379999999999, 0 ], [ 0, 8.872300000000005, 0 ], [ 3.341779999999999, 3.341779999999999, 0.6250099999999997 ], [ 8.072900000000004, 8.072900000000004, 0.6250099999999997 ], [ 5.707340000000001, 5.707340000000001, 1.596079999999997 ], [ 6.0188700000000015, 1.7445500000000036, 1.7445500000000036 ], [ 9.67013, 5.395810000000003, 1.7445500000000036 ], [ 1.7445500000000036, 6.0188700000000015, 1.7445500000000036 ], [ 5.395810000000003, 9.67013, 1.7445500000000036 ], [ 0, 0, 2.542379999999999 ], [ 3.341779999999999, 0.6250099999999997, 3.341779999999999 ], [ 0.6250099999999997, 3.341779999999999, 3.341779999999999 ], [ 10.789669999999996, 8.072900000000004, 3.341779999999999 ], [ 8.072900000000004, 10.789669999999996, 3.341779999999999 ], [ 7.152180000000006, 4.262490000000003, 4.262490000000003 ], [ 4.262490000000003, 7.152180000000006, 4.262490000000003 ], [ 9.67013, 1.7445500000000036, 5.395810000000003 ], [ 1.7445500000000036, 9.67013, 5.395810000000003 ], [ 5.707340000000001, 1.596079999999997, 5.707340000000001 ], [ 1.596079999999997, 5.707340000000001, 5.707340000000001 ], [ 9.818599999999996, 5.707340000000001, 5.707340000000001 ], [ 5.707340000000001, 9.818599999999996, 5.707340000000001 ], [ 1.7445500000000036, 1.7445500000000036, 6.0188700000000015 ], [ 9.67013, 9.67013, 6.0188700000000015 ], [ 4.262490000000003, 4.262490000000003, 7.152180000000006 ], [ 7.152180000000006, 7.152180000000006, 7.152180000000006 ], [ 8.072900000000004, 0.6250099999999997, 8.072900000000004 ], [ 10.789669999999996, 3.341779999999999, 8.072900000000004 ], [ 0.6250099999999997, 8.072900000000004, 8.072900000000004 ], [ 3.341779999999999, 10.789669999999996, 8.072900000000004 ], [ 0, 0, 8.872300000000005 ], [ 5.395810000000003, 1.7445500000000036, 9.67013 ], [ 1.7445500000000036, 5.395810000000003, 9.67013 ], [ 9.67013, 6.0188700000000015, 9.67013 ], [ 6.0188700000000015, 9.67013, 9.67013 ], [ 5.707340000000001, 5.707340000000001, 9.818599999999996 ], [ 8.072900000000004, 3.341779999999999, 10.789669999999996 ], [ 3.341779999999999, 8.072900000000004, 10.789669999999996 ] ]

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

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

2024-11-01 00:00:00

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ 1.48176174, 0, 0 ], [ 0, 1.48176174, 0 ], [ 0, 0, 1.48176174 ] ]

-99.8111

[ 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 ]

[ [ -0.008007, 0.008007, 0.008007 ], [ 0.008007, -0.008007, 0.008007 ], [ 0.006153, 0.006153, 0.006153 ], [ -0.006153, -0.006153, 0.006153 ], [ -0.006153, 0.006153, -0.006153 ], [ 0.006153, -0.006153, -0.006153 ], [ 0.008007, 0.008007, -0.008007 ], [ -0.008007, -0.008007, -0.008007 ], [ -0.006909, 0, 0 ], [ 0.006909, 0, 0 ], [ 0, -0.006909, 0 ], [ 0, 0.006909, 0 ], [ -0.000246, -0.000246, 0.012004 ], [ 0.000246, 0.000246, 0.012004 ], [ 0, 0, -0.000438 ], [ 0.001922, 0.000611, 0.000611 ], [ -0.000611, -0.001922, 0.000611 ], [ 0.000611, 0.001922, 0.000611 ], [ -0.001922, -0.000611, 0.000611 ], [ 0, 0, -0.006909 ], [ -0.000246, 0.012004, -0.000246 ], [ 0.012004, -0.000246, -0.000246 ], [ -0.012004, 0.000246, -0.000246 ], [ 0.000246, -0.012004, -0.000246 ], [ 0.005941, -0.005941, -0.005941 ], [ -0.005941, 0.005941, -0.005941 ], [ -0.000611, 0.000611, -0.001922 ], [ 0.000611, -0.000611, -0.001922 ], [ 0, -0.000438, 0 ], [ -0.000438, 0, 0 ], [ 0.000438, 0, 0 ], [ 0, 0.000438, 0 ], [ 0.000611, 0.000611, 0.001922 ], [ -0.000611, -0.000611, 0.001922 ], [ -0.005941, -0.005941, 0.005941 ], [ 0.005941, 0.005941, 0.005941 ], [ 0.000246, 0.012004, 0.000246 ], [ -0.012004, -0.000246, 0.000246 ], [ 0.012004, 0.000246, 0.000246 ], [ -0.000246, -0.012004, 0.000246 ], [ 0, 0, 0.006909 ], [ -0.001922, 0.000611, -0.000611 ], [ 0.000611, -0.001922, -0.000611 ], [ -0.000611, 0.001922, -0.000611 ], [ 0.001922, -0.000611, -0.000611 ], [ 0, 0, 0.000438 ], [ 0.000246, -0.000246, -0.012004 ], [ -0.000246, 0.000246, -0.012004 ] ]

null

pbe

true

c5c8b2e6a0371ba1f311b42845e1abf6_215_Tl40Cd8

[ "Al", "Ce", "Sr" ]

3

ABC

AlCeSr

Al1 Ce1 Sr1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.775325, 3.775325 ], [ 3.775325, 0, 3.775325 ], [ 3.775325, 3.775325, 0 ] ]

oqmd-4200722

[ [ 1.887659999999998, 1.887659999999998, 1.887659999999998 ], [ 0, 0, 0 ], [ 5.662990000000002, 5.662989999999998, 5.662989999999998 ] ]

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

[ "Al", "Ce", "Sr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.81485, 0, 0 ], [ 0, 0.81485, 0 ], [ 0, 0, 0.81485 ] ]

-8.97123

[ 0, 0.001, -0.001 ]

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

0.001265

null

pbe

false

aedca6ae973d1ce7bc40d80c43f25275_216_Sr1Ce1Al1

[ "Cd", "Ce", "K", "S" ]

12

A3BCD

CdCeKS3

Cd1 Ce1 K1 S3

4

[ 1, 1, 1 ]

3

[ [ 2.12322, -7.172549, 0 ], [ 2.12322, 7.172549, 0 ], [ 0, 0, 11.164909 ] ]

oqmd-4594854

[ [ 2.12322, -0.5382399999999943, 2.791219999999999 ], [ 2.12322, 0.5382399999999942, 8.373680000000004 ], [ 0, 0, 0 ], [ 0, 0, 5.582449999999996 ], [ 2.12322, 3.501289999999997, 2.791219999999999 ], [ 2.12322, -3.501289999999997, 8.373680000000004 ], [ 2.12322, -1.861739999999999, 0.6716800000000005 ], [ 2.123219999999999, -6.175829999999999, 2.791219999999999 ], [ 2.12322, -1.861739999999999, 4.910769999999999 ], [ 2.12322, 1.8617399999999984, 6.254140000000002 ], [ 2.123219999999999, 6.175829999999999, 8.373680000000004 ], [ 2.12322, 1.8617399999999984, 10.493230000000006 ] ]

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

[ "Cd", "Cd", "Ce", "Ce", "K", "K", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 8.01855, 0, 0 ], [ 0, 4.66128, 0 ], [ 0, 0, 9.0076 ] ]

-54.8127

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

[ [ 0, 0.021774, 0 ], [ 0, -0.021774, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.009969, 0 ], [ 0, 0.009969, 0 ], [ 0, 0.019713, 0.012763 ], [ 0, -0.000688, 0 ], [ 0, 0.019713, -0.012763 ], [ 0, -0.019713, 0.012763 ], [ 0, 0.000688, 0 ], [ 0, -0.019713, -0.012763 ] ]

-0.004429

null

pbe

false

6f9a201a19339e2d4e499c445ac373d5_63_K2Ce2Cd2S6

[ "Mg", "Mn", "Sb", "Sc" ]

4

ABCD

MgMnSbSc

Mg1 Mn1 Sb1 Sc1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.41597, 3.41597 ], [ 3.41597, 0, 3.41597 ], [ 3.41597, 3.41597, 0 ] ]

oqmd-2245708

[ [ 0, 0, 0 ], [ 5.1239500000000024, 5.1239500000000024, 5.1239500000000024 ], [ 1.7079800000000027, 1.7079800000000027, 1.7079800000000027 ], [ 3.41597, 3.41597, 3.41597 ] ]

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

[ "Mg", "Mn", "Sb", "Sc" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 8.23473, 0, 0 ], [ 0, 8.23473, 0 ], [ 0, 0, 8.23473 ] ]

-21.0438

[ -0.026, 3.255, 0.003, -0.315 ]

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

2.90569

null

pbe

false

deb16fc5ad8e792e5c730a638aecbba4_216_Mg1Sc1Mn1Sb1

[ "Gd", "Rh", "Y" ]

8

A2BC

GdRh2Y

Gd1 Rh2 Y1

3

[ 1, 1, 1 ]

3

[ [ 4.366260514, 0, 0 ], [ 0, 5.622204712, 0 ], [ 0, 0, 6.961622054 ] ]

oqmd-9784156

[ [ 0, 0.63022, 1.25711 ], [ 0, 4.99199, 4.73792 ], [ 0, 3.32082, 0.30247 ], [ 2.18313, 0.5152000000000001, 3.1803699999999995 ], [ 0, 2.3013899999999996, 3.78328 ], [ 2.18313, 5.10701, 6.661180000000001 ], [ 2.18313, 3.43805, 2.22165 ], [ 2.18313, 2.184159999999999, 5.70246 ] ]

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

[ "Gd", "Gd", "Rh", "Rh", "Rh", "Rh", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 7.10694296, 0, 0 ], [ 0, 8.45885849, 0 ], [ 0, 0, 8.57721552 ] ]

-57.4913

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

[ [ 0, 0.0058, 0.008495 ], [ 0, -0.0058, 0.008495 ], [ 0, -0.017212, -0.012763 ], [ 0, -0.005976, 0.010568 ], [ 0, 0.017212, -0.012763 ], [ 0, 0.005976, 0.010568 ], [ 0, 0.009191, -0.0063 ], [ 0, -0.009191, -0.0063 ] ]

-0.018458

null

pbe

false

5f02bc376fbec988d560338e9c11e938_26_Gd2Y2Rh4

[ "Ge", "Ir", "Y" ]

5

A2B2C

Ge2Ir2Y

Ge2 Ir2 Y1

3

[ 1, 1, 1 ]

3

[ [ 2.94228, -2.94228, 0 ], [ 2.94228, 2.94228, 0 ], [ -2.94228, 0, 5.182367 ] ]

oqmd-4483699

[ [ 2.9422799999999993, 1.0216687451782221e-16, 1.2490600000000016 ], [ -1.0401058724406544e-16, 5.200529362203273e-17, 3.933310000000002 ], [ 1.4711399999999997, -1.47114, 2.5911899999999997 ], [ 1.4711399999999997, 1.47114, 2.5911899999999997 ], [ 0, 0, 0 ] ]

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

[ "Ge", "Ge", "Ir", "Ir", "Y" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 0.95424, 0, 0 ], [ 0, 0.95424, 0 ], [ 0, 0, -0.9429 ] ]

-37.1786

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.063091 ], [ 0, 0, -0.063091 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000846

null

pbe

true

b958d72a7a9281d233c6f8ebad46894d_139_Y1Ge2Ir2

[ "O", "Sb", "Sm", "Y" ]

10

A6B2CD

O6SbSm2Y

O6 Sb1 Sm2 Y1

4

[ 1, 1, 1 ]

3

[ [ 5.300048474, 0, 0 ], [ -0.589000494, 5.29081246, 0 ], [ -2.508507766, -2.177938676, 5.239983541 ] ]

oqmd-8712137

[ [ 3.78881, 1.4472000000000005, 0.8644700000000001 ], [ 1.16583, 1.6592199999999997, 1.28881 ], [ 3.1675700000000004, 3.99048, 1.3034 ], [ -0.9650299999999998, -0.8776100000000001, 3.93658 ], [ 1.0367100000000002, 1.45365, 3.95118 ], [ -1.5862700000000003, 1.665669999999999, 4.37551 ], [ 2.35552, 2.6454099999999996, 0 ], [ -0.45401999999999976, 2.78832, 2.6011 ], [ 2.65656, 0.32454999999999984, 2.6388800000000003 ], [ 0, 0, 0 ] ]

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

[ "O", "O", "O", "O", "O", "O", "Sb", "Sm", "Sm", "Y" ]

2024-11-01 00:00:00

[ 0.6, 0.1, 0.2, 0.1 ]

[ [ 56.0927886, 18.41103428, -19.46650271 ], [ 18.41103428, 55.42452794, -12.55495047 ], [ -19.46650271, -12.55495047, 49.28693879 ] ]

-74.9542

[ 0.001, 0, 0, 0, 0, 0.001, -0.001, 0.004, 0.004, 0 ]

[ [ -0.011223, 0.015001, 0.019314 ], [ -0.008646, -0.030539, 0.007206 ], [ 0.007642, -0.008955, -0.035793 ], [ -0.007642, 0.008955, 0.035793 ], [ 0.008646, 0.030539, -0.007206 ], [ 0.011223, -0.015001, -0.019314 ], [ 0, 0, 0 ], [ 0.026708, 0.041922, -0.026765 ], [ -0.026708, -0.041922, 0.026765 ], [ 0, 0, 0 ] ]

0.028567

null

pbe

true

3843597577f674c51c8b78868fe27e09_2_Sm2Y1Sb1O6

[ "Fe", "Zr" ]

8

A3B

Fe3Zr

Fe3 Zr1

2

[ 1, 1, 1 ]

3

[ [ 5.498441, 0, 0 ], [ -2.74922, 4.761789, 0 ], [ 0, 0, 4.252024 ] ]

oqmd-1991961

[ [ 3.1596487604764087e-15, 1.4083099999999975, 1.0630100000000022 ], [ 1.5295900000000011, 4.057629999999999, 1.0630100000000022 ], [ -1.529579999999999, 4.057629999999999, 1.0630100000000022 ], [ 4.278809999999998, 0.7041600000000006, 3.189019999999999 ], [ 1.219639999999998, 0.7041600000000006, 3.189019999999999 ], [ 2.749219999999997, 3.353480000000002, 3.189019999999999 ], [ 2.7492199999999984, 1.5872600000000017, 1.0630100000000022 ], [ -4.525404115883432e-16, 3.174530000000002, 3.189019999999999 ] ]

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

[ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.75, 0.25 ]

[ [ 1.95577, 0, 0 ], [ 0, 1.95577, 0 ], [ 0, 0, 1.17614 ] ]

-66.7574

[ 2.08, 1.949, 2.119, 2.119, 1.949, 2.08, -0.313, -0.313 ]

[ [ 0, -0.041255, 0 ], [ 0.035728, 0.020627, 0 ], [ -0.035728, 0.020627, 0 ], [ 0.035728, -0.020627, 0 ], [ -0.035728, -0.020627, 0 ], [ 0, 0.041255, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

11.6163

null

pbe

true

b38c04140fc3e1264fd62c8925114c59_194_Zr2Fe6

[ "Ag", "Au", "Si" ]

3

ABC

AgAuSi

Ag1 Au1 Si1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.02111, 3.02111 ], [ 3.02111, 0, 3.02111 ], [ 3.02111, 3.02111, 0 ] ]

oqmd-3047604

[ [ 1.510559999999998, 1.510559999999998, 1.510559999999998 ], [ 4.531669999999998, 4.531669999999998, 4.531669999999998 ], [ 0, 0, 0 ] ]

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

[ "Ag", "Au", "Si" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 14.88247, 0, 0 ], [ 0, 14.88247, 0 ], [ 0, 0, 14.88247 ] ]

-11.2701

[ 0, 0, 0 ]

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

null

pbe

true

8a01c0facd72f590aeba33cca046754d_216_Si1Ag1Au1

[ "Cs", "F", "Sn" ]

7

A4B2C

Cs2F4Sn

Cs2 F4 Sn1

3

[ 1, 1, 1 ]

3

[ [ -2.31560706, 2.31560706, 7.332161841 ], [ 2.31560706, -2.31560706, 7.332161841 ], [ 2.31560706, 2.31560706, -7.332161841 ] ]

oqmd-5719966

[ [ 3.3315879937751424e-17, -3.3315879937751424e-17, 5.15256 ], [ 1.0540964625741872e-16, -1.0540964625741872e-16, 9.51176 ], [ 5.851155984697722e-18, -5.851155984697722e-18, 2.36507 ], [ -7.165052347724621e-17, 7.165052347724621e-17, 12.29925 ], [ -2.4962635533488418e-17, 2.31561, 1.1304798271658815e-16 ], [ 2.31561, -2.4962635533488418e-17, 1.1304798271658815e-16 ], [ 0, 0, 0 ] ]

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

[ "Cs", "Cs", "F", "F", "F", "F", "Sn" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ [ 39.72524426, 0, 0 ], [ 0, 39.72524426, 0 ], [ 0, 0, 39.97945866 ] ]

-30.7009

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

[ [ 0, 0, 0.010938 ], [ 0, 0, -0.010938 ], [ 0, 0, 0.059661 ], [ 0, 0, -0.059661 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

3ae4aeda668f0d69ee3b40be0ca3a56f_139_Cs2Sn1F4

[ "B", "Nd", "W" ]

6

A4BC

B4NdW

B4 Nd1 W1

3

[ 1, 1, 1 ]

3

[ [ 3.133467866, 0, 0 ], [ -1.566733933, 2.713662774, 0 ], [ 0, 0, 7.493891832 ] ]

oqmd-5881103

[ [ 1.5667299999999995, 0.90455, 2.1383999999999994 ], [ 1.5046042865484228e-17, 1.80911, 2.1383999999999994 ], [ 1.5667299999999995, 0.90455, 5.355489999999999 ], [ 1.5046042865484228e-17, 1.80911, 5.355489999999999 ], [ 0, 0, 0 ], [ 0, 0, 3.74695 ] ]

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

[ "B", "B", "B", "B", "Nd", "W" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 9.01127265, 0, 0 ], [ 0, 9.01127265, 0 ], [ 0, 0, 12.91929607 ] ]

-46.4742

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

[ [ 0, 0, -0.023605 ], [ 0, 0, -0.023605 ], [ 0, 0, 0.023605 ], [ 0, 0, 0.023605 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.001697

null

pbe

true

62cd963a87224b7b1a00769fd4534764_191_Nd1B4W1

[ "Cr", "Ge", "Lu" ]

4

A2BC

CrGe2Lu

Cr1 Ge2 Lu1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.340835, 3.340835 ], [ 3.340835, 0, 3.340835 ], [ 3.340835, 3.340835, 0 ] ]

oqmd-3429952

[ [ 1.6704200000000031, 1.6704200000000031, 1.6704200000000031 ], [ 0, 0, 0 ], [ 5.011260000000003, 5.011260000000003, 5.011260000000003 ], [ 3.34084, 3.34084, 3.34084 ] ]

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

[ "Cr", "Ge", "Ge", "Lu" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 4.88659, 0, 0 ], [ 0, 4.88659, 0 ], [ 0, 0, 4.88659 ] ]

-22.7621

[ 0, 0, 0, 0 ]

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

3.00037

null

pbe

false

589ac3a0c20a6191ce7feee4c6f9552c_216_Lu1Cr1Ge2

[ "Hg", "O", "S" ]

16

A2BC

Hg2OS

Hg2 O1 S1

3

[ 1, 1, 1 ]

3

[ [ 6.116472, 0, 0 ], [ 0, 3.797064, 0 ], [ 0, 0, 14.240545 ] ]

oqmd-3257476

[ [ 1.1691899999999975, 2.847799999999999, 1.3046299999999995 ], [ 4.216700000000003, 0.9492600000000012, 2.560920000000006 ], [ 1.1584600000000014, 0.9492600000000012, 4.559350000000006 ], [ 4.227429999999999, 2.847799999999999, 5.815640000000004 ], [ 1.8890400000000027, 0.9492600000000012, 8.42491 ], [ 4.958010000000001, 2.847799999999999, 9.681190000000004 ], [ 1.89978, 2.847799999999999, 11.679620000000002 ], [ 4.947279999999998, 0.9492600000000012, 12.935910000000002 ], [ 1.8292900000000003, 0.9492600000000012, 2.461590000000007 ], [ 4.887530000000002, 0.9492600000000012, 4.658680000000004 ], [ 1.22894, 2.847799999999999, 9.58187 ], [ 4.287180000000002, 2.847799999999999, 11.77895 ], [ 4.713339999999998, 2.847799999999999, 0.8823500000000003 ], [ 1.6551000000000022, 2.847799999999999, 6.2379299999999995 ], [ 4.4613700000000005, 0.9492600000000012, 8.002620000000004 ], [ 1.4031299999999984, 0.9492600000000012, 13.358199999999997 ] ]

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

[ "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "O", "O", "O", "O", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 10.47263, 0, 0 ], [ 0, 10.2543, 0 ], [ 0, 0, 10.64363 ] ]

-40.2733

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

[ [ -0.019278, 0, -0.005539 ], [ -0.007453, 0, -0.020601 ], [ -0.007453, 0, 0.020601 ], [ -0.019278, 0, 0.005539 ], [ 0.019278, 0, -0.005539 ], [ 0.007453, 0, -0.020601 ], [ 0.007453, 0, 0.020601 ], [ 0.019278, 0, 0.005539 ], [ -0.011825, 0, -0.004611 ], [ -0.011825, 0, 0.004611 ], [ 0.011825, 0, -0.004611 ], [ 0.011825, 0, 0.004611 ], [ -0.00499, 0, 0.000832 ], [ -0.00499, 0, -0.000832 ], [ 0.00499, 0, 0.000832 ], [ 0.00499, 0, -0.000832 ] ]

null

pbe

true

0072ce55018f8b60f680f624229e906d_62_Hg8S4O4

[ "K", "Na", "O" ]

6

ABC

KNaO

K1 Na1 O1

3

[ 1, 1, 1 ]

3

[ [ 4.234211127, 0, 0 ], [ 0, 4.234211127, 0 ], [ 0, 0, 6.003864734 ] ]

oqmd-6521168

[ [ 0, 0, 1.5009699999999997 ], [ 0, 0, 4.5029 ], [ 2.11711, 2.11711, 1.5009699999999997 ], [ 2.11711, 2.11711, 4.5029 ], [ 0, 2.11711, 0 ], [ 2.11711, 0, 3.00193 ] ]

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

[ "K", "K", "Na", "Na", "O", "O" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 25.09988129, 0, 0 ], [ 0, 25.09988129, 0 ], [ 0, 0, 23.88297145 ] ]

-20.8855

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

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

null

pbe

false

670d1efce4ed8149d23b79d4dbe9e1e4_131_K2Na2O2

[ "Li", "Mg", "Sn" ]

12

A4BC

LiMgSn4

Li1 Mg1 Sn4

3

[ 1, 1, 1 ]

3

[ [ -3.459967584, 3.459967584, 6.179635978 ], [ 3.459967584, -3.459967584, 6.179635978 ], [ 3.459967584, 3.459967584, -6.179635978 ] ]

oqmd-5843462

[ [ 0, 0, 0 ], [ -9.94948092939604e-17, 9.94948092939604e-17, 6.17964 ], [ -4.97474046469802e-17, 4.97474046469802e-17, 3.08982 ], [ 2.1844598776444616e-16, -2.1844598776444616e-16, 9.26945 ], [ 2.36226, -1.0977, 4.639160000000001 ], [ 2.36226, -1.0977, 7.720110000000002 ], [ 2.36226, 1.0977, -1.54048 ], [ 2.36226, 1.0977, 1.5404799999999996 ], [ 1.0976999999999997, 2.3622600000000005, 4.639160000000001 ], [ 1.0976999999999997, 2.3622600000000005, 7.72011 ], [ 1.0977, 4.557669999999999, -1.54048 ], [ 1.0976999999999997, 4.55767, 1.540480000000001 ] ]

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

[ "Li", "Li", "Mg", "Mg", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 2.7495991, 0, 0 ], [ 0, 2.7495991, 0 ], [ 0, 0, 0.48911399 ] ]

-39.9304

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.012015, -0.012015, 0.003809 ], [ -0.012015, -0.012015, -0.003809 ], [ -0.012015, 0.012015, 0.003809 ], [ -0.012015, 0.012015, -0.003809 ], [ 0.012015, -0.012015, 0.003809 ], [ 0.012015, -0.012015, -0.003809 ], [ 0.012015, 0.012015, 0.003809 ], [ 0.012015, 0.012015, -0.003809 ] ]

null

pbe

false

ed2cb3cf4287dadc4e7822a9068af175_140_Li2Mg2Sn8

[ "Ca", "Eu", "Ir", "Mg" ]

8

A4B2CD

CaEuIr2Mg4

Ca1 Eu1 Ir2 Mg4

4

[ 1, 1, 1 ]

3

[ [ 8.126508836, 0, 0 ], [ 0, 2.13521536, 5.200307687 ], [ 0, -2.13521536, 5.200307687 ] ]

oqmd-9829864

[ [ 0, -1.945079547982453e-16, 9.825810000000002 ], [ 4.06325, -6.69848025758714e-18, 0.57781 ], [ 0, -2.7604426686474948e-17, 2.43114 ], [ 4.06325, -9.97104647812194e-17, 7.96689 ], [ 2.5056, 1.732923837010546e-17, 3.5101 ], [ 5.62091, 1.732923837010546e-17, 3.5101 ], [ 1.52014, -9.353553626677921e-17, 6.89031 ], [ 6.60637, -9.353553626677921e-17, 6.89031 ] ]

[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]

[ "Ca", "Eu", "Ir", "Ir", "Mg", "Mg", "Mg", "Mg" ]

2024-11-01 00:00:00

[ 0.125, 0.125, 0.25, 0.5 ]

[ [ 1.43792399, 0, 0 ], [ 0, 3.89177212, 0 ], [ 0, 0, 3.57297881 ] ]

-30.8591

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

[ [ 0, 0, 0.003814 ], [ 0, 0, -0.015005 ], [ 0, 0, 0.005398 ], [ 0, 0, 0.004028 ], [ 0.005881, 0, 0.014261 ], [ -0.005881, 0, 0.014261 ], [ -0.027629, 0, -0.013379 ], [ 0.027629, 0, -0.013379 ] ]

-0.00623

null

pbe

false

40bf2e1e152c35157066fa31f1ff1b28_38_Ca1Eu1Mg4Ir2

[ "Cd", "Mg", "Mn", "Zn" ]

4

ABCD

CdMgMnZn

Cd1 Mg1 Mn1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.252213, 3.252213 ], [ 3.252213, 0, 3.252213 ], [ 3.252213, 3.252213, 0 ] ]

oqmd-3272024

[ [ 3.252210000000001, 3.252210000000001, 3.252210000000001 ], [ 1.6261000000000017, 1.6261000000000017, 1.6261000000000017 ], [ 4.87832, 4.87832, 4.87832 ], [ 0, 0, 0 ] ]

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

[ "Cd", "Mg", "Mn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.28205, 0, 0 ], [ 0, 9.28205, 0 ], [ 0, 0, 9.28205 ] ]

-12.4615

[ 0, 0, 0, 0 ]

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

3.55799

null

pbe

false

34149c22297add6a522039e6f5fa729e_216_Mg1Mn1Zn1Cd1

[ "In", "Na", "Nd", "Te" ]

12

A3BCD

InNaNdTe3

In1 Na1 Nd1 Te3

4

[ 1, 1, 1 ]

3

[ [ 2.248337006, -7.653847698, 0 ], [ 2.248337006, 7.653847698, 0 ], [ 0, 0, 11.595247051 ] ]

oqmd-7484456

[ [ 2.24834, -7.30957, 2.89881 ], [ 2.2483399999999993, 7.309569999999998, 8.69644 ], [ 2.24834, 3.5262499999999988, 2.89881 ], [ 2.2483399999999993, -3.52625, 8.69644 ], [ 2.24834, -7.024767550556637e-16, 0 ], [ 2.24834, -7.024767550556637e-16, 5.79762 ], [ 2.24834, -5.448850000000001, 0.65063 ], [ 2.24834, -1.62492, 2.89881 ], [ 2.24834, -5.448850000000001, 5.14699 ], [ 2.2483399999999993, 5.448849999999998, 6.448259999999999 ], [ 2.24834, 1.6249199999999988, 8.69644 ], [ 2.2483399999999993, 5.448849999999998, 10.944610000000004 ] ]

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

[ "In", "In", "Na", "Na", "Nd", "Nd", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 2.96411288, 0, 0 ], [ 0, 3.66472317, 0 ], [ 0, 0, 3.21915035 ] ]

-46.2176

[ 0.001, 0.001, 0, 0, 0.002, 0.002, 0, 0.001, 0, 0, 0.001, 0 ]

[ [ 0, -0.036347, 0 ], [ 0, 0.036347, 0 ], [ 0, 0.015313, 0 ], [ 0, -0.015313, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.009846, -0.003194 ], [ 0, 0.007801, 0 ], [ 0, -0.009846, 0.003194 ], [ 0, 0.009846, -0.003194 ], [ 0, -0.007801, 0 ], [ 0, 0.009846, 0.003194 ] ]

0.029118

null

pbe

true

aa0d775ad4f1afc0a38a72ed400d2b5b_63_Na2Nd2In2Te6

[ "Ni", "Pr" ]

4

A3B

NiPr3

Ni1 Pr3

2

[ 1, 1, 1 ]

3

[ [ -2.328282, 2.328282, 5.220483 ], [ 2.328282, -2.328282, 5.220483 ], [ 2.328282, 2.328282, -5.220483 ] ]

oqmd-1990898

[ [ 0, 0, 0 ], [ -6.171601876106404e-17, 6.171601876106404e-17, 5.220479999999996 ], [ 1.193928606202365e-16, 2.3282800000000017, 2.610239999999998 ], [ 2.3282800000000017, 1.193928606202365e-16, 2.610239999999998 ] ]

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

[ "Ni", "Pr", "Pr", "Pr" ]

2024-11-01 00:00:00

[ 0.25, 0.75 ]

[ [ 0.16619, 0, 0 ], [ 0, 0.16619, 0 ], [ 0, 0, 0.77212 ] ]

-19.0664

[ -0.01, 0.002, 0.005, 0.005 ]

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

0.023258

null

pbe

true

f20ef621117a98b945f52736dd5ee16a_139_Pr3Ni1

[ "Mn", "O", "Se", "Sn" ]

16

ABCD

MnOSeSn

Mn1 O1 Se1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 6.04447, 0, 0 ], [ 0, 8.036041, 0 ], [ 0, 0, 7.385681 ] ]

oqmd-3540743

[ [ 1.449550000000002, 1.4199599999999972, 0.4304200000000003 ], [ 4.5949199999999975, 5.437980000000001, 3.262410000000003 ], [ 1.572679999999998, 6.6160900000000025, 4.123259999999999 ], [ 4.471780000000002, 2.598069999999998, 6.95526 ], [ 3.25333, 1.9827899999999985, 1.0811100000000011 ], [ 2.7911399999999995, 6.000810000000003, 2.611730000000001 ], [ 5.813369999999999, 6.053260000000001, 4.773950000000004 ], [ 0.23109999999999975, 2.035239999999997, 6.304570000000003 ], [ 5.934849999999999, 3.8328499999999983, 1.6871100000000026 ], [ 0.10962999999999994, 7.85089, 2.00573 ], [ 3.13187, 4.203179999999996, 5.379949999999997 ], [ 2.912599999999999, 0.18516, 5.69856 ], [ 1.7551799999999982, 5.80856, 0.8542400000000018 ], [ 4.2892800000000015, 1.7905400000000034, 2.8385899999999986 ], [ 1.2670500000000016, 2.2274800000000012, 4.547079999999997 ], [ 4.777419999999998, 6.245499999999998, 6.531440000000003 ] ]

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

[ "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "Se", "Se", "Se", "Se", "Sn", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 14.71835, 0, 0 ], [ 0, 14.30538, 0 ], [ 0, 0, 15.60497 ] ]

-93.2963

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

[ [ -0.034169, 0.007541, 0.016728 ], [ 0.034169, 0.007541, -0.016728 ], [ 0.034169, -0.007541, 0.016728 ], [ -0.034169, -0.007541, -0.016728 ], [ -0.015884, 0.010673, -0.002512 ], [ 0.015884, 0.010673, 0.002512 ], [ 0.015884, -0.010673, -0.002512 ], [ -0.015884, -0.010673, 0.002512 ], [ -0.001707, -0.013138, -0.022449 ], [ 0.001707, -0.013138, 0.022449 ], [ 0.001707, 0.013138, -0.022449 ], [ -0.001707, 0.013138, 0.022449 ], [ 0.008594, 0.007778, -0.020085 ], [ -0.008594, 0.007778, 0.020085 ], [ -0.008594, -0.007778, -0.020085 ], [ 0.008594, -0.007778, 0.020085 ] ]

19.9995

null

pbe

false

d43faf56ea4adfcd9b51c96fb593b4db_19_Mn4Sn4Se4O4

[ "Al", "Np" ]

4

AB

AlNp

Al1 Np1

2

[ 1, 1, 1 ]

3

[ [ 4.819032307, 0, 0 ], [ -2.409516153, 4.173404399, 0 ], [ 0, 0, 4.980140714 ] ]

oqmd-5383856

[ [ 0, 0, 0 ], [ 0, 0, 2.4900700000000024 ], [ 2.409520000000002, 1.39113, 1.24504 ], [ 7.09728553478597e-16, 2.782270000000002, 3.735110000000002 ] ]

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

[ "Al", "Al", "Np", "Np" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ -9.11617502, 0, 0 ], [ 0, -9.11617502, 0 ], [ 0, 0, -10.95579329 ] ]

-30.8015

[ -0.004, -0.011, 3.986, 3.986 ]

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

9.00726

null

pbe

true

853c2f2f26363e9a58c64ce8ab123a81_194_Np2Al2

[ "Ac", "As", "U" ]

3

ABC

AcAsU

Ac1 As1 U1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.690267, 3.690267 ], [ 3.690267, 0, 3.690267 ], [ 3.690267, 3.690267, 0 ] ]

oqmd-3250269

[ [ 0, 0, 0 ], [ 1.84513, 1.84513, 1.84513 ], [ 5.5353999999999965, 5.5353999999999965, 5.5353999999999965 ] ]

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

[ "Ac", "As", "U" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.71285, 0, 0 ], [ 0, 2.71285, 0 ], [ 0, 0, 2.71285 ] ]

-17.5351

[ 0, 0, 0 ]

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

5.44069

null

pbe

true

2351de48dbf5493f1630e4bcbb0cf4bc_216_Ac1U1As1

[ "Mn", "Nb", "W" ]

7

A3B2C2

Mn2Nb2W3

Mn2 Nb2 W3

3

[ 1, 1, 1 ]

3

[ [ -6.072874, 2.981313, 2.981313 ], [ -2.981313, 2.981313, 6.072874 ], [ -2.981313, 6.072874, 2.981313 ] ]

oqmd-3010116

[ [ -3.0241000000000025, 3.0241000000000025, 3.0241000000000025 ], [ -9.10071, 9.10071, 9.10071 ], [ -0.06962999999999993, 0.06962999999999994, 0.06962999999999994 ], [ -5.9394000000000045, 5.939400000000004, 5.9394000000000045 ], [ -4.479549999999998, 4.4795500000000015, 4.4795500000000015 ], [ -7.489660000000005, 7.489660000000005, 7.489660000000005 ], [ -10.516760000000003, 10.516760000000003, 10.51676 ] ]

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

[ "Mn", "Mn", "Nb", "Nb", "W", "W", "W" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]

[ [ 17.24885, -1.34951, -1.34951 ], [ -1.34951, 17.24885, 1.34951 ], [ -1.34951, 1.34951, 17.24885 ] ]

-73.6251

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

[ [ 0.00402, -0.00402, -0.00402 ], [ 0.004857, -0.004857, -0.004857 ], [ -0.004158, 0.004158, 0.004158 ], [ 0.04605, -0.04605, -0.04605 ], [ -0.008282, 0.008282, 0.008282 ], [ -0.025445, 0.025445, 0.025445 ], [ -0.017041, 0.017041, 0.017041 ] ]

0.002955

null

pbe

false

e2b7be21ae596d842f245e6764ce7c8d_160_Mn2Nb2W3

[ "Ba", "In", "Pt", "Zn" ]

5

A2BCD

BaInPt2Zn

Ba1 In1 Pt2 Zn1

4

[ 1, 1, 1 ]

3

[ [ -2.242697595, 2.242697595, 5.805369108 ], [ 2.242697595, -2.242697595, 5.805369108 ], [ 2.242697595, 2.242697595, -5.805369108 ] ]

oqmd-6493125

[ [ 0, 0, 0 ], [ -8.039357189064938e-17, 2.2427000000000006, 2.9026800000000006 ], [ 2.8457933463830945e-17, -2.8457933463830945e-17, 4.43962 ], [ -6.909464581276108e-17, 6.909464581276108e-17, 7.17112 ], [ 2.2427000000000006, -8.039357189064938e-17, 2.9026800000000006 ] ]

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

[ "Ba", "In", "Pt", "Pt", "Zn" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -0.23172174, 0, 0 ], [ 0, -0.23172174, 0 ], [ 0, 0, 3.24978499 ] ]

-21.2298

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.01941 ], [ 0, 0, -0.01941 ], [ 0, 0, 0 ] ]

-0.005847

null

pbe

true

7b9fd918af966d32da67bb63b1ac35b2_119_Ba1Zn1In1Pt2

[ "Eu", "Ho", "N", "O" ]

8

ABCD

EuHoNO

Eu1 Ho1 N1 O1

4

[ 1, 1, 1 ]

3

[ [ -1.90626, -3.301737, 0 ], [ 0, 0, 5.61426 ], [ -5.940464, 3.429727, 0 ] ]

oqmd-3691388

[ [ -2.0015908558809463, 1.1556185175716895, 2.6665300000000016 ], [ -3.938878943157691, 2.2741118305033745, 5.4736600000000015 ], [ -1.9131, -1.0966300000000009, 5.555720000000003 ], [ -5.933630000000001, 1.224610000000001, 2.7486 ], [ -1.852631747345636, 1.0696169735105718, 5.110489999999998 ], [ -4.087830551693423, 2.3601090444395973, 2.3033599999999987 ], [ -1.8260499999999973, -1.1468899999999995, 2.1289199999999986 ], [ -6.0206800000000005, 1.2748800000000018, 4.936040000000001 ] ]

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

[ "Eu", "Eu", "Ho", "Ho", "N", "N", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 21.14861, -0.87153, 0 ], [ -0.87153, 20.14222, 0 ], [ 0, 0, 17.71675 ] ]

-57.3346

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

[ [ -0.007532, 0.004349, -0.037025 ], [ 0.007532, -0.004349, -0.037025 ], [ -0.016993, 0.009811, -0.050011 ], [ 0.016993, -0.009811, -0.050011 ], [ -0.003079, 0.001777, 0.038361 ], [ 0.003079, -0.001777, 0.038361 ], [ -0.014713, 0.008495, 0.048675 ], [ 0.014713, -0.008495, 0.048675 ] ]

0.000611

null

pbe

false

aaf542b6ca611b7f40d8665a1614ebc6_26_Eu2Ho2N2O2

[ "As", "Dy", "I" ]

5

A2B2C

AsDy2I2

As1 Dy2 I2

3

[ 1, 1, 1 ]

3

[ [ 4.17306524, 0, 0 ], [ -2.08653262, 3.61398051, 0 ], [ 0, 0, 11.332226752 ] ]

oqmd-5322019

[ [ 0, 0, 0 ], [ 2.08653, 1.20466, 1.5338699999999963 ], [ 1.0835133191300114e-16, 2.40932, 9.79836 ], [ 1.0835133191300114e-16, 2.40932, 3.5497800000000046 ], [ 2.08653, 1.20466, 7.782450000000003 ] ]

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

[ "As", "Dy", "Dy", "I", "I" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.4 ]

[ [ 2.34466028, 0, 0 ], [ 0, 2.34466028, 0 ], [ 0, 0, 2.2253193 ] ]

-24.305

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.009931 ], [ 0, 0, -0.009931 ], [ 0, 0, 0.016775 ], [ 0, 0, -0.016775 ] ]

-0.000311

null

pbe

true

6efbb54a0e4c17bded0743a2116eef74_164_Dy2As1I2

[ "La", "Nd", "O", "Se", "Sm" ]

11

A4B3C2DE

LaNd2O4Se3Sm

La1 Nd2 O4 Se3 Sm1

5

[ 1, 1, 1 ]

3

[ [ 8.461045878, 0, 0 ], [ 0, 2.0076722, 6.438881341 ], [ 0, -2.0076722, 6.438881341 ] ]

oqmd-6135136

[ [ 0, -1.6897919345981242e-18, 0.19883 ], [ 2.24036, 3.598485420816801e-17, 8.80623 ], [ 6.22069, 3.598485420816801e-17, 8.80623 ], [ 2.19761, 1.0687273043174298e-17, 1.11679 ], [ 6.26344, 1.0687273043174298e-17, 1.11679 ], [ 4.23052, -4.813930855944213e-17, 7.551519999999999 ], [ 0, -8.031272574441867e-17, 7.948019999999999 ], [ 4.23052, 2.5162191494660577e-17, 4.05957 ], [ 1.26358, 5.4977597563910444e-17, 4.54173 ], [ 7.19747, 5.4977597563910444e-17, 4.54173 ], [ 4.23052, -1.738243635990918e-20, 0.02346 ] ]

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

[ "La", "Nd", "Nd", "O", "O", "O", "O", "Se", "Se", "Se", "Sm" ]

2024-11-01 00:00:00

[ 0.09090909090909093, 0.18181818181818185, 0.3636363636363637, 0.2727272727272727, 0.09090909090909093 ]

[ [ 22.65067902, 0, 0 ], [ 0, 24.05972165, 0 ], [ 0, 0, 23.79942777 ] ]

-80.1238

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

[ [ 0, 0, -0.013888 ], [ -0.008177, 0, -0.01031 ], [ 0.008177, 0, -0.01031 ], [ 0.004173, 0, -0.012363 ], [ -0.004173, 0, -0.012363 ], [ 0, 0, 0.014929 ], [ 0, 0, -0.011828 ], [ 0, 0, 0.001161 ], [ -0.005342, 0, 0.00501 ], [ 0.005342, 0, 0.00501 ], [ 0, 0, 0.044953 ] ]

0.006303

null

pbe

true

555449ced965d1ea37c54619ffee35d8_38_La1Nd2Sm1Se3O4

[ "Cu", "Gd", "In" ]

8

A2BC

CuGdIn2

Cu1 Gd1 In2

3

[ 1, 1, 1 ]

3

[ [ 2.257399901, -10.165046363, 0 ], [ 2.257399901, 10.165046363, 0 ], [ 0, 0, 3.971166561 ] ]

oqmd-9754821

[ [ 2.2574, -1.7614600000000005, 1.98558 ], [ 2.2574, 1.7614600000000005, 1.98558 ], [ 2.2574, -7.403359999999999, 0 ], [ 2.2573999999999996, 7.40336, 0 ], [ 2.2574, -1.7531916798990906e-16, 0 ], [ 0, 0, 1.98558 ], [ 2.2574, -4.287569999999999, 1.98558 ], [ 2.2574, 4.28757, 1.98558 ] ]

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

[ "Cu", "Cu", "Gd", "Gd", "In", "In", "In", "In" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 7.57015142, 0, 0 ], [ 0, 10.1394286, 0 ], [ 0, 0, 7.53677526 ] ]

-30.1488

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

[ [ 0, 0.047436, 0 ], [ 0, -0.047436, 0 ], [ 0, 0.022457, 0 ], [ 0, -0.022457, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.03281, 0 ], [ 0, 0.03281, 0 ] ]

0.006062

null

pbe

true

d4b9a6208b9075f1cd5f85bd1aee8f75_65_Gd2In4Cu2

[ "Li", "Ru" ]

6

A2B

LiRu2

Li1 Ru2

2

[ 1, 1, 1 ]

3

[ [ 0, 3.592896977, 3.592896977 ], [ 3.592896977, 0, 3.592896977 ], [ 3.592896977, 3.592896977, 0 ] ]

oqmd-6592351

[ [ 0, 0, 0 ], [ 1.7964500000000003, 1.7964500000000003, 1.7964500000000003 ], [ 2.69467, 2.69467, 4.49112 ], [ 2.69467, 4.49112, 2.69467 ], [ 4.49112, 2.69467, 2.69467 ], [ 4.49112, 4.49112, 4.49112 ] ]

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

[ "Li", "Li", "Ru", "Ru", "Ru", "Ru" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 10.47719592, 0, 0 ], [ 0, 10.47719592, 0 ], [ 0, 0, 10.47719592 ] ]

-37.693

[ -0.001, -0.001, 0.071, 0.081, 0.032, 0.068 ]

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

0.28644

null

pbe

false

21823969c29a4b1b3908b5a34aec0ed6_227_Li2Ru4

[ "Cs", "S", "U" ]

12

A3B2C

Cs2S3U

Cs2 S3 U1

3

[ 1, 1, 1 ]

3

[ [ 6.624758163, -4.647366253, 0 ], [ 6.624758163, 4.647366253, 0 ], [ -0.035360697, 0, 7.326494671 ] ]

oqmd-9176274

[ [ 8.709360000000002, -1.4396600000000006, 1.8139 ], [ 4.52248, -1.43966, 1.84934 ], [ 8.691680000000002, 1.4396600000000004, 5.477150000000001 ], [ 4.5047999999999995, 1.43966, 5.51259 ], [ 1.7909199999999996, -0.009559999999999944, 0.00373 ], [ 6.61592, 1.37118, 1.83162 ], [ 11.44092, -0.009560000000000323, 3.659510000000001 ], [ 1.77324, 0.009559999999999971, 3.66698 ], [ 6.59824, -1.3711800000000005, 5.49487 ], [ 11.423239999999998, 0.009560000000000035, 7.322759999999999 ], [ 6.61592, 3.881460000000001, 1.83162 ], [ 6.59824, -3.88146, 5.49487 ] ]

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

[ "Cs", "Cs", "Cs", "Cs", "S", "S", "S", "S", "S", "S", "U", "U" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ [ 2.13155975, 0, 0.02982054 ], [ 0, 2.12809699, 0 ], [ 0.02982054, 0, 0.85816791 ] ]

-66.7563

[ 0.002, 0.002, 0.002, 0.002, -0.053, -0.046, -0.053, -0.053, -0.046, -0.053, 2.002, 2.002 ]

[ [ 0.001686, -0.014818, -0.001772 ], [ -0.001686, -0.014818, 0.001772 ], [ 0.001686, 0.014818, -0.001772 ], [ -0.001686, 0.014818, 0.001772 ], [ -0.038107, 0.002216, -0.000491 ], [ 0, -0.011331, 0 ], [ 0.038107, 0.002216, 0.000491 ], [ -0.038107, -0.002216, -0.000491 ], [ 0, 0.011331, 0 ], [ 0.038107, -0.002216, 0.000491 ], [ 0, 0.056953, 0 ], [ 0, -0.056953, 0 ] ]

4.0015

null

pbe

true

0204173de9e4bbfc77e4592e608f3181_15_Cs4U2S6

[ "I", "S", "Te", "V" ]

12

A2B2CD

IS2Te2V

I1 S2 Te2 V1

4

[ 1, 1, 1 ]

3

[ [ 6.395519082, 0, 0 ], [ -1.638404316, 7.718965166, 0 ], [ -1.676592699, -2.033222101, 7.556526677 ] ]

oqmd-6269962

[ [ 3.139059999999999, 2.9587999999999997, 3.68971 ], [ -0.05854000000000015, 2.7269400000000004, 3.866809999999999 ], [ -1.0644272129401484e-16, 1.69485, 0.6418899999999998 ], [ 3.1984599999999994, 0.14446000000000006, 1.8127899999999997 ], [ -0.11792999999999976, 5.54128, 5.74373 ], [ 3.0805199999999986, 3.99089, 6.9146399999999995 ], [ 1.551079999999999, 5.615590000000001, 0.92889 ], [ -1.6307200000000002, 6.24331, 1.7614299999999998 ], [ 4.711239999999998, -0.55757, 5.795099999999999 ], [ 1.5294499999999993, 0.07014999999999981, 6.6276399999999995 ], [ 4.79152095344558, -0.000204491939592209, 0.0007599999999999999 ], [ -0.07259031771167496, -2.0330185031745067, 7.55577 ] ]

[{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "I", "I", "S", "S", "S", "S", "Te", "Te", "Te", "Te", "V", "V" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.3333333333333333, 0.16666666666666666 ]

[ [ 1.83493593, -0.11647847, -0.18568825 ], [ -0.11647847, 3.20031096, 0.6481942 ], [ -0.18568825, 0.6481942, 3.76295695 ] ]

-52.7654

[ 0.002, 0.002, -0.022, -0.022, -0.022, -0.022, -0.012, -0.011, -0.011, -0.012, 0.625, 0.625 ]

[ [ -0.000231, -0.009101, 0.008463 ], [ 0.000231, 0.009101, -0.008463 ], [ 0.016533, 0.000082, 0.005249 ], [ 0.013534, 0.005675, -0.001697 ], [ -0.013534, -0.005675, 0.001697 ], [ -0.016533, -0.000082, -0.005249 ], [ 0.001055, -0.016712, 0.022899 ], [ -0.0008, -0.028951, -0.002747 ], [ 0.0008, 0.028951, 0.002747 ], [ -0.001055, 0.016712, -0.022899 ], [ -0.004369, -0.01311, 0.00314 ], [ 0.004369, 0.01311, -0.00314 ] ]

1.15521

null

pbe

false

9de9db60e74868816fd92cf2548c876b_2_V2Te4S4I2

[ "Lu", "Sn", "Sr" ]

4

A2BC

LuSnSr2

Lu1 Sn1 Sr2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.133895318, 3.133895318 ], [ 3.133895318, 0, 3.133895318 ], [ 3.133895318, 3.133895318, 0 ] ]

oqmd-5670989

[ [ 3.1338999999999992, 3.1338999999999992, 3.1338999999999992 ], [ 4.700839999999998, 4.700839999999998, 4.700839999999998 ], [ 0, 0, 0 ], [ 1.5669500000000027, 1.5669500000000027, 1.5669500000000027 ] ]

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

[ "Lu", "Sn", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 980.62283974, 0, 0 ], [ 0, 980.62283974, 0 ], [ 0, 0, 980.62283974 ] ]

-0.179544

[ 0.003, 0, 0.001, 0.001 ]

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

0.013194

null

pbe

true

1248bac5504fc139e58af1c24ef58266_216_Sr2Lu1Sn1

[ "Mn", "O", "Yb" ]

10

A3BC

MnO3Yb

Mn1 O3 Yb1

3

[ 1, 1, 1 ]

3

[ [ 2.764277, -1.595955, -4.932722 ], [ -2.764277, -1.595955, -4.932722 ], [ 0, 3.191912, -4.932722 ] ]

oqmd-2606468

[ [ 4.78222393171514e-18, -7.030553629691316e-16, -3.699539999999999 ], [ -1.3910152679694227e-16, 8.581500816471732e-16, -11.098620000000002 ], [ 0.8616000000000007, -1.6995799999999994, -6.165899999999996 ], [ -1.0410800000000018, -1.59596, -8.632259999999999 ], [ -1.9026799999999988, 0.10361999999999956, -6.165899999999997 ], [ 1.9026799999999993, -0.10361999999999937, -8.632260000000004 ], [ 1.0410800000000011, 1.59596, -6.165900000000003 ], [ -0.8616000000000003, 1.6995799999999994, -8.632260000000004 ], [ 0, 0, 0 ], [ 9.56444786343028e-18, -1.4061107259382632e-15, -7.399079999999998 ] ]

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

[ "Mn", "Mn", "O", "O", "O", "O", "O", "O", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.2, 0.6, 0.2 ]

[ [ 56.40618, 0, 0 ], [ 0, 56.40615, -0.00001 ], [ 0, -0.00001, 88.74077 ] ]

-66.9779

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.006574, -0.011386, 0 ], [ -0.013147, 0, 0 ], [ -0.006574, 0.011386, 0 ], [ 0.006574, -0.011386, 0 ], [ 0.013147, 0, 0 ], [ 0.006574, 0.011386, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

5.99752

null

pbe

false

a9bb54941c5bae21b0937b228ecb1936_167_Yb2Mn2O6

[ "Bi", "Ir", "Mn", "Pd" ]

4

ABCD

BiIrMnPd

Bi1 Ir1 Mn1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.262402, 3.262402 ], [ 3.262402, 0, 3.262402 ], [ 3.262402, 3.262402, 0 ] ]

oqmd-3243601

[ [ 0, 0, 0 ], [ 1.6312099999999985, 1.6312099999999985, 1.6312099999999985 ], [ 4.893610000000001, 4.893610000000001, 4.893610000000001 ], [ 3.262400000000002, 3.262400000000002, 3.262400000000002 ] ]

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

[ "Bi", "Ir", "Mn", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 8.73656, 0, 0 ], [ 0, 8.73656, 0 ], [ 0, 0, 8.73656 ] ]

-26.3015

[ 0, 0, 0, 0 ]

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

3.88489

null

pbe

false

f18ec756f1c108a015a041df80b661b8_216_Mn1Bi1Ir1Pd1

[ "C", "Hg", "Lu", "Tm" ]

8

ABCD

CHgLuTm

C1 Hg1 Lu1 Tm1

4

[ 1, 1, 1 ]

3

[ [ 3.531333607, 0, 0 ], [ -1.765666804, 3.058224613, 0 ], [ 0, 0, 15.48549869 ] ]

oqmd-6837193

[ [ 0, 0, 7.7322 ], [ 0, 0, 15.474949999999998 ], [ 1.7656700000000003, 1.01941, 3.87975 ], [ 2.1483438579818522e-16, 2.03882, 11.6225 ], [ 2.1483438579818522e-16, 2.03882, 6.423949999999999 ], [ 1.7656700000000003, 1.01941, 14.1667 ], [ 2.1483438579818522e-16, 2.03882, 1.32099 ], [ 1.7656700000000003, 1.01941, 9.06374 ] ]

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

[ "C", "C", "Hg", "Hg", "Lu", "Lu", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.86665447, 0, 0 ], [ 0, 3.86665447, 0 ], [ 0, 0, 0.53120803 ] ]

-40.4507

[ 0.006, 0.007, 0.065, 0.065, 0.172, 0.181, 0.229, 0.219 ]

[ [ 0, 0, -0.014071 ], [ 0, 0, -0.014071 ], [ 0, 0, 0.033485 ], [ 0, 0, 0.033485 ], [ 0, 0, 0.004663 ], [ 0, 0, 0.004663 ], [ 0, 0, -0.024077 ], [ 0, 0, -0.024077 ] ]

1.41152

null

pbe

true

cc11553300acd8a6bb43a51708aeb471_186_Tm2Lu2Hg2C2

[ "Mg", "Pd", "Pr", "Sc" ]

8

A4B2CD

Mg4Pd2PrSc

Mg4 Pd2 Pr1 Sc1

4

[ 1, 1, 1 ]

3

[ [ 4.130506794, 0, 0 ], [ 0, 2.160029822, 5.350594641 ], [ 0, -2.160029822, 5.350594641 ] ]

oqmd-6761672

[ [ 1.3584599999999998, -2.9376670711112212e-18, 3.82598 ], [ 2.77205, -2.9376670711112212e-18, 3.82598 ], [ 1.32203, -3.5648754673381386e-17, 6.84728 ], [ 2.80848, -3.5648754673381386e-17, 6.84728 ], [ 0, 7.536070927366983e-18, 2.62056 ], [ 0, -8.529632607340765e-17, 7.12006 ], [ 0, -3.784894078077701e-19, 1.3802800000000002 ], [ 0, 2.1483005723418942e-16, 10.33733 ] ]

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

[ "Mg", "Mg", "Mg", "Mg", "Pd", "Pd", "Pr", "Sc" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 2543.89351397, 0, 0 ], [ 0, 1699.17727228, 0 ], [ 0, 0, 8260.62064449 ] ]

134.304

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

[ [ -6.764869, 0, 10.187831 ], [ 6.764869, 0, 10.187831 ], [ 4.515705, 0, -4.487597 ], [ -4.515705, 0, -4.487597 ], [ 0, 0, 278.515529 ], [ 0, 0, 9.394849 ], [ 0, 0, -248.615854 ], [ 0, 0, -50.694994 ] ]

0.00186

null

pbe

true

91910e079adb43aecae08982bc465f40_38_Pr1Mg4Sc1Pd2

[ "C", "Cl", "H", "N", "O", "S" ]

84

A6B5C3D3E3F

C3Cl3H6NO5S3

C3 Cl3 H6 N1 O5 S3

6

[ 1, 1, 1 ]

3

[ [ 8.968241684, 0, 0 ], [ -4.109639586, 8.813751161, 0 ], [ -0.00058477, -0.001159028, 13.64794307 ] ]

oqmd-6920901

[ [ 1.9277899999999992, 0.50789, 0.72262 ], [ 0.22488999999999984, 5.41027, 1.35047 ], [ 6.19212, 2.9944299999999995, 3.02868 ], [ 4.13429, 7.404129999999999, 3.79899 ], [ 2.28013, 1.0025599999999997, 5.475 ], [ -0.12885999999999934, 4.9145699999999986, 6.100810000000001 ], [ 4.98688, 3.8980199999999994, 7.54713 ], [ 2.57788, 7.81003, 8.17295 ], [ 0.72373, 1.40846, 9.84895 ], [ -1.3340999999999998, 5.81816, 10.61926 ], [ 4.63312, 3.40233, 12.29747 ], [ 2.9302300000000003, 8.3047, 12.92533 ], [ 3.8895399999999993, 3.43882, 0.21731000000000003 ], [ -1.5250499999999996, 5.70392, 1.24518 ], [ 0.5514900000000004, 3.96301, 2.26288 ], [ -1.504709999999999, 8.36875, 4.56267 ], [ 0.5305499999999999, 1.2969099999999998, 5.58264 ], [ 1.83187, 7.845529999999999, 6.606259999999999 ], [ 3.02615, 0.96706, 7.04168 ], [ 4.327469999999999, 7.515689999999999, 8.0653 ], [ 6.36273, 0.44384, 9.08527 ], [ 4.30652, 4.84958, 11.38507 ], [ 6.383069999999999, 3.10868, 12.40277 ], [ 0.9684800000000002, 5.3737699999999995, 13.43063 ], [ 1.0816000000000003, 1.2004199999999998, 0.68011 ], [ 2.82729, 0.9661300000000002, 1.14095 ], [ -2.4642499999999994, 8.41415, 1.26936 ], [ 5.333189999999999, 2.9018499999999996, 2.35644 ], [ 7.074579999999999, 2.51725, 2.58734 ], [ 6.386110000000001, 4.03127, 3.31368 ], [ 4.32823, 8.44099, 3.5138800000000003 ], [ 5.016440000000001, 6.927569999999999, 4.24133 ], [ 3.2746799999999996, 7.31141, 4.47037 ], [ -0.4089499999999999, 4.00724, 5.55345 ], [ 0.76971, 5.375039999999999, 5.68286 ], [ -0.9761899999999996, 5.605839999999999, 6.144230000000001 ], [ 5.83421, 3.2067499999999995, 7.503710000000001 ], [ 4.08831, 3.437549999999999, 7.965080000000001 ], [ 5.266959999999998, 4.80535, 8.0945 ], [ 1.58333, 1.5011799999999995, 9.17758 ], [ -0.1584199999999999, 1.88503, 9.40662 ], [ 0.52979, 0.3716100000000001, 10.13406 ], [ -1.5280899999999995, 4.781319999999999, 10.33426 ], [ -2.2165599999999994, 6.29534, 11.0606 ], [ -0.4751799999999998, 5.910749999999999, 11.2915 ], [ 7.32227, 0.39844, 12.378580000000005 ], [ 2.0307300000000006, 7.84646, 12.506999999999998 ], [ 3.776419999999999, 7.612169999999999, 12.96783 ], [ 2.35919, 7.32279, 1.74937 ], [ 4.414189999999999, 2.9146, 5.07622 ], [ 0.44383, 5.89799, 8.57172 ], [ 2.49882, 1.4898, 11.89857 ], [ 5.389199999999999, 0.65637, 0.96302 ], [ 4.776889999999999, 6.708, 1.34168 ], [ 7.8181, 0.6742799999999999, 1.49611 ], [ 3.3385600000000006, 5.17206, 2.6700499999999994 ], [ 2.92382, 2.13692, 3.0728 ], [ 0.8677999999999997, 6.545420000000001, 3.752380000000001 ], [ 5.393319999999999, 0.7633799999999998, 4.15689 ], [ 5.762890000000002, 5.08096, 5.327930000000001 ], [ 6.83118, 2.29864, 5.48661 ], [ 3.3336699999999997, 5.06195, 5.86219 ], [ 1.5243400000000005, 3.75064, 7.78575 ], [ -1.97316, 6.5139499999999995, 8.16133 ], [ -0.90487, 3.73163, 8.320010000000002 ], [ -0.5352999999999999, 8.04921, 9.49105 ], [ 3.9902200000000008, 2.26717, 9.89556 ], [ 1.9341999999999997, 6.67568, 10.57514 ], [ 1.5194599999999996, 3.640540000000001, 10.9779 ], [ -2.960079999999999, 8.13831, 12.151830000000002 ], [ 0.08112999999999973, 2.10459, 12.30626 ], [ -0.5311899999999995, 8.15623, 12.68493 ], [ 6.675709999999999, 0.01697, 0.90848 ], [ 3.755749999999999, 6.506759999999999, 2.34185 ], [ 0.7511700000000002, 7.024750000000001, 2.36894 ], [ 2.8066599999999995, 2.61661, 4.45573 ], [ 5.81123, 2.09787, 4.485360000000001 ], [ 4.6208, 4.422419999999999, 5.91678 ], [ 0.23721000000000095, 4.3901699999999995, 7.73116 ], [ -0.9532100000000002, 6.71473, 9.162580000000002 ], [ 2.05136, 6.195979999999999, 9.19222 ], [ 4.106849999999999, 1.7878399999999997, 11.279 ], [ 1.10227, 2.30583, 11.30609 ], [ -1.81769, 8.795619999999998, 12.73947 ] ]

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

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "N", "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", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.14285714285714285, 0.2857142857142857, 0.047619047619047616, 0.23809523809523808, 0.14285714285714285 ]

[ [ 24.29724319, -0.64152535, 0.08514213 ], [ -0.64152535, 24.18955009, 0.05638916 ], [ 0.08514213, 0.05638916, 24.86012603 ] ]

-427.828

[ 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, 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 ]

[ [ -0.00715, -0.008591, 0.044814 ], [ -0.000639, 0.002161, 0.007479 ], [ 0.009458, 0.033108, -0.037362 ], [ 0.008534, 0.031182, 0.032623 ], [ -0.000407, 0.003423, -0.007452 ], [ -0.002703, 0.009128, -0.046337 ], [ 0.002703, -0.009128, 0.046337 ], [ 0.000407, -0.003423, 0.007452 ], [ -0.008534, -0.031182, -0.032623 ], [ -0.009458, -0.033108, 0.037362 ], [ 0.000639, -0.002161, -0.007479 ], [ 0.00715, 0.008591, -0.044814 ], [ -0.000895, 0.018055, 0.025015 ], [ -0.019472, -0.008393, -0.007208 ], [ -0.009083, -0.043587, 0.009797 ], [ -0.008939, -0.044492, -0.012937 ], [ -0.020837, -0.007262, 0.005139 ], [ -0.000935, 0.016335, -0.027716 ], [ 0.000935, -0.016335, 0.027716 ], [ 0.020837, 0.007262, -0.005139 ], [ 0.008939, 0.044492, 0.012937 ], [ 0.009083, 0.043587, -0.009797 ], [ 0.019472, 0.008393, 0.007208 ], [ 0.000895, -0.018055, -0.025015 ], [ 0.01634, -0.011007, 0.015836 ], [ -0.018835, -0.021135, 0.006053 ], [ 0.004808, 0.012939, -0.013225 ], [ 0.031914, 0.016254, 0.001447 ], [ -0.01171, 0.020047, 0.018013 ], [ 0.004733, -0.003023, -0.004856 ], [ 0.004578, -0.004938, 0.004843 ], [ -0.008723, 0.018252, -0.016085 ], [ 0.032432, 0.01548, -0.003704 ], [ -0.000489, 0.002685, 0.008007 ], [ -0.018849, -0.021707, -0.00703 ], [ 0.018248, -0.015424, -0.018349 ], [ -0.018248, 0.015424, 0.018349 ], [ 0.018849, 0.021707, 0.00703 ], [ 0.000489, -0.002685, -0.008007 ], [ -0.032432, -0.01548, 0.003704 ], [ 0.008723, -0.018252, 0.016085 ], [ -0.004578, 0.004938, -0.004843 ], [ -0.004733, 0.003023, 0.004856 ], [ 0.01171, -0.020047, -0.018013 ], [ -0.031914, -0.016254, -0.001447 ], [ -0.004808, -0.012939, 0.013225 ], [ 0.018835, 0.021135, -0.006053 ], [ -0.01634, 0.011007, -0.015836 ], [ 0.009196, -0.003596, 0.00629 ], [ 0.015454, -0.004104, -0.008213 ], [ -0.015454, 0.004104, 0.008213 ], [ -0.009196, 0.003596, -0.00629 ], [ -0.012164, 0.004177, -0.007269 ], [ 0.00076, 0.011862, 0.00508 ], [ 0.040392, 0.019738, 0.005306 ], [ -0.021794, 0.005994, 0.016046 ], [ 0.002402, -0.005894, 0.020085 ], [ 0.000424, -0.001496, -0.03672 ], [ -0.020166, 0.009971, -0.016884 ], [ 0.009562, -0.002488, 0.013174 ], [ 0.00759, 0.012655, -0.000656 ], [ 0.019313, -0.014547, 0.01228 ], [ -0.019313, 0.014547, -0.01228 ], [ -0.00759, -0.012655, 0.000656 ], [ -0.009562, 0.002488, -0.013174 ], [ 0.020166, -0.009971, 0.016884 ], [ -0.000424, 0.001496, 0.03672 ], [ -0.002402, 0.005894, -0.020085 ], [ 0.021794, -0.005994, -0.016046 ], [ -0.040392, -0.019738, -0.005306 ], [ -0.00076, -0.011862, -0.00508 ], [ 0.012164, -0.004177, 0.007269 ], [ -0.021953, 0.01721, -0.0136 ], [ 0.01267, -0.03833, -0.020034 ], [ -0.02168, -0.013505, 0.015053 ], [ -0.028072, -0.008114, -0.001138 ], [ 0.001919, -0.044215, 0.01945 ], [ -0.0239, 0.066076, -0.021899 ], [ 0.0239, -0.066076, 0.021899 ], [ -0.001919, 0.044215, -0.01945 ], [ 0.028072, 0.008114, 0.001138 ], [ 0.02168, 0.013505, -0.015053 ], [ -0.01267, 0.03833, 0.020034 ], [ 0.021953, -0.01721, 0.0136 ] ]

null

pbe

false

5b7c3b5a2975a3b7c9e35a2797177030_14_H24C12S12N4Cl12O20

[ "Ga", "Rb", "Sc", "Se" ]

12

A3BCD

GaRbScSe3

Ga1 Rb1 Sc1 Se3

4

[ 1, 1, 1 ]

3

[ [ 2.173765454, -7.530406859, 0 ], [ 2.173765454, 7.530406859, 0 ], [ 0, 0, 10.615980085 ] ]

oqmd-7404118

[ [ 2.17377, -7.14174, 2.6539999999999995 ], [ 2.17377, 7.14174, 7.961989999999999 ], [ 2.17377, 3.8095500000000007, 2.6539999999999995 ], [ 2.17377, -3.809550000000001, 7.961989999999999 ], [ 2.17377, 1.2257014787843404e-16, 0 ], [ 2.17377, 1.2257014787843404e-16, 5.30799 ], [ 2.17377, -5.781, 0.5766099999999998 ], [ 2.17377, -0.8644600000000006, 2.6539999999999995 ], [ 2.17377, -5.781, 4.73138 ], [ 2.17377, 5.781, 5.8846 ], [ 2.17377, 0.8644600000000003, 7.961989999999999 ], [ 2.17377, 5.781, 10.03938 ] ]

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

[ "Ga", "Ga", "Rb", "Rb", "Sc", "Sc", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 2.28032211, 0, 0 ], [ 0, 2.94341601, 0 ], [ 0, 0, 2.24279976 ] ]

-55.1017

[ 0.013, 0.013, 0, 0, 0.189, 0.188, -0.004, -0.006, -0.003, -0.003, -0.006, -0.004 ]

[ [ 0, -0.041359, 0 ], [ 0, 0.041359, 0 ], [ 0, -0.0118, 0 ], [ 0, 0.0118, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.021568, -0.005649 ], [ 0, -0.025183, 0 ], [ 0, -0.021568, 0.005649 ], [ 0, 0.021568, -0.005649 ], [ 0, 0.025183, 0 ], [ 0, 0.021568, 0.005649 ] ]

0.513647

null

pbe

false

d2e8f5bcfc3fe25d059d789c5a242325_63_Rb2Sc2Ga2Se6

[ "Ag", "Al", "Y" ]

3

ABC

AgAlY

Ag1 Al1 Y1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.304904, 3.304904 ], [ 3.304904, 0, 3.304904 ], [ 3.304904, 3.304904, 0 ] ]

oqmd-3616427

[ [ 0, 0, 0 ], [ 1.6524499999999989, 1.6524499999999989, 1.6524499999999989 ], [ 4.95735, 4.95735, 4.9573500000000035 ] ]

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

[ "Ag", "Al", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 10.36899, 0, 0 ], [ 0, 10.36899, 0 ], [ 0, 0, 10.36899 ] ]

-13.6312

[ 0, 0, 0 ]

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

0.013909

null

pbe

true

4372eee46da358e9bcfccb54e090e005_216_Y1Al1Ag1

[ "Cd", "Dy", "S" ]

8

A4B3C

Cd4DyS3

Cd4 Dy1 S3

3

[ 1, 1, 1 ]

3

[ [ -2.903632739, 2.903632739, 5.720438036 ], [ 2.903632739, -2.903632739, 5.720438036 ], [ 2.903632739, 2.903632739, -5.720438036 ] ]

oqmd-6334824

[ [ -2.0782502488778362e-17, 2.0782502488778362e-17, 3.1259600000000005 ], [ -1.8047060206751403e-16, 1.8047060206751403e-16, 8.31492 ], [ 1.1069595794204884e-16, 2.9036299999999997, 2.018053278292943e-16 ], [ 2.9036299999999997, 1.1069595794204884e-16, 2.018053278292943e-16 ], [ 0, 0, 0 ], [ 4.0826054599554906e-17, -4.0826054599554906e-17, 5.72044 ], [ -1.1134864698298246e-16, 2.90363, 2.86022 ], [ 2.90363, -1.1134864698298246e-16, 2.86022 ] ]

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

[ "Cd", "Cd", "Cd", "Cd", "Dy", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.5, 0.125, 0.375 ]

[ [ 14.543949, 0, 0 ], [ 0, 14.543949, 0 ], [ 0, 0, 14.02785935 ] ]

-20.4337

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

[ [ 0, 0, 0.089735 ], [ 0, 0, -0.089735 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000129

null

pbe

true

0bd16757afc87b324c6c8e57e5a15822_139_Dy1Cd4S3

[ "Be", "Cr", "K", "Rh" ]

4

ABCD

BeCrKRh

Be1 Cr1 K1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.248032, 3.248032 ], [ 3.248032, 0, 3.248032 ], [ 3.248032, 3.248032, 0 ] ]

oqmd-2971663

[ [ 4.872049999999999, 4.872049999999999, 4.872049999999999 ], [ 0, 0, 0 ], [ 1.6240199999999985, 1.6240199999999985, 1.6240199999999985 ], [ 3.2480300000000004, 3.2480300000000004, 3.2480300000000004 ] ]

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

[ "Be", "Cr", "K", "Rh" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.35926, 0, 0 ], [ 0, 0.35926, 0 ], [ 0, 0, 0.35926 ] ]

-17.419

[ 0, 0, 0, 0 ]

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

4.4764

null

pbe

false

46293cda4ba7c72fc46423bcff79a208_216_K1Be1Cr1Rh1

[ "Cr", "Dy", "O", "Tb" ]

18

A6BCD

CrDyO6Tb

Cr1 Dy1 O6 Tb1

4

[ 1, 1, 1 ]

3

[ [ 5.312123243, 0, 0 ], [ -2.656061621, 4.600433676, 0 ], [ 0, 0, 9.287804378 ] ]

oqmd-8510078

[ [ 1.0739527115497095e-16, 3.06696, 2.32195 ], [ 2.65606, 1.53348, 6.96585 ], [ 0, 0, 0 ], [ 0, 0, 4.6439 ], [ -0.70464, 1.73757, 1.2625999999999995 ], [ 1.5036100000000003, 3.12141, 1.2625999999999995 ], [ -0.7989600000000003, 4.34189, 1.2625999999999995 ], [ 0.7046399999999999, 1.73757, 3.3813 ], [ -1.5036099999999997, 3.12141, 3.3813 ], [ 0.7989600000000001, 4.34189, 3.3813 ], [ 1.8571, 0.25854, 5.906499999999999 ], [ 4.15967, 1.47902, 5.906499999999999 ], [ 1.9514200000000008, 2.86287, 5.906499999999999 ], [ 3.4550200000000006, 0.25854, 8.0252 ], [ 1.15246, 1.47902, 8.0252 ], [ 3.3607100000000005, 2.86287, 8.0252 ], [ 2.65606, 1.53348, 2.32195 ], [ 1.0739527115497095e-16, 3.06696, 6.96585 ] ]

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

[ "Cr", "Cr", "Dy", "Dy", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.1111111111111111, 0.6666666666666666, 0.1111111111111111 ]

[ [ 78.03567745, 0, 0 ], [ 0, 78.03567745, 0 ], [ 0, 0, 43.41711702 ] ]

-134.072

[ -0.008, -0.008, 0, 0, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.018763, 0.037158, -0.00255 ], [ -0.041561, -0.00233, -0.00255 ], [ 0.022798, -0.034828, -0.00255 ], [ -0.018763, 0.037158, 0.00255 ], [ 0.041561, -0.00233, 0.00255 ], [ -0.022798, -0.034828, 0.00255 ], [ 0.022798, 0.034828, -0.00255 ], [ -0.041561, 0.00233, -0.00255 ], [ 0.018763, -0.037158, -0.00255 ], [ -0.022798, 0.034828, 0.00255 ], [ 0.041561, 0.00233, 0.00255 ], [ -0.018763, -0.037158, 0.00255 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.008268

null

pbe

false

239a6e65d2611fbee4ba5beb08876270_163_Tb2Dy2Cr2O12

[ "Cs", "Cu", "Gd", "Se" ]

12

A3BCD

CsCuGdSe3

Cs1 Cu1 Gd1 Se3

4

[ 1, 1, 1 ]

3

[ [ 9.744549235, 0, 0 ], [ 0, 4.135383024, 0 ], [ -3.841767438, 0, 9.352397591 ] ]

oqmd-9046847

[ [ 6.00994, 1.03385, 2.30368 ], [ -0.1071599999999999, 3.10154, 7.04872 ], [ 2.54115, 3.10154, 3.68381 ], [ 3.36163, 1.03385, 5.66858 ], [ 1.1447500000000002, 1.03385, 1.3330599999999997 ], [ 4.758039999999999, 3.10154, 8.01934 ], [ 3.14737, 3.10154, 1.3324599999999998 ], [ 8.87027, 3.10154, 1.5254 ], [ 1.3465199999999995, 1.03385, 4.28532 ], [ 4.556259999999999, 3.10154, 5.06708 ], [ -2.9674899999999997, 1.03385, 7.826999999999999 ], [ 2.75541, 1.03385, 8.01994 ] ]

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

[ "Cs", "Cs", "Cu", "Cu", "Gd", "Gd", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 3.259846, 0, 0.65054738 ], [ 0, 3.1842976, 0 ], [ 0.65054738, 0, 3.50471374 ] ]

-53.6704

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

[ [ -0.009231, 0, -0.008367 ], [ 0.009231, 0, 0.008367 ], [ -0.023261, 0, -0.003966 ], [ 0.023261, 0, 0.003966 ], [ 0.007659, 0, -0.006911 ], [ -0.007659, 0, 0.006911 ], [ 0.021758, 0, -0.041843 ], [ 0.019611, 0, -0.003406 ], [ 0.006099, 0, -0.017006 ], [ -0.006099, 0, 0.017006 ], [ -0.019611, 0, 0.003406 ], [ -0.021758, 0, 0.041843 ] ]

-0.005816

null

pbe

true

60bfe8323824851f038709b34ca3e81e_11_Cs2Gd2Cu2Se6

[ "Fe", "Li", "Rh", "Zn" ]

8

A4B2CD

FeLiRh4Zn2

Fe1 Li1 Rh4 Zn2

4

[ 1, 1, 1 ]

3

[ [ 4.227169747, 0, 0 ], [ 0, 4.227169747, 0 ], [ 0, 0, 5.975922858 ] ]

oqmd-6775812

[ [ 0, 0, 0 ], [ 2.11358, 2.11358, 2.98796 ], [ 2.11358, 0, 1.49189 ], [ 0, 2.11358, 1.49189 ], [ 2.11358, 0, 4.48403 ], [ 0, 2.11358, 4.48403 ], [ 2.11358, 2.11358, 0 ], [ 0, 0, 2.98796 ] ]

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

[ "Fe", "Li", "Rh", "Rh", "Rh", "Rh", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.125, 0.125, 0.5, 0.25 ]

[ [ 13.44608654, 0, 0 ], [ 0, 13.44608654, 0 ], [ 0, 0, 10.94738171 ] ]

-43.8254

[ 2.974, -0.011, 0.175, 0.2, 0.175, 0.2, -0.009, -0.005 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.051381 ], [ 0, 0, -0.051381 ], [ 0, 0, 0.051381 ], [ 0, 0, 0.051381 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.6802

null

pbe

false

b1942511a83991bc0350afa6ca7d0660_123_Li1Zn2Fe1Rh4

[ "S", "Ti" ]

6

A2B

STi2

S1 Ti2

2

[ 1, 1, 1 ]

3

[ [ 3.813315, 2.201619, 6.227118 ], [ -3.813315, 2.201619, 6.227118 ], [ 0, -4.403237, 6.227118 ] ]

oqmd-4457409

[ [ 2.1488960114049668e-17, -7.251633549528323e-16, 4.670329999999995 ], [ -7.237097207723214e-17, -1.002556778850335e-15, 9.340680000000006 ], [ -1.2825831987494588e-17, 2.458334008196039e-15, 7.005510000000004 ], [ 1.9066600000000016, 1.1008100000000025, 10.11907 ], [ -1.9066600000000016, 1.1008100000000025, 10.11907 ], [ 4.7786842402183484e-18, -2.2016199999999975, 10.11907 ] ]

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

[ "S", "S", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 1.48929, 0, 0 ], [ 0, 1.48929, 0 ], [ 0, 0, 1.48929 ] ]

-33.923

[ -0.091, -0.091, 2.058, 2.118, 2.022, 2.034 ]

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

10.599

null

pbe

false

6d64edea1392b6031059a7c3a096ec6c_227_Ti4S2

[ "Co", "Cr", "Lu" ]

4

A2BC

CoCr2Lu

Co1 Cr2 Lu1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.033196, 3.033196 ], [ 3.033196, 0, 3.033196 ], [ 3.033196, 3.033196, 0 ] ]

oqmd-3408339

[ [ 1.5165999999999993, 1.5165999999999993, 1.5165999999999993 ], [ 0, 0, 0 ], [ 4.549790000000001, 4.549790000000001, 4.549790000000001 ], [ 3.033190000000001, 3.033190000000001, 3.033190000000001 ] ]

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

[ "Co", "Cr", "Cr", "Lu" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 8.55269, 0, 0 ], [ 0, 8.55269, 0 ], [ 0, 0, 8.55269 ] ]

-29.1895

[ 0, 0, 0, 0 ]

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

0.2287

null

pbe

false

db5c56ff9ef87a58c54901b24d20f1b1_216_Lu1Cr2Co1

[ "Cs", "Si", "Te" ]

3

ABC

CsSiTe

Cs1 Si1 Te1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.84965, 3.84965 ], [ 3.84965, 0, 3.84965 ], [ 3.84965, 3.84965, 0 ] ]

oqmd-3040456

[ [ 1.9248300000000031, 1.9248300000000031, 1.9248300000000031 ], [ 0, 0, 0 ], [ 5.77447, 5.77447, 5.774469999999996 ] ]

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

[ "Cs", "Si", "Te" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.98991, 0.01798, 0.01798 ], [ 0.01798, 0.98991, 0.01798 ], [ 0.01798, 0.01798, 0.98991 ] ]

-8.48652

[ 0, 0, 0 ]

[ [ 0.00027, 0.00027, 0.00027 ], [ 0.000933, 0.000933, 0.000933 ], [ -0.001203, -0.001203, -0.001203 ] ]

null

pbe

false

eaa74c4fd576636fe569897af90833e0_216_Cs1Si1Te1

[ "La", "Mg", "Sn" ]

11

A6B3C2

La2Mg6Sn3

La2 Mg6 Sn3

3

[ 1, 1, 1 ]

3

[ [ 8.581754755, 0, 0 ], [ -4.290877378, 7.432017627, 0 ], [ 0, 0, 4.565004475 ] ]

oqmd-7776836

[ [ 4.29088, 2.477339999999999, 0 ], [ 1.5657385577720043e-16, 4.954679999999999, 0 ], [ 6.87747, 0, 0 ], [ 0.8521400000000001, 1.47596, 0 ], [ -3.4387328446537713, 5.95606, 0 ], [ 2.3773999999999997, 0, 2.2825000000000006 ], [ -1.1887006958508146, 2.05889, 2.2825000000000006 ], [ 3.1021800000000006, 5.373129999999999, 2.2825000000000006 ], [ 5.18674, 0, 2.2825000000000006 ], [ 1.6975100000000007, 2.9401699999999997, 2.2825000000000006 ], [ -2.593370806919011, 4.49185, 2.2825000000000006 ] ]

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

[ "La", "La", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.5454545454545454, 0.2727272727272727 ]

[ [ 2.7304494, 0, 0 ], [ 0, 2.7304494, 0 ], [ 0, 0, 2.02280086 ] ]

-35.4588

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.011734, 0, 0 ], [ -0.005867, -0.010162, 0 ], [ -0.005867, 0.010162, 0 ], [ -0.004457, 0, 0 ], [ 0.002229, -0.00386, 0 ], [ 0.002229, 0.00386, 0 ], [ -0.001907, 0, 0 ], [ 0.000954, 0.001652, 0 ], [ 0.000954, -0.001652, 0 ] ]

-0.002324

null

pbe

false

b7d853accfa7dad5b6bb68f7e217b63c_189_La2Mg6Sn3

[ "Cs", "Dy", "Pt" ]

3

ABC

CsDyPt

Cs1 Dy1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.511565, 3.511565 ], [ 3.511565, 0, 3.511565 ], [ 3.511565, 3.511565, 0 ] ]

oqmd-4673766

[ [ 0, 0, 0 ], [ 5.267350000000003, 5.267350000000003, 5.267350000000003 ], [ 1.7557799999999977, 1.7557799999999977, 1.7557799999999977 ] ]

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

[ "Cs", "Dy", "Pt" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.3844, 0, 0 ], [ 0, 5.3844, 0 ], [ 0, 0, 5.3844 ] ]

-8.97977

[ 0, 0.001, 0 ]

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

0.001216

null

pbe

true

31e576dd6ac556a1c0ff745d21256a48_216_Cs1Dy1Pt1

[ "Nb", "Si", "Tc" ]

6

ABC

NbSiTc

Nb1 Si1 Tc1

3

[ 1, 1, 1 ]

3

[ [ 3.20443596, 0, 0 ], [ 0, 3.20443596, 0 ], [ 0, 0, 8.806290739 ] ]

oqmd-6539764

[ [ 0, 1.60222, 0.84877 ], [ 1.60222, 0, 7.95752 ], [ 0, 1.60222, 3.702939999999999 ], [ 1.60222, 0, 5.10335 ], [ 1.60222, 0, 2.5328699999999995 ], [ 0, 1.60222, 6.27342 ] ]

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

[ "Nb", "Nb", "Si", "Si", "Tc", "Tc" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.13844352, 0, 0 ], [ 0, 6.13844352, 0 ], [ 0, 0, 11.6188119 ] ]

-54.4762

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

[ [ 0, 0, 0.03768 ], [ 0, 0, -0.03768 ], [ 0, 0, -0.014576 ], [ 0, 0, 0.014576 ], [ 0, 0, 0.011775 ], [ 0, 0, -0.011775 ] ]

0.004369

null

pbe

true

1e9a02f26c6a0c83d652d3829e9f5e19_129_Nb2Si2Tc2

[ "Au", "B", "Co", "Sc" ]

4

ABCD

AuBCoSc

Au1 B1 Co1 Sc1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.046662, 3.046662 ], [ 3.046662, 0, 3.046662 ], [ 3.046662, 3.046662, 0 ] ]

oqmd-2482739

[ [ 3.0466599999999993, 3.0466599999999993, 3.0466599999999993 ], [ 0, 0, 0 ], [ 4.569989999999999, 4.569989999999999, 4.569989999999999 ], [ 1.5233299999999996, 1.5233299999999996, 1.5233299999999996 ] ]

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

[ "Au", "B", "Co", "Sc" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.76846, 0, 0 ], [ 0, 17.76846, 0 ], [ 0, 0, 17.76846 ] ]

-22.406

[ 0.031, -0.012, 1.355, 0.022 ]

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

1.37839

null

pbe

true

3764e96b8ed20b431453f8c7bbddb204_216_Sc1Co1B1Au1

[ "B", "Cr", "Mg", "Ni" ]

4

ABCD

BCrMgNi

B1 Cr1 Mg1 Ni1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.830924, 2.830924 ], [ 2.830924, 0, 2.830924 ], [ 2.830924, 2.830924, 0 ] ]

oqmd-2101636

[ [ 0, 0, 0 ], [ 4.246390000000001, 4.246390000000001, 4.246390000000001 ], [ 2.830919999999999, 2.830919999999999, 2.830919999999999 ], [ 1.4154600000000026, 1.4154600000000026, 1.4154600000000026 ] ]

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

[ "B", "Cr", "Mg", "Ni" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -29.50863, 0, 0 ], [ 0, -29.50863, 0 ], [ 0, 0, -29.50863 ] ]

-21.8119

[ -0.128, 3.024, 0.016, 0.017 ]

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

3.00208

null

pbe

false

195266910795b604850499fb19aa74ca_216_Mg1Cr1Ni1B1

[ "Pm", "Sb", "Te" ]

8

A2BC

Pm2SbTe

Pm2 Sb1 Te1

3

[ 1, 1, 1 ]

3

[ [ 4.478669641, 0, 0 ], [ 0, 6.324791529, 0 ], [ 0, 0, 8.974773222 ] ]

oqmd-9418959

[ [ 2.23933, 3.1624000000000003, 1.06279 ], [ 0, 0, 3.27404 ], [ 2.23933, 3.1624000000000003, 5.70074 ], [ 0, 0, 7.91199 ], [ 2.23933, 0, 1.12425 ], [ 0, 3.1624000000000003, 7.85053 ], [ 0, 3.1624000000000003, 3.38772 ], [ 2.23933, 0, 5.58706 ] ]

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

[ "Pm", "Pm", "Pm", "Pm", "Sb", "Sb", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 3.28780618, 0, 0 ], [ 0, 2.60509902, 0 ], [ 0, 0, 3.03040905 ] ]

-44.25

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

[ [ 0, 0, -0.013689 ], [ 0, 0, -0.020895 ], [ 0, 0, 0.020895 ], [ 0, 0, 0.013689 ], [ 0, 0, 0.006246 ], [ 0, 0, -0.006246 ], [ 0, 0, -0.000177 ], [ 0, 0, 0.000177 ] ]

0.01157

null

pbe

true

4711c5a4bce229640dfd14b0c5c740ce_59_Pm4Sb2Te2

[ "B", "Br", "Cl" ]

8

A2BC

BBr2Cl

B1 Br2 Cl1

3

[ 1, 1, 1 ]

3

[ [ 6.5198205, 0, 0 ], [ 0, 7.615734845, 0 ], [ -3.238697902, 0, 5.830728515 ] ]

oqmd-5999395

[ [ 4.84606, 1.9039299999999997, 0.97441 ], [ -1.5649299999999997, 5.7118, 4.85632 ], [ 0.80137, 5.7118, 0.7286299999999999 ], [ -0.61764, 1.9039299999999997, 2.57034 ], [ 3.8987600000000007, 5.7118, 3.2603899999999997 ], [ 2.479750000000001, 1.9039299999999997, 5.1021 ], [ 3.10669, 1.9039299999999997, 1.07082 ], [ 0.17442999999999995, 5.7118, 4.75991 ] ]

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

[ "B", "B", "Br", "Br", "Br", "Br", "Cl", "Cl" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ -0.35145744, 0, 0.09679333 ], [ 0, 1.75567048, 0 ], [ 0.09679333, 0, 1.07909706 ] ]

-28.9589

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

[ [ -0.028829, 0, -0.00033 ], [ 0.028829, 0, 0.00033 ], [ 0.03738, 0, -0.030921 ], [ -0.035237, 0, -0.029097 ], [ 0.035237, 0, 0.029097 ], [ -0.03738, 0, 0.030921 ], [ 0.112455, 0, -0.007064 ], [ -0.112455, 0, 0.007064 ] ]

null

pbe

false

8b463f0ab572311f2372349d3249399b_11_B2Br4Cl2

[ "Si", "Sr", "Zn" ]

12

ABC

SiSrZn

Si1 Sr1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 7.64179213, 0, 0 ], [ 0, 4.529692539, 0 ], [ 0, 0, 7.676451476 ] ]

oqmd-5702728

[ [ 6.127600000000001, 1.13242, 0.72935 ], [ 2.3067100000000003, 1.13242, 3.10887 ], [ 5.33508, 3.39727, 4.56758 ], [ 1.51419, 3.39727, 6.947099999999999 ], [ 3.81678, 3.39727, 1.5331799999999998 ], [ 7.63768, 3.39727, 2.30504 ], [ 0.004110000000000001, 1.13242, 5.37141 ], [ 3.82501, 1.13242, 6.14327 ], [ 1.30369, 1.13242, 0.61777 ], [ 5.12459, 1.13242, 3.22045 ], [ 2.5172000000000003, 3.39727, 4.456 ], [ 6.338100000000001, 3.39727, 7.05868 ] ]

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

[ "Si", "Si", "Si", "Si", "Sr", "Sr", "Sr", "Sr", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.40649556, 0, 0 ], [ 0, 6.14240498, 0 ], [ 0, 0, 4.88623208 ] ]

-37.8866

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

[ [ 0.007787, 0, -0.012136 ], [ 0.007787, 0, 0.012136 ], [ -0.007787, 0, -0.012136 ], [ -0.007787, 0, 0.012136 ], [ -0.010418, 0, 0.015627 ], [ -0.010418, 0, -0.015627 ], [ 0.010418, 0, 0.015627 ], [ 0.010418, 0, -0.015627 ], [ 0.023741, 0, 0.028297 ], [ 0.023741, 0, -0.028297 ], [ -0.023741, 0, 0.028297 ], [ -0.023741, 0, -0.028297 ] ]

null

pbe

true

8ce47bf44f5c65f3a46f5c12a380cf1b_62_Sr4Zn4Si4

[ "As", "N", "O", "Pm" ]

5

A2BCD

AsN2OPm

As1 N2 O1 Pm1

4

[ 1, 1, 1 ]

3

[ [ 3.819266231, 0, 0 ], [ 0, 3.819266231, 0 ], [ 0, 0, 3.877013776 ] ]

oqmd-8132764

[ [ 0, 0, 1.93851 ], [ 1.9096299999999995, 0, 1.93851 ], [ 0, 1.9096299999999995, 1.93851 ], [ 0, 0, 0 ], [ 1.9096299999999995, 1.9096299999999995, 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": "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"]}]

[ "As", "N", "N", "O", "Pm" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 28.12750297, 0, 0 ], [ 0, 28.12750297, 0 ], [ 0, 0, 41.36952097 ] ]

-34.429

[ 0, 0, 0, 0, 0 ]

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

-0.001559

null

pbe

true

d8f3554130e553df7b95d542df74a308_123_Pm1As1N2O1

[ "In", "Se", "Y", "Zn" ]

24

A3BCD

InSe3YZn

In1 Se3 Y1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 9.964599845, 0, 0 ], [ 0, 4.160642364, 0 ], [ 0, 0, 15.614714867 ] ]

oqmd-5491309

[ [ 9.637369999999995, 1.0401599999999993, 2.939519999999996 ], [ 4.655070000000003, 1.0401599999999993, 4.867839999999997 ], [ 5.309529999999996, 3.1204799999999984, 10.746880000000004 ], [ 0.3272300000000003, 3.1204799999999984, 12.675200000000006 ], [ 8.298229999999997, 3.1204799999999984, 0.35583999999999993 ], [ 5.132379999999998, 1.0401599999999993, 1.6687200000000049 ], [ 1.9003400000000037, 3.1204799999999984, 3.233089999999992 ], [ 6.8826399999999985, 3.1204799999999984, 4.57427 ], [ 0.15008000000000032, 1.0401599999999993, 6.138640000000003 ], [ 3.315930000000002, 3.1204799999999984, 7.451520000000007 ], [ 6.6486699999999965, 1.0401599999999993, 8.163199999999994 ], [ 9.814519999999996, 3.1204799999999984, 9.476079999999998 ], [ 3.0819600000000005, 1.0401599999999993, 11.04045 ], [ 8.064260000000006, 1.0401599999999993, 12.381629999999992 ], [ 4.83222, 3.1204799999999984, 13.945999999999994 ], [ 1.666370000000002, 1.0401599999999993, 15.258879999999998 ], [ 3.2040200000000025, 3.1204799999999984, 0.7916199999999995 ], [ 8.186319999999997, 3.1204799999999984, 7.015740000000004 ], [ 1.7782800000000014, 1.0401599999999993, 8.598979999999996 ], [ 6.760579999999996, 1.0401599999999993, 14.823099999999997 ], [ 6.719860000000003, 3.1204799999999984, 2.187450000000001 ], [ 1.7375599999999989, 3.1204799999999984, 5.619909999999992 ], [ 8.22704, 1.0401599999999993, 9.994809999999994 ], [ 3.244739999999996, 1.0401599999999993, 13.42727 ] ]

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

[ "In", "In", "In", "In", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Y", "Y", "Y", "Y", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 7.45747982, 0, 0 ], [ 0, 3.53718315, 0 ], [ 0, 0, 3.18224203 ] ]

-107.794

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

[ [ 0.037529, 0, -0.024086 ], [ 0.037529, 0, 0.024086 ], [ -0.037529, 0, -0.024086 ], [ -0.037529, 0, 0.024086 ], [ 0.01365, 0, -0.029627 ], [ 0.002336, 0, 0.005368 ], [ 0.021562, 0, 0.007129 ], [ 0.021562, 0, -0.007129 ], [ 0.002336, 0, -0.005368 ], [ 0.01365, 0, 0.029627 ], [ -0.01365, 0, -0.029627 ], [ -0.002336, 0, 0.005368 ], [ -0.021562, 0, 0.007129 ], [ -0.021562, 0, -0.007129 ], [ -0.002336, 0, -0.005368 ], [ -0.01365, 0, 0.029627 ], [ 0.011616, 0, 0.001564 ], [ 0.011616, 0, -0.001564 ], [ -0.011616, 0, 0.001564 ], [ -0.011616, 0, -0.001564 ], [ -0.012639, 0, -0.024186 ], [ -0.012639, 0, 0.024186 ], [ 0.012639, 0, -0.024186 ], [ 0.012639, 0, 0.024186 ] ]

0.006787

null

pbe

true

08a5c84c8ba5c440c42c11fcf86d5bac_62_Y4Zn4In4Se12

[ "Hf", "Tm" ]

6

A2B

Hf2Tm

Hf2 Tm1

2

[ 1, 1, 1 ]

3

[ [ 0, 4.255215378, 4.255215378 ], [ 4.255215378, 0, 4.255215378 ], [ 4.255215378, 4.255215378, 0 ] ]

oqmd-6630309

[ [ 3.19141, 3.19141, 5.31902 ], [ 3.19141, 5.31902, 3.19141 ], [ 5.31902, 3.19141, 3.19141 ], [ 5.31902, 5.31902, 5.31902 ], [ 0, 0, 0 ], [ 2.12761, 2.12761, 2.12761 ] ]

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

[ "Hf", "Hf", "Hf", "Hf", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 5.82227922, 0, 0 ], [ 0, 5.82227922, 0 ], [ 0, 0, 5.82227922 ] ]

-46.8871

[ 0.524, 0.554, 0.695, 0.582, 0.439, 0.439 ]

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

4.61696

null

pbe

true

9b822b9320c809ce94fcbb8169496071_227_Tm2Hf4

[ "Ag", "Al", "Ca" ]

12

A7B3C2

Ag2Al7Ca3

Ag2 Al7 Ca3

3

[ 1, 1, 1 ]

3

[ [ 4.871525875, -2.813776916, 0 ], [ 4.871525875, 2.813776916, 0 ], [ -3.229074749, 0, 8.92801835 ] ]

oqmd-5640925

[ [ 3.248599999999997, -2.015865878113926e-17, 0.060610000000000025 ], [ 3.265370000000002, -8.593700994819207e-17, 8.867399999999996 ], [ 4.9085000000000045, 4.950573971007554e-17, 2.2055899999999977 ], [ 2.4345000000000017, -1.4363200000000005, 2.2083799999999956 ], [ 2.4345000000000017, 1.4363200000000005, 2.2083799999999956 ], [ 3.2569899999999983, -1.6496440160690594e-17, 4.464009999999999 ], [ 4.079470000000001, -1.4363199999999998, 6.719640000000004 ], [ 4.079470000000001, 1.4363199999999996, 6.719640000000004 ], [ 1.6054800000000025, -6.720317067992987e-17, 6.722430000000001 ], [ 0, 0, 0 ], [ 0.01064999999999499, -7.605535420932486e-18, 3.823210000000004 ], [ 6.5033199999999995, -2.2040116996949944e-16, 5.104809999999995 ] ]

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

[ "Ag", "Ag", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Ca", "Ca", "Ca" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5833333333333334, 0.25 ]

[ [ 6.27942922, 0, -0.63164246 ], [ 0, 6.0127199, 0 ], [ -0.63164246, 0, 5.99301124 ] ]

-41.6536

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

[ [ -0.006209, 0, 0.002706 ], [ 0.006209, 0, -0.002706 ], [ 0.003879, 0, 0.011001 ], [ -0.0151, 0.018498, 0.002262 ], [ -0.0151, -0.018498, 0.002262 ], [ 0, 0, 0 ], [ 0.0151, 0.018498, -0.002262 ], [ 0.0151, -0.018498, -0.002262 ], [ -0.003879, 0, -0.011001 ], [ 0, 0, 0 ], [ 0.006092, 0, 0.047773 ], [ -0.006092, 0, -0.047773 ] ]

null

pbe

false

83081c31ece904cf703607a198ad832d_12_Ca3Al7Ag2

[ "Ag", "La", "Sr", "Te" ]

12

A3BCD

AgLaSrTe3

Ag1 La1 Sr1 Te3

4

[ 1, 1, 1 ]

3

[ [ 7.430921, -2.257752, 0 ], [ 7.430921, 2.257752, 0 ], [ 0, 0, 11.819141 ] ]

oqmd-4561331

[ [ 7.012230000000005, 1.0752379620192065e-17, 2.9547799999999964 ], [ 7.849590000000004, 1.0285486454298249e-17, 8.86436 ], [ 0, 0, 0 ], [ 0, 0, 5.909569999999999 ], [ 11.261369999999996, -5.1238479457496705e-17, 2.9547799999999964 ], [ 3.600449999999997, -2.589024043918408e-17, 8.86436 ], [ 5.244190000000005, 1.5666466270469325e-17, 0.7687100000000003 ], [ 1.3321500000000002, 1.3062038517112127e-17, 2.9547799999999964 ], [ 5.244190000000005, 1.5666466270469325e-17, 5.140870000000005 ], [ 9.617630000000004, -1.0565090265849468e-16, 6.678259999999998 ], [ 13.529670000000005, -2.5078065398669356e-17, 8.86436 ], [ 9.617630000000004, -1.0565090265849468e-16, 11.050440000000004 ] ]

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

[ "Ag", "Ag", "La", "La", "Sr", "Sr", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 4.4963, 0, 0 ], [ 0, 5.17297, 0 ], [ 0, 0, 5.06553 ] ]

-53.1422

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

[ [ 0.03412, 0, 0 ], [ -0.03412, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.015559, 0, 0 ], [ -0.015559, 0, 0 ], [ 0.007635, 0, 0.006896 ], [ 0.031661, 0, 0 ], [ 0.007635, 0, -0.006896 ], [ -0.007635, 0, 0.006896 ], [ -0.031661, 0, 0 ], [ -0.007635, 0, -0.006896 ] ]

0.002563

null

pbe

true

f0e0188ec6d831748eb5acef4bdab2cb_63_Sr2La2Ag2Te6

[ "B", "Dy", "Tb" ]

6

A4BC

B4DyTb

B4 Dy1 Tb1

3

[ 1, 1, 1 ]

3

[ [ -1.6492132, 2.856047229, 3.878489195 ], [ 1.6492132, -2.856047229, 3.878489195 ], [ 1.6492132, 2.856047229, -3.878489195 ] ]

oqmd-5837730

[ [ 7.956213166038412e-17, 1.90421, 1.9399299999999997 ], [ 1.6492100000000005, -0.9518400000000004, 1.93856 ], [ 3.716830715996893e-16, 3.807879999999999, 1.9399299999999997 ], [ 1.6492100000000005, 0.95184, 1.9385600000000005 ], [ 0, 0, 0 ], [ 4.1353225180983015e-17, -4.521858078633126e-17, 3.87849 ] ]

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

[ "B", "B", "B", "B", "Dy", "Tb" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 5.78637444, 0, 0 ], [ 0, 4.84052055, 0 ], [ 0, 0, 7.31680904 ] ]

-39.2112

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

[ [ 0, 0.014358, 0.00936 ], [ 0, 0.014358, -0.00936 ], [ 0, -0.014358, 0.00936 ], [ 0, -0.014358, -0.00936 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002763

null

pbe

true

7802481a901f48626cb91d64bdabf8d5_71_Tb1Dy1B4

[ "Ca", "Sr", "Y" ]

3

ABC

CaSrY

Ca1 Sr1 Y1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.237162, 4.237162 ], [ 4.237162, 0, 4.237162 ], [ 4.237162, 4.237162, 0 ] ]

oqmd-3416619

[ [ 0, 0, 0 ], [ 2.1185799999999975, 2.1185799999999975, 2.1185799999999975 ], [ 6.355740000000001, 6.355740000000001, 6.355740000000001 ] ]

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

[ "Ca", "Sr", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -0.63484, 0, 0 ], [ 0, -0.63484, 0 ], [ 0, 0, -0.63484 ] ]

-8.00614

[ 0, 0, 0 ]

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

0.585745

null

pbe

false

dae2a6e7ed544ed4f2447edf9eb29f68_216_Sr1Ca1Y1

[ "Cd", "Pd", "Rh" ]

4

A2BC

CdPd2Rh

Cd1 Pd2 Rh1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.193951456, 3.193951456 ], [ 3.193951456, 0, 3.193951456 ], [ 3.193951456, 3.193951456, 0 ] ]

oqmd-5026481

[ [ 4.790930000000002, 4.790930000000002, 4.790930000000002 ], [ 1.5969800000000014, 1.5969800000000014, 1.5969800000000014 ], [ 3.1939500000000005, 3.1939500000000005, 3.1939500000000005 ], [ 0, 0, 0 ] ]

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

[ "Cd", "Pd", "Pd", "Rh" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 4.62806878, 0, 0 ], [ 0, 4.62806878, 0 ], [ 0, 0, 4.62806878 ] ]

-18.6204

[ -0.008, 0.252, 0.155, 0.64 ]

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

1.00434

null

pbe

false

5ddb072a2e613c513d23fb029084ee97_216_Cd1Pd2Rh1

[ "Ge", "In", "Tl" ]

8

A6BC

Ge6InTl

Ge6 In1 Tl1

3

[ 1, 1, 1 ]

3

[ [ 4.393228917, 2.536431898, 2.693880645 ], [ -4.393228917, 2.536431898, 2.693880645 ], [ 0, -5.072863796, 2.693880645 ] ]

oqmd-6451425

[ [ 1.52747, 2.67235, 4.03495 ], [ -1.55059, 2.6590000000000003, 4.04669 ], [ 3.07806, 0.013349999999999886, 4.04669 ], [ -3.07806, -0.013350000000000058, 4.03495 ], [ 1.5505899999999997, -2.659, 4.034950000000001 ], [ -1.52747, -2.6723499999999993, 4.046690000000001 ], [ 0, 0, 0 ], [ 9.030892326949848e-17, -8.564625619420013e-17, 4.04082 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "In", "Tl" ]

2024-11-01 00:00:00

[ 0.75, 0.125, 0.125 ]

[ [ 7.28129926, -8.2e-7, 0 ], [ -8.2e-7, 7.28129926, 0 ], [ 0, 0, 5.01567858 ] ]

-30.7316

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

[ [ -0.000455, 0.000016, 0.002923 ], [ -0.000242, -0.000386, -0.002923 ], [ -0.000213, 0.000402, -0.002923 ], [ 0.000213, -0.000402, 0.002923 ], [ 0.000242, 0.000386, 0.002923 ], [ 0.000455, -0.000016, -0.002923 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

713ec583a619ee04c53478110056e4fe_148_Tl1In1Ge6

[ "Br", "Cs", "Cu", "Sn" ]

10

A6B2CD

Br6Cs2CuSn

Br6 Cs2 Cu1 Sn1

4

[ 1, 1, 1 ]

3

[ [ -3.89661012, 3.89661012, 5.508794723 ], [ 3.89661012, -3.89661012, 5.508794723 ], [ 3.89661012, 3.89661012, -5.508794723 ] ]

oqmd-6127016

[ [ -2.0184800000000003, 2.0184800000000003, 5.508790000000002 ], [ -4.3143036261919434e-17, 4.3143036261919434e-17, 2.6560900000000003 ], [ 1.9288132912319574e-16, -1.9288132912319574e-16, 8.3615 ], [ 2.01848, -2.01848, 5.508790000000001 ], [ 1.8781300000000003, 1.8781299999999996, -5.032949617317754e-17 ], [ 2.0184800000000003, 2.018479999999999, 5.508789999999999 ], [ -1.1509979959643096e-16, 3.89661, 2.754400000000001 ], [ 3.89661, -3.3714440452146227e-16, 2.754400000000001 ], [ 0, 0, 0 ], [ 9.92368691464874e-18, -9.92368691464874e-18, 5.508790000000001 ] ]

[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Br", "Br", "Br", "Br", "Br", "Br", "Cs", "Cs", "Cu", "Sn" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 0.99084025, 0, 0 ], [ 0, 0.99084025, 0 ], [ 0, 0, 1.19732255 ] ]

-30.2999

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

[ [ -0.004205, 0.004205, 0 ], [ 0, 0, -0.010729 ], [ 0, 0, 0.010729 ], [ 0.004205, -0.004205, 0 ], [ -0.004205, -0.004205, 0 ], [ 0.004205, 0.004205, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

f5aa4ce3646ab4df059e2b34f9518a1b_225_Cs2Cu1Sn1Br6

[ "Ce", "Mg", "O", "P" ]

8

ABCD

CeMgOP

Ce1 Mg1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 4.143753, 0, 0 ], [ 0, 4.143753, 0 ], [ 0, 0, 9.038133 ] ]

oqmd-3136344

[ [ 1.035939999999998, 1.035939999999998, 1.1915999999999976 ], [ 3.107819999999998, 3.107819999999998, 7.846540000000001 ], [ 3.107819999999998, 1.035939999999998, 4.519060000000004 ], [ 1.035939999999998, 3.107819999999998, 4.519060000000004 ], [ 3.107819999999998, 1.035939999999998, 0 ], [ 1.035939999999998, 3.107819999999998, 0 ], [ 3.107819999999998, 3.107819999999998, 2.994820000000001 ], [ 1.035939999999998, 1.035939999999998, 6.043319999999998 ] ]

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

[ "Ce", "Ce", "Mg", "Mg", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 13.71861, 0, 0 ], [ 0, 13.71861, 0 ], [ 0, 0, 10.5418 ] ]

-48.7282

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

[ [ 0, 0, 0.062766 ], [ 0, 0, -0.062766 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.023259 ], [ 0, 0, 0.023259 ] ]

0.006167

null

pbe

false

0f02fbd782228b4a14347a397ae895ec_129_Ce2Mg2P2O2

[ "Ir", "Os", "P", "Rb" ]

5

A2BCD

IrOsP2Rb

Ir1 Os1 P2 Rb1

4

[ 1, 1, 1 ]

3

[ [ -1.999287473, 1.999287473, 6.838994195 ], [ 1.999287473, -1.999287473, 6.838994195 ], [ 1.999287473, 1.999287473, -6.838994195 ] ]

oqmd-6484034

[ [ 0, 0, 0 ], [ 2.5342582306813412e-17, -2.5342582306813412e-17, 6.83899 ], [ 1.99929, 4.399115384831223e-16, 1.2359900000000006 ], [ 1.9992899999999996, 7.729784458706692e-16, 5.602999999999998 ], [ 1.0684463109557532e-16, 1.99929, 3.4195000000000007 ] ]

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

[ "Ir", "Os", "P", "P", "Rb" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 6.88159598, 0, 0 ], [ 0, 6.88159598, 0 ], [ 0, 0, 5.72597121 ] ]

-34.6124

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.030236 ], [ 0, 0, -0.030236 ], [ 0, 0, 0 ] ]

-0.00025

null

pbe

true

d6661ae48c6bfe04c13b999fee69093d_119_Rb1P2Ir1Os1

[ "Nd", "Tc", "V" ]

3

ABC

NdTcV

Nd1 Tc1 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.137646, 3.137646 ], [ 3.137646, 0, 3.137646 ], [ 3.137646, 3.137646, 0 ] ]

oqmd-3175406

[ [ 1.5688200000000012, 1.5688200000000012, 1.5688200000000012 ], [ 4.706469999999998, 4.706469999999998, 4.706469999999998 ], [ 0, 0, 0 ] ]

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

[ "Nd", "Tc", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.77912, 0, 0 ], [ 0, 5.77912, 0 ], [ 0, 0, 5.77912 ] ]

-22.0246

[ 0, 0, 0 ]

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

0.166994

null

pbe

false

ddff08df6db5ff2a9940a97a1b5f3423_216_Nd1V1Tc1

[ "C", "Hf", "Ho", "In" ]

8

ABCD

CHfHoIn

C1 Hf1 Ho1 In1

4

[ 1, 1, 1 ]

3

[ [ 3.424868588, 0, 0 ], [ -1.712434294, 2.966023202, 0 ], [ 0, 0, 15.60208811 ] ]

oqmd-6853550

[ [ 0, 0, 4.19001 ], [ 0, 0, 11.41208 ], [ 1.71243, 0.98867, 5.29355 ], [ 1.71243, 0.98867, 10.30854 ], [ -1.5152222758608542e-16, 1.9773499999999995, 2.70356 ], [ -1.5152222758608542e-16, 1.9773499999999995, 12.89853 ], [ 1.71243, 0.98867, 0 ], [ -1.5152222758608542e-16, 1.9773499999999995, 7.80104 ] ]

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

[ "C", "C", "Hf", "Hf", "Ho", "Ho", "In", "In" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.18875592, 0, 0 ], [ 0, 3.18875592, 0 ], [ 0, 0, 4.5056355 ] ]

-57.3793

[ 0, 0, 0, 0, 0.019, 0.02, 0.008, 0.001 ]

[ [ 0, 0, 0.020178 ], [ 0, 0, -0.020178 ], [ 0, 0, 0.013617 ], [ 0, 0, -0.013617 ], [ 0, 0, -0.016822 ], [ 0, 0, 0.016822 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.080436

null

pbe

true

869be0f270dbfa846d0bd33838940882_187_Ho2Hf2In2C2

[ "Ga", "Pt", "Sm" ]

8

A2BC

Ga2PtSm

Ga2 Pt1 Sm1

3

[ 1, 1, 1 ]

3

[ [ 2.220774508, -5.180740222, 0 ], [ 2.220774508, 5.180740222, 0 ], [ 0, 0, 6.712410994 ] ]

oqmd-5537693

[ [ 2.2207699999999986, -1.36268, 0.35930000000000023 ], [ 2.2207699999999986, -1.36268, 2.996899999999999 ], [ 2.2207699999999986, 1.36268, 3.715510000000003 ], [ 2.2207699999999986, 1.36268, 6.353109999999998 ], [ 2.220770000000001, 3.0837299999999983, 1.678100000000001 ], [ 2.220770000000001, -3.0837299999999987, 5.0343100000000005 ], [ 2.220769999999999, -4.289069999999998, 1.678100000000001 ], [ 2.220769999999999, 4.289069999999998, 5.0343100000000005 ] ]

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

[ "Ga", "Ga", "Ga", "Ga", "Pt", "Pt", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 6.59042326, 0, 0 ], [ 0, 5.66141216, 0 ], [ 0, 0, 4.76020944 ] ]

-40.9191

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

[ [ 0, -0.006268, 0.036497 ], [ 0, -0.006268, -0.036497 ], [ 0, 0.006268, 0.036497 ], [ 0, 0.006268, -0.036497 ], [ 0, 0.005966, 0 ], [ 0, -0.005966, 0 ], [ 0, -0.003175, 0 ], [ 0, 0.003175, 0 ] ]

0.008624

null

pbe

true

8de93598e771d69a7b8883cfd0fee8d1_63_Sm2Ga4Pt2

[ "Br", "K", "Pt", "Tl" ]

10

A6B2CD

Br6KPtTl2

Br6 K1 Pt1 Tl2

4

[ 1, 1, 1 ]

3

[ [ 0, 5.632425496, 5.632425496 ], [ 5.632425496, 0, 5.632425496 ], [ 5.632425496, 5.632425496, 0 ] ]

oqmd-6395491

[ [ 2.5560499999999995, 5.6324299999999985, 5.63243 ], [ 5.6324299999999985, 2.5560499999999995, 5.63243 ], [ 5.632429999999999, 5.632429999999999, 8.70881 ], [ 5.63243, 5.63243, 2.556050000000001 ], [ 5.63243, 8.70881, 5.632430000000001 ], [ 8.70881, 5.63243, 5.632430000000001 ], [ 5.63243, 5.63243, 5.632430000000001 ], [ 0, 0, 0 ], [ 2.8162100000000003, 2.8162100000000003, 2.8162100000000008 ], [ 8.448639999999997, 8.448639999999997, 8.44864 ] ]

[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]

[ "Br", "Br", "Br", "Br", "Br", "Br", "K", "Pt", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.6, 0.1, 0.1, 0.2 ]

[ [ 1.01926175, 0, 0 ], [ 0, 1.01926175, 0 ], [ 0, 0, 1.01926175 ] ]

-28.5877

[ 0.002, 0, 0.003, 0.003, 0, 0.002, 0, 0.016, 0, 0 ]

[ [ -0.010725, 0, 0 ], [ 0, -0.010725, 0 ], [ 0, 0, 0.010725 ], [ 0, 0, -0.010725 ], [ 0, 0.010725, 0 ], [ 0.010725, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.042925

null

pbe

true

e0193bce494ca16bb2995f7d0ce9594e_225_K1Tl2Pt1Br6

[ "In", "Lu", "Pt" ]

9

ABC

InLuPt

In1 Lu1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 7.184203136, 0, 0 ], [ -3.592101568, 6.221702422, 0 ], [ 0, 0, 4.226244448 ] ]

oqmd-7949906

[ [ 3.5921, 2.0739, 0 ], [ 1.5246802647916575e-16, 4.1478, 0 ], [ 0, 0, 2.11312 ], [ 4.08966, 0, 2.11312 ], [ 1.5472699999999997, 2.67995, 2.11312 ], [ -2.044830315811591, 3.54175, 2.11312 ], [ 1.78814, 0, 0 ], [ -0.8940730798219845, 1.54858, 0 ], [ 2.69803, 4.67313, 0 ] ]

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

[ "In", "In", "In", "Lu", "Lu", "Lu", "Pt", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 19.32508754, 0, 0 ], [ 0, 19.32508754, 0 ], [ 0, 0, 12.14478166 ] ]

-46.2964

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.060905, 0, 0 ], [ -0.030452, -0.052745, 0 ], [ -0.030452, 0.052745, 0 ], [ 0.00661, 0, 0 ], [ -0.003305, 0.005724, 0 ], [ -0.003305, -0.005724, 0 ] ]

-0.005412

null

pbe

true

2dcf1c803c6ced0e8f49e8564090ffa7_189_Lu3In3Pt3

[ "Cr", "Ge", "Mo", "Pt" ]

4

ABCD

CrGeMoPt

Cr1 Ge1 Mo1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.088738, 3.088738 ], [ 3.088738, 0, 3.088738 ], [ 3.088738, 3.088738, 0 ] ]

oqmd-2547008

[ [ 4.633110000000003, 4.633110000000003, 4.633110000000003 ], [ 0, 0, 0 ], [ 3.0887399999999983, 3.0887399999999983, 3.0887399999999983 ], [ 1.5443699999999991, 1.5443699999999991, 1.5443699999999991 ] ]

[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]

[ "Cr", "Ge", "Mo", "Pt" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.66799, 0, 0 ], [ 0, 1.66799, 0 ], [ 0, 0, 1.66799 ] ]

-30.0255

[ 0, 0, 0, 0 ]

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

0.382046

null

pbe

false

46df73932de2a59b25dae2f49c1826c5_216_Cr1Ge1Mo1Pt1

[ "Ag", "Ge", "Ho", "Te" ]

12

A3BCD

AgGeHoTe3

Ag1 Ge1 Ho1 Te3

4

[ 1, 1, 1 ]

3

[ [ 7.237533, -2.096763, 0 ], [ 7.237533, 2.096763, 0 ], [ 0, 0, 11.100518 ] ]

oqmd-4564553

[ [ 6.920930000000002, -2.1451967464364068e-17, 2.7751400000000013 ], [ 7.554110000000006, -2.961174120711879e-17, 8.325389999999999 ], [ 11.327049999999996, 8.899955819459571e-17, 2.7751400000000013 ], [ 3.1479899999999965, -1.7390034182966148e-17, 8.325389999999999 ], [ 0, 0, 0 ], [ 0, 0, 5.550259999999998 ], [ 5.061189999999997, 4.913163170490209e-17, 0.6951300000000005 ], [ 1.5572199999999932, -6.962098907741722e-18, 2.7751400000000013 ], [ 5.061189999999997, 4.913163170490209e-17, 4.855130000000003 ], [ 9.413849999999996, -8.585869739249307e-17, 6.2453800000000035 ], [ 12.91782, 2.3060471688113465e-17, 8.325389999999999 ], [ 9.413849999999996, -8.585869739249307e-17, 10.40539 ] ]

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

[ "Ag", "Ag", "Ge", "Ge", "Ho", "Ho", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 1.26511, 0, 0 ], [ 0, 2.1778, 0 ], [ 0, 0, 1.77776 ] ]

-49.2043

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

[ [ 0.003878, 0, 0 ], [ -0.003878, 0, 0 ], [ 0.009174, 0, 0 ], [ -0.009174, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.004233, 0, -0.000819 ], [ 0.000769, 0, 0 ], [ -0.004233, 0, 0.000819 ], [ 0.004233, 0, -0.000819 ], [ -0.000769, 0, 0 ], [ 0.004233, 0, 0.000819 ] ]

-0.00145

null

pbe

true

7702a58c57d20f573b34187d892b876c_63_Ho2Ag2Ge2Te6

[ "Fe", "N", "O", "Tm" ]

8

ABCD

FeNOTm

Fe1 N1 O1 Tm1

4

[ 1, 1, 1 ]

3

[ [ -1.875521, -3.248495, 0 ], [ 0, 0, 4.814037 ], [ -5.235603, 3.022775, 0 ] ]

oqmd-3304625

[ [ -1.951480000000002, -1.0389799999999998, 4.562190000000001 ], [ -5.159649999999999, 0.8132499999999977, 2.1551699999999983 ], [ -1.6696296728692448, 0.9639605666066224, 4.513379999999999 ], [ -3.5659807421956247, 2.058818714480525, 2.106360000000001 ], [ -1.706269999999999, -1.1805500000000018, 2.050290000000002 ], [ -5.4048500000000015, 0.95483, 4.45731 ], [ -1.6260693969265645, 0.938811044552976, 2.1319799999999978 ], [ -3.609548518137885, 2.083972566658367, 4.539009999999999 ] ]

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

[ "Fe", "Fe", "N", "N", "O", "O", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 60.51178, 13.38218, 0 ], [ 13.38218, 75.9641, 0 ], [ 0, 0, 11.19057 ] ]

-60.4305

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

[ [ -0.041328, 0.02386, -0.024128 ], [ 0.041328, -0.02386, -0.024128 ], [ -0.036909, 0.021309, 0.00101 ], [ 0.036909, -0.021309, 0.00101 ], [ -0.050378, 0.029086, 0.03007 ], [ 0.050378, -0.029086, 0.03007 ], [ 0.004144, -0.002393, -0.006952 ], [ -0.004144, 0.002393, -0.006952 ] ]

8.00053

null

pbe

false

59f7e2a2a225995fe2e9a33efa5f6ac1_26_Tm2Fe2N2O2

[ "Ge", "Rh", "Tb", "Y" ]

10

A2BCD

Ge2RhTbY

Ge2 Rh1 Tb1 Y1

4

[ 1, 1, 1 ]

3

[ [ 5.281254578, -2.156233522, 0 ], [ 5.281254578, 2.156233522, 0 ], [ -4.722338165, 0, 9.191873732 ] ]

oqmd-6116637

[ [ 6.534329999999999, -3.40774558289242e-16, 0.54074 ], [ 3.687149999999999, -2.316084298209129e-16, 3.52473 ], [ 2.1530200000000006, -4.9135252232205105e-17, 5.6671499999999995 ], [ -0.6941499999999994, 1.470774174548555e-16, 8.651139999999998 ], [ 2.15323, -1.0180172290554444e-16, 1.43952 ], [ 3.686939999999999, -5.924695401792387e-17, 7.75236 ], [ 9.681359999999998, -6.148879232729279e-16, 1.56184 ], [ -3.841189999999999, 1.2077416838741259e-16, 7.630039999999999 ], [ 6.76161, -2.0352422094407842e-16, 3.53865 ], [ -0.9214399999999996, 1.0626903387371739e-17, 5.65322 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "Rh", "Rh", "Tb", "Tb", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.56437559, 0, -0.65709693 ], [ 0, 2.87311182, 0 ], [ -0.65709693, 0, 2.26601169 ] ]

-64.7067

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

[ [ 0.01437, 0, -0.011425 ], [ -0.035463, 0, -0.011081 ], [ 0.035463, 0, 0.011081 ], [ -0.01437, 0, 0.011425 ], [ -0.013251, 0, 0.009638 ], [ 0.013251, 0, -0.009638 ], [ -0.001846, 0, -0.008614 ], [ 0.001846, 0, 0.008614 ], [ 0.024046, 0, -0.007768 ], [ -0.024046, 0, 0.007768 ] ]

0.00661

null

pbe

false

4aee616e6f659e799c0e0728f21d846f_12_Tb2Y2Ge4Rh2

[ "Er", "Ni", "Te", "Tm", "Y" ]

11

A4B2C2D2E

Er4Ni2Te2Tm2Y

Er4 Ni2 Te2 Tm2 Y1

5

[ 1, 1, 1 ]

3

[ [ -1.912343027, 7.733161996, 4.738088844 ], [ 1.912343027, -7.733161996, 4.738088844 ], [ 1.912343027, 7.733161996, -4.738088844 ] ]

oqmd-6247146

[ [ 1.9951501787961165e-17, 4.867439999999999, 0.92416 ], [ 1.9123400000000004, -2.28077, 2.3321400000000003 ], [ 1.9123400000000004, 2.280769999999999, 2.3321400000000003 ], [ -2.2883181488027693e-16, 10.59888, 0.92416 ], [ 1.264951211957715e-16, 3.690739999999999, 3.83732 ], [ 1.9123400000000004, 4.04242, -0.9007699999999998 ], [ -1.7905627917112178e-17, 4.252223605482826e-17, 1.32387 ], [ -1.0444015654615786e-16, 7.73316, 2.3027100000000007 ], [ 1.91234, -5.67769, 3.7396600000000007 ], [ 1.91234, 5.677689999999999, 3.7396600000000007 ], [ 2.6165903387435472e-17, 1.3728186149909542e-16, 4.52009 ] ]

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

[ "Er", "Er", "Er", "Er", "Ni", "Ni", "Te", "Te", "Tm", "Tm", "Y" ]

2024-11-01 00:00:00

[ 0.3636363636363637, 0.18181818181818185, 0.18181818181818185, 0.18181818181818185, 0.09090909090909093 ]

[ [ 3.8641795, 0, 0 ], [ 0, 3.5485668, 0 ], [ 0, 0, 2.28913333 ] ]

-58.6438

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

[ [ 0, -0.007509, 0.051683 ], [ 0, -0.000072, -0.005351 ], [ 0, 0.000072, -0.005351 ], [ 0, 0.007509, 0.051683 ], [ 0, -0.006953, -0.007596 ], [ 0, 0.006953, -0.007596 ], [ 0, 0, -0.053846 ], [ 0, 0, 0.028123 ], [ 0, 0.025994, -0.026583 ], [ 0, -0.025994, -0.026583 ], [ 0, 0, 0.001415 ] ]

0.010513

null

pbe

true

1f913dd9a23d1a7f8aa82244c14d19f0_44_Y1Er4Tm2Ni2Te2

[ "Pu", "Sb", "W" ]

3

ABC

PuSbW

Pu1 Sb1 W1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.28801, 3.28801 ], [ 3.28801, 0, 3.28801 ], [ 3.28801, 3.28801, 0 ] ]

oqmd-4357408

[ [ 1.6440000000000008, 1.6440000000000008, 1.6440000000000008 ], [ 4.932010000000001, 4.932010000000001, 4.932010000000001 ], [ 0, 0, 0 ] ]

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

[ "Pu", "Sb", "W" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 8.55088, 0, 0 ], [ 0, 8.55088, 0 ], [ 0, 0, 8.55088 ] ]

-30.0589

[ 5.031, -0.001, -0.107 ]

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

5.0559

null

pbe

true

47a6d3859cf70ca7e8d870341ef0f73a_216_Pu1Sb1W1

[ "Gd", "N", "O", "Sb" ]

40

A2BCD

GdN2OSb

Gd1 N2 O1 Sb1

4

[ 1, 1, 1 ]

3

[ [ 8.069030023, 0, 0 ], [ 0, 7.853929086, 0 ], [ -7.843662615, 0, 8.120736647 ] ]

oqmd-5991876

[ [ -0.41581000000000023, 0.09577, 1.8293500000000005 ], [ 0.005280000000000087, 3.98421, 1.95548 ], [ 4.141919999999999, 0.057249999999999995, 2.10489 ], [ 4.563010000000001, 4.02274, 2.23102 ], [ -4.33764, 3.831189999999999, 5.88972 ], [ -3.916549999999999, 7.796679999999999, 6.01585 ], [ 0.2200800000000008, 3.869709999999999, 6.16526 ], [ 0.6411799999999998, 7.758149999999999, 6.29138 ], [ 6.51468, 3.9607, 0.21688 ], [ 5.70687, 0.03846, 0.25394 ], [ 4.006439999999999, 2.2611799999999995, 0.76551 ], [ 2.85829, 5.738519999999999, 2.0125 ], [ 1.2889099999999996, 1.81156, 2.04786 ], [ 0.1407500000000004, 6.18814, 3.2948599999999995 ], [ -1.5596699999999997, 3.965419999999999, 3.80643 ], [ -2.36748, 0.03374, 3.84348 ], [ 2.5928500000000003, 7.82019, 4.27725 ], [ 1.7850399999999995, 3.8885, 4.3143 ], [ 0.08460999999999978, 1.66579, 4.82588 ], [ -1.0635399999999997, 6.04237, 6.07287 ], [ -2.63293, 2.1154099999999993, 6.10823 ], [ -3.781080000000001, 5.592749999999999, 7.355230000000001 ], [ -5.4815000000000005, 7.81547, 7.8668 ], [ -6.289310000000001, 3.893219999999999, 7.903850000000001 ], [ 0.08884999999999993, 6.259269999999999, 0.32266 ], [ 5.762239999999999, 5.99625, 1.9687 ], [ -1.6150500000000003, 2.06928, 2.09167 ], [ 4.058349999999998, 2.33231, 3.73771 ], [ -3.83299, 5.5216199999999995, 4.38302 ], [ 1.8404100000000003, 5.784639999999999, 6.02907 ], [ -5.53688, 1.85768, 6.15204 ], [ 0.1365199999999997, 1.5946599999999995, 7.79808 ], [ 2.20651, 5.816399999999999, 0.10097000000000005 ], [ 2.0888699999999996, 1.9565999999999997, 0.17529 ], [ 2.05833, 5.883559999999999, 3.8850699999999994 ], [ 1.94069, 1.88944, 3.9594 ], [ -1.71532, 5.964489999999999, 4.161340000000001 ], [ -1.8329599999999997, 1.9703699999999995, 4.23566 ], [ -1.8635000000000017, 5.89733, 7.94544 ], [ -1.9811500000000004, 2.03753, 8.01977 ] ]

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

[ "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "Gd", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 42.98696359, 0, 4.67635319 ], [ 0, 23.41795017, 0 ], [ 4.67635319, 0, 47.62226078 ] ]

-280.451

[ 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 ]

[ [ -0.024984, -0.003237, -0.004091 ], [ 0.008295, -0.031861, -0.009016 ], [ -0.008295, -0.031861, 0.009016 ], [ 0.024984, -0.003237, 0.004091 ], [ -0.024984, 0.003237, -0.004091 ], [ 0.008295, 0.031861, -0.009016 ], [ -0.008295, 0.031861, 0.009016 ], [ 0.024984, 0.003237, 0.004091 ], [ -0.017525, -0.024754, -0.011689 ], [ -0.00314, -0.003403, 0.000469 ], [ -0.007964, 0.000803, -0.013881 ], [ -0.006733, -0.007058, -0.012812 ], [ 0.006733, -0.007058, 0.012812 ], [ 0.007964, 0.000803, 0.013881 ], [ 0.00314, -0.003403, -0.000469 ], [ 0.017525, -0.024754, 0.011689 ], [ -0.017525, 0.024754, -0.011689 ], [ -0.00314, 0.003403, 0.000469 ], [ -0.007964, -0.000803, -0.013881 ], [ -0.006733, 0.007058, -0.012812 ], [ 0.006733, 0.007058, 0.012812 ], [ 0.007964, -0.000803, 0.013881 ], [ 0.00314, 0.003403, -0.000469 ], [ 0.017525, 0.024754, 0.011689 ], [ 0.002592, 0.011967, -0.001066 ], [ -0.0121, 0.019175, 0.003397 ], [ 0.0121, 0.019175, -0.003397 ], [ -0.002592, 0.011967, 0.001066 ], [ 0.002592, -0.011967, -0.001066 ], [ -0.0121, -0.019175, 0.003397 ], [ 0.0121, -0.019175, -0.003397 ], [ -0.002592, -0.011967, 0.001066 ], [ -0.022764, -0.01772, -0.002825 ], [ -0.001078, -0.009676, -0.004379 ], [ 0.001078, -0.009676, 0.004379 ], [ 0.022764, -0.01772, 0.002825 ], [ -0.022764, 0.01772, -0.002825 ], [ -0.001078, 0.009676, -0.004379 ], [ 0.001078, 0.009676, 0.004379 ], [ 0.022764, 0.01772, 0.002825 ] ]

0.010263

null

pbe

true

141503a61de44a5b2c11e86ac7c78294_14_Gd8Sb8N16O8

[ "Au", "Bi", "Sb", "Tc" ]

4

ABCD

AuBiSbTc

Au1 Bi1 Sb1 Tc1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.506862, 3.506862 ], [ 3.506862, 0, 3.506862 ], [ 3.506862, 3.506862, 0 ] ]

oqmd-3021703

[ [ 5.260289999999999, 5.260289999999999, 5.260289999999999 ], [ 3.5068600000000036, 3.5068600000000036, 3.5068600000000036 ], [ 0, 0, 0 ], [ 1.7534300000000018, 1.7534300000000018, 1.7534300000000018 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]

[ "Au", "Bi", "Sb", "Tc" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.91245, 0, 0 ], [ 0, 7.91245, 0 ], [ 0, 0, 7.91245 ] ]

-19.7897

[ 0, 0, 0, 0 ]

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

1.76079

null

pbe

true

152765199bdeb8b981fe39b6662af71e_216_Tc1Bi1Sb1Au1

[ "Er", "Lu", "Pd", "Te" ]

11

A4B3C2D2

Er3Lu4Pd2Te2

Er3 Lu4 Pd2 Te2

4

[ 1, 1, 1 ]

3

[ [ -1.947814059, 7.714579373, 4.754991982 ], [ 1.947814059, -7.714579373, 4.754991982 ], [ 1.947814059, 7.714579373, -4.754991982 ] ]

oqmd-6248093

[ [ 3.0894832586882346e-20, 3.61599805856432e-19, 0.00631 ], [ -1.0669466617811366e-16, 4.888599999999999, 5.967359999999999 ], [ 1.94781, 2.8259799999999986, 1.21237 ], [ 1.609675125824797e-16, 2.017759999999999, 3.97138 ], [ 1.6704694966778442e-16, 5.497179999999999, 2.538079999999999 ], [ -3.394675898208174e-16, 9.93198, 2.5380800000000003 ], [ 1.9478099999999996, 5.696819999999998, -0.7836099999999999 ], [ 1.94781, -4.058830000000001, 4.087550000000001 ], [ 1.94781, 4.058829999999998, 4.087550000000001 ], [ 1.6199359872725146e-17, -6.306438401930418e-17, 6.286920000000001 ], [ 1.94781, -1.527590917512006e-15, 2.5493700000000006 ] ]

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

[ "Er", "Er", "Er", "Lu", "Lu", "Lu", "Lu", "Pd", "Pd", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.2727272727272727, 0.3636363636363637, 0.18181818181818185, 0.18181818181818185 ]

[ [ 6.19945212, 0, 0 ], [ 0, 6.08277489, 0 ], [ 0, 0, 5.11443145 ] ]

-57.6586

[ 0.004, 0.002, 0.002, 0.001, 0, 0, 0.001, 0, 0, 0, -0.001 ]

[ [ 0, 0, 0.019216 ], [ 0, 0.019798, 0.003047 ], [ 0, -0.019798, 0.003047 ], [ 0, -0.019427, 0.009667 ], [ 0, 0.023577, -0.006061 ], [ 0, -0.023577, -0.006061 ], [ 0, 0.019427, 0.009667 ], [ 0, 0.005981, -0.023704 ], [ 0, -0.005981, -0.023704 ], [ 0, 0, -0.005454 ], [ 0, 0, 0.020339 ] ]

0.008013

null

pbe

true

c3ea98f12a1126575fb5c2257fe1949a_44_Er3Lu4Te2Pd2

[ "Ni", "Ru" ]

13

A8B5

Ni8Ru5

Ni8 Ru5

2

[ 1, 1, 1 ]

3

[ [ 2.309881907, 1.333610941, 8.487551611 ], [ -2.309881907, 1.333610941, 8.487551611 ], [ 0, -2.667221882, 8.487551611 ] ]

oqmd-8183698

[ [ 1.1457299999999997, 0.6614899999999998, 6.457439999999999 ], [ -1.1457299999999997, 0.6614899999999998, 6.457439999999999 ], [ -1.2682639051819956e-16, 1.3229699999999998, 19.00521 ], [ 7.02168040824217e-17, 8.796755395297693e-17, 11.56365 ], [ 2.354154997392751e-17, 3.4389762073460976e-17, 13.899 ], [ -8.108087541468738e-18, -1.3229699999999998, 6.457440000000001 ], [ 1.1457300000000004, -0.66149, 19.005210000000005 ], [ -1.14573, -0.66149, 19.005210000000005 ], [ 0, 0, 0 ], [ 1.5264409107649488e-17, 1.8793603175737362e-17, 4.2263 ], [ 1.981471678345699e-17, 2.803109223645349e-17, 8.94169 ], [ 7.394363727289223e-17, 9.432622378998444e-17, 16.52096 ], [ 9.960129337334243e-17, -8.153509920482803e-17, 21.23635 ] ]

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

[ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ru", "Ru", "Ru", "Ru", "Ru" ]

2024-11-01 00:00:00

[ 0.6153846153846154, 0.38461538461538464 ]

[ [ 8.9642055, 0, 0 ], [ 0, 8.9642055, 0 ], [ 0, 0, 9.69642749 ] ]

-88.1608

[ 0.144, 0.194, 0.157, 0.002, 0.002, 0.157, 0.194, 0.144, -0.012, 0.025, 0.113, 0.113, 0.025 ]

[ [ 0.026433, 0.015261, 0.004314 ], [ -0.026433, 0.015261, 0.004314 ], [ 0, 0.030523, -0.004314 ], [ 0, 0, -0.038319 ], [ 0, 0, 0.038319 ], [ 0, -0.030523, 0.004314 ], [ 0.026433, -0.015261, -0.004314 ], [ -0.026433, -0.015261, -0.004314 ], [ 0, 0, 0 ], [ 0, 0, -0.006421 ], [ 0, 0, -0.002565 ], [ 0, 0, 0.002565 ], [ 0, 0, 0.006421 ] ]

1.2679

null

pbe

false

0d639aaa2cf0a4b0ebb2df840131dffd_166_Ni8Ru5

[ "Al", "Gd", "Pt" ]

6

ABC

AlGdPt

Al1 Gd1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 4.479139149, 0, 0 ], [ -2.239569574, 3.87904829, 0 ], [ 0, 0, 7.050512967 ] ]

oqmd-7964348

[ [ 2.23957, 1.29302, 0.00673 ], [ 8.36360234416915e-17, 2.58603, 3.5319899999999995 ], [ 0, 0, 1.76645 ], [ 0, 0, 5.29171 ], [ 2.23957, 1.29302, 3.51471 ], [ 8.36360234416915e-17, 2.58603, 7.039969999999999 ] ]

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

[ "Al", "Al", "Gd", "Gd", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 9.71086344, 0, 0 ], [ 0, 9.71086344, 0 ], [ 0, 0, 15.95000401 ] ]

-35.0988

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

[ [ 0, 0, -0.008418 ], [ 0, 0, -0.008418 ], [ 0, 0, -0.011943 ], [ 0, 0, -0.011943 ], [ 0, 0, 0.020361 ], [ 0, 0, 0.020361 ] ]

-0.00679

null

pbe

true

adc5c1c9f94aa24d7b9aa6f8c431ac92_186_Gd2Al2Pt2