LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "O", "P", "Pu", "Sn" ]

8

ABCD

OPPuSn

O1 P1 Pu1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 3.257765, -3.257765, 0 ], [ 3.257765, 3.257765, 0 ], [ 0, 0, 7.559798 ] ]

oqmd-3940991

[ [ 3.257779999999999, -1.62888, 0 ], [ 3.2577799999999995, 1.62888, 0 ], [ 4.886659999999999, 6.056992442864167e-17, 2.0965000000000003 ], [ 1.6288999999999991, -9.053809985867089e-18, 5.463289999999997 ], [ 3.257779999999999, -1.62888, 3.7799000000000023 ], [ 3.2577799999999995, 1.62888, 3.7799000000000023 ], [ 1.6288999999999991, -9.053809985867089e-18, 0.7034600000000003 ], [ 4.886659999999999, 6.056992442864167e-17, 6.856350000000002 ] ]

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

[ "O", "O", "P", "P", "Pu", "Pu", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 244.83272, 0, 0 ], [ 0, 244.83272, 0 ], [ 0, 0, 273.53683 ] ]

-58.6274

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.286869 ], [ 0, 0, -0.286869 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.194475 ], [ 0, 0, 0.194475 ] ]

10.009

null

pbe

false

3371b9d1226dc049b01f820b39c77058_129_Pu2Sn2P2O2

[ "Er", "Gd", "Mg", "Pd", "Rh" ]

9

A3B2C2DE

ErGd2Mg3PdRh2

Er1 Gd2 Mg3 Pd1 Rh2

5

[ 1, 1, 1 ]

3

[ [ 4.023801108, 0, 0 ], [ 0, 6.383809746, 3.694035941 ], [ 0, -6.383809746, 3.694035941 ] ]

oqmd-9915186

[ [ 0, -1.9352626329117364e-16, 4.32893 ], [ 0, 3.72551, 5.228750000000001 ], [ 0, -3.725509999999999, 5.22875 ], [ 2.0119, -2.995686148382505e-17, 1.83165 ], [ 2.0119, 1.570400000000001, 6.470420000000001 ], [ 2.0119, -1.5704000000000014, 6.47042 ], [ 0, -3.985606427547642e-16, 7.36795 ], [ 2.0119, 2.0969599999999997, 3.70077 ], [ 2.0119, -2.09696, 3.700769999999999 ] ]

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

[ "Er", "Gd", "Gd", "Mg", "Mg", "Mg", "Pd", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.2222222222222222 ]

[ [ 1.14316879, 0, 0 ], [ 0, 4.48942851, 0 ], [ 0, 0, 4.92315126 ] ]

-44.2821

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

[ [ 0, 0, -0.010959 ], [ 0, -0.019241, 0.005308 ], [ 0, 0.019241, 0.005308 ], [ 0, 0, 0.013782 ], [ 0, 0.015795, -0.008321 ], [ 0, -0.015795, -0.008321 ], [ 0, 0, -0.003089 ], [ 0, -0.011725, 0.003146 ], [ 0, 0.011725, 0.003146 ] ]

-0.007752

null

pbe

false

0edf6efe46b82b8301516f2667235064_38_Gd2Er1Mg3Pd1Rh2

[ "Ag", "Cu" ]

10

A7B3

Ag3Cu7

Ag3 Cu7

2

[ 1, 1, 1 ]

3

[ [ 6.557560995, 0, 0 ], [ 0, 2.726736497, 0 ], [ -1.935797727, 0, 7.679019974 ] ]

oqmd-9979326

[ [ 0.1268400000000002, 1.36337, 2.15557 ], [ 2.3707399999999996, 1.36337, 3.85266 ], [ 0.01259000000000045, 0, 4.740399999999999 ], [ 4.422830000000001, 1.36337, 0.73411 ], [ 2.3956800000000005, 0, 1.4471599999999998 ], [ 4.497240000000001, 0, 2.9856299999999996 ], [ 4.401570000000001, 1.36337, 5.45037 ], [ 2.3416600000000005, 0, 6.28863 ], [ 0.22279, 1.36337, 7.05129 ], [ 4.627750000000002, 0, 7.528779999999999 ] ]

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

[ "Ag", "Ag", "Ag", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu" ]

2024-11-01 00:00:00

[ 0.3, 0.7 ]

[ [ 27.34829606, 0, 3.58901328 ], [ 0, 33.52736741, 0 ], [ 3.58901328, 0, 27.11709521 ] ]

-33.6921

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

[ [ 0.035008, 0, -0.056375 ], [ -0.029012, 0, -0.012853 ], [ 0.019073, 0, 0.044991 ], [ 0.041767, 0, -0.023409 ], [ 0.027963, 0, 0.044035 ], [ -0.017866, 0, 0.048333 ], [ -0.024265, 0, -0.026972 ], [ -0.020542, 0, -0.013455 ], [ -0.018528, 0, -0.009072 ], [ -0.013598, 0, 0.004777 ] ]

null

pbe

true

8d93bd15f82137b77c6dfcecb93dcadb_6_Cu7Ag3

[ "Ca", "Fe" ]

3

A2B

Ca2Fe

Ca2 Fe1

2

[ 1, 1, 1 ]

3

[ [ 1.779885912, 1.027617611, 7.190596425 ], [ -1.779885912, 1.027617611, 7.190596425 ], [ 0, -2.055235221, 7.190596425 ] ]

oqmd-7967288

[ [ 9.251648234218398e-18, 7.29477930775672e-17, 5.29046 ], [ -2.310087897836622e-18, -1.6515623842268016e-16, 16.281329999999997 ], [ 0, 0, 0 ] ]

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

[ "Ca", "Ca", "Fe" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 40.66602652, 0, 0 ], [ 0, 40.66602652, 0 ], [ 0, 0, 43.39961 ] ]

-10.4342

[ -0.122, -0.122, 2.369 ]

[ [ 0, 0, -0.435947 ], [ 0, 0, 0.435947 ], [ 0, 0, 0 ] ]

2.03313

null

pbe

false

55381dae01114d3d32616716e5db9120_166_Ca2Fe1

[ "S", "Tm" ]

40

A3B2

S3Tm2

S3 Tm2

2

[ 1, 1, 1 ]

3

[ [ 6.261799, -6.261799, 6.261799 ], [ 6.261799, 6.261799, -6.261799 ], [ -6.261799, 6.261799, 6.261799 ] ]

oqmd-2325793

[ [ 2.012820000000001, 1.4622700000000006, -1.3327000000000004 ], [ 7.594499999999997, 2.0128200000000005, -1.46227 ], [ 1.4622700000000006, -1.3327000000000004, 2.012820000000001 ], [ 4.9290999999999965, 4.248980000000002, -1.4622699999999964 ], [ 4.248980000000002, 1.4622699999999964, 1.3326999999999984 ], [ 7.7240600000000015, -1.332699999999999, 4.248980000000003 ], [ 7.7240600000000015, 1.332699999999999, 2.0128200000000054 ], [ 4.248980000000003, -1.4622699999999969, 4.929099999999997 ], [ -1.3327000000000004, 2.012820000000001, 1.4622700000000006 ], [ 1.4622699999999966, 1.3326999999999982, 4.248980000000002 ], [ 1.3326999999999989, 4.248980000000002, 1.4622699999999964 ], [ 2.0128200000000005, -1.4622699999999995, 7.594499999999997 ], [ 4.248980000000002, 7.7240600000000015, -1.332699999999999 ], [ 4.929099999999997, 2.0128200000000054, 4.799529999999999 ], [ 4.799529999999997, 4.9290999999999965, 2.012820000000006 ], [ 7.594500000000001, 4.248979999999996, 4.799530000000006 ], [ 2.0128200000000054, 7.724060000000001, 1.332699999999999 ], [ -1.4622699999999962, 4.9290999999999965, 4.248980000000002 ], [ -1.4622700000000002, 7.594499999999997, 2.012820000000001 ], [ 2.012820000000006, 4.799529999999998, 4.9290999999999965 ], [ 1.332699999999999, 2.012820000000005, 7.7240600000000015 ], [ 4.799530000000006, 7.5945, 4.248979999999997 ], [ -1.3326999999999989, 4.248980000000002, 7.7240600000000015 ], [ 4.248979999999995, 4.799530000000005, 7.5945 ], [ 3.130899999999998, -3.130899999999998, 3.130899999999998 ], [ 3.130899999999998, 3.130899999999998, -3.130899999999998 ], [ 9.392699999999998, 0.6056199999999997, 8.947512802844971e-16 ], [ 6.261800000000002, -3.130899999999998, 5.656180000000002 ], [ 5.6561799999999955, 8.440042681283438e-17, 3.1309000000000036 ], [ 5.656180000000002, 6.261800000000002, -3.130899999999998 ], [ 6.2618, 3.1308999999999982, 0.605620000000005 ], [ 3.130900000000004, 5.656179999999996, -2.6095206739688055e-16 ], [ -3.130899999999998, 3.130899999999998, 3.130899999999998 ], [ 3.130899999999998, 3.130899999999998, 3.130899999999998 ], [ 3.1308999999999987, 0.605620000000005, 6.261800000000002 ], [ -3.930926356097241e-16, 3.130900000000004, 5.656179999999996 ], [ 0.6056199999999993, 7.833004116958478e-16, 9.392699999999998 ], [ 0.6056200000000055, 6.261800000000001, 3.1308999999999982 ], [ -2.853297680818459e-16, 9.3927, 0.6056199999999995 ], [ -3.130899999999998, 5.656180000000002, 6.261800000000001 ] ]

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

[ "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.6, 0.4 ]

[ [ 4.03087, 0, 0 ], [ 0, 4.03087, 0 ], [ 0, 0, 4.03087 ] ]

-253.912

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

[ [ 0.00205, -0.011585, -0.000409 ], [ 0.000409, 0.00205, 0.011585 ], [ -0.011585, -0.000409, 0.00205 ], [ -0.000409, -0.00205, 0.011585 ], [ -0.00205, -0.011585, 0.000409 ], [ -0.011585, -0.000409, -0.00205 ], [ -0.011585, 0.000409, 0.00205 ], [ -0.00205, 0.011585, -0.000409 ], [ -0.000409, 0.00205, -0.011585 ], [ -0.011585, 0.000409, -0.00205 ], [ 0.000409, -0.00205, -0.011585 ], [ 0.00205, 0.011585, 0.000409 ], [ -0.00205, -0.011585, -0.000409 ], [ -0.000409, 0.00205, 0.011585 ], [ 0.011585, -0.000409, 0.00205 ], [ 0.000409, -0.00205, 0.011585 ], [ 0.00205, -0.011585, 0.000409 ], [ 0.011585, -0.000409, -0.00205 ], [ 0.011585, 0.000409, 0.00205 ], [ 0.00205, 0.011585, -0.000409 ], [ 0.000409, 0.00205, -0.011585 ], [ 0.011585, 0.000409, -0.00205 ], [ -0.000409, -0.00205, -0.011585 ], [ -0.00205, 0.011585, 0.000409 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.002001, 0 ], [ 0, 0, 0.002001 ], [ 0.002001, 0, 0 ], [ 0.002001, 0, 0 ], [ 0, 0, -0.002001 ], [ 0, 0.002001, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.002001, 0 ], [ 0, 0, 0.002001 ], [ -0.002001, 0, 0 ], [ -0.002001, 0, 0 ], [ 0, 0, -0.002001 ], [ 0, 0.002001, 0 ] ]

-0.003184

null

pbe

true

9fdbe67a88ac554487774ae35aaeb2eb_206_Tm16S24

[ "Al", "Lu", "V" ]

4

A2BC

Al2LuV

Al2 Lu1 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.333753, 3.333753 ], [ 3.333753, 0, 3.333753 ], [ 3.333753, 3.333753, 0 ] ]

oqmd-4594283

[ [ 0, 0, 0 ], [ 5.000630000000002, 5.000630000000002, 5.000630000000002 ], [ 3.333750000000001, 3.333750000000001, 3.333750000000001 ], [ 1.6668800000000012, 1.6668800000000012, 1.6668800000000012 ] ]

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

[ "Al", "Al", "Lu", "V" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 1.12935, 0, 0 ], [ 0, 1.12935, 0 ], [ 0, 0, 1.12935 ] ]

-20.6656

[ -0.012, -0.025, 0.461, 2.859 ]

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

3.71087

null

pbe

false

ffb1b4e5c208a7a1920f96301c033728_216_Lu1Al2V1

[ "Ba", "N", "W" ]

8

A2BC

BaN2W

Ba1 N2 W1

3

[ 1, 1, 1 ]

3

[ [ 4.04037369, 0, 0 ], [ 0, 4.04037369, 0 ], [ 0, 0, 8.174665597 ] ]

oqmd-8436287

[ [ 0, 2.02019, 1.29032 ], [ 2.02019, 0, 6.884350000000001 ], [ 2.02019, 0, 1.5997 ], [ 0, 0, 4.08733 ], [ 2.02019, 2.02019, 4.08733 ], [ 0, 2.02019, 6.57497 ], [ 2.02019, 0, 3.4351500000000006 ], [ 0, 2.02019, 4.73952 ] ]

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

[ "Ba", "Ba", "N", "N", "N", "N", "W", "W" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 19.96644846, 0, 0 ], [ 0, 19.96644846, 0 ], [ 0, 0, 21.13467397 ] ]

-66.5029

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

[ [ 0, 0, -0.069815 ], [ 0, 0, 0.069815 ], [ 0, 0, -0.010201 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.010201 ], [ 0, 0, 0.002328 ], [ 0, 0, -0.002328 ] ]

-0.019778

null

pbe

true

ae0b6f425a099fc4e89c7a4f217a0314_129_Ba2W2N4

[ "Bi", "Cd", "O", "Sb" ]

8

ABCD

BiCdOSb

Bi1 Cd1 O1 Sb1

4

[ 1, 1, 1 ]

3

[ [ 3.016508193, -3.018059357, 0 ], [ 3.016508193, 3.018059357, 0 ], [ 0, 0, 9.715324169 ] ]

oqmd-7402888

[ [ 3.01651, 1.5090300000000003, 3.71854 ], [ 3.01651, -1.5090300000000003, 5.996779999999999 ], [ 1.50825, -3.6808669350764794e-17, 0 ], [ 4.52476, 1.8412220605680338e-17, 0 ], [ 1.50825, -3.6808669350764794e-17, 4.85766 ], [ 4.52476, 1.8412220605680338e-17, 4.85766 ], [ 3.01651, -1.5090300000000003, 2.02458 ], [ 3.01651, 1.5090300000000003, 7.690739999999999 ] ]

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

[ "Bi", "Bi", "Cd", "Cd", "O", "O", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 12.36249653, 0, 0 ], [ 0, 12.07355797, 0 ], [ 0, 0, 19.03080593 ] ]

-31.2987

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

[ [ 0, 0, 0.031237 ], [ 0, 0, -0.031237 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.068087 ], [ 0, 0, 0.068087 ] ]

null

pbe

true

7119809a99ac77ab325afe5ae46a61e6_129_Cd2Bi2Sb2O2

[ "Cs", "Eu", "Hg", "Te" ]

12

A3BCD

CsEuHgTe3

Cs1 Eu1 Hg1 Te3

4

[ 1, 1, 1 ]

3

[ [ 8.945041, -2.230971, 0 ], [ 8.945041, 2.230971, 0 ], [ 0, 0, 11.878059 ] ]

oqmd-4647876

[ [ 13.385939999999998, -9.558633494918766e-17, 2.969519999999998 ], [ 4.504140000000004, 2.3173113523261358e-17, 8.908550000000002 ], [ 0, 0, 0 ], [ 0, 0, 5.939030000000004 ], [ 8.281550000000005, -4.916634573671652e-17, 2.969519999999998 ], [ 9.608529999999996, -4.888980791127947e-17, 8.908550000000002 ], [ 6.680180000000008, 5.043415656896785e-17, 0.6262100000000003 ], [ 1.2390700000000006, -1.3061826049005947e-17, 2.969519999999998 ], [ 6.680180000000008, 5.043415656896785e-17, 5.312830000000002 ], [ 11.209899999999992, -3.746800775444818e-17, 6.565239999999999 ], [ 16.651009999999992, -1.8326796682531055e-16, 8.908550000000002 ], [ 11.209899999999992, -3.746800775444818e-17, 11.251850000000005 ] ]

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

[ "Cs", "Cs", "Eu", "Eu", "Hg", "Hg", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 3.14334, 0, 0 ], [ 0, 4.1181, 0 ], [ 0, 0, 4.95902 ] ]

-35.5567

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

[ [ 0.03766, 0, 0 ], [ -0.03766, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.037804, 0, 0 ], [ 0.037804, 0, 0 ], [ 0.008279, 0, 0.026068 ], [ -0.017055, 0, 0 ], [ 0.008279, 0, -0.026068 ], [ -0.008279, 0, 0.026068 ], [ 0.017055, 0, 0 ], [ -0.008279, 0, -0.026068 ] ]

0.007662

null

pbe

false

b4b6341edfb7054771957021e09db37d_63_Cs2Eu2Hg2Te6

[ "Be", "Nb", "Rh" ]

10

A2B2C

Be2Nb2Rh

Be2 Nb2 Rh1

3

[ 1, 1, 1 ]

3

[ [ 6.144993836, 0, 0 ], [ 0, 6.144993836, 0 ], [ 0, 0, 3.509038799 ] ]

oqmd-8157050

[ [ 3.8408099999999994, 0.76831, 0 ], [ 0.76831, 2.3041900000000006, 0 ], [ 5.37668, 3.8408099999999994, 0 ], [ 2.3041900000000006, 5.37668, 0 ], [ 2.01525, 1.0572500000000002, 1.75452 ], [ 5.08775, 2.01525, 1.75452 ], [ 1.0572500000000002, 4.12975, 1.75452 ], [ 4.12975, 5.08775, 1.75452 ], [ 0, 0, 0 ], [ 3.0725, 3.0725, 0 ] ]

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

[ "Be", "Be", "Be", "Be", "Nb", "Nb", "Nb", "Nb", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 10.41568872, 0, 0 ], [ 0, 10.41568872, 0 ], [ 0, 0, 7.04838388 ] ]

-73.4976

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

[ [ -0.000305, -0.000305, 0 ], [ -0.000305, 0.000305, 0 ], [ 0.000305, -0.000305, 0 ], [ 0.000305, 0.000305, 0 ], [ -0.006509, 0.006509, 0 ], [ -0.006509, -0.006509, 0 ], [ 0.006509, 0.006509, 0 ], [ 0.006509, -0.006509, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.015349

null

pbe

false

0821dcb491b6b4c8b1a47adcb30db8a0_127_Be4Nb4Rh2

[ "Er", "In", "Rh" ]

9

ABC

ErInRh

Er1 In1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 8.272510302, 0, 0 ], [ -4.136255151, 7.164204074, 0 ], [ 0, 0, 3.17963878 ] ]

oqmd-5850740

[ [ 2.50991, 0, 0 ], [ -1.254957412729216, 2.1736499999999994, 0 ], [ 2.8813, 4.990559999999999, 0 ], [ 4.13626, 2.3880699999999995, 0 ], [ 1.3993062243474323e-16, 4.776139999999999, 0 ], [ 0, 0, 1.5898199999999998 ], [ 5.00413, 0, 1.5898199999999998 ], [ 1.6341899999999996, 2.8305, 1.5898199999999998 ], [ -2.5020628617967957, 4.3337, 1.5898199999999998 ] ]

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

[ "Er", "Er", "Er", "In", "In", "In", "Rh", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 7.97711226, 0, 0 ], [ 0, 7.97711226, 0 ], [ 0, 0, 3.89073471 ] ]

-46.4728

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

[ [ -0.006799, 0, 0 ], [ 0.0034, -0.005888, 0 ], [ 0.0034, 0.005888, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.068222, 0, 0 ], [ 0.034111, 0.059082, 0 ], [ 0.034111, -0.059082, 0 ] ]

-0.000333

null

pbe

false

3d5310fbf896f2d4226a885f7124b857_189_Er3In3Rh3

[ "Ga", "Sc", "Te" ]

5

A2B2C

GaSc2Te2

Ga1 Sc2 Te2

3

[ 1, 1, 1 ]

3

[ [ -2.416789, 2.416789, 6.535751 ], [ 2.416789, -2.416789, 6.535751 ], [ 2.416789, 2.416789, -6.535751 ] ]

oqmd-4433233

[ [ 0, 0, 0 ], [ 2.1770712097692058e-17, 2.41679, 3.267869999999996 ], [ 2.41679, 2.1770712097692058e-17, 3.267869999999996 ], [ -2.6704994134520248e-18, 2.6704994134520248e-18, 4.785229999999997 ], [ -6.551957693382132e-17, 6.551957693382132e-17, 8.286270000000004 ] ]

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

[ "Ga", "Sc", "Sc", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.4 ]

[ [ 3.08278, 0, 0 ], [ 0, 3.08278, 0 ], [ 0, 0, 3.50674 ] ]

-24.413

[ 0.002, 0.006, 0.006, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00597 ], [ 0, 0, 0.00597 ] ]

0.032854

null

pbe

false

27007a2f972ee3558596a79f4edc90f8_139_Sc2Ga1Te2

[ "Ag", "Cl", "K", "Pb" ]

10

A6B2CD

AgCl6K2Pb

Ag1 Cl6 K2 Pb1

4

[ 1, 1, 1 ]

3

[ [ -3.771956951, 3.771956951, 5.335162559 ], [ 3.771956951, -3.771956951, 5.335162559 ], [ 3.771956951, 3.771956951, -5.335162559 ] ]

oqmd-6807112

[ [ 0, 0, 0 ], [ -1.9286, 1.9286, 5.33516 ], [ 5.967584306731107e-18, -5.967584306731107e-18, 2.60784 ], [ -6.770632537237582e-18, 6.770632537237582e-18, 8.06249 ], [ 1.9286, -1.9286, 5.33516 ], [ 1.84336, 1.84336, -6.297312720094766e-17 ], [ 1.9286000000000003, 1.9286, 5.33516 ], [ -2.2075475854091202e-16, 3.77196, 2.66758 ], [ 3.77196, -2.2075475854091202e-16, 2.66758 ], [ 5.361890419266286e-17, -5.361890419266286e-17, 5.335159999999999 ] ]

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

[ "Ag", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "K", "K", "Pb" ]

2024-11-01 00:00:00

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ 5.33545325, 0, 0 ], [ 0, 5.33545325, 0 ], [ 0, 0, 5.39046467 ] ]

-32.0608

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

[ [ 0, 0, 0 ], [ 0.011509, -0.011509, 0 ], [ 0, 0, 0.014015 ], [ 0, 0, -0.014015 ], [ -0.011509, 0.011509, 0 ], [ 0.011509, 0.011509, 0 ], [ -0.011509, -0.011509, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

74d61b2b705a8501d84fa0469477759a_225_K2Ag1Pb1Cl6

[ "Rh", "Tl" ]

12

A2B

Rh2Tl

Rh2 Tl1

2

[ 1, 1, 1 ]

3

[ [ 5.575164387, 0, 0 ], [ 0, 4.397302275, 0 ], [ 0, 0, 8.229424373 ] ]

oqmd-6223759

[ [ 0.93237, 3.29798, 0.57225 ], [ 2.50914, 1.09933, 1.98849 ], [ 5.296729999999999, 1.09933, 2.12623 ], [ 3.71996, 3.29798, 3.54247 ], [ 1.85521, 1.09933, 4.68696 ], [ 0.27844, 3.29798, 6.1032 ], [ 3.06602, 3.29798, 6.24094 ], [ 4.64279, 1.09933, 7.657179999999999 ], [ 3.77767, 3.29798, 0.80462 ], [ 0.99009, 3.29798, 3.3101 ], [ 4.58508, 1.09933, 4.91933 ], [ 1.7975, 1.09933, 7.424810000000001 ] ]

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

[ "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Tl", "Tl", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 16.12519651, 0, 0 ], [ 0, 8.48175175, 0 ], [ 0, 0, 16.10087285 ] ]

-65.437

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

[ [ -0.025955, 0, -0.003806 ], [ -0.06575, 0, -0.007874 ], [ -0.06575, 0, 0.007874 ], [ -0.025955, 0, 0.003806 ], [ 0.025955, 0, -0.003806 ], [ 0.06575, 0, -0.007874 ], [ 0.06575, 0, 0.007874 ], [ 0.025955, 0, 0.003806 ], [ -0.033599, 0, -0.008166 ], [ -0.033599, 0, 0.008166 ], [ 0.033599, 0, -0.008166 ], [ 0.033599, 0, 0.008166 ] ]

-0.000776

null

pbe

false

b560684bbde1835c2768887b82cf3325_62_Tl4Rh8

[ "Ac", "B", "Pb" ]

6

A4BC

AcB4Pb

Ac1 B4 Pb1

3

[ 1, 1, 1 ]

3

[ [ 3.313737773, 0, 0 ], [ -1.656868887, 2.869781093, 0 ], [ 0, 0, 9.100349681 ] ]

oqmd-8054456

[ [ 0, 0, 4.55017 ], [ 1.6568700000000005, 0.95659, 2.3085000000000004 ], [ -1.1776087417217982e-16, 1.91319, 2.3085000000000004 ], [ 1.6568700000000005, 0.95659, 6.79185 ], [ -1.1776087417217982e-16, 1.91319, 6.79185 ], [ 0, 0, 0 ] ]

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

[ "Ac", "B", "B", "B", "B", "Pb" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 10.63911622, 0, 0 ], [ 0, 10.63911622, 0 ], [ 0, 0, 9.51652731 ] ]

-32.1087

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

[ [ 0, 0, 0 ], [ 0, 0, -0.000872 ], [ 0, 0, -0.000872 ], [ 0, 0, 0.000872 ], [ 0, 0, 0.000872 ], [ 0, 0, 0 ] ]

0.009061

null

pbe

false

2c8e24cc371775f5b744562142741b95_191_Ac1B4Pb1

[ "Ac", "Os", "Tl" ]

3

ABC

AcOsTl

Ac1 Os1 Tl1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.484338, 3.484338 ], [ 3.484338, 0, 3.484338 ], [ 3.484338, 3.484338, 0 ] ]

oqmd-2896273

[ [ 1.7421700000000029, 1.7421700000000029, 1.7421700000000029 ], [ 0, 0, 0 ], [ 5.226510000000001, 5.226510000000001, 5.226510000000001 ] ]

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

[ "Ac", "Os", "Tl" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.05725, 0, 0 ], [ 0, 6.05725, 0 ], [ 0, 0, 6.05725 ] ]

-16.7289

[ 0, 0, 0 ]

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

-0.003603

null

pbe

true

0c4412eafca3887afe3a6f25fdb7d7bf_216_Ac1Tl1Os1

[ "Pd", "Se" ]

6

A2B

PdSe2

Pd1 Se2

2

[ 1, 1, 1 ]

3

[ [ 5.119336386, 0, 0 ], [ 0, 6.215045959, 0 ], [ 0, 0, 3.94391848 ] ]

oqmd-5672487

[ [ 2.559669999999998, 0, 0 ], [ 0, 3.10752, 1.9719600000000008 ], [ 3.5522999999999985, 2.3938499999999983, 0 ], [ 1.5670400000000024, 3.8212000000000006, 0 ], [ 0.9926300000000006, 0.713670000000002, 1.9719600000000008 ], [ 4.12671, 5.501369999999999, 1.9719600000000008 ] ]

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

[ "Pd", "Pd", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 11.46180579, 0, 0 ], [ 0, 14.80114369, 0 ], [ 0, 0, 16.38594543 ] ]

-25.8525

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.022453, 0.006395, 0 ], [ -0.022453, -0.006395, 0 ], [ 0.022453, -0.006395, 0 ], [ -0.022453, 0.006395, 0 ] ]

null

pbe

true

8acc29b9bd5e19895ac15c5a6ba6223b_58_Pd2Se4

[ "Co", "Sc", "Sm" ]

3

ABC

CoScSm

Co1 Sc1 Sm1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.211959, 3.211959 ], [ 3.211959, 0, 3.211959 ], [ 3.211959, 3.211959, 0 ] ]

oqmd-2915368

[ [ 1.6059799999999975, 1.6059799999999975, 1.6059799999999975 ], [ 4.81794, 4.81794, 4.81794 ], [ 0, 0, 0 ] ]

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

[ "Co", "Sc", "Sm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 27.25243, 0, 0 ], [ 0, 27.25243, 0 ], [ 0, 0, 27.25243 ] ]

-15.745

[ 0, 0, 0 ]

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

-0.00205

null

pbe

true

9a3d408011876a2bb6a19dd71572a6e6_216_Sm1Sc1Co1

[ "Cd", "Cu", "Hf" ]

6

ABC

CdCuHf

Cd1 Cu1 Hf1

3

[ 1, 1, 1 ]

3

[ [ 3.314927983, 0, 0 ], [ 0, 3.314927983, 0 ], [ 0, 0, 9.69596736 ] ]

oqmd-6582874

[ [ 0, 1.6574599999999995, 0.87476 ], [ 1.6574599999999995, 0, 8.82121 ], [ 0, 1.6574599999999995, 4.2405 ], [ 1.6574599999999995, 0, 5.45547 ], [ 1.6574599999999995, 0, 2.8045300000000006 ], [ 0, 1.6574599999999995, 6.89144 ] ]

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

[ "Cd", "Cd", "Cu", "Cu", "Hf", "Hf" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 16.02887657, 0, 0 ], [ 0, 16.02887657, 0 ], [ 0, 0, 101.24132562 ] ]

-29.0177

[ 0.001, 0, 0.002, 0.003, 0.02, 0.02 ]

[ [ 0, 0, -0.026668 ], [ 0, 0, 0.026668 ], [ 0, 0, -0.060694 ], [ 0, 0, 0.060694 ], [ 0, 0, 0.010133 ], [ 0, 0, -0.010133 ] ]

0.079647

null

pbe

true

4cdbcc839d5932ad5e4383809416de76_129_Hf2Cd2Cu2

[ "Ce", "Nd", "Si" ]

8

A4B3C

CeNd3Si4

Ce1 Nd3 Si4

3

[ 1, 1, 1 ]

3

[ [ 5.952892708, 0, 0 ], [ 0, 3.958655827, 0 ], [ -0.028217941, 0, 8.292960652 ] ]

oqmd-6861877

[ [ 2.2756599999999993, 0, 6.80642 ], [ 3.65372, 1.97933, 1.49499 ], [ 0.6701099999999999, 0, 2.65732 ], [ 5.25517, 1.97933, 5.63205 ], [ 0.70793, 1.97933, 0.31104 ], [ 3.69141, 0, 3.84348 ], [ 2.24245, 1.97933, 4.41421 ], [ 5.20224, 0, 8.01236 ] ]

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

[ "Ce", "Nd", "Nd", "Nd", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.125, 0.375, 0.5 ]

[ [ 1.04717615, 0, -0.11542238 ], [ 0, 0.3019663, 0 ], [ -0.11542238, 0, 1.27284527 ] ]

-46.7837

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

[ [ -0.004727, 0, 0.004823 ], [ -0.016405, 0, -0.015525 ], [ -0.011151, 0, 0.013125 ], [ 0.017152, 0, -0.003777 ], [ -0.005846, 0, -0.003428 ], [ 0.015576, 0, 0.004022 ], [ 0.012758, 0, -0.008461 ], [ -0.007357, 0, 0.009221 ] ]

0.016531

null

pbe

false

6a2154fd5661cf84777922e76b2a06e4_6_Ce1Nd3Si4

[ "Ba", "Be", "Mo", "Os" ]

4

ABCD

BaBeMoOs

Ba1 Be1 Mo1 Os1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.312493, 3.312493 ], [ 3.312493, 0, 3.312493 ], [ 3.312493, 3.312493, 0 ] ]

oqmd-2966400

[ [ 0, 0, 0 ], [ 4.968740000000002, 4.968740000000002, 4.968740000000002 ], [ 1.656249999999999, 1.656249999999999, 1.656249999999999 ], [ 3.3124899999999973, 3.3124899999999973, 3.3124899999999973 ] ]

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

[ "Ba", "Be", "Mo", "Os" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 4.75649, 0, 0 ], [ 0, 4.75649, 0 ], [ 0, 0, 4.75649 ] ]

-23.1527

[ 0, 0, 0, 0 ]

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

0.003039

null

pbe

true

d44a94e25f934ffbe9bb51969ce8aa0c_216_Ba1Be1Mo1Os1

[ "Bi", "Cs", "F", "Li" ]

10

A6B2CD

BiCs2F6Li

Bi1 Cs2 F6 Li1

4

[ 1, 1, 1 ]

3

[ [ 0, 4.367331923, 4.367331923 ], [ 4.367331923, 0, 4.367331923 ], [ 4.367331923, 4.367331923, 0 ] ]

oqmd-5474068

[ [ 0, 0, 0 ], [ 2.1836699999999984, 2.1836699999999984, 2.1836699999999984 ], [ 6.550999999999998, 6.550999999999998, 6.550999999999998 ], [ 2.274939999999998, 4.36733, 4.36733 ], [ 4.36733, 2.274939999999998, 4.36733 ], [ 4.36733, 4.36733, 6.459720000000003 ], [ 4.36733, 4.36733, 2.274939999999998 ], [ 4.36733, 6.459720000000003, 4.36733 ], [ 6.459720000000003, 4.36733, 4.36733 ], [ 4.36733, 4.36733, 4.36733 ] ]

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

[ "Bi", "Cs", "Cs", "F", "F", "F", "F", "F", "F", "Li" ]

2024-11-01 00:00:00

[ 0.1, 0.2, 0.6, 0.1 ]

[ [ 48.45787669, 0, 0 ], [ 0, 48.45787669, 0 ], [ 0, 0, 48.45787669 ] ]

-45.3595

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.004351, 0, 0 ], [ 0, -0.004351, 0 ], [ 0, 0, 0.004351 ], [ 0, 0, -0.004351 ], [ 0, 0.004351, 0 ], [ 0.004351, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

93e4a8a6e174dfffd79229f7eea424d2_225_Cs2Li1Bi1F6

[ "Ga", "N", "O", "Pa" ]

8

ABCD

GaNOPa

Ga1 N1 O1 Pa1

4

[ 1, 1, 1 ]

3

[ [ -1.880036, -3.256316, 0 ], [ 0, 0, 6.160825 ], [ -4.874307, 2.814182, 0 ] ]

oqmd-3690388

[ [ -2.29433, -0.8462499999999982, 6.024939999999999 ], [ -4.46002, 0.40410999999999936, 2.944529999999999 ], [ -1.5529205915237594, 0.8965789754513855, 5.085819999999999 ], [ -3.3213996225784865, 1.9176106537128603, 2.005409999999999 ], [ -1.2499600000000002, -1.44921, 2.9840500000000008 ], [ -5.50438, 1.0070900000000005, 6.064460000000001 ], [ -1.4053890635659607, 0.8114016219503989, 2.872070000000002 ], [ -3.468931150536285, 2.002788007213847, 5.952480000000002 ] ]

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

[ "Ga", "Ga", "N", "N", "O", "O", "Pa", "Pa" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 24.19434, 9.13174, 0 ], [ 9.13174, 34.73874, 0 ], [ 0, 0, 32.3966 ] ]

-59.1354

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

[ [ -0.034183, 0.019735, 0.021846 ], [ 0.034183, -0.019735, 0.021846 ], [ 0.056773, -0.032778, 0.028999 ], [ -0.056773, 0.032778, 0.028999 ], [ -0.02228, 0.012863, 0.000217 ], [ 0.02228, -0.012863, 0.000217 ], [ -0.071969, 0.041551, -0.051063 ], [ 0.071969, -0.041551, -0.051063 ] ]

1.99994

null

pbe

true

2be7cb8e221695841675300ffd634d22_26_Pa2Ga2N2O2

[ "Mo", "Ni", "Sc", "Si" ]

4

ABCD

MoNiScSi

Mo1 Ni1 Sc1 Si1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.065772, 3.065772 ], [ 3.065772, 0, 3.065772 ], [ 3.065772, 3.065772, 0 ] ]

oqmd-3315847

[ [ 1.5328899999999988, 1.5328899999999988, 1.5328899999999988 ], [ 4.598660000000002, 4.598660000000002, 4.598660000000002 ], [ 3.0657699999999974, 3.0657699999999974, 3.0657699999999974 ], [ 0, 0, 0 ] ]

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

[ "Mo", "Ni", "Sc", "Si" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.29309, 0, 0 ], [ 0, 5.29309, 0 ], [ 0, 0, 5.29309 ] ]

-28.8919

[ 0, 0, 0, 0 ]

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

0.374283

null

pbe

true

3e1b4152be72edc1b9d4914c0cd293f2_216_Sc1Si1Ni1Mo1

[ "C", "Sr" ]

18

A8B

C8Sr

C8 Sr1

2

[ 1, 1, 1 ]

3

[ [ 0, 4.32503948, 9.52414128 ], [ 2.495476866, 0, 9.52414128 ], [ 2.495476866, 4.32503948, 0 ] ]

oqmd-7888572

[ [ 1.25119, 3.60247, 11.95258 ], [ 2.4921, 1.44371, 11.90594 ], [ 1.25112, 5.04385, 11.90441 ], [ 2.49203, 2.88509, 11.85777 ], [ 1.25112, 3.606230000000001, 7.14387 ], [ 2.49885, 1.44371, 7.142340000000001 ], [ 2.4989299999999997, 2.88509, 7.190509999999999 ], [ 1.25119, 5.047610000000001, 7.0957 ], [ 3.73984, 3.606230000000001, 11.90441 ], [ 2.4989299999999997, 5.764989999999999, 11.85777 ], [ 3.73976, 5.04761, 11.95258 ], [ 2.49885, 7.20637, 11.90594 ], [ 2.49203, 5.76499, 7.19051 ], [ 3.73976, 3.60247, 7.095699999999999 ], [ 3.739840000000001, 5.043850000000001, 7.14387 ], [ 2.4921, 7.206369999999999, 7.14234 ], [ 0, 0, 0 ], [ 1.2477399999999998, 2.16252, 4.76207 ] ]

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

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.8888888888888888, 0.1111111111111111 ]

[ [ 16.86733602, 0, 0 ], [ 0, 16.01752943, 0 ], [ 0, 0, 15.31146422 ] ]

-151.461

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

[ [ -0.000272, -0.002254, 0.01498 ], [ 0.001826, -0.004129, 0.005515 ], [ -0.001826, 0.004129, -0.005515 ], [ 0.000272, 0.002254, -0.01498 ], [ -0.001826, -0.004129, 0.005515 ], [ -0.001826, -0.004129, -0.005515 ], [ -0.000272, 0.002254, 0.01498 ], [ -0.000272, 0.002254, -0.01498 ], [ 0.001826, -0.004129, -0.005515 ], [ -0.000272, -0.002254, -0.01498 ], [ 0.000272, 0.002254, 0.01498 ], [ -0.001826, 0.004129, 0.005515 ], [ 0.000272, -0.002254, 0.01498 ], [ 0.000272, -0.002254, -0.01498 ], [ 0.001826, 0.004129, 0.005515 ], [ 0.001826, 0.004129, -0.005515 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

8fd865134c7f2dfc8e06b90a2f68dfc3_70_Sr2C16

[ "O", "Tl" ]

3

A2B

OTl2

O1 Tl2

2

[ 1, 1, 1 ]

3

[ [ 3.602049624, 0, 0 ], [ -1.801024812, 3.11946648, 0 ], [ 0, 0, 6.171978529 ] ]

oqmd-7903922

[ [ 0, 0, 0 ], [ -4.436307847998971e-17, 2.0796399999999995, 1.49588 ], [ 1.8010199999999998, 1.0398199999999995, 4.6761 ] ]

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

[ "O", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 13.52708799, 0, 0 ], [ 0, 13.52708799, 0 ], [ 0, 0, 17.35875316 ] ]

-11.3987

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.023329 ], [ 0, 0, 0.023329 ] ]

null

pbe

false

371bd53e2e4f966e7731cd139a83f97d_164_Tl2O1

[ "Ru", "Zn" ]

4

A3B

Ru3Zn

Zn1 Ru3

2

[ 1, 1, 1 ]

3

[ [ 3.72490231, 0, 0 ], [ 0, 3.72490231, 0 ], [ -1.86245115, -1.86245115, 4.01391445 ] ]

agm002193816

[ [ 2.4999999848063226e-9, 1.8624511574999998, 2.006957225 ], [ 1.8624511574999998, 2.4999999848063226e-9, 2.006957225 ], [ 1.862451155, 1.862451155, 0 ], [ 0, 0, 0 ] ]

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

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

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 8.680209, 0, 0 ], [ 0, 8.680209, 0 ], [ 0, 0, 4.1176405 ] ]

-28.506028

[ 0, 0, 0, 0 ]

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

0

3.617675

pbe

true

fbbde73c7217167270674902e3d39761_139_Zn1Ru3

[ "Ho", "Pt", "Sn" ]

6

ABC

HoPtSn

Ho1 Pt1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 4.617914447, 0, 0 ], [ -2.308957224, 3.999231224, 0 ], [ 0, 0, 7.1711207 ] ]

oqmd-5631886

[ [ 0, 0, 1.699880000000003 ], [ 0, 0, 5.285440000000004 ], [ -2.3718089024820266e-15, 2.666150000000001, 0.36008999999999974 ], [ 2.3089599999999972, 1.3330800000000016, 3.9456499999999974 ], [ -2.3718089024820266e-15, 2.666150000000001, 3.318370000000003 ], [ 2.3089599999999972, 1.3330800000000016, 6.903929999999997 ] ]

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

[ "Ho", "Ho", "Pt", "Pt", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 11.3001057, 0, 0 ], [ 0, 11.3001057, 0 ], [ 0, 0, 9.48114643 ] ]

-35.3728

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

[ [ 0, 0, -0.098777 ], [ 0, 0, -0.098777 ], [ 0, 0, 0.005266 ], [ 0, 0, 0.005266 ], [ 0, 0, 0.09351 ], [ 0, 0, 0.09351 ] ]

-0.009728

null

pbe

true

b1b34a8f1fd6fa6e2dac9fee1eb2966c_186_Ho2Sn2Pt2

[ "As", "Nd", "O", "Sc" ]

8

ABCD

AsNdOSc

As1 Nd1 O1 Sc1

4

[ 1, 1, 1 ]

3

[ [ 4.208509947, 0, 0 ], [ 0, 5.064482197, 0 ], [ 0, 0, 7.260611138 ] ]

oqmd-7147192

[ [ 0, 0.79288, 2.1304099999999995 ], [ 0, 4.27161, 5.760719999999999 ], [ 2.10425, 4.2937, 0.65391 ], [ 2.10425, 0.7707899999999999, 4.28422 ], [ 2.10425, 3.4025499999999997, 3.10705 ], [ 2.10425, 1.66194, 6.737360000000001 ], [ 0, 3.3234999999999997, 3.2134 ], [ 0, 1.74099, 6.84371 ] ]

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

[ "As", "As", "Nd", "Nd", "O", "O", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.7578395, 0, 0 ], [ 0, 11.77285809, 0 ], [ 0, 0, 13.50387743 ] ]

-57.7213

[ -0.002, -0.001, 0.044, 0.043, -0.003, -0.003, 0.073, 0.071 ]

[ [ 0, -0.008937, 0.001393 ], [ 0, 0.008937, 0.001393 ], [ 0, -0.004181, -0.012273 ], [ 0, 0.004181, -0.012273 ], [ 0, -0.021017, 0.008356 ], [ 0, 0.021017, 0.008356 ], [ 0, 0.035881, 0.002524 ], [ 0, -0.035881, 0.002524 ] ]

0.441321

null

pbe

true

04a4931b0f5efbed05e582e5333da860_26_Nd2Sc2As2O2

[ "Be", "Cu", "Ge", "Pd" ]

4

ABCD

BeCuGePd

Be1 Cu1 Ge1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.970595, 2.970595 ], [ 2.970595, 0, 2.970595 ], [ 2.970595, 2.970595, 0 ] ]

oqmd-2599907

[ [ 1.4853, 1.4853, 1.4853 ], [ 4.45589, 4.45589, 4.45589 ], [ 0, 0, 0 ], [ 2.9705899999999996, 2.9705899999999996, 2.9705899999999996 ] ]

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

[ "Be", "Cu", "Ge", "Pd" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.12216, 0, 0 ], [ 0, 6.12216, 0 ], [ 0, 0, 6.12216 ] ]

-17.3728

[ 0, 0, 0, 0 ]

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

null

pbe

true

2f2763a49f8f3e6c8e601ceff9883c7c_216_Be1Cu1Ge1Pd1

[ "Ag", "H", "Rh" ]

5

A3BC

AgH3Rh

Ag1 H3 Rh1

3

[ 1, 1, 1 ]

3

[ [ 5.216786358, -1.547988915, 0 ], [ 5.216786358, 1.547988915, 0 ], [ -0.67981999, 0, 2.789697642 ] ]

oqmd-5989692

[ [ 3.82127, -1.2320481920655912e-16, 2.3286900000000004 ], [ 2.50588, -4.2521013914230827e-17, 0.3415500000000001 ], [ 7.05283, -2.133708165845995e-16, 1.63587 ], [ -0.23719, 8.240900390914346e-18, 2.62605 ], [ 1.12771, -3.0273519679854266e-17, 1.47763 ] ]

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

[ "Ag", "H", "H", "H", "Rh" ]

2024-11-01 00:00:00

[ 0.2, 0.6, 0.2 ]

[ [ 28.13717128, 0, 0.16914083 ], [ 0, 29.99776546, 0 ], [ 0.16914083, 0, 28.47986607 ] ]

-19.9821

[ 0, 0, 0, 0, 0 ]

[ [ -0.031993, 0, -0.00368 ], [ -0.06614, 0, -0.009254 ], [ -0.075322, 0, -0.018494 ], [ -0.00083, 0, -0.00102 ], [ 0.174285, 0, 0.032449 ] ]

0.002407

null

pbe

false

cdc604c7a236c34948c1e04dd2bd544a_8_Ag1H3Rh1

[ "Au", "Ga", "Sb" ]

12

ABC

AuGaSb

Au1 Ga1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 6.360428184, 0, 0 ], [ 0, 4.071949065, 0 ], [ 0, 0, 10.458569055 ] ]

oqmd-6228162

[ [ 3.0794, 3.05396, 2.0471 ], [ 6.2596099999999995, 3.05396, 3.18218 ], [ 0.10082, 1.01799, 7.27639 ], [ 3.28103, 1.01799, 8.41147 ], [ 3.95648, 1.01799, 0.56103 ], [ 0.77626, 1.01799, 4.66825 ], [ 5.58417, 3.05396, 5.7903199999999995 ], [ 2.40395, 3.05396, 9.89754 ], [ 0.23231, 1.01799, 1.28511 ], [ 3.41252, 1.01799, 3.94417 ], [ 2.94791, 3.05396, 6.514399999999999 ], [ 6.12812, 3.05396, 9.17346 ] ]

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

[ "Au", "Au", "Au", "Au", "Ga", "Ga", "Ga", "Ga", "Sb", "Sb", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.9861004, 0, 0 ], [ 0, 6.72136766, 0 ], [ 0, 0, 6.70396698 ] ]

-42.3271

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

[ [ 0.021169, 0, -0.053454 ], [ 0.021169, 0, 0.053454 ], [ -0.021169, 0, -0.053454 ], [ -0.021169, 0, 0.053454 ], [ -0.022941, 0, 0.025995 ], [ -0.022941, 0, -0.025995 ], [ 0.022941, 0, 0.025995 ], [ 0.022941, 0, -0.025995 ], [ -0.056291, 0, -0.07105 ], [ -0.056291, 0, 0.07105 ], [ 0.056291, 0, -0.07105 ], [ 0.056291, 0, 0.07105 ] ]

null

pbe

true

3bf65a83c5a849ea53b25c43f08e866f_62_Ga4Sb4Au4

[ "B", "Fe", "Rb" ]

6

A4BC

B4FeRb

B4 Fe1 Rb1

3

[ 1, 1, 1 ]

3

[ [ 3.038428327, 0, 0 ], [ -1.519214163, 2.631356118, 0 ], [ 0, 0, 8.229637991 ] ]

oqmd-5907011

[ [ 1.5192099999999995, 0.8771200000000001, 2.64876 ], [ 5.1761399278729205e-17, 1.7542400000000002, 2.64876 ], [ 1.5192099999999995, 0.8771200000000001, 5.58088 ], [ 5.1761399278729205e-17, 1.7542400000000002, 5.58088 ], [ 0, 0, 4.11482 ], [ 0, 0, 0 ] ]

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

[ "B", "B", "B", "B", "Fe", "Rb" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 5.97238144, 0, 0 ], [ 0, 5.97238144, 0 ], [ 0, 0, 6.92664656 ] ]

-34.6911

[ 0.031, 0.031, 0.031, 0.031, 2.158, -0.004 ]

[ [ 0, 0, 0.005133 ], [ 0, 0, 0.005133 ], [ 0, 0, -0.005133 ], [ 0, 0, -0.005133 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.29858

null

pbe

true

bf8cb8c089a7e628260e78fe58acaaa3_191_Rb1Fe1B4

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

3

ABC

AcKPm

Ac1 K1 Pm1

3

[ 1, 1, 1 ]

3

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

oqmd-3242307

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

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

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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

-6.95343

[ 0, 0, 0 ]

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

1.18124

null

pbe

true

4a4646476c9ac54f15bedb89fda5243b_216_K1Ac1Pm1

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

12

ABC

AsFeTi

As1 Fe1 Ti1

3

[ 1, 1, 1 ]

3

[ [ 6.153153762, 0, 0 ], [ 0, 3.779020039, 0 ], [ 0, 0, 6.992353473 ] ]

oqmd-5608541

[ [ 1.4243199999999976, 2.834270000000001, 0.8397899999999975 ], [ 4.5009, 2.834270000000001, 2.656390000000003 ], [ 1.6522599999999987, 0.9447600000000016, 4.335969999999998 ], [ 4.728840000000001, 0.9447600000000016, 6.152569999999996 ], [ 5.248849999999999, 2.834270000000001, 0.416 ], [ 2.172270000000003, 2.834270000000001, 3.08018 ], [ 3.9808799999999978, 0.9447600000000016, 3.91218 ], [ 0.9043099999999996, 0.9447600000000016, 6.576360000000001 ], [ 3.20836, 0.9447600000000016, 1.3140500000000008 ], [ 0.13178000000000015, 0.9447600000000016, 2.182129999999999 ], [ 6.021369999999997, 2.834270000000001, 4.810230000000001 ], [ 2.9447999999999985, 2.834270000000001, 5.67831 ] ]

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

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 9.09964967, 0, 0 ], [ 0, 10.8027499, 0 ], [ 0, 0, 10.61303291 ] ]

-91.1743

[ -0.002, -0.002, -0.002, -0.002, 0.179, 0.195, 0.195, 0.179, 0.01, 0.007, 0.007, 0.01 ]

[ [ 0.02422, 0, 0.003941 ], [ 0.02422, 0, -0.003941 ], [ -0.02422, 0, 0.003941 ], [ -0.02422, 0, -0.003941 ], [ 0.018483, 0, 0.014406 ], [ 0.018483, 0, -0.014406 ], [ -0.018483, 0, 0.014406 ], [ -0.018483, 0, -0.014406 ], [ -0.010782, 0, 0.017624 ], [ -0.010782, 0, -0.017624 ], [ 0.010782, 0, 0.017624 ], [ 0.010782, 0, -0.017624 ] ]

0.790453

null

pbe

false

75478771118fd51898d27a74acb5f484_62_Ti4Fe4As4

[ "Al", "Ba", "O", "P" ]

50

A16B4C3D2

Al2Ba3O16P4

Al2 Ba3 O16 P4

4

[ 1, 1, 1 ]

3

[ [ 8.871050016, 0, 0 ], [ -2.897340095, 8.855764455, 0 ], [ -0.589872661, -3.296114495, 9.05417231 ] ]

oqmd-9834007

[ [ 0.0020200000000005023, 6.354100000000001, 0.22504 ], [ 4.76868, 6.1271, 2.01803 ], [ 0.6151600000000002, -0.5674499999999999, 7.036139999999999 ], [ 5.381820000000001, -0.7944499999999994, 8.82913 ], [ 2.6624000000000003, 1.0777, 1.3129999999999995 ], [ 7.852530000000001, 0.8565700000000003, 3.6001 ], [ 1.4953, 4.72785, 3.85233 ], [ 3.88854, 0.8318000000000003, 5.20184 ], [ -2.4686899999999996, 4.703080000000001, 5.454069999999999 ], [ 2.7214400000000007, 4.48195, 7.74117 ], [ 4.98832, 6.060120000000001, 0.27905 ], [ 7.485550000000001, 3.0731, 0.6341599999999998 ], [ 1.4841899999999997, 7.41345, 0.71022 ], [ 0.4203500000000001, 4.82669, 1.09249 ], [ 6.5210300000000005, -0.2425299999999999, 1.30247 ], [ 5.07918, 2.5433900000000005, 1.38176 ], [ -0.99156, 7.309310000000001, 1.4432999999999998 ], [ 0.5495200000000005, 2.58019, 2.15928 ], [ 3.0709000000000004, 6.450120000000002, 2.4061799999999995 ], [ 5.181530000000001, 4.62701, 2.8053099999999995 ], [ 5.821220000000001, 7.22932, 2.8622899999999993 ], [ 4.553130000000001, -0.33493, 2.95151 ], [ 3.4154299999999997, 2.8493999999999997, 3.20322 ], [ 1.68472, -0.1587499999999998, 3.54484 ], [ -0.9176400000000002, 6.116880000000001, 3.70349 ], [ 5.81067, 2.4813800000000006, 3.85243 ], [ -0.42682999999999993, 3.0782700000000003, 5.20174 ], [ 6.30148, -0.5572299999999998, 5.350679999999999 ], [ 3.69912, 5.7184, 5.50933 ], [ 1.96841, 2.71025, 5.850949999999999 ], [ 0.83071, 5.894580000000001, 6.10266 ], [ -0.4373800000000001, -1.6696699999999998, 6.19189 ], [ 0.20231000000000013, 0.93264, 6.24886 ], [ 2.3129400000000007, -0.8904699999999997, 6.64799 ], [ 4.83431, 2.9794600000000004, 6.8949 ], [ 6.3754, -1.7496599999999995, 7.610869999999999 ], [ 0.3046599999999999, 3.01626, 7.672409999999999 ], [ -1.13719, 5.802180000000001, 7.751699999999999 ], [ 4.963489999999999, 0.7329600000000006, 7.961679999999999 ], [ 3.8996400000000007, -1.8538, 8.343950000000001 ], [ -2.10171, 2.4865500000000007, 8.42001 ], [ 0.3955200000000002, -0.5004700000000001, 8.77512 ], [ 0.08818000000000038, 3.3211799999999996, 0.9027099999999998 ], [ 2.44222, 7.814700000000002, 1.87255 ], [ 4.877760000000001, 3.097820000000001, 2.8077399999999995 ], [ -1.4610200000000002, 7.3073, 2.9410499999999997 ], [ 6.844860000000001, -1.7476499999999997, 6.113129999999999 ], [ 0.5060799999999995, 2.461830000000001, 6.24643 ], [ 2.9416199999999995, -2.25506, 7.18162 ], [ 5.295660000000002, 2.23847, 8.15146 ] ]

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

[ "Al", "Al", "Al", "Al", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "P", "P", "P", "P", "P", "P", "P", "P" ]

2024-11-01 00:00:00

[ 0.08, 0.12, 0.64, 0.16 ]

[ [ 40.67979818, 0.03194309, -0.03688552 ], [ 0.03194309, 40.79250297, 0.66716455 ], [ -0.03688552, 0.66716455, 41.2806624 ] ]

-366.745

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

[ [ 0.045016, 0.043212, 0.015382 ], [ -0.034281, 0.007028, -0.000795 ], [ 0.034281, -0.007028, 0.000795 ], [ -0.045016, -0.043212, -0.015382 ], [ 0.030848, -0.018896, -0.005534 ], [ -0.007852, 0.001975, -0.001643 ], [ 0.008109, 0.015887, -0.004569 ], [ -0.008109, -0.015887, 0.004569 ], [ 0.007852, -0.001975, 0.001643 ], [ -0.030848, 0.018896, 0.005534 ], [ 0.016037, 0.001868, 0.028314 ], [ -0.024441, 0.024679, 0.007995 ], [ 0.000856, -0.003616, -0.027847 ], [ -0.013554, 0.014734, 0.0062 ], [ 0.042201, 0.044094, -0.017998 ], [ 0.013826, -0.000154, 0.005853 ], [ -0.036998, 0.004207, 0.058608 ], [ -0.013166, 0.03714, 0.000125 ], [ 0.012761, -0.019847, -0.00773 ], [ 0.029877, 0.025878, 0.003333 ], [ 0.038024, -0.011034, 0.016703 ], [ 0.039491, 0.011235, 0.005328 ], [ 0.007814, 0.036156, -0.014798 ], [ -0.006756, 0.008038, 0.009563 ], [ 0.009917, -0.015172, -0.007343 ], [ 0.025884, 0.009242, 0.008232 ], [ -0.025884, -0.009242, -0.008232 ], [ -0.009917, 0.015172, 0.007343 ], [ 0.006756, -0.008038, -0.009563 ], [ -0.007814, -0.036156, 0.014798 ], [ -0.039491, -0.011235, -0.005328 ], [ -0.038024, 0.011034, -0.016703 ], [ -0.029877, -0.025878, -0.003333 ], [ -0.012761, 0.019847, 0.00773 ], [ 0.013166, -0.03714, -0.000125 ], [ 0.036998, -0.004207, -0.058608 ], [ -0.013826, 0.000154, -0.005853 ], [ -0.042201, -0.044094, 0.017998 ], [ 0.013554, -0.014734, -0.0062 ], [ -0.000856, 0.003616, 0.027847 ], [ 0.024441, -0.024679, -0.007995 ], [ -0.016037, -0.001868, -0.028314 ], [ 0.026147, -0.021779, 0.017559 ], [ -0.094913, 0.003471, 0.029742 ], [ -0.04006, -0.040579, -0.012695 ], [ -0.009097, 0.005135, -0.064534 ], [ 0.009097, -0.005135, 0.064534 ], [ 0.04006, 0.040579, 0.012695 ], [ 0.094913, -0.003471, -0.029742 ], [ -0.026147, 0.021779, -0.017559 ] ]

null

pbe

false

008bbcb539f2497f385ed95a48c8d624_2_Ba6Al4P8O32

[ "Dy", "In", "Te", "Zn" ]

24

A3BCD

DyInTe3Zn

Dy1 In1 Te3 Zn1

4

[ 1, 1, 1 ]

3

[ [ 9.00026485, 0, 0 ], [ 0, 4.605132954, 0 ], [ 0, 0, 17.609445312 ] ]

oqmd-5394516

[ [ 6.779739999999998, 1.1512800000000016, 0.7760300000000009 ], [ 2.2796100000000012, 1.1512800000000016, 8.028689999999996 ], [ 6.72065, 3.453849999999998, 9.580750000000007 ], [ 2.2205200000000036, 3.453849999999998, 16.833410000000004 ], [ 0.6519900000000003, 3.453849999999998, 3.820900000000003 ], [ 5.152129999999999, 3.453849999999998, 4.983820000000009 ], [ 3.848139999999997, 1.1512800000000016, 12.625619999999996 ], [ 8.348270000000003, 1.1512800000000016, 13.78854 ], [ 1.1127299999999976, 1.1512800000000016, 0.9496600000000004 ], [ 4.511770000000002, 3.453849999999998, 1.5683700000000005 ], [ 7.252820000000003, 1.1512800000000016, 3.7280100000000034 ], [ 2.752689999999997, 1.1512800000000016, 5.076710000000007 ], [ 0.01163999999999997, 3.453849999999998, 7.236350000000003 ], [ 5.612869999999997, 1.1512800000000016, 7.855060000000007 ], [ 3.387399999999998, 3.453849999999998, 9.754379999999998 ], [ 8.988619999999996, 1.1512800000000016, 10.37309 ], [ 6.247569999999995, 3.453849999999998, 12.532729999999995 ], [ 1.7474399999999988, 3.453849999999998, 13.88143 ], [ 4.48849, 1.1512800000000016, 16.041069999999998 ], [ 7.8875300000000035, 3.453849999999998, 16.659779999999998 ], [ 3.2934100000000015, 1.1512800000000016, 2.5030700000000055 ], [ 7.7935500000000015, 1.1512800000000016, 6.301650000000005 ], [ 1.2067200000000031, 3.453849999999998, 11.30779 ], [ 5.706849999999999, 3.453849999999998, 15.106369999999997 ] ]

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

[ "Dy", "Dy", "Dy", "Dy", "In", "In", "In", "In", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 1.05533402, 0, 0 ], [ 0, 1.50561877, 0 ], [ 0, 0, 0.92436576 ] ]

-88.1722

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

[ [ -0.007307, 0, 0.006148 ], [ -0.007307, 0, -0.006148 ], [ 0.007307, 0, 0.006148 ], [ 0.007307, 0, -0.006148 ], [ -0.013473, 0, 0.013188 ], [ -0.013473, 0, -0.013188 ], [ 0.013473, 0, 0.013188 ], [ 0.013473, 0, -0.013188 ], [ 0.001022, 0, -0.00728 ], [ -0.001708, 0, 0.005701 ], [ -0.006254, 0, 0.007127 ], [ -0.006254, 0, -0.007127 ], [ -0.001708, 0, -0.005701 ], [ 0.001022, 0, 0.00728 ], [ -0.001022, 0, -0.00728 ], [ 0.001708, 0, 0.005701 ], [ 0.006254, 0, 0.007127 ], [ 0.006254, 0, -0.007127 ], [ 0.001708, 0, -0.005701 ], [ -0.001022, 0, 0.00728 ], [ 0.015818, 0, -0.002418 ], [ 0.015818, 0, 0.002418 ], [ -0.015818, 0, -0.002418 ], [ -0.015818, 0, 0.002418 ] ]

0.002082

null

pbe

true

8ef604f5c496f642eb3ef963369bac8e_62_Dy4Zn4In4Te12

[ "Na", "Se", "Sr", "Tm" ]

24

A3BCD

NaSe3SrTm

Na1 Se3 Sr1 Tm1

4

[ 1, 1, 1 ]

3

[ [ 14.044421135, 0, 0 ], [ 0, 4.249695583, 0 ], [ 0, 0, 10.788574498 ] ]

oqmd-8950055

[ [ 7.04987, 3.18727, 0.96603 ], [ 0.02766, 3.18727, 4.42825 ], [ 14.01676, 1.06242, 6.36032 ], [ 6.994549999999999, 1.06242, 9.82254 ], [ 12.61991, 3.18727, 0.76946 ], [ 5.3711, 1.06242, 1.39288 ], [ 2.01994, 3.18727, 2.59425 ], [ 9.04215, 3.18727, 2.80003 ], [ 12.39331, 1.06242, 4.0014 ], [ 5.597699999999999, 3.18727, 4.62482 ], [ 8.44672, 1.06242, 6.16375 ], [ 1.65111, 3.18727, 6.78717 ], [ 5.00227, 1.06242, 7.98854 ], [ 12.02448, 1.06242, 8.19432 ], [ 8.67332, 3.18727, 9.39569 ], [ 1.42451, 1.06242, 10.01911 ], [ 10.38306, 1.06242, 0.29599 ], [ 3.360850000000001, 1.06242, 5.09829 ], [ 10.68357, 3.18727, 5.69028 ], [ 3.66136, 3.18727, 10.49258 ], [ 0.24866999999999995, 1.06242, 1.7716 ], [ 7.270879999999999, 1.06242, 3.622679999999999 ], [ 6.77354, 3.18727, 7.16589 ], [ 13.79575, 3.18727, 9.01697 ] ]

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

[ "Na", "Na", "Na", "Na", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Sr", "Sr", "Sr", "Sr", "Tm", "Tm", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 6.49026363, 0, 0 ], [ 0, 5.93279545, 0 ], [ 0, 0, 5.73145636 ] ]

-110.72

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

[ [ 0.001323, 0, 0.004276 ], [ 0.001323, 0, -0.004276 ], [ -0.001323, 0, 0.004276 ], [ -0.001323, 0, -0.004276 ], [ 0.02158, 0, -0.025113 ], [ -0.00062, 0, 0.000263 ], [ -0.016721, 0, -0.026853 ], [ -0.016721, 0, 0.026853 ], [ -0.00062, 0, -0.000263 ], [ 0.02158, 0, 0.025113 ], [ -0.02158, 0, -0.025113 ], [ 0.00062, 0, 0.000263 ], [ 0.016721, 0, -0.026853 ], [ 0.016721, 0, 0.026853 ], [ 0.00062, 0, -0.000263 ], [ -0.02158, 0, 0.025113 ], [ -0.00308, 0, -0.014519 ], [ -0.00308, 0, 0.014519 ], [ 0.00308, 0, -0.014519 ], [ 0.00308, 0, 0.014519 ], [ 0.019142, 0, -0.019854 ], [ 0.019142, 0, 0.019854 ], [ -0.019142, 0, -0.019854 ], [ -0.019142, 0, 0.019854 ] ]

0.00633

null

pbe

true

8522f9411daad43d6787329400b1aa1e_62_Na4Sr4Tm4Se12

[ "Cu", "Li", "S", "Te", "V" ]

12

A2BCDE

CuLiSTe2V

Cu1 Li1 S1 Te2 V1

5

[ 1, 1, 1 ]

3

[ [ 1.827525217, -6.892229948, 0 ], [ 1.827525217, 6.892229948, 0 ], [ 0, 0, 9.702639585 ] ]

oqmd-7428312

[ [ 1.82753, 0.26526000000000094, 2.42566 ], [ 1.82753, -0.26525999999999944, 7.276980000000001 ], [ 1.82753, -2.842809999999999, 2.42566 ], [ 1.82753, 2.842810000000001, 7.276980000000001 ], [ 1.82753, 5.861670000000001, 2.42566 ], [ 1.82753, -5.86167, 7.276980000000001 ], [ 1.8275300000000003, 1.978470000000001, 0.54178 ], [ 1.8275300000000003, 1.978470000000001, 4.30954 ], [ 1.8275300000000003, -1.97847, 5.3931 ], [ 1.8275300000000003, -1.97847, 9.160850000000002 ], [ 0, 0, 0 ], [ 0, 0, 4.85132 ] ]

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

[ "Cu", "Cu", "Li", "Li", "S", "S", "Te", "Te", "Te", "Te", "V", "V" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 10.09384021, 0, 0 ], [ 0, 11.76987293, 0 ], [ 0, 0, 10.09382335 ] ]

-55.1955

[ -0.056, -0.055, 0.004, 0.004, -0.065, -0.065, -0.13, -0.132, -0.132, -0.13, 1.727, 1.707 ]

[ [ 0, 0.015315, 0 ], [ 0, -0.015315, 0 ], [ 0, 0.056217, 0 ], [ 0, -0.056217, 0 ], [ 0, -0.012487, 0 ], [ 0, 0.012487, 0 ], [ 0, 0.045564, -0.027859 ], [ 0, 0.045564, 0.027859 ], [ 0, -0.045564, -0.027859 ], [ 0, -0.045564, 0.027859 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.60076

null

pbe

false

281de05ab8b82c00f485f296c3f0333c_63_Li2V2Cu2Te4S2

[ "Ag", "Ho", "Zn" ]

9

ABC

AgHoZn

Ag1 Ho1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 7.527913943, 0, 0 ], [ -3.763956971, 6.519364712, 0 ], [ 0, 0, 3.844605545 ] ]

oqmd-9867817

[ [ 0, 0, 0 ], [ 3.763959999999999, 2.17312, 1.9223 ], [ 4.3454080764838953e-16, 4.34624, 1.9223 ], [ 3.02504, 0, 0 ], [ -1.512519141044024, 2.6197600000000003, 0 ], [ 2.2514399999999997, 3.8996, 0 ], [ 5.5631699999999995, 0, 1.9223 ], [ 0.98237, 1.70152, 1.9223 ], [ -2.78158699410593, 4.81785, 1.9223 ] ]

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

[ "Ag", "Ag", "Ag", "Ho", "Ho", "Ho", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.91041976, 0, 0 ], [ 0, 5.91041976, 0 ], [ 0, 0, 7.66836586 ] ]

-28.887

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.072052, 0, 0 ], [ -0.036026, 0.062399, 0 ], [ -0.036026, -0.062399, 0 ], [ 0.01919, 0, 0 ], [ -0.009595, -0.016619, 0 ], [ -0.009595, 0.016619, 0 ] ]

-0.020022

null

pbe

true

8a894aa46afeb34acad7cfd56ef38516_189_Ho3Zn3Ag3

[ "As", "Ni", "Yb" ]

21

A12B7C2

As7Ni12Yb2

As7 Ni12 Yb2

3

[ 1, 1, 1 ]

3

[ [ 9.368164, -0.001339, 0 ], [ -4.685241, 8.11461, 0 ], [ 0, 0, 3.813249 ] ]

oqmd-1930642

[ [ 0.0004199999999999997, 0.0001700000000000004, 0 ], [ 6.1228500000000015, 0.9554900000000038, 0 ], [ 2.45036, 2.3324500000000015, 0 ], [ 5.4779900000000055, 4.823759999999997, 0 ], [ -0.8913199999999961, 3.300719999999999, 1.906620000000001 ], [ 2.270379999999993, 5.6920800000000025, 1.906620000000001 ], [ -1.3815100000000038, 7.235110000000001, 1.906620000000001 ], [ 3.837669999999996, 0.4499700000000003, 0 ], [ 0.1173099999999974, 2.274069999999998, 0 ], [ 7.05903, 3.0984699999999985, 0 ], [ 3.1539500000000023, 4.564499999999999, 0 ], [ -2.775229999999999, 6.874909999999996, 0 ], [ 2.654860000000006, 7.079119999999996, 0 ], [ 1.5201899999999997, 0.7748799999999997, 1.906620000000001 ], [ 7.93613, 0.9277600000000008, 1.906620000000001 ], [ 1.528200000000005, 3.4464799999999967, 1.906620000000001 ], [ -2.4645300000000003, 5.0668999999999995, 1.906620000000001 ], [ 4.594089999999996, 6.40862, 1.906620000000001 ], [ 0.9347200000000054, 7.714469999999998, 1.906620000000001 ], [ -0.00039999999999958786, 5.4091299999999976, 0 ], [ 4.68407, 2.70364, 1.906620000000001 ] ]

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

[ "As", "As", "As", "As", "As", "As", "As", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.5714285714285714, 0.09523809523809525 ]

[ [ 2.72501, 0.00467, 0 ], [ 0.00467, 2.69827, 0 ], [ 0, 0, 2.98629 ] ]

-113.443

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

[ [ -0.001928, -0.001651, 0 ], [ 0.023839, 0.009905, 0 ], [ -0.003816, -0.0269, 0 ], [ -0.022473, 0.019625, 0 ], [ -0.008109, -0.006557, 0 ], [ 0.01153, -0.005372, 0 ], [ -0.0007, 0.013154, 0 ], [ 0.005768, 0.004763, 0 ], [ 0.002578, 0.027735, 0 ], [ -0.010447, 0.002013, 0 ], [ 0.004302, -0.009665, 0 ], [ 0.027169, -0.014823, 0 ], [ -0.02264, -0.014752, 0 ], [ 0.009174, -0.004754, 0 ], [ 0.00232, 0.011075, 0 ], [ 0.012187, 0.014634, 0 ], [ 0.007072, -0.019701, 0 ], [ -0.006346, -0.00428, 0 ], [ -0.023135, 0.002545, 0 ], [ -0.003827, 0.002983, 0 ], [ -0.002518, 0.000024, 0 ] ]

0.00246

null

pbe

false

d8688737018fa716740b5460908a5692_174_Yb2Ni12As7

[ "Al", "Cu", "Er", "Sm" ]

12

A7B2C2D

Al7Cu2ErSm2

Al7 Cu2 Er1 Sm2

4

[ 1, 1, 1 ]

3

[ [ 2.766216879, 1.59707606, 8.538712457 ], [ -2.766216879, 1.59707606, 8.538712457 ], [ 0, -3.19415212, 8.538712457 ] ]

oqmd-6152895

[ [ -1.744870196305823e-17, 1.62538, 10.53178 ], [ -1.4076200000000003, 0.8126900000000001, 15.084360000000002 ], [ 1.4076200000000003, 0.8126900000000001, 15.08436 ], [ -7.368710371993291e-17, -4.539801266110452e-16, 12.80807 ], [ 1.40762, -0.8126900000000001, 10.53178 ], [ -1.40762, -0.8126900000000001, 10.53178 ], [ 9.211909944822372e-17, -1.6253799999999998, 15.08436 ], [ -2.383671505096723e-17, -3.1689032203714686e-16, 8.59033 ], [ -1.0695905171308011e-16, -2.811813519430864e-16, 17.02581 ], [ 0, 0, 0 ], [ 2.3453682650778582e-18, -7.726266241625237e-17, 3.6290399999999994 ], [ -1.4143035536703442e-16, -7.08897680648133e-16, 21.9871 ] ]

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

[ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Cu", "Cu", "Er", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.5833333333333334, 0.16666666666666666, 0.08333333333333333, 0.16666666666666666 ]

[ [ 1.38661703, 0, 0 ], [ 0, 1.38661703, 0 ], [ 0, 0, -0.68361421 ] ]

-53.3065

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

[ [ 0, -0.01671, -0.026689 ], [ 0.014472, -0.008355, 0.026689 ], [ -0.014472, -0.008355, 0.026689 ], [ 0, 0, 0 ], [ -0.014472, 0.008355, -0.026689 ], [ 0.014472, 0.008355, -0.026689 ], [ 0, 0.01671, 0.026689 ], [ 0, 0, -0.005593 ], [ 0, 0, 0.005593 ], [ 0, 0, 0 ], [ 0, 0, -0.022999 ], [ 0, 0, 0.022999 ] ]

0.004419

null

pbe

true

024ac1a4e6195da7b27a48c826fa4968_166_Sm2Er1Al7Cu2

[ "Au", "Br", "K", "Zr" ]

10

A6B2CD

AuBr6K2Zr

Au1 Br6 K2 Zr1

4

[ 1, 1, 1 ]

3

[ [ 0, 5.655440471, 5.655440471 ], [ 5.655440471, 0, 5.655440471 ], [ 5.655440471, 5.655440471, 0 ] ]

oqmd-6352053

[ [ 5.65544, 5.65544, 5.65544 ], [ 2.6686600000000005, 5.6554400000000005, 5.65544 ], [ 5.6554400000000005, 2.6686600000000005, 5.65544 ], [ 5.65544, 5.65544, 8.64222 ], [ 5.65544, 5.65544, 2.66866 ], [ 5.65544, 8.64222, 5.65544 ], [ 8.64222, 5.65544, 5.65544 ], [ 2.82772, 2.82772, 2.82772 ], [ 8.48316, 8.48316, 8.48316 ], [ 0, 0, 0 ] ]

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

[ "Au", "Br", "Br", "Br", "Br", "Br", "Br", "K", "K", "Zr" ]

2024-11-01 00:00:00

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ 1.66627737, 0, 0 ], [ 0, 1.66627737, 0 ], [ 0, 0, 1.66627737 ] ]

-35.3668

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

[ [ 0, 0, 0 ], [ -0.030855, 0, 0 ], [ 0, -0.030855, 0 ], [ 0, 0, 0.030855 ], [ 0, 0, -0.030855 ], [ 0, 0.030855, 0 ], [ 0.030855, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.001376

null

pbe

true

15374794970dc83e4e794a5934d14472_225_K2Zr1Au1Br6

[ "B", "Pt", "Rh", "Y" ]

5

A2BCD

BPtRh2Y

B1 Pt1 Rh2 Y1

4

[ 1, 1, 1 ]

3

[ [ 4.248643486, 0, 0 ], [ 0, 4.248643486, 0 ], [ 0, 0, 4.221382165 ] ]

oqmd-8549274

[ [ 0, 0, 0 ], [ 0, 0, 2.11069 ], [ 2.12432, 0, 0 ], [ 0, 2.12432, 0 ], [ 2.12432, 2.12432, 2.11069 ] ]

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

[ "B", "Pt", "Rh", "Rh", "Y" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 7.29813916, 0, 0 ], [ 0, 7.29813916, 0 ], [ 0, 0, 7.05957918 ] ]

-37.9794

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

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

0.00051

null

pbe

false

74345c2b7b808d779f7187145d35b705_123_Y1B1Pt1Rh2

[ "Fe", "Rb", "S", "Y" ]

24

A3BCD

FeRbS3Y

Fe1 Rb1 S3 Y1

4

[ 1, 1, 1 ]

3

[ [ 3.999137, 0, 0 ], [ 0, 10.476164, 0 ], [ 0, 0, 14.679088 ] ]

oqmd-4730667

[ [ 2.9993500000000006, 7.799400000000005, 3.204909999999997 ], [ 2.9993500000000006, 2.56132, 4.134639999999997 ], [ 0.9997900000000018, 7.914839999999998, 10.544449999999996 ], [ 0.9997900000000018, 2.6767600000000047, 11.474190000000004 ], [ 2.9993500000000006, 2.750469999999999, 0.12164999999999992 ], [ 2.9993500000000006, 7.988560000000004, 7.217899999999997 ], [ 0.9997900000000018, 2.4876000000000045, 7.461200000000005 ], [ 0.9997900000000018, 7.725679999999999, 14.557439999999996 ], [ 2.9993500000000006, 9.67433, 1.8907900000000055 ], [ 2.9993500000000006, 5.869749999999996, 1.9688300000000007 ], [ 0.9997900000000018, 2.5777199999999985, 2.839850000000003 ], [ 0.9997900000000018, 7.815800000000004, 4.499700000000005 ], [ 2.9993500000000006, 0.6316600000000002, 5.370719999999992 ], [ 2.9993500000000006, 4.436239999999995, 5.448760000000002 ], [ 0.9997900000000018, 6.039920000000003, 9.230330000000006 ], [ 0.9997900000000018, 9.844489999999997, 9.308379999999994 ], [ 2.9993500000000006, 2.6603599999999954, 10.17939 ], [ 2.9993500000000006, 7.898429999999999, 11.839249999999998 ], [ 0.9997900000000018, 4.606410000000002, 12.710259999999993 ], [ 0.9997900000000018, 0.8018300000000004, 12.788309999999996 ], [ 0.9997900000000018, 10.420689999999995, 3.6143299999999936 ], [ 0.9997900000000018, 5.1826200000000044, 3.72522 ], [ 2.9993500000000006, 5.293539999999995, 10.953880000000002 ], [ 2.9993500000000006, 0.05546000000000001, 11.06476 ] ]

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

[ "Fe", "Fe", "Fe", "Fe", "Rb", "Rb", "Rb", "Rb", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Y", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 4.07332, 0, 0 ], [ 0, 3.81309, 0 ], [ 0, 0, 6.8941 ] ]

-144.493

[ 3.229, 3.231, 3.229, 3.229, 0.005, 0.005, 0.005, 0.005, 0.114, 0.112, 0.132, 0.132, 0.112, 0.114, 0.114, 0.112, 0.132, 0.132, 0.112, 0.114, -0.01, -0.01, -0.01, -0.01 ]

[ [ 0, -0.001404, -0.017172 ], [ 0, -0.001404, 0.017172 ], [ 0, 0.001404, -0.017172 ], [ 0, 0.001404, 0.017172 ], [ 0, -0.018951, -0.006404 ], [ 0, -0.018951, 0.006404 ], [ 0, 0.018951, -0.006404 ], [ 0, 0.018951, 0.006404 ], [ 0, -0.02005, 0.034313 ], [ 0, 0.015102, 0.011202 ], [ 0, -0.008087, -0.000642 ], [ 0, -0.008087, 0.000642 ], [ 0, 0.015102, -0.011202 ], [ 0, -0.02005, -0.034313 ], [ 0, 0.02005, 0.034313 ], [ 0, -0.015102, 0.011202 ], [ 0, 0.008087, -0.000642 ], [ 0, 0.008087, 0.000642 ], [ 0, -0.015102, -0.011202 ], [ 0, 0.02005, -0.034313 ], [ 0, 0.003308, 0.021433 ], [ 0, 0.003308, -0.021433 ], [ 0, -0.003308, 0.021433 ], [ 0, -0.003308, -0.021433 ] ]

15.9992

null

pbe

true

fac69e0953d01b399b42534cdbeb371a_62_Rb4Y4Fe4S12

[ "Ga", "P", "Se" ]

18

A4BC

GaPSe4

Ga1 P1 Se4

3

[ 1, 1, 1 ]

3

[ [ 7.014317982, 0, 0 ], [ -3.507158991, 6.074577562, 0 ], [ 0, 0, 12.650866127 ] ]

oqmd-5269245

[ [ -0.754769999999999, 1.345159999999998, 3.802379999999996 ], [ 2.7196000000000007, 4.748350000000001, 8.019339999999996 ], [ -1.9648299999999952, 6.055649999999997, 12.23629 ], [ 2.20721, 4.626670000000001, 2.367370000000003 ], [ -1.603259999999998, 5.672739999999998, 6.584330000000003 ], [ -0.6039500000000002, 1.84974, 10.801279999999997 ], [ 5.377880000000001, 1.9627, 0.2304500000000006 ], [ 1.9529, 3.035429999999998, 0.7309600000000006 ], [ -0.41770000000000246, 3.7757099999999992, 1.1936599999999993 ], [ -2.707869999999999, 5.431439999999998, 2.2183100000000033 ], [ 2.62563, 3.676029999999999, 4.447409999999995 ], [ 3.4091099999999983, 0.17354, 4.947919999999997 ], [ 0.4461499999999994, 3.8249799999999983, 5.41062 ], [ 0.15733000000000416, 1.013779999999997, 6.435270000000004 ], [ 2.517970000000001, 0.43585, 8.66436 ], [ 5.159470000000002, 2.8656000000000006, 9.164870000000002 ], [ -0.02844999999999765, 4.548460000000001, 9.627570000000006 ], [ 2.5505399999999994, 5.703940000000002, 10.652219999999996 ] ]

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

[ "Ga", "Ga", "Ga", "P", "P", "P", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 4.48973708, 0.00000134, 0 ], [ 0.00000134, 4.48973708, 0 ], [ 0, 0, 1.79258208 ] ]

-66.4132

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

[ [ 0.003722, -0.022144, -0.016985 ], [ 0.017316, 0.014295, -0.016985 ], [ -0.021038, 0.007848, -0.016985 ], [ 0.01875, -0.022294, 0.011684 ], [ 0.009932, 0.027385, 0.011684 ], [ -0.028682, -0.005091, 0.011684 ], [ 0.005077, -0.007742, -0.009394 ], [ 0.005707, 0.00449, 0.013761 ], [ 0.015496, -0.004428, 0.003402 ], [ -0.006002, -0.006975, -0.002468 ], [ 0.004167, 0.008268, -0.009394 ], [ -0.006742, 0.002697, 0.013761 ], [ -0.003913, 0.015634, 0.003402 ], [ 0.009042, -0.00171, -0.002468 ], [ -0.009243, -0.000525, -0.009394 ], [ 0.001035, -0.007187, 0.013761 ], [ -0.011583, -0.011205, 0.003402 ], [ -0.00304, 0.008686, -0.002468 ] ]

null

pbe

false

529f3290f75f1398e76443ea2cf53ec2_144_Ga3P3Se12

[ "Hf", "Hg", "O", "P" ]

8

ABCD

HfHgOP

Hf1 Hg1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 4.026407905, 0, 0 ], [ 0, 6.913031274, 0 ], [ 0, 0, 5.392213258 ] ]

oqmd-5169595

[ [ 0, 4.68246, 2.3602800000000026 ], [ 0, 2.2305800000000016, 5.056379999999998 ], [ 2.013200000000001, 0.5903700000000002, 2.356100000000002 ], [ 2.013200000000001, 6.3226700000000005, 5.05221 ], [ 2.013200000000001, 4.610709999999997, 2.3760399999999993 ], [ 2.013200000000001, 2.302319999999998, 5.072149999999998 ], [ 0, 2.106149999999998, 2.3655100000000004 ], [ 0, 4.806889999999997, 5.061619999999999 ] ]

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

[ "Hf", "Hf", "Hg", "Hg", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 33.2550536, 0, 0 ], [ 0, 30.81213246, 0 ], [ 0, 0, 7.71505893 ] ]

-49.8042

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

[ [ 0, -0.006659, 0.020964 ], [ 0, 0.006659, 0.020964 ], [ 0, -0.017267, 0.008987 ], [ 0, 0.017267, 0.008987 ], [ 0, 0.043959, -0.024571 ], [ 0, -0.043959, -0.024571 ], [ 0, 0.012382, -0.00538 ], [ 0, -0.012382, -0.00538 ] ]

-0.009046

null

pbe

true

04972a36e6b502c2744ea175243f3293_26_Hf2Hg2P2O2

[ "Ge", "Nb", "Th" ]

3

ABC

GeNbTh

Ge1 Nb1 Th1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.493171808, 3.493171808 ], [ 3.493171808, 0, 3.493171808 ], [ 3.493171808, 3.493171808, 0 ] ]

oqmd-5198893

[ [ 1.7465900000000014, 1.7465900000000014, 1.7465900000000014 ], [ 5.239760000000001, 5.239760000000001, 5.239760000000001 ], [ 0, 0, 0 ] ]

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

[ "Ge", "Nb", "Th" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.05357293, 0, 0 ], [ 0, 0.05357293, 0 ], [ 0, 0, 0.05357293 ] ]

-19.2562

[ -0.04, 2.108, 0.524 ]

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

3.21263

null

pbe

true

49dca5b78f333a4f33970aa99d0e1f22_216_Th1Nb1Ge1

[ "Be", "O", "Pd", "S" ]

8

ABCD

BeOPdS

Be1 O1 Pd1 S1

4

[ 1, 1, 1 ]

3

[ [ 3.189736, 0, 0 ], [ 0, 3.189736, 0 ], [ 0, 0, 10.852851 ] ]

oqmd-3435514

[ [ 2.3923000000000005, 0.7974400000000009, 0 ], [ 0.7974400000000009, 2.3923000000000005, 0 ], [ 0.7974400000000009, 0.7974400000000009, 4.364849999999995 ], [ 2.3923000000000005, 2.3923000000000005, 6.488000000000005 ], [ 2.3923000000000005, 2.3923000000000005, 4.200259999999996 ], [ 0.7974400000000009, 0.7974400000000009, 6.652600000000003 ], [ 0.7974400000000009, 0.7974400000000009, 1.3000800000000037 ], [ 2.3923000000000005, 2.3923000000000005, 9.552759999999996 ] ]

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

[ "Be", "Be", "O", "O", "Pd", "Pd", "S", "S" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 22.31676, 0, 0 ], [ 0, 22.31676, 0 ], [ 0, 0, 28.91234 ] ]

-38.1996

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.005576 ], [ 0, 0, 0.005576 ], [ 0, 0, 0.068781 ], [ 0, 0, -0.068781 ], [ 0, 0, 0.002905 ], [ 0, 0, -0.002905 ] ]

null

pbe

true

6cf0d2244401f364926dab65b8fd5820_129_Be2Pd2S2O2

[ "Cd", "Mg", "Mo", "Ru" ]

4

ABCD

CdMgMoRu

Cd1 Mg1 Mo1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.192334, 3.192334 ], [ 3.192334, 0, 3.192334 ], [ 3.192334, 3.192334, 0 ] ]

oqmd-2922391

[ [ 3.192340000000002, 3.192340000000002, 3.192340000000002 ], [ 4.788500000000002, 4.788500000000002, 4.788500000000002 ], [ 0, 0, 0 ], [ 1.596170000000001, 1.596170000000001, 1.596170000000001 ] ]

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

[ "Cd", "Mg", "Mo", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.60005, 0, 0 ], [ 0, 11.60005, 0 ], [ 0, 0, 11.60005 ] ]

-21.74

[ 0, 0, 0, 0 ]

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

-0.005475

null

pbe

false

e33e1681e95378afa6cd5b6cc9f3f0a8_216_Mg1Cd1Mo1Ru1

[ "In", "N", "O", "Os" ]

8

ABCD

InNOOs

In1 N1 O1 Os1

4

[ 1, 1, 1 ]

3

[ [ 3.829609, 0, 0 ], [ 0, 3.829609, 0 ], [ 0, 0, 7.048394 ] ]

oqmd-3634658

[ [ 0.9574099999999997, 0.9574099999999997, 1.0365700000000029 ], [ 2.8722099999999986, 2.8722099999999986, 6.011830000000001 ], [ 2.8722099999999986, 2.8722099999999986, 2.6318200000000016 ], [ 0.9574099999999997, 0.9574099999999997, 4.416560000000001 ], [ 2.8722099999999986, 0.9574099999999997, 0 ], [ 0.9574099999999997, 2.8722099999999986, 0 ], [ 2.8722099999999986, 0.9574099999999997, 3.5242000000000018 ], [ 0.9574099999999997, 2.8722099999999986, 3.5242000000000018 ] ]

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

[ "In", "In", "N", "N", "O", "O", "Os", "Os" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 31.97781, 0, 0 ], [ 0, 31.97781, 0 ], [ 0, 0, 22.61758 ] ]

-54.9803

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

[ [ 0, 0, 0.081673 ], [ 0, 0, -0.081673 ], [ 0, 0, -0.012545 ], [ 0, 0, 0.012545 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002542

null

pbe

true

c3c6c2a7846c24078e267f6453c2b9df_129_In2Os2N2O2

[ "N", "Nb", "O", "Tm" ]

5

A2BCD

N2NbOTm

N2 Nb1 O1 Tm1

4

[ 1, 1, 1 ]

3

[ [ 3.790478159, 0, 0 ], [ 0, 3.689962432, 0 ], [ -0.030098031, 0, 4.834902314 ] ]

oqmd-8135004

[ [ 3.77722, 1.84498, 2.0387800000000005 ], [ 1.8940300000000003, 1.84498, 4.5885 ], [ 1.88449, 1.84498, 2.72291 ], [ 1.87595, 0, 1.891 ], [ 3.76497, 0, 0.65489 ] ]

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

[ "N", "N", "Nb", "O", "Tm" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 32.04184358, 0, -0.05240685 ], [ 0, 38.09378804, 0 ], [ -0.05240685, 0, 50.7319328 ] ]

-44.4502

[ 0, 0, 0, 0, 0 ]

[ [ 0.005161, 0, -0.013725 ], [ 0.002464, 0, -0.017474 ], [ -0.00141, 0, -0.019706 ], [ -0.004242, 0, 0.006537 ], [ -0.001974, 0, 0.044368 ] ]

-0.00003

null

pbe

true

9fe6632b6ca8d5a4049916b3f21ba302_6_Tm1Nb1N2O1

[ "B", "Cu", "Eu" ]

3

ABC

BCuEu

B1 Cu1 Eu1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.028907, 3.028907 ], [ 3.028907, 0, 3.028907 ], [ 3.028907, 3.028907, 0 ] ]

oqmd-3270394

[ [ 1.5144500000000003, 1.5144500000000003, 1.5144500000000003 ], [ 0, 0, 0 ], [ 4.5433600000000025, 4.5433600000000025, 4.5433600000000025 ] ]

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

[ "B", "Cu", "Eu" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 17.69518, 0, 0 ], [ 0, 17.69518, 0 ], [ 0, 0, 17.69518 ] ]

-10.1992

[ 0, 0, 0 ]

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

0.80416

null

pbe

false

c2a74b0e568eab72406ab0b4147a8fe2_216_Eu1Cu1B1

[ "Ba", "Bi", "Cs" ]

12

ABC

BaBiCs

Ba1 Bi1 Cs1

3

[ 1, 1, 1 ]

3

[ [ 10.041178064, 0, 0 ], [ 0, 5.94349655, 0 ], [ 0, 0, 10.320372959 ] ]

oqmd-8158572

[ [ 1.50769, 4.45762, 0.8532799999999999 ], [ 6.52828, 4.45762, 4.30691 ], [ 3.512900000000001, 1.4858699999999998, 6.01346 ], [ 8.53349, 1.4858699999999998, 9.467090000000002 ], [ 7.986610000000001, 4.45762, 1.0575199999999998 ], [ 2.96602, 4.45762, 4.10267 ], [ 7.075160000000001, 1.4858699999999998, 6.2177 ], [ 2.05457, 1.4858699999999998, 9.26285 ], [ 4.88977, 1.4858699999999998, 1.77289 ], [ 9.910360000000004, 1.4858699999999998, 3.3873 ], [ 0.13082, 4.45762, 6.93307 ], [ 5.15141, 4.45762, 8.54748 ] ]

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

[ "Ba", "Ba", "Ba", "Ba", "Bi", "Bi", "Bi", "Bi", "Cs", "Cs", "Cs", "Cs" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.92014421, 0, 0 ], [ 0, 3.47637007, 0 ], [ 0, 0, 3.3713367 ] ]

-35.8543

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

[ [ 0.012778, 0, 0.00532 ], [ 0.012778, 0, -0.00532 ], [ -0.012778, 0, 0.00532 ], [ -0.012778, 0, -0.00532 ], [ -0.003815, 0, -0.01943 ], [ -0.003815, 0, 0.01943 ], [ 0.003815, 0, -0.01943 ], [ 0.003815, 0, 0.01943 ], [ -0.010996, 0, -0.00827 ], [ -0.010996, 0, 0.00827 ], [ 0.010996, 0, -0.00827 ], [ 0.010996, 0, 0.00827 ] ]

null

pbe

false

69a3c91310a9f56f8a9464b80f0e3962_62_Cs4Ba4Bi4

[ "Be", "Mg", "Sb" ]

3

ABC

BeMgSb

Be1 Mg1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.237025933, 3.237025933 ], [ 3.237025933, 0, 3.237025933 ], [ 3.237025933, 3.237025933, 0 ] ]

oqmd-4848083

[ [ 0, 0, 0 ], [ 3.2370299999999976, 3.2370299999999976, 3.2370299999999976 ], [ 1.6185100000000023, 1.6185100000000023, 1.6185100000000023 ] ]

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

[ "Be", "Mg", "Sb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.37944329, 0, 0 ], [ 0, 1.37944329, 0 ], [ 0, 0, 1.37944329 ] ]

-8.26103

[ 0, 0, 0 ]

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

null

pbe

false

aa6cdfe5bb4c6b9a9b1dd5aa0ff70b96_216_Mg1Be1Sb1

[ "Dy", "In", "Ir" ]

6

ABC

DyInIr

Dy1 In1 Ir1

3

[ 1, 1, 1 ]

3

[ [ 4.716200771, 0, 0 ], [ -2.358100386, 4.084349677, 0 ], [ 0, 0, 6.603518495 ] ]

oqmd-7955588

[ [ 0, 0, 0 ], [ 0, 0, 3.3017599999999994 ], [ 2.3581, 1.36145, 1.6508799999999997 ], [ -1.2788451654817734e-16, 2.7229, 4.95264 ], [ -1.2788451654817734e-16, 2.7229, 1.6508799999999997 ], [ 2.3581, 1.36145, 4.95264 ] ]

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

[ "Dy", "Dy", "In", "In", "Ir", "Ir" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.17474217, 0, 0 ], [ 0, 6.17474217, 0 ], [ 0, 0, 4.18824305 ] ]

-35.7565

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

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

-0.004086

null

pbe

true

2e1e63ec71865f4d7f26983fe91aa45b_194_Dy2In2Ir2

[ "K", "O", "Pd" ]

13

A6B5C2

K6O5Pd2

K6 O5 Pd2

3

[ 1, 1, 1 ]

3

[ [ 3.437991386, -5.729286413, 0 ], [ 3.437991386, 5.729286413, 0 ], [ -0.104269782, 0, 6.650450562 ] ]

oqmd-7728304

[ [ 4.623400000000001, -2.7227499999999996, 2.07641 ], [ 4.623400000000001, 2.72275, 2.07641 ], [ 6.743330000000001, -6.109987954528485e-17, 3.90337 ], [ 4.27475, -2.3801500000000004, 5.43673 ], [ 4.27475, 2.38015, 5.43673 ], [ 2.0521600000000007, 6.018031803982118e-17, 6.54151 ], [ 3.01972, -3.82297, 0.37942 ], [ 3.01972, 3.82297, 0.37942 ], [ 4.27939, -8.621598531399877e-17, 1.7717 ], [ 2.0596, -1.5344599999999995, 4.12787 ], [ 2.0596, 1.53446, 4.12787 ], [ 5.936470000000001, 2.7373935270858084e-16, 0.6639499999999999 ], [ 2.986360000000001, -2.1270397312183046e-16, 3.25133 ] ]

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

[ "K", "K", "K", "K", "K", "K", "O", "O", "O", "O", "O", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.4615384615384616, 0.38461538461538464, 0.15384615384615383 ]

[ [ 21.84118669, 0, -4.71008993 ], [ 0, 20.91207964, 0 ], [ -4.71008993, 0, 21.92922099 ] ]

-53.6344

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

[ [ 0.014801, -0.008174, -0.004442 ], [ 0.014801, 0.008174, -0.004442 ], [ -0.00809, 0, -0.022769 ], [ -0.00852, -0.004768, 0.005817 ], [ -0.00852, 0.004768, 0.005817 ], [ 0.01308, 0, -0.015292 ], [ -0.025528, -0.043027, 0.006846 ], [ -0.025528, 0.043027, 0.006846 ], [ -0.043944, 0, 0.02177 ], [ -0.000609, 0.02035, -0.001859 ], [ -0.000609, -0.02035, -0.001859 ], [ 0.020566, 0, 0.024285 ], [ 0.058099, 0, -0.02072 ] ]

null

pbe

true

9b7ee0f138eb2b9bf3c9ed8112f5d27a_8_K6Pd2O5

[ "As", "Fe", "Lu", "O" ]

8

ABCD

AsFeLuO

As1 Fe1 Lu1 O1

4

[ 1, 1, 1 ]

3

[ [ 3.833867386, 0, 0 ], [ 0, 5.907443666, 0 ], [ 0, 0, 6.476405932 ] ]

oqmd-7129064

[ [ 0, 4.28527, 2.14866 ], [ 0, 1.62217, 5.38686 ], [ 0, 0.81403, 2.8042499999999997 ], [ 0, 5.09341, 6.04245 ], [ 1.91693, 2.7155, 0.6891699999999998 ], [ 1.91693, 3.19194, 3.92737 ], [ 1.91693, 1.48848, 2.4793 ], [ 1.91693, 4.41896, 5.7175 ] ]

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

[ "As", "As", "Fe", "Fe", "Lu", "Lu", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 16.59308795, 0, 0 ], [ 0, 13.64583897, 0 ], [ 0, 0, 16.74782002 ] ]

-51.9449

[ 0.039, 0.04, 3.671, 3.669, 0.06, 0.06, 0.076, 0.074 ]

[ [ 0, 0.034577, 0.010225 ], [ 0, -0.034577, 0.010225 ], [ 0, -0.001074, -0.011929 ], [ 0, 0.001074, -0.011929 ], [ 0, -0.036842, 0.017437 ], [ 0, 0.036842, 0.017437 ], [ 0, -0.021899, -0.015734 ], [ 0, 0.021899, -0.015734 ] ]

7.97927

null

pbe

false

04da9222862a3dbd58a1d539e5d4e122_26_Lu2Fe2As2O2

[ "Cs", "Cu", "Se", "V" ]

24

A3BCD

CsCuSe3V

Cs1 Cu1 Se3 V1

4

[ 1, 1, 1 ]

3

[ [ 10.10792176, 0, 0 ], [ 0, 3.720877816, 0 ], [ 0, 0, 16.919713427 ] ]

oqmd-5577421

[ [ 0.8724399999999998, 2.7906599999999986, 2.6352100000000043 ], [ 5.926399999999997, 2.7906599999999986, 5.8246500000000045 ], [ 4.181529999999999, 0.9302199999999996, 11.095069999999998 ], [ 9.235490000000004, 0.9302199999999996, 14.284509999999996 ], [ 4.3287400000000025, 0.9302199999999996, 0.5233100000000006 ], [ 9.382699999999998, 0.9302199999999996, 7.93655 ], [ 0.7252299999999999, 2.7906599999999986, 8.983170000000001 ], [ 5.779190000000003, 2.7906599999999986, 16.396409999999992 ], [ 8.03808, 2.7906599999999986, 0.2806299999999993 ], [ 5.091950000000004, 2.7906599999999986, 1.9943699999999989 ], [ 8.013360000000002, 0.9302199999999996, 3.5381399999999976 ], [ 2.959399999999996, 0.9302199999999996, 4.921719999999995 ], [ 0.03798999999999997, 2.7906599999999986, 6.465489999999994 ], [ 2.984119999999996, 2.7906599999999986, 8.179229999999999 ], [ 7.12381, 0.9302199999999996, 8.740490000000001 ], [ 10.069939999999995, 0.9302199999999996, 10.454230000000008 ], [ 7.148529999999999, 2.7906599999999986, 11.998000000000006 ], [ 2.094559999999999, 2.7906599999999986, 13.381580000000003 ], [ 5.015969999999997, 0.9302199999999996, 14.925350000000002 ], [ 2.0698399999999992, 0.9302199999999996, 16.639090000000007 ], [ 6.923999999999999, 0.9302199999999996, 1.5754200000000007 ], [ 1.8700400000000028, 0.9302199999999996, 6.884440000000007 ], [ 8.237890000000002, 2.7906599999999986, 10.035279999999991 ], [ 3.1839200000000023, 2.7906599999999986, 15.3443 ] ]

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

[ "Cs", "Cs", "Cs", "Cs", "Cu", "Cu", "Cu", "Cu", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "V", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 4.22586791, 0, 0 ], [ 0, 4.21014682, 0 ], [ 0, 0, 6.0282188 ] ]

-112.28

[ -0.004, -0.004, -0.004, -0.004, -0.014, -0.014, -0.014, -0.014, -0.055, -0.043, -0.103, -0.103, -0.043, -0.055, -0.055, -0.043, -0.103, -0.103, -0.043, -0.055, 1.238, 1.238, 1.238, 1.238 ]

[ [ 0.021868, 0, 0.0079 ], [ 0.021868, 0, -0.0079 ], [ -0.021868, 0, 0.0079 ], [ -0.021868, 0, -0.0079 ], [ -0.005151, 0, -0.013807 ], [ -0.005151, 0, 0.013807 ], [ 0.005151, 0, -0.013807 ], [ 0.005151, 0, 0.013807 ], [ 0.045708, 0, 0.020223 ], [ -0.030579, 0, -0.006085 ], [ 0.013272, 0, 0.034519 ], [ 0.013272, 0, -0.034519 ], [ -0.030579, 0, 0.006085 ], [ 0.045708, 0, -0.020223 ], [ -0.045708, 0, 0.020223 ], [ 0.030579, 0, -0.006085 ], [ -0.013272, 0, 0.034519 ], [ -0.013272, 0, -0.034519 ], [ 0.030579, 0, 0.006085 ], [ -0.045708, 0, -0.020223 ], [ -0.029421, 0, -0.049388 ], [ -0.029421, 0, 0.049388 ], [ 0.029421, 0, -0.049388 ], [ 0.029421, 0, 0.049388 ] ]

4.00639

null

pbe

false

0c47003d4767314a88ebdf5581936475_62_Cs4V4Cu4Se12

[ "Dy", "Mn", "Na", "S" ]

12

A3BCD

DyMnNaS3

Dy1 Mn1 Na1 S3

4

[ 1, 1, 1 ]

3

[ [ 7.767709497, 0, 0 ], [ 0, 3.970303255, 0 ], [ -2.419598641, 0, 9.252215616 ] ]

oqmd-5491630

[ [ 5.442729999999999, 2.977730000000002, 3.3753400000000027 ], [ -0.09462000000000229, 0.9925799999999984, 5.876870000000001 ], [ 4.247309999999999, 0.9925799999999984, 1.0181499999999957 ], [ 1.1008000000000002, 2.977730000000002, 8.23406 ], [ 1.45985, 2.977730000000002, 2.350059999999996 ], [ 3.8882599999999994, 0.9925799999999984, 6.902149999999997 ], [ 5.50763, 2.977730000000002, 0.4511499999999999 ], [ -0.4458500000000004, 0.9925799999999984, 3.2126000000000015 ], [ 3.551449999999997, 0.9925799999999984, 3.226649999999997 ], [ 1.7966600000000033, 2.977730000000002, 6.025559999999997 ], [ 5.793969999999996, 2.977730000000002, 6.039620000000001 ], [ -0.15951999999999772, 0.9925799999999984, 8.801070000000003 ] ]

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

[ "Dy", "Dy", "Mn", "Mn", "Na", "Na", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 5.45585214, 0, 3.74230356 ], [ 0, 11.23120637, 0 ], [ 3.74230356, 0, 8.78783374 ] ]

-70.5572

[ 0.066, 0.066, 4.13, 4.13, 0.001, 0.001, 0.126, 0.022, 0.06, 0.06, 0.022, 0.126 ]

[ [ 0.04329, 0, -0.047122 ], [ -0.04329, 0, 0.047122 ], [ 0.01295, 0, -0.011177 ], [ -0.01295, 0, 0.011177 ], [ 0.024829, 0, 0.047901 ], [ -0.024829, 0, -0.047901 ], [ 0.02242, 0, 0.009572 ], [ 0.011517, 0, 0.002702 ], [ 0.01069, 0, -0.007212 ], [ -0.01069, 0, 0.007212 ], [ -0.011517, 0, -0.002702 ], [ -0.02242, 0, -0.009572 ] ]

10.0052

null

pbe

false

97a5e9854945e03ba6877f1c50412d4c_11_Na2Dy2Mn2S6

[ "Ca", "Tl", "V" ]

4

A2BC

Ca2TlV

Ca2 Tl1 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.70572187, 3.70572187 ], [ 3.70572187, 0, 3.70572187 ], [ 3.70572187, 3.70572187, 0 ] ]

oqmd-7182162

[ [ 0, 0, 0 ], [ 5.55858, 5.55858, 5.55858 ], [ 3.70572, 3.70572, 3.70572 ], [ 1.8528599999999995, 1.8528599999999995, 1.8528599999999995 ] ]

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

[ "Ca", "Ca", "Tl", "V" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 8.36525631, 0, 0 ], [ 0, 8.36525631, 0 ], [ 0, 0, 8.36525631 ] ]

-14.2425

[ 0.261, 0.063, -0.071, 3.142 ]

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

3.98637

null

pbe

false

32be96364f7ed4d121dd9204bcbb2559_216_Ca2Tl1V1

[ "Co", "In", "Zn" ]

4

A2BC

CoInZn2

Co1 In1 Zn2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.104299, 3.104299 ], [ 3.104299, 0, 3.104299 ], [ 3.104299, 3.104299, 0 ] ]

oqmd-2296745

[ [ 1.5521499999999968, 1.5521499999999968, 1.5521499999999968 ], [ 3.1042999999999994, 3.1042999999999994, 3.1042999999999994 ], [ 0, 0, 0 ], [ 4.656450000000002, 4.656450000000002, 4.656450000000002 ] ]

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

[ "Co", "In", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 13.22411, 0, 0 ], [ 0, 13.22411, 0 ], [ 0, 0, 13.22411 ] ]

-11.6897

[ 0.001, 0, 0, 0 ]

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

0.001613

null

pbe

true

fa7cd646f787ff66f1fbeaf16745f779_216_Zn2In1Co1

[ "Cu", "O", "P" ]

13

A8B3C2

Cu3O8P2

Cu3 O8 P2

3

[ 1, 1, 1 ]

3

[ [ 5.60025955, -3.220897125, 0 ], [ 5.60025955, 3.220897125, 0 ], [ -0.01667342, 0, 4.769805522 ] ]

oqmd-5576839

[ [ 2.8001311372097537, -1.610449345952524, 0 ], [ 5.600259999999996, -7.585222617280955e-17, 0 ], [ 2.8001311372097537, 1.610449345952524, 0 ], [ 4.4457799999999965, -1.2313599999999996, 1.058770000000002 ], [ 4.4457799999999965, 1.2313599999999998, 1.058770000000002 ], [ 2.3063299999999987, -4.779276488520949e-17, 1.0648199999999997 ], [ 7.459379999999997, 1.9639575029140354e-16, 1.5151700000000023 ], [ 3.724459999999999, -5.858343319914083e-17, 3.2546399999999984 ], [ 8.877520000000006, 1.1722448928878755e-16, 3.7049800000000017 ], [ 6.73807, -1.2313600000000031, 3.711039999999999 ], [ 6.73807, 1.231360000000003, 3.711039999999999 ], [ 3.7316000000000007, -7.01364636907589e-18, 1.7577500000000004 ], [ 7.452250000000002, 9.494454874241978e-17, 3.0120600000000004 ] ]

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

[ "Cu", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.2307692307692308, 0.6153846153846154, 0.15384615384615383 ]

[ [ 61.48706495, 0, -63.83105787 ], [ 0, 10.37488809, 0 ], [ -63.83105787, 0, 38.69283213 ] ]

-74.8964

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.752356, 0.238368, 0.025182 ], [ 0.752356, -0.238368, 0.025182 ], [ 0.285189, 0, 0.51973 ], [ 0.003849, 0, -0.080733 ], [ -0.003849, 0, 0.080733 ], [ -0.285189, 0, -0.51973 ], [ -0.752356, 0.238368, -0.025182 ], [ -0.752356, -0.238368, -0.025182 ], [ -0.58165, 0, -0.118295 ], [ 0.58165, 0, 0.118295 ] ]

null

pbe

false

c449fb710ad5774f157cb6be352ef406_12_Cu3P2O8

[ "Dy", "Ho", "Zn" ]

6

A4BC

DyHoZn4

Dy1 Ho1 Zn4

3

[ 1, 1, 1 ]

3

[ [ -2.227948138, 3.53125467, 3.765353749 ], [ 2.227948138, -3.53125467, 3.765353749 ], [ 2.227948138, 3.53125467, -3.765353749 ] ]

oqmd-9516612

[ [ -7.773689495637074e-17, -3.221280928038883e-17, 3.5376800000000004 ], [ 2.22795, -6.681439268237285e-16, 0.2271100000000004 ], [ 2.22795, -2.07526, 2.51633 ], [ 9.168509978820473e-18, 2.07511, 1.24931 ], [ 6.426035860260131e-17, 4.987399999999999, 1.24931 ], [ 2.22795, 2.075259999999999, 2.51633 ] ]

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

[ "Dy", "Ho", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 10.69408346, 0, 0 ], [ 0, 8.13082679, 0 ], [ 0, 0, 11.0623073 ] ]

-16.5977

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

[ [ 0, 0, -0.046513 ], [ 0, 0, -0.000243 ], [ 0, -0.000247, 0.019741 ], [ 0, -0.005407, 0.003637 ], [ 0, 0.005407, 0.003637 ], [ 0, 0.000247, 0.019741 ] ]

-0.003114

null

pbe

true

351ffd427a9c633280027f5c2548aad4_44_Dy1Ho1Zn4

[ "Ge", "Ru", "Ti" ]

4

A2BC

GeRu2Ti

Ge1 Ru2 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.084378, 3.084378 ], [ 3.084378, 0, 3.084378 ], [ 3.084378, 3.084378, 0 ] ]

oqmd-2319700

[ [ 3.084390000000002, 3.084390000000002, 3.084390000000002 ], [ 0, 0, 0 ], [ 4.626569999999997, 4.626569999999997, 4.626569999999997 ], [ 1.542180000000002, 1.542180000000002, 1.542180000000002 ] ]

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

[ "Ge", "Ru", "Ru", "Ti" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 2.31904, -0.00254, -0.00254 ], [ -0.00254, 2.31904, -0.00254 ], [ -0.00254, -0.00254, 2.31904 ] ]

-31.1413

[ 0.021, 0.737, 0.241, -0.149 ]

[ [ -0.000208, -0.000208, -0.000208 ], [ 0.000007, 0.000007, 0.000007 ], [ -0.000013, -0.000013, -0.000013 ], [ 0.000214, 0.000214, 0.000214 ] ]

0.878916

null

pbe

false

8c7fb894a5623d24af72bf55bfe4dfdf_216_Ti1Ge1Ru2

[ "Hf", "Pt", "U" ]

3

ABC

HfPtU

Hf1 Pt1 U1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.298737, 3.298737 ], [ 3.298737, 0, 3.298737 ], [ 3.298737, 3.298737, 0 ] ]

oqmd-2844814

[ [ 1.6493699999999996, 1.6493699999999996, 1.6493699999999996 ], [ 0, 0, 0 ], [ 4.948099999999999, 4.948099999999999, 4.948099999999999 ] ]

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

[ "Hf", "Pt", "U" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 31.0771, 0, 0 ], [ 0, 31.0771, 0 ], [ 0, 0, 31.0771 ] ]

-27.5403

[ 0, 0, 0 ]

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

3.25634

null

pbe

true

f81a9b3c176502f934231256f6298551_216_Hf1U1Pt1

[ "Ho", "Pt", "Sn" ]

6

ABC

HoPtSn

Ho1 Pt1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 4.617914447, 0, 0 ], [ -2.308957224, 3.999231224, 0 ], [ 0, 0, 7.1711207 ] ]

oqmd-7891074

[ [ 0, 0, 1.6998800000000005 ], [ 0, 0, 5.285440000000001 ], [ -8.276056848989928e-17, 2.66615, 0.3600900000000001 ], [ 2.30896, 1.33308, 3.945650000000001 ], [ -8.276056848989928e-17, 2.66615, 3.3183700000000003 ], [ 2.30896, 1.33308, 6.90393 ] ]

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

[ "Ho", "Ho", "Pt", "Pt", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 11.3001057, 0, 0 ], [ 0, 11.3001057, 0 ], [ 0, 0, 9.48114643 ] ]

-35.3728

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

[ [ 0, 0, -0.098777 ], [ 0, 0, -0.098777 ], [ 0, 0, 0.005266 ], [ 0, 0, 0.005266 ], [ 0, 0, 0.09351 ], [ 0, 0, 0.09351 ] ]

-0.009728

null

pbe

true

b1b34a8f1fd6fa6e2dac9fee1eb2966c_186_Ho2Sn2Pt2

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

3

ABC

RuUZn

Ru1 U1 Zn1

3

[ 1, 1, 1 ]

3

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

oqmd-7019117

[ [ 3.1104100000000003, 3.1104100000000003, 3.1104100000000003 ], [ 0, 0, 0 ], [ 1.5552100000000002, 1.5552100000000002, 1.5552100000000002 ] ]

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

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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

-20.1533

[ -0.275, 2.095, 0.078 ]

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

2.18962

null

pbe

false

01833e2311e373c137daebda8976b5a6_216_U1Zn1Ru1

[ "Al", "Cr", "Hf", "Ru" ]

4

ABCD

AlCrHfRu

Al1 Cr1 Hf1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.145063, 3.145063 ], [ 3.145063, 0, 3.145063 ], [ 3.145063, 3.145063, 0 ] ]

oqmd-2548977

[ [ 0, 0, 0 ], [ 4.717589999999999, 4.717589999999999, 4.717589999999999 ], [ 3.145059999999999, 3.145059999999999, 3.145059999999999 ], [ 1.5725299999999995, 1.5725299999999995, 1.5725299999999995 ] ]

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

[ "Al", "Cr", "Hf", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.08756, 0, 0 ], [ 0, 6.08756, 0 ], [ 0, 0, 6.08756 ] ]

-34.2427

[ 0, 0, 0, 0 ]

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

3.00063

null

pbe

false

ffb417dfc713da10ba740180cc613959_216_Hf1Al1Cr1Ru1

[ "Ca", "Li", "Nb", "Pt" ]

4

ABCD

CaLiNbPt

Ca1 Li1 Nb1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.268312, 3.268312 ], [ 3.268312, 0, 3.268312 ], [ 3.268312, 3.268312, 0 ] ]

oqmd-2870786

[ [ 0, 0, 0 ], [ 4.902470000000001, 4.902470000000001, 4.902470000000001 ], [ 1.6341600000000018, 1.6341600000000018, 1.6341600000000018 ], [ 3.2683099999999987, 3.2683099999999987, 3.2683099999999987 ] ]

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

[ "Ca", "Li", "Nb", "Pt" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.37751, 0, 0 ], [ 0, 5.37751, 0 ], [ 0, 0, 5.37751 ] ]

-20.4074

[ 0, 0, 0, 0 ]

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

-0.000142

null

pbe

false

cb0ae58e55c074546f08fab89b420d54_216_Li1Ca1Nb1Pt1

[ "Cu", "Li", "Mo", "Sb" ]

4

ABCD

CuLiMoSb

Cu1 Li1 Mo1 Sb1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.199926, 3.199926 ], [ 3.199926, 0, 3.199926 ], [ 3.199926, 3.199926, 0 ] ]

oqmd-2589196

[ [ 4.799889999999998, 4.799889999999998, 4.799889999999998 ], [ 1.5999600000000005, 1.5999600000000005, 1.5999600000000005 ], [ 3.199920000000001, 3.199920000000001, 3.199920000000001 ], [ 0, 0, 0 ] ]

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

[ "Cu", "Li", "Mo", "Sb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -6.31286, 0, 0 ], [ 0, -6.31286, 0 ], [ 0, 0, -6.31286 ] ]

-18.7848

[ 0, 0, 0, 0 ]

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

2.82505

null

pbe

true

21f379c05ba89512a5bcdef05c7cd8b5_216_Li1Cu1Sb1Mo1

[ "Au", "Cd", "In", "Ir", "Li" ]

8

A2B2C2DE

AuCd2In2IrLi2

Au1 Cd2 In2 Ir1 Li2

5

[ 1, 1, 1 ]

3

[ [ 4.626968921, 0, 0 ], [ 0, 4.626968921, 0 ], [ 0, 0, 6.678869835 ] ]

oqmd-9803924

[ [ 0, 0, 0 ], [ 2.31348, 0, 1.71389 ], [ 0, 2.31348, 4.96498 ], [ 0, 2.31348, 1.76778 ], [ 2.31348, 0, 4.91109 ], [ 2.31348, 2.31348, 3.33943 ], [ 2.31348, 2.31348, 0 ], [ 0, 0, 3.33943 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}]

[ "Au", "Cd", "Cd", "In", "In", "Ir", "Li", "Li" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.25, 0.125, 0.25 ]

[ [ 17.07950922, 0, 0 ], [ 0, 17.07950922, 0 ], [ 0, 0, 19.55722424 ] ]

-25.6166

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

[ [ 0, 0, 0 ], [ 0, 0, 0.01496 ], [ 0, 0, -0.01496 ], [ 0, 0, 0.021795 ], [ 0, 0, -0.021795 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.001799

null

pbe

true

78afba9b818fccec1d52c7e27188ea60_115_Li2Cd2In2Ir1Au1

[ "Al", "Co" ]

12

AB

AlCo

Al1 Co1

2

[ 1, 1, 1 ]

3

[ [ 4.974573941, 0, 0 ], [ -2.487286971, 4.308107406, 0 ], [ 0, 0, 7.109069574 ] ]

oqmd-8178560

[ [ 1.27246, 0.73466, 1.77727 ], [ 3.7021100000000007, 0.73466, 1.77727 ], [ 2.48729, 2.8387899999999995, 1.77727 ], [ 3.067010887715419e-17, 1.46931, 5.331800000000001 ], [ -1.2148199999999998, 3.57345, 5.331800000000001 ], [ 1.2148200000000002, 3.57345, 5.331800000000001 ], [ 0, 0, 0 ], [ -1.9645690216833922e-17, 2.87207, 0.36072 ], [ -1.9645690216833922e-17, 2.87207, 3.19381 ], [ 0, 0, 3.55453 ], [ 2.48729, 1.4360399999999998, 3.91525 ], [ 2.48729, 1.4360399999999998, 6.748350000000001 ] ]

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

[ "Al", "Al", "Al", "Al", "Al", "Al", "Co", "Co", "Co", "Co", "Co", "Co" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 10.90960551, 0, 0 ], [ 0, 10.90960551, 0 ], [ 0, 0, 13.66644206 ] ]

-65.973

[ -0.017, -0.015, -0.016, -0.016, -0.015, -0.017, 0.456, 0.887, 0.868, 0.461, 0.868, 0.887 ]

[ [ 0.030043, 0.017345, 0 ], [ -0.030043, 0.017345, 0 ], [ 0, -0.034691, 0 ], [ 0, 0.034691, 0 ], [ 0.030043, -0.017345, 0 ], [ -0.030043, -0.017345, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.035808 ], [ 0, 0, -0.035808 ], [ 0, 0, 0 ], [ 0, 0, 0.035808 ], [ 0, 0, -0.035808 ] ]

3.96723

null

pbe

true

c75c497d9b54efc0acacc26648021605_194_Al6Co6

[ "O", "Te", "Yb" ]

10

A3BC

O3TeYb

O3 Te1 Yb1

3

[ 1, 1, 1 ]

3

[ [ -2.789049, 4.830774, 0 ], [ 2.789049, 4.830774, 0 ], [ 0, 3.220516, -5.897608 ] ]

oqmd-2062150

[ [ -1.090300000000002, 4.789510000000001, -1.2440599999999995 ], [ -0.885109999999999, 8.21101, -1.2440599999999995 ], [ 1.9754100000000012, 6.322570000000001, -1.2440599999999995 ], [ -1.9754100000000012, 6.55949, -4.653539999999997 ], [ 0.88511, 4.671049999999998, -4.653539999999997 ], [ 1.0902999999999992, 8.092549999999996, -4.653539999999997 ], [ -1.6706268479167644e-17, 9.66155, -2.096750000000001 ], [ 2.5332270474610415e-17, 3.2205200000000023, -3.800859999999997 ], [ -3.5240506022795704e-17, 6.441029999999994, -0.07646000000000026 ], [ -4.369417622166615e-18, 6.4410300000000005, -5.8211499999999985 ] ]

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

[ "O", "O", "O", "O", "O", "O", "Te", "Te", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.2 ]

[ [ 31.19708, -0.00001, 0 ], [ -0.00001, 31.19707, 0 ], [ 0, 0, 33.4186 ] ]

-59.526

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

[ [ 0.015632, 0.006606, -0.024387 ], [ -0.002095, -0.016841, -0.024387 ], [ -0.013537, 0.010234, -0.024387 ], [ 0.013537, -0.010234, 0.024387 ], [ 0.002095, 0.016841, 0.024387 ], [ -0.015632, -0.006606, 0.024387 ], [ 0, 0, -0.00131 ], [ 0, 0, 0.00131 ], [ 0, 0, 0.003137 ], [ 0, 0, -0.003137 ] ]

null

pbe

false

b3c0c01701a82cb5fb8bae7b1e8c1ecc_148_Yb2Te2O6

[ "As", "I", "La", "Pr" ]

5

A2BCD

AsI2LaPr

As1 I2 La1 Pr1

4

[ 1, 1, 1 ]

3

[ [ 4.382177643, 0, 0 ], [ -2.191088822, 3.795077163, 0 ], [ 0, 0, 11.370587421 ] ]

oqmd-9347425

[ [ 2.19109, 1.2650300000000003, 0.018509999999999995 ], [ 0, 0, 3.71996 ], [ -4.0533694004321474e-17, 2.53005, 7.625099999999999 ], [ 0, 0, 9.72936 ], [ -4.0533694004321474e-17, 2.53005, 1.64826 ] ]

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

[ "As", "I", "I", "La", "Pr" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 1.38894971, 0, 0 ], [ 0, 1.38894971, 0 ], [ 0, 0, 2.49413278 ] ]

-25.1742

[ 0, 0, 0, 0.001, 0 ]

[ [ 0, 0, 0.001788 ], [ 0, 0, 0.003481 ], [ 0, 0, -0.012519 ], [ 0, 0, 0.009283 ], [ 0, 0, -0.002034 ] ]

0.0046

null

pbe

true

1ee4d2428d45338d82b480a307e7048d_156_La1Pr1As1I2

[ "Mg", "Nd", "Zn" ]

13

A8B4C

Mg8NdZn4

Nd1 Mg8 Zn4

3

[ 1, 1, 1 ]

3

[ [ 5.22538656, 0, 2.10036951 ], [ 2.61269328, 6.87465123, 1.05018427 ], [ 0.04876563, 1e-8, 7.4288296 ] ]

agm006078003

[ [ 0, 0, 0 ], [ 0.9357861164389634, 2.37836527676664, 5.222063319587125 ], [ 6.951059353561035, 4.496285963233359, 5.357320060412874 ], [ 3.548479396438963, 4.496285966314128, 6.272247925169867 ], [ 4.338366073561036, 2.3783652736858714, 4.307135454830132 ], [ 4.672907122579547, 5.39328983570035, 3.4748502368325545 ], [ 3.2139383474204517, 1.4813614042996495, 7.104533143167446 ], [ 2.060213842579548, 1.481361398609283, 2.424665757815325 ], [ 5.8266316274204515, 5.393289841390716, 8.154717622184675 ], [ 0.024382815, 5e-9, 3.7144148 ], [ 2.637076095, 5e-9, 4.764599555 ], [ 1.30634664, 3.437325615, 0.525092135 ], [ 3.9190399199999995, 3.437325615, 1.57527689 ] ]

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

[ "Nd", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Zn", "Zn", "Zn", "Zn" ]

2023-11-16 06:57:59

[ 0.6153846153846154, 0.07692307692307693, 0.3076923076923077 ]

[ [ 1.7300493, 0, -0.04914595 ], [ 0, 1.8523161, -1.3e-7 ], [ -0.04914595, -1.3e-7, 1.8325619 ] ]

-24.552777

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

[ [ 0, 0, 0 ], [ 0.0012399, 0.00332454, -0.00308467 ], [ -0.0012399, -0.00332454, 0.00308467 ], [ 0.0012399, -0.00332454, -0.00308467 ], [ -0.0012399, 0.00332454, 0.00308467 ], [ 0.00303497, 0.00813765, -0.00755052 ], [ -0.00303497, -0.00813765, 0.00755052 ], [ 0.00303497, -0.00813765, -0.00755052 ], [ -0.00303497, 0.00813765, 0.00755052 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000002

5.350098

pbe

true

b3190092201b302803bf351ae3339949_139_Nd1Mg8Zn4

[ "Ni", "Se", "W" ]

4

A2BC

Ni2SeW

Ni2 W1 Se1

3

[ 1, 1, 1 ]

3

[ [ 2.74529004, 0.01581793, 0 ], [ -0.01125784, 2.74531252, 0 ], [ 0, 0, 7.47032959 ] ]

agm003926747

[ [ 0, 0, 7.403432041488592 ], [ 0, 0, 3.8020623435114094 ], [ 1.3670161, 1.380565225, 1.8675823975 ], [ 1.3670161, 1.380565225, 5.602747192500001 ] ]

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

[ "Ni", "Ni", "Se", "W" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -4.828651, -0.4968959, 0 ], [ -0.4968959, -4.838453, 0 ], [ 0, 0, -6.5855503 ] ]

-27.286608

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.01387751 ], [ 0, 0, -0.01387751 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

3.287612

pbe

true

10a9156295d760f7c9d4a683c5169695_123_Ni2W1Se1

[ "Sb", "Ti", "Zn" ]

8

A2BC

SbTiZn2

Ti2 Zn4 Sb2

3

[ 1, 1, 1 ]

3

[ [ 7.611021, 0, 0 ], [ 0, 7.611021, 0 ], [ 3.8055105, 3.8055105, 2.69153523 ] ]

agm002899756

[ [ 0, 0, 0 ], [ 7.611021, 3.8055105, 1.345767615 ], [ 5.7070791918261, 1.90275525, 0.6728838075 ], [ 1.9039418081739, 5.70826575, 0.6728838075 ], [ 5.70826575, 5.7094523081739, 2.0186514225 ], [ 9.51377625, 9.5125896918261, 2.0186514225 ], [ 3.8055105, 3.8055105, 0 ], [ 3.8055105, 7.611021, 1.345767615 ] ]

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

[ "Sb", "Sb", "Zn", "Zn", "Zn", "Zn", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 2.1628823, 0, 0 ], [ 0, 2.1628823, 0 ], [ 0, 0, 4.4798183 ] ]

-28.278187

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00738128, 0, 0 ], [ 0.00738128, 0, 0 ], [ 0, 0.00738128, 0 ], [ 0, -0.00738128, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

5.910681

pbe

true

c18dabf240123c6cb86c01846a2bc5f7_122_Ti2Zn4Sb2

[ "Ac", "Er", "La", "Pr" ]

18

A5B2CD

AcErLa2Pr5

Ac2 La4 Pr10 Er2

4

[ 1, 1, 1 ]

3

[ [ 9.0835686, 0, 0 ], [ 0, 9.0835686, 0 ], [ -4.5417843, -4.5417843, 8.06792939 ] ]

agm005164928

[ [ 0, 0, 4.033964695 ], [ 4.5417843, 4.5417843, 4.033964695 ], [ 1.066181956875594, 3.4756023431244056, 0 ], [ 1.0661819568755933, -3.4756023431244056, 8.06792939 ], [ 3.4756023431244056, 8.017386643124405, 0 ], [ 8.017386643124405, 5.607966256875593, 0 ], [ 7.158865873891446, 2.617081573891446, 2.2170229454775305 ], [ 2.6170815738914452, -1.9247027261085536, 5.850906444522469 ], [ -2.6170815738914457, 1.9247027261085545, 5.850906444522469 ], [ -1.9247027261085536, -2.6170815738914457, 5.850906444522469 ], [ 1.9247027261085545, 2.6170815738914452, 5.850906444522469 ], [ 6.466487026108554, 7.158865873891446, 2.2170229454775305 ], [ 2.617081573891446, 1.9247027261085539, 2.2170229454775305 ], [ 1.9247027261085539, 6.466487026108554, 2.2170229454775305 ], [ 4.5417843, 4.5417843, 0 ], [ 0, 0, 0 ], [ 0, 4.5417843, 4.033964695 ], [ 4.5417843, 0, 4.033964695 ] ]

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

[ "Ac", "Ac", "La", "La", "La", "La", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Er", "Er" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.1111111111111111, 0.2222222222222222, 0.5555555555555556 ]

[ [ 0.6667108, 0, 0 ], [ 0, 0.6667108, 0 ], [ 0, 0, 0.6973174 ] ]

-80.556385

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00133983, -0.00133983, 0 ], [ 0.00133983, 0.00133983, 0 ], [ -0.00133983, -0.00133983, 0 ], [ -0.00133983, 0.00133983, 0 ], [ -0.00052117, -0.00052117, 0.00104951 ], [ -0.00052117, -0.00052117, -0.00104951 ], [ 0.00052117, 0.00052117, -0.00104951 ], [ -0.00052117, 0.00052117, -0.00104951 ], [ 0.00052117, -0.00052117, -0.00104951 ], [ 0.00052117, -0.00052117, 0.00104951 ], [ -0.00052117, 0.00052117, 0.00104951 ], [ 0.00052117, 0.00052117, 0.00104951 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.00003

29.960308

pbe

true

6a3900457f3e9705b483ec2ecd497464_140_Ac2La4Pr10Er2

[ "Ac", "P", "Rh", "S" ]

16

A8B4C3D

Ac8P3RhS4

Ac8 P3 Rh1 S4

4

[ 1, 1, 1 ]

3

[ [ 8.76506621, 0, 0 ], [ 0, 8.75247107, -0.01510877 ], [ -4.38253311, -4.37816693, 6.20149081 ] ]

agm004728950

[ [ -2.2105396233150754, 2.130773403622375, 6.164509185691836 ], [ -4.6284620325482996e-8, 4.338980006757068, 3.039044911380139 ], [ 4.130755821327021e-8, 0.02965850398730898, 3.1189321168602997 ], [ 2.2105396133566417, 2.130773403622375, 6.164509185691836 ], [ 2.1719934866433586, 2.2435307363776262, 0.0218728543081642 ], [ 4.382533058692442, 4.34464563601269, 3.067449923139701 ], [ 4.382533146284621, 0.035324133242932085, 3.1473371286198613 ], [ 6.593072723315076, 2.2435307363776262, 0.0218728543081642 ], [ 4.382533105, 4.376235535, -0.007554385 ], [ 2.1912665500000004, 2.1871520700000002, 3.09319102 ], [ -2.191266555, 2.1871520700000002, 3.09319102 ], [ 0, 4.376235535, -0.007554385 ], [ 4.382533105, 0, 0 ], [ 2.1912665500000004, -2.189083465, 3.100745405 ], [ 0, 0, 0 ], [ -2.191266555, -2.189083465, 3.100745405 ] ]

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

[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "P", "P", "P", "Rh", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.5, 0.1875, 0.0625, 0.25 ]

[ [ 0.64538056, 0, 0 ], [ 0, 0.6154808, -0.02233967 ], [ 0, -0.02233976, 0.62524915 ] ]

-99.376991

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

[ [ 0.00133708, 0.00256365, 0.00140002 ], [ 0, 0.00211441, -0.00161382 ], [ 0, -0.00281221, -0.00334488 ], [ -0.00133708, 0.00256365, 0.00140002 ], [ 0.00133708, -0.00256365, -0.00140002 ], [ 0, 0.00281221, 0.00334488 ], [ 0, -0.00211441, 0.00161382 ], [ -0.00133708, -0.00256365, -0.00140002 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000004

8.469136

pbe

true

cd8c4cbd233f287b85b8baed974e7780_166_Ac8P3Rh1S4

[ "Bi", "I", "N", "Re" ]

5

A2BCD

BiI2NRe

Re1 Bi1 I2 N1

4

[ 1, 1, 1 ]

3

[ [ 6.38423437, 0, 0 ], [ 0, 6.38423437, 0 ], [ 0, 0, 4.24276223 ] ]

agm001704853

[ [ 0, 3.192117185, 0 ], [ 3.192117185, 0, 0 ], [ 3.192117185, 3.192117185, 2.121381115 ], [ 0, 0, 0 ], [ 0, 0, 2.121381115 ] ]

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

[ "I", "I", "Re", "Bi", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.08653765, 0, 0 ], [ 0, 0.08653765, 0 ], [ 0, 0, 0.04457854 ] ]

-18.696265

[ 0.112, 0.112, 4.383, 0.002, 0.003 ]

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

5.867436

6.401084

pbe

true

1923e303e099d10a49429e982a4649f7_123_Re1Bi1I2N1

[ "Cs", "N", "Ni", "Se" ]

5

A2BCD

CsNNiSe2

Cs1 Ni1 Se2 N1

4

[ 1, 1, 1 ]

3

[ [ 5.89877296, 0, 0 ], [ 0, 5.89877296, 0 ], [ 0, 0, 3.39405573 ] ]

agm001796303

[ [ 2.94938648, 2.94938648, 1.697027865 ], [ 0, 0, 0 ], [ 0, 2.94938648, 0 ], [ 2.94938648, 0, 0 ], [ 0, 0, 1.697027865 ] ]

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

[ "Cs", "Ni", "Se", "Se", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ -0.10601607, 0, 0 ], [ 0, -0.10601607, 0 ], [ 0, 0, -0.09613623 ] ]

-20.265659

[ 0, 0, 0, 0, 0 ]

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

0.000073

3.626038

pbe

true

08784001317606d518a2ca7fd6d2e880_123_Cs1Ni1Se2N1

[ "Er", "Sm", "Tb", "Y" ]

12

A2B2CD

Er2Sm2TbY

Tb2 Sm4 Y2 Er4

4

[ 1, 1, 1 ]

3

[ [ 5.62597179, 0, 0 ], [ 0, 9.71980867, 0 ], [ 0, 0, 7.04006263 ] ]

agm004738729

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[ "Tb", "Tb", "Sm", "Sm", "Sm", "Sm", "Y", "Y", "Er", "Er", "Er", "Er" ]

2023-11-16 06:57:59

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-58.535107

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0.000743

22.556099

pbe

true

1aa62777ec1758ae43dd89ddb2ebcd9b_58_Tb2Sm4Y2Er4

[ "Ho", "Mn", "Os", "Si" ]

12

A3BCD

HoMnOsSi3

Ho2 Mn2 Si6 Os2

4

[ 1, 1, 1 ]

3

[ [ 5.39073347, 0, 0 ], [ 0, 7.53862386, 0 ], [ 0, -3.76931193, 5.30172906 ] ]

agm005043941

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[ "Ho", "Ho", "Mn", "Mn", "Si", "Si", "Si", "Si", "Si", "Si", "Os", "Os" ]

2023-11-16 06:57:59

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-85.740228

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0.000002

4.08619

pbe

true

bdd7770d600a9561de2942615ed36564_63_Ho2Mn2Si6Os2

[ "Li", "Pa", "Se", "U" ]

10

A6B2CD

LiPa2Se6U

Li1 U1 Pa2 Se6

4

[ 1, 1, 1 ]

3

[ [ 6.95035256, 0, 0 ], [ 0, 6.4818179, 0 ], [ 0, 0, 6.4818179 ] ]

agm004986868

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

[ "Li", "U", "Pa", "Pa", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.6, 0.1 ]

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-61.75432

[ -0.001, 2.349, 1.248, 1.248, -0.061, -0.061, -0.049, -0.043, -0.061, -0.061 ]

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5.000637

19.78859

pbe

true

0e3cdd7153fee3dafb483e53a03d51eb_99_Li1U1Pa2Se6

[ "Mg", "Mn", "O" ]

13

A8B4C

MgMn4O8

Mg1 Mn4 O8

3

[ 1, 1, 1 ]

3

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mp-2218836

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

[ "Mg", "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O" ]

2022-05-19 21:23:03

[ 0.07692307692307693, 0.3076923076923077, 0.6153846153846154 ]

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-90.459719

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13.709

3.42376

pbe

true

398d6c4f3591067d25f9bfcc111f4575_44_Mg1Mn4O8

[ "As", "Na", "Nb", "O" ]

60

A9B3C2D

As2Na3NbO9

As8 Na12 Nb4 O36

4

[ 1, 1, 1 ]

3

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mp-565593

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

[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Nb", "Nb", "Nb", "Nb", "As", "As", "As", "As", "As", "As", "As", "As", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2019-01-11 09:39:45

[ 0.13333333333333333, 0.2, 0.06666666666666667, 0.6 ]

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-359.161335

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3.204

0.57414

pbe

true

e2a434d7bd50f856bc19b426f8132345_14_Na12Nb4As8O36

[ "Au", "Be", "Tc" ]

4

A2BC

AuBeTc2

Be1 Tc2 Au1

3

[ 1, 1, 1 ]

3

[ [ 4.31046056, 0, 0 ], [ 0, 3.62760369, 0 ], [ 0, 0, 3.62760369 ] ]

agm004062376

[ [ 2.15523028, 0, 1.813801845 ], [ 2.15523028, 1.813801845, 0 ], [ 0, 0, 0 ], [ 0, 1.813801845, 1.813801845 ] ]

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

[ "Be", "Au", "Tc", "Tc" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.2092708, 0, 0 ], [ 0, 0.5409443, 0 ], [ 0, 0, 0.5409443 ] ]

-26.745167

[ 0, 0, 0, 0 ]

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

0.000286

3.332035

pbe

true

1a69fe7edf060b2c9514ccac9e998551_123_Be1Tc2Au1

[ "Ca", "Ir", "Mn" ]

4

A2BC

CaIrMn2

Ca1 Mn2 Ir1

3

[ 1, 1, 1 ]

3

[ [ 2.7301933, 0, 0 ], [ 0, 4.17715884, 0 ], [ 0, 0, 5.88412461 ] ]

agm004103716

[ [ 1.36509665, 2.08857942, 1.4710311525 ], [ 1.36509665, 2.08857942, 4.4130934575 ], [ 0, 0, 5.360619280319203 ], [ 0, 0, 3.465567634680797 ] ]

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

[ "Ca", "Ir", "Mn", "Mn" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.3866267, 0, 0 ], [ 0, 3.066943, 0 ], [ 0, 0, 2.7303374 ] ]

-27.544079

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.01428071 ], [ 0, 0, -0.01428071 ] ]

0.00005

5.354344

pbe

true

d6f913b08cf1a6f71b1d374fc5699e02_47_Ca1Mn2Ir1

[ "Ag", "Si" ]

6

A2B

AgSi2

Si4 Ag2

2

[ 1, 1, 1 ]

3

[ [ 2.47071308, -4.60834564, 0 ], [ 2.47071308, 4.60834564, 0 ], [ 0, 0, 4.73978726 ] ]

agm005467143

[ [ 3.749924851291392, -1.9502358838886287, 3.554840445 ], [ 1.1915013087086075, 1.9502358838886291, 1.184946815 ], [ 3.749924851291392, 1.9502358838886291, 3.554840445 ], [ 1.1915013087086075, -1.9502358838886291, 1.184946815 ], [ 0.8131676115721312, 4.429659542286117e-17, 3.554840445 ], [ 4.128258548427868, -4.429659542286117e-17, 1.184946815 ] ]

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 2.6816547, 0, 0 ], [ 0, 2.7282443, 0 ], [ 0, 0, 2.5436268 ] ]

-24.505533

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

[ [ 0.00100911, -0.00064325, 0 ], [ -0.00100911, 0.00064325, 0 ], [ 0.00100911, 0.00064325, 0 ], [ -0.00100911, -0.00064325, 0 ], [ -0.00428298, 0, 0 ], [ 0.00428298, 0, 0 ] ]

0

1.744021

pbe

true

373b782f7ace94f0edb4b78befcaf525_63_Si4Ag2

[ "Ba", "Br" ]

6

A2B

BaBr2

Ba2 Br4

2

[ 1, 1, 1 ]

3

[ [ 2.2118776, 8.26248766, 0.00061941 ], [ -2.2118776, 8.26248766, 0.00061941 ], [ 0, 2.87672811, 6.36876059 ] ]

agm005456936

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

[ "Ba", "Ba", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 0.5464811, 0, 0 ], [ 0, 0.5701304, -0.02789972 ], [ 0, -0.02789976, 0.4239221 ] ]

-22.920925

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

[ [ 0, -0.00223322, 0.00234402 ], [ 0, 0.00223322, -0.00234402 ], [ 0, 0.00238621, 0.00154708 ], [ 0, 0.00056673, -0.0004195 ], [ 0, -0.00238621, -0.00154708 ], [ 0, -0.00056673, 0.0004195 ] ]

0

pbe

true

d2ffb44712fecdc4a27140377c51884b_12_Ba2Br4

[ "Cr", "P" ]

4

AB

CrP

Cr2 P2

2

[ 1, 1, 1 ]

3

[ [ 3.80860723, -1e-8, 0 ], [ 8e-8, 2.76869501, 0 ], [ 0, 0, 17.56691796 ] ]

agm2000028760

[ [ 0.9521518658635839, 2.019887044831448, 9.489703715106856 ], [ 2.8564554427775115, 2.019887039831448, 8.077214420562324 ], [ 0.9521518639456891, 0.6354022402459021, 7.499999927555926 ], [ 2.856455440859615, 0.6354021798720019, 10.066917856774896 ] ]

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

[ "Cr", "Cr", "P", "P" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 0.8498659, 1e-8, 0 ], [ 1e-8, 0.5776452, 0 ], [ 0, 0, -0.02781779 ] ]

-30.057516

[ 0.368, 0.368, -0.017, -0.017 ]

[ [ 0, 0, 0.01406278 ], [ 0, 0, -0.01406278 ], [ 0, 0, 0.00294382 ], [ 0, 0, -0.00294382 ] ]

0.7828

3.25657

pbe

true

6dd5b73dc27107b62b111efd47aa4087_51_Cr2P2

[ "P", "Pb" ]

12

AB

PPb

P6 Pb6

2

[ 1, 1, 1 ]

3

[ [ 10.9119, 0, 0 ], [ -5.45595, 9.4499826, 0 ], [ 0, 0, 4.32292 ] ]

agm004459313

[ [ 7.198798667999999, 0.6057438846600001, 1.08073 ], [ 3.0748097414999993, 6.537214463202, 3.24219 ], [ 6.787911073499999, 5.931470578542, 1.08073 ], [ -1.7428486679999997, 8.84423871534, 3.24219 ], [ 2.3811402584999994, 2.9127681367980003, 1.08073 ], [ -1.3319610734999998, 3.518512021458, 3.24219 ], [ 7.9295140515, 3.293035436622, 1.08073 ], [ 1.1129046809999998, 8.513678323992, 3.24219 ], [ 4.0952906295, 5.22064288737, 1.08073 ], [ -2.4735640515000004, 6.156947163378001, 3.24219 ], [ 4.343045319, 0.936304276008, 1.08073 ], [ 1.3606593704999999, 4.22933971263, 3.24219 ] ]

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

[ "P", "P", "P", "P", "P", "P", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 2.5209634, -1.2e-7, 0 ], [ 1.2e-7, 2.5209634, 0 ], [ 0, 0, 2.4556549 ] ]

-50.076708

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

[ [ -0.00114682, -0.00277287, 0 ], [ 0.00182796, -0.00237961, 0 ], [ 0.00297479, 0.00039326, 0 ], [ 0.00114682, 0.00277287, 0 ], [ -0.00182796, 0.00237961, 0 ], [ -0.00297479, -0.00039326, 0 ], [ -0.00065414, -0.00343878, 0 ], [ 0.002651, -0.00228589, 0 ], [ 0.00330514, 0.00115289, 0 ], [ 0.00065414, 0.00343878, 0 ], [ -0.002651, 0.00228589, 0 ], [ -0.00330514, -0.00115289, 0 ] ]

0

6.509432

pbe

true

98fb769539eb28757b496719a11476ba_176_P6Pb6

[ "B", "Ca", "Co" ]

5

A3BC

BCa3Co

Ca3 Co1 B1

3

[ 1, 1, 1 ]

3

[ [ 5.1807284, 0, 0 ], [ 0, 5.1807284, 0 ], [ 0, 0, 5.1807284 ] ]

agm002408590

[ [ 0, 2.5903642, 0 ], [ 0, 0, 2.5903642 ], [ 2.5903642, 0, 0 ], [ 0, 0, 0 ], [ 2.5903642, 2.5903642, 2.5903642 ] ]

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

[ "Ca", "Ca", "Ca", "B", "Co" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 0.95040697, 0, 0 ], [ 0, 0.95040697, 0 ], [ 0, 0, 0.95040697 ] ]

-16.537829

[ 0, -0.009, 0.013, 0.234, 1.783 ]

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

2.043703

8.082132

pbe

true

4a48debb8cbe1ff4453541d019bb6448_221_Ca3Co1B1

[ "Ba", "Ca", "Sr" ]

10

A6B3C

Ba3Ca6Sr

Ba3 Sr1 Ca6

3

[ 1, 1, 1 ]

3

[ [ 9.18832771, 0, 0 ], [ 4.59416386, 7.95732522, 0 ], [ 4.59416386, 2.65244174, 7.50223816 ] ]

agm003569473

[ [ 13.7824915725, 7.95732522, 5.62667862 ], [ 4.5941638575, 2.65244174, 1.87555954 ], [ 9.188327715, 5.30488348, 3.75111908 ], [ 0, 0, 0 ], [ 11.439459183155398, 6.604574839911859, 1.9130779329486336 ], [ 9.188327717449988, 7.904266199823717, 5.589160227051366 ], [ 6.937196246844601, 6.604574839911859, 1.9130779329486336 ], [ 9.18832771255001, 2.7055007601762817, 1.9130779329486336 ], [ 11.439459183155398, 4.00519212008814, 5.589160227051366 ], [ 6.937196246844601, 4.00519212008814, 5.589160227051366 ] ]

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

[ "Ba", "Ba", "Ba", "Sr", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca" ]

2023-11-16 06:57:59

[ 0.3, 0.6, 0.1 ]

[ [ 0.7173637, 0, 0 ], [ 0, 0.7173637, 0 ], [ 0, 0, 0.7173637 ] ]

-13.890479

[ 0.035, 0.035, -0.221, 0.279, 0.034, 0.034, 0.034, 0.034, 0.034, 0.034 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00264099, 0.00152478, -0.00215636 ], [ 0, 0.00304956, 0.00215636 ], [ -0.00264099, 0.00152478, -0.00215636 ], [ 0, -0.00304956, -0.00215636 ], [ 0.00264099, -0.00152478, 0.00215636 ], [ -0.00264099, -0.00152478, 0.00215636 ] ]

1.774828

15.145071

pbe

true

0b486fec226bab0c52a976a9f5dbc5a8_225_Ba3Sr1Ca6

[ "Be", "La", "Pt" ]

10

A3BC

Be3LaPt

La2 Be6 Pt2

3

[ 1, 1, 1 ]

3

[ [ 3.92815213, 0.00025601, -0.00005939 ], [ -0.00033345, 6.25918876, -0.06248667 ], [ 0.00033813, -2.22515748, 5.92194431 ] ]

agm003041466

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

[ "Be", "Be", "Be", "Be", "Be", "Be", "Pt", "Pt", "La", "La" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 1.8760645, 0.11444607, -0.14762965 ], [ 0.11444617, -1.2402406, -1.4676188 ], [ -0.14762963, -1.4676187, -0.56678945 ] ]

-48.631759

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

[ [ -0.00167252, 0.00032166, -0.01136234 ], [ 0.00176052, 0.00604244, -0.01613455 ], [ -0.0048595, -0.00623566, 0.01632865 ], [ -0.00329848, 0.02354246, -0.00341131 ], [ 0.00036429, -0.0225318, 0.00242745 ], [ -0.00389913, -0.00067051, 0.01401006 ], [ 0.00073725, 0.01851748, 0.00026529 ], [ 0.00483934, -0.01864376, -0.00162317 ], [ -0.00077203, -0.00301203, 0.00594621 ], [ 0.00680025, 0.00266973, -0.0064463 ] ]

0

3.587836

pbe

true

b85b0d06092f4f5b6e6dce5844bc7e5e_11_La2Be6Pt2

[ "C", "Nb", "Ti" ]

5

A3BC

C3NbTi

Ti1 Nb1 C3

3

[ 1, 1, 1 ]

3

[ [ 4.08776958, 0, 0 ], [ 0, 4.08776958, 0 ], [ 0, 0, 4.08776958 ] ]

agm002436453

[ [ 0, 0, 0 ], [ 0, 2.04388479, 0 ], [ 0, 0, 2.04388479 ], [ 2.04388479, 0, 0 ], [ 2.04388479, 2.04388479, 2.04388479 ] ]

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

[ "Nb", "C", "C", "C", "Ti" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ -0.3751834, 0, 0 ], [ 0, -0.3751834, 0 ], [ 0, 0, -0.3751834 ] ]

-37.360625

[ 0, 0, 0, 0, 0 ]

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

0.000063

7.429075

pbe

true

52d5929a2bf8054aecb0b1381562b54f_221_Ti1Nb1C3

[ "Ca", "La", "Sn" ]

12

A9B2C

CaLa9Sn2

Ca1 La9 Sn2

3

[ 1, 1, 1 ]

3

[ [ 5.09376181, 0, 0 ], [ 0, 5.09376181, 0 ], [ 0, 0, 15.63576357 ] ]

agm005857957

[ [ 0, 0, 0 ], [ 2.546880905, 2.546880905, 0 ], [ 2.546880905, 2.546880905, 5.313231504356247 ], [ 2.546880905, 2.546880905, 10.322532065643754 ], [ 2.546880905, 0, 2.852811202626401 ], [ 2.546880905, 0, 7.817881785 ], [ 2.546880905, 0, 12.782952367373598 ], [ 0, 2.546880905, 2.852811202626401 ], [ 0, 2.546880905, 7.817881785 ], [ 0, 2.546880905, 12.782952367373598 ], [ 0, 0, 5.316970171783469 ], [ 0, 0, 10.318793398216531 ] ]

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

[ "Ca", "La", "La", "La", "La", "La", "La", "La", "La", "La", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.75, 0.16666666666666666 ]

[ [ 1.2288814, 0, 0 ], [ 0, 1.2288814, 0 ], [ 0, 0, 1.499318 ] ]

-57.810175

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00084976 ], [ 0, 0, -0.00084976 ], [ 0, 0, -0.00607299 ], [ 0, 0, 0 ], [ 0, 0, 0.00607299 ], [ 0, 0, -0.00607299 ], [ 0, 0, 0 ], [ 0, 0, 0.00607299 ], [ 0, 0, -0.00372589 ], [ 0, 0, 0.00372589 ] ]

0.000006

16.109274

pbe

true

82a863359131be66dd3e68ae453e8685_123_Ca1La9Sn2

[ "Ca", "Pt", "Ta" ]

4

A2BC

Ca2PtTa

Ca2 Ta1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 3.11824632, 0.01259346, 0 ], [ -0.01778767, 3.11846729, 0 ], [ 0, 0, 9.25883309 ] ]

agm004173932

[ [ 0, 0, 0.3180015666008675 ], [ 0, 0, 4.3114149783991325 ], [ 1.5502293249999999, 1.565530375, 2.3147082725 ], [ 1.5502293249999999, 1.565530375, 6.9441248175 ] ]

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

[ "Ca", "Ca", "Pt", "Ta" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.7554355, 0.18734287, 0 ], [ 0.18734257, 2.7690125, 0 ], [ 0, 0, 2.739743 ] ]

-21.628446

[ 0, 0, 0, -0.001 ]

[ [ 0, 0, -0.00622881 ], [ 0, 0, 0.00622881 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.00165

4.834315

pbe

true

a7e5a9f2f800548bf096bbff60f3888a_123_Ca2Ta1Pt1

[ "Cd", "Ga", "Sb" ]

8

A2BC

Cd2GaSb

Cd4 Ga2 Sb2

3

[ 1, 1, 1 ]

3

[ [ 8.16856498, 0, 0 ], [ 0, 8.16856498, 0 ], [ 4.08428249, 4.08428249, 2.97659885 ] ]

agm002831701

[ [ 0, 0, 0 ], [ 8.16856498, 4.08428249, 1.488299425 ], [ 4.08428249, 4.08428249, 0 ], [ 4.08428249, 8.16856498, 1.488299425 ], [ 6.064479137872815, 2.042141245, 0.7441497125 ], [ 2.104085842127184, 6.1264237349999995, 0.7441497125 ], [ 6.1264237349999995, 6.188368332127183, 2.2324491374999997 ], [ 10.210706225, 10.148761627872815, 2.2324491374999997 ] ]

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

[ "Sb", "Sb", "Ga", "Ga", "Cd", "Cd", "Cd", "Cd" ]

2023-11-16 06:57:59

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