LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Ba", "Rh", "Sb" ]

12

ABC

BaRhSb

Ba1 Rh1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 7.082774278, 0, 0 ], [ 0, 7.082774278, 0 ], [ 0, 0, 7.082774278 ] ]

oqmd-5629224

[ [ 6.055789999999998, 2.5144100000000016, 1.026980000000003 ], [ 1.026980000000003, 6.055789999999998, 2.5144100000000016 ], [ 4.56837, 4.56837, 4.56837 ], [ 2.5144100000000016, 1.026980000000003, 6.055789999999998 ], [ 2.930889999999997, 4.151879999999997, 0.6104899999999998 ], [ 4.151879999999997, 0.6104899999999998, 2.930889999999997 ], [ 0.6104899999999998, 2.930889999999997, 4.151879999999997 ], [ 6.472280000000002, 6.472280000000002, 6.472280000000002 ], [ 4.671700000000002, 5.952460000000003, 1.130309999999998 ], [ 2.4110799999999992, 2.4110799999999992, 2.4110799999999992 ], [ 5.952460000000003, 1.130309999999998, 4.671700000000002 ], [ 1.130309999999998, 4.671700000000002, 5.952460000000003 ] ]

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

[ "Ba", "Ba", "Ba", "Ba", "Rh", "Rh", "Rh", "Rh", "Sb", "Sb", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.10422571, 0, 0 ], [ 0, 4.10422571, 0 ], [ 0, 0, 4.10422571 ] ]

-62.5741

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

[ [ -0.004027, -0.004027, 0.004027 ], [ 0.004027, -0.004027, -0.004027 ], [ 0.004027, 0.004027, 0.004027 ], [ -0.004027, 0.004027, -0.004027 ], [ 0.005308, -0.005308, -0.005308 ], [ -0.005308, -0.005308, 0.005308 ], [ -0.005308, 0.005308, -0.005308 ], [ 0.005308, 0.005308, 0.005308 ], [ -0.001964, 0.001964, -0.001964 ], [ 0.001964, 0.001964, 0.001964 ], [ 0.001964, -0.001964, -0.001964 ], [ -0.001964, -0.001964, 0.001964 ] ]

0.005749

null

pbe

false

b4a11e085b666a50bb3d1bafc48426e8_198_Ba4Sb4Rh4

[ "Pb", "Ti", "Y" ]

10

A2B2C

Pb2TiY2

Pb2 Ti1 Y2

3

[ 1, 1, 1 ]

3

[ [ 7.680380844, 0, 0 ], [ 0, 7.680380844, 0 ], [ 0, 0, 4.546698109 ] ]

oqmd-5966890

[ [ 4.91472, 1.07453, 0 ], [ 1.07453, 2.76566, 0 ], [ 6.60585, 4.91472, 0 ], [ 2.76566, 6.60585, 0 ], [ 0, 0, 0 ], [ 3.8401900000000007, 3.8401900000000007, 0 ], [ 2.52354, 1.31666, 2.27335 ], [ 6.36373, 2.52354, 2.27335 ], [ 1.31666, 5.15685, 2.27335 ], [ 5.15685, 6.36373, 2.27335 ] ]

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

[ "Pb", "Pb", "Pb", "Pb", "Ti", "Ti", "Y", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 5.97300271, 0, 0 ], [ 0, 5.97300271, 0 ], [ 0, 0, 7.32600743 ] ]

-59.1836

[ -0.006, -0.01, -0.01, -0.006, 1.404, 1.4, 0.069, 0.078, 0.078, 0.069 ]

[ [ -0.01466, -0.01466, 0 ], [ -0.01466, 0.01466, 0 ], [ 0.01466, -0.01466, 0 ], [ 0.01466, 0.01466, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.003401, 0.003401, 0 ], [ -0.003401, -0.003401, 0 ], [ 0.003401, 0.003401, 0 ], [ 0.003401, -0.003401, 0 ] ]

3.91593

null

pbe

false

79a2dbe080735ccfea551d46498add2a_127_Y4Ti2Pb4

[ "Au", "Mn", "O", "P" ]

8

ABCD

AuMnOP

Au1 Mn1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 3.537293168, 0, 0 ], [ 0, 6.680365696, 0 ], [ 0, 0, 6.381275226 ] ]

oqmd-5199698

[ [ 1.768650000000001, 0.9685700000000016, 2.827900000000002 ], [ 1.768650000000001, 5.711800000000002, 6.018540000000003 ], [ 0, 4.793340000000001, 3.1589799999999975 ], [ 0, 1.8870299999999964, 6.349619999999999 ], [ 1.768650000000001, 5.466890000000001, 2.79763 ], [ 1.768650000000001, 1.213480000000003, 5.988270000000001 ], [ 0, 2.435550000000002, 2.4082299999999988 ], [ 0, 4.2448200000000025, 5.598870000000001 ] ]

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

[ "Au", "Au", "Mn", "Mn", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.52347648, 0, 0 ], [ 0, 22.00468906, 0 ], [ 0, 0, 24.82805865 ] ]

-44.5404

[ -0.053, -0.054, 4.241, 4.243, -0.045, -0.046, -0.182, -0.185 ]

[ [ 0, -0.006518, 0.019515 ], [ 0, 0.006518, 0.019515 ], [ 0, 0.019889, 0.053163 ], [ 0, -0.019889, 0.053163 ], [ 0, 0.021512, -0.029443 ], [ 0, -0.021512, -0.029443 ], [ 0, -0.05098, -0.043234 ], [ 0, 0.05098, -0.043234 ] ]

8.04922

null

pbe

false

ef8919ba69e4092894d5fa99f99db55c_26_Mn2P2Au2O2

[ "Co", "Te", "V" ]

9

ABC

CoTeV

Co1 Te1 V1

3

[ 1, 1, 1 ]

3

[ [ 6.711218461, 0, 0 ], [ -3.35560923, 5.812085677, 0 ], [ 0, 0, 3.780315891 ] ]

oqmd-5891835

[ [ 4.129720000000001, 0, 1.8901600000000005 ], [ 1.2907500000000005, 2.23564, 1.8901600000000005 ], [ -2.0648585966364794, 3.5764400000000003, 1.8901600000000005 ], [ 3.355610000000001, 1.93736, 0 ], [ 2.1227887960756366e-16, 3.87472, 0 ], [ 0, 0, 1.8901600000000005 ], [ 1.7370000000000003, 0, 0 ], [ -0.8685022363954908, 1.50429, 0 ], [ 2.48711, 4.3078, 0 ] ]

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

[ "Co", "Co", "Co", "Te", "Te", "Te", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 14.85789235, 0, 0 ], [ 0, 14.85789235, 0 ], [ 0, 0, 7.8247304 ] ]

-54.3133

[ -0.022, -0.02, -0.017, -0.023, -0.023, -0.008, 1.241, 1.259, 1.227 ]

[ [ 0.171994, 0, 0 ], [ -0.085997, -0.148951, 0 ], [ -0.085997, 0.148951, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.107742, 0, 0 ], [ 0.053871, -0.093308, 0 ], [ 0.053871, 0.093308, 0 ] ]

3.8633

null

pbe

false

194ba7c81339ab09e7af5c861aeef933_189_V3Co3Te3

[ "Ge", "Pb", "Zn" ]

4

A2BC

GePb2Zn

Ge1 Pb2 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.707319417, 3.707319417 ], [ 3.707319417, 0, 3.707319417 ], [ 3.707319417, 3.707319417, 0 ] ]

oqmd-7184702

[ [ 1.85366, 1.85366, 1.85366 ], [ 3.70732, 3.70732, 3.70732 ], [ 5.56098, 5.56098, 5.56098 ], [ 0, 0, 0 ] ]

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

[ "Ge", "Pb", "Pb", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 4.77701446, 0, 0 ], [ 0, 4.77701446, 0 ], [ 0, 0, 4.77701446 ] ]

-12.2302

[ 0, 0, 0, 0 ]

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

null

pbe

true

0a40a0309c0fc1d5e241491be79ff036_216_Zn1Ge1Pb2

[ "Ir", "Sc", "Ti" ]

4

A2BC

IrSc2Ti

Ir1 Sc2 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.273086096, 3.273086096 ], [ 3.273086096, 0, 3.273086096 ], [ 3.273086096, 3.273086096, 0 ] ]

oqmd-4884774

[ [ 0, 0, 0 ], [ 3.273089999999999, 3.273089999999999, 3.273089999999999 ], [ 4.909630000000001, 4.909630000000001, 4.909630000000001 ], [ 1.6365400000000023, 1.6365400000000023, 1.6365400000000023 ] ]

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

[ "Ir", "Sc", "Sc", "Ti" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 20.24460424, 0, 0 ], [ 0, 20.24460424, 0 ], [ 0, 0, 20.24460424 ] ]

-30.8142

[ -0.11, 0.429, 0.185, 0.728 ]

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

1.46278

null

pbe

false

31c287e1a60703e972756fc87961c54b_216_Sc2Ti1Ir1

[ "Ba", "Bi", "Cd", "P" ]

5

A2BCD

BaBiCd2P

Ba1 Bi1 Cd2 P1

4

[ 1, 1, 1 ]

3

[ [ 4.710324731, 0, 0 ], [ -2.355162366, 4.079260877, 0 ], [ 0, 0, 7.948583809 ] ]

oqmd-6356594

[ [ 0, 0, 7.707700000000002 ], [ 2.8546469054211355e-16, 2.71951, 2.0515 ], [ 2.35516, 1.35975, 3.1285700000000003 ], [ 2.8546469054211355e-16, 2.71951, 5.083960000000001 ], [ 2.35516, 1.35975, 5.87401 ] ]

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

[ "Ba", "Bi", "Cd", "Cd", "P" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 6.0701035, 0, 0 ], [ 0, 6.0701035, 0 ], [ 0, 0, 6.73655388 ] ]

-15.4913

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.017351 ], [ 0, 0, -0.049295 ], [ 0, 0, 0.01208 ], [ 0, 0, 0.016536 ], [ 0, 0, 0.003328 ] ]

null

pbe

true

850dff65c14bc759dc12772634783e16_156_Ba1Cd2Bi1P1

[ "Cd", "Ce", "Te", "Tl" ]

24

A3BCD

CdCeTe3Tl

Cd1 Ce1 Te3 Tl1

4

[ 1, 1, 1 ]

3

[ [ 12.119336962, 0, 0 ], [ 0, 4.580978837, 0 ], [ 0, 0, 15.519965304 ] ]

oqmd-7712876

[ [ 3.1652699999999996, 3.4357299999999995, 3.3818100000000006 ], [ 9.22494, 3.4357299999999995, 4.37817 ], [ 2.8943899999999996, 1.14524, 11.141790000000002 ], [ 8.95406, 1.14524, 12.13815 ], [ 0.15925999999999998, 1.14524, 3.79238 ], [ 6.21893, 1.14524, 3.9676 ], [ 5.900399999999999, 3.4357299999999995, 11.55236 ], [ 11.96007, 3.4357299999999995, 11.72758 ], [ 0.92504, 3.4357299999999995, 1.64389 ], [ 5.515739999999999, 3.4357299999999995, 1.77698 ], [ 9.21839, 1.14524, 2.59671 ], [ 3.15873, 1.14524, 5.16327 ], [ 11.575409999999998, 3.4357299999999995, 5.9830000000000005 ], [ 6.98471, 3.4357299999999995, 6.11609 ], [ 5.134619999999999, 1.14524, 9.40387 ], [ 0.54392, 1.14524, 9.53696 ], [ 8.960609999999999, 3.4357299999999995, 10.35669 ], [ 2.9009399999999994, 3.4357299999999995, 12.92325 ], [ 6.60359, 1.14524, 13.74298 ], [ 11.19429, 1.14524, 13.87607 ], [ 3.3245399999999994, 1.14524, 0.15406 ], [ 9.384209999999998, 1.14524, 7.605919999999999 ], [ 2.73512, 3.4357299999999995, 7.91404 ], [ 8.79479, 3.4357299999999995, 15.365899999999998 ] ]

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

[ "Cd", "Cd", "Cd", "Cd", "Ce", "Ce", "Ce", "Ce", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Tl", "Tl", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 2.82936071, 0, 0 ], [ 0, 3.42732729, 0 ], [ 0, 0, 3.4729606 ] ]

-90.0463

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

[ [ 0.004373, 0, -0.00489 ], [ 0.004373, 0, 0.00489 ], [ -0.004373, 0, -0.00489 ], [ -0.004373, 0, 0.00489 ], [ 0.008195, 0, 0.000605 ], [ 0.008195, 0, -0.000605 ], [ -0.008195, 0, 0.000605 ], [ -0.008195, 0, -0.000605 ], [ 0.016269, 0, 0.011026 ], [ -0.002205, 0, -0.003157 ], [ 0.008102, 0, -0.022397 ], [ 0.008102, 0, 0.022397 ], [ -0.002205, 0, 0.003157 ], [ 0.016269, 0, -0.011026 ], [ -0.016269, 0, 0.011026 ], [ 0.002205, 0, -0.003157 ], [ -0.008102, 0, -0.022397 ], [ -0.008102, 0, 0.022397 ], [ 0.002205, 0, 0.003157 ], [ -0.016269, 0, -0.011026 ], [ 0.008169, 0, 0.004112 ], [ 0.008169, 0, -0.004112 ], [ -0.008169, 0, 0.004112 ], [ -0.008169, 0, -0.004112 ] ]

0.013965

null

pbe

false

82508c4de8319d8e020af1c0173c95ad_62_Ce4Tl4Cd4Te12

[ "Mn", "Pd", "Sb", "Ta" ]

4

ABCD

MnPdSbTa

Mn1 Pd1 Sb1 Ta1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.212969, 3.212969 ], [ 3.212969, 0, 3.212969 ], [ 3.212969, 3.212969, 0 ] ]

oqmd-2861129

[ [ 4.819460000000001, 4.819460000000001, 4.819460000000001 ], [ 1.6064900000000015, 1.6064900000000015, 1.6064900000000015 ], [ 0, 0, 0 ], [ 3.212969999999999, 3.212969999999999, 3.212969999999999 ] ]

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

[ "Mn", "Pd", "Sb", "Ta" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.89226, 0, 0 ], [ 0, 3.89226, 0 ], [ 0, 0, 3.89226 ] ]

-29.9076

[ 0, 0, 0, 0 ]

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

1.39347

null

pbe

false

55224bfbdd97b6ddbe085fbd6a8a3950_216_Ta1Mn1Sb1Pd1

[ "N", "O", "Os", "Yb" ]

16

ABCD

NOOsYb

N1 O1 Os1 Yb1

4

[ 1, 1, 1 ]

3

[ [ 5.97549396, 0, 0 ], [ 0, 7.432692493, 0 ], [ 0, 0, 4.931225568 ] ]

oqmd-6138501

[ [ 5.71674, 0.9925, 0.07896 ], [ 2.7289900000000005, 6.4402, 0.07896 ], [ 3.2465, 0.9925, 2.54457 ], [ 0.25876, 6.4402, 2.54457 ], [ 2.57473, 3.4482199999999996, 0.77084 ], [ 5.56247, 3.984480000000001, 0.77084 ], [ 0.41302, 3.4482199999999996, 3.23645 ], [ 3.40077, 3.984480000000001, 3.23645 ], [ 0.79118, 2.45683, 0.04549 ], [ 3.77892, 4.97587, 0.04549 ], [ 2.19657, 2.45683, 2.5111 ], [ 5.18432, 4.97587, 2.5111 ], [ 3.3858299999999995, 1.2309, 0.10279000000000002 ], [ 0.39808, 6.2018, 0.10279000000000002 ], [ 5.577410000000001, 1.2309, 2.5684 ], [ 2.58966, 6.2018, 2.5684 ] ]

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

[ "N", "N", "N", "N", "O", "O", "O", "O", "Os", "Os", "Os", "Os", "Yb", "Yb", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 37.95583275, 0, 0 ], [ 0, 45.55247173, 0 ], [ 0, 0, 19.14297148 ] ]

-115.77

[ 0.009, 0.008, 0.008, 0.009, 0.001, 0.001, 0, 0.001, 0.031, 0.03, 0.031, 0.032, 0.004, 0.005, 0.004, 0.004 ]

[ [ 0.03352, 0.080886, 0.006658 ], [ 0.03352, -0.080886, 0.006658 ], [ -0.03352, 0.080886, 0.006658 ], [ -0.03352, -0.080886, 0.006658 ], [ -0.039016, 0.006292, 0.006359 ], [ -0.039016, -0.006292, 0.006359 ], [ 0.039016, 0.006292, 0.006359 ], [ 0.039016, -0.006292, 0.006359 ], [ -0.051158, -0.082813, -0.012738 ], [ -0.051158, 0.082813, -0.012738 ], [ 0.051158, -0.082813, -0.012738 ], [ 0.051158, 0.082813, -0.012738 ], [ 0.0045, -0.003864, -0.000278 ], [ 0.0045, 0.003864, -0.000278 ], [ -0.0045, -0.003864, -0.000278 ], [ -0.0045, 0.003864, -0.000278 ] ]

0.213569

null

pbe

false

a422297f48598310f917250851693778_29_Yb4Os4N4O4

[ "Ge", "Ir", "V" ]

9

ABC

GeIrV

Ge1 Ir1 V1

3

[ 1, 1, 1 ]

3

[ [ 6.652353868, 0, 0 ], [ -3.326176934, 5.761107445, 0 ], [ 0, 0, 3.576245454 ] ]

oqmd-5644891

[ [ 1.8134299999999977, 0, 0 ], [ -0.9067112771994094, 1.570469999999999, 0 ], [ 2.419460000000001, 4.190630000000002, 0 ], [ 3.3261799999999977, 1.9203699999999997, 0 ], [ 1.27173366157457e-16, 3.8407399999999994, 0 ], [ 0, 0, 1.78812 ], [ 4.0492099999999995, 0, 1.78812 ], [ 1.3015699999999966, 2.254389999999999, 1.78812 ], [ -2.0246057358502325, 3.50672, 1.78812 ] ]

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

[ "Ge", "Ge", "Ge", "Ir", "Ir", "Ir", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 27.72819854, 0, 0 ], [ 0, 27.72819854, 0 ], [ 0, 0, -20.305653 ] ]

-68.9265

[ -0.026, -0.028, -0.026, -0.056, -0.053, -0.059, 0.871, 0.836, 0.902 ]

[ [ -0.188073, 0, 0 ], [ 0.094036, -0.162876, 0 ], [ 0.094036, 0.162876, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.090948, 0, 0 ], [ -0.045474, -0.078763, 0 ], [ -0.045474, 0.078763, 0 ] ]

2.47956

null

pbe

false

b630b110b3a3cb798abaaf42d10aef82_189_V3Ge3Ir3

[ "Cr", "Nd", "O" ]

20

A6B3C

CrNd3O6

Cr1 Nd3 O6

3

[ 1, 1, 1 ]

3

[ [ 4.582864292, -5.718905551, 0 ], [ 4.582864292, 5.718905551, 0 ], [ 0, 0, 5.674296348 ] ]

oqmd-9020355

[ [ 4.58286, -2.1168900000000006, 2.80115 ], [ 4.58286, 2.11689, 5.638300000000001 ], [ 4.58286, 4.52993, 2.3790700000000005 ], [ 2.80894, 1.2219999999999998, 2.63508 ], [ 6.356790000000001, 1.2219999999999998, 2.63508 ], [ 4.582860000000001, -4.52993, 5.21622 ], [ 2.80894, -1.222, 5.47223 ], [ 6.356790000000001, -1.2219999999999998, 5.47223 ], [ 4.58286, -2.50411, 0.91612 ], [ 3.1712, 2.9400899999999996, 0.94549 ], [ 5.9945200000000005, 2.94009, 0.94549 ], [ 4.58286, 0.4465700000000001, 1.00326 ], [ 1.4622399999999998, 0.15198999999999974, 1.0959499999999998 ], [ 7.703490000000001, 0.1519900000000008, 1.0959499999999998 ], [ 4.58286, 2.50411, 3.75327 ], [ 3.1712, -2.9400899999999996, 3.78264 ], [ 5.9945200000000005, -2.94009, 3.78264 ], [ 4.58286, -0.4465699999999997, 3.84041 ], [ 1.46224, -0.15198999999999976, 3.933100000000001 ], [ 7.70349, -0.15199000000000026, 3.933100000000001 ] ]

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

[ "Cr", "Cr", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.1, 0.3, 0.6 ]

[ [ 39.24664064, 0, 0 ], [ 0, 38.52026452, 0 ], [ 0, 0, 39.58973264 ] ]

-161.419

[ 2.946, 2.946, 0.007, 0.01, 0.01, 0.007, 0.01, 0.01, -0.027, -0.015, -0.013, -0.003, 0.001, 0, -0.027, -0.014, -0.013, -0.002, 0, 0.002 ]

[ [ 0, 0.048301, 0.012623 ], [ 0, -0.048301, 0.012623 ], [ 0, 0.000367, -0.000511 ], [ 0.007121, -0.009597, -0.004228 ], [ -0.007121, -0.009597, -0.004228 ], [ 0, -0.000367, -0.000511 ], [ 0.007121, 0.009597, -0.004228 ], [ -0.007121, 0.009597, -0.004228 ], [ 0, -0.010679, 0.002965 ], [ 0.008854, -0.01643, 0.002341 ], [ -0.008854, -0.01643, 0.002341 ], [ 0, -0.009637, -0.028802 ], [ 0.002638, -0.006405, 0.00875 ], [ -0.002638, -0.006405, 0.00875 ], [ 0, 0.010679, 0.002965 ], [ 0.008854, 0.01643, 0.002341 ], [ -0.008854, 0.01643, 0.002341 ], [ 0, 0.009637, -0.028802 ], [ 0.002638, 0.006405, 0.00875 ], [ -0.002638, 0.006405, 0.00875 ] ]

5.99709

null

pbe

false

ef2e6209bd4277392dd31356bfe636f1_36_Nd6Cr2O12

[ "Cr", "Cs", "Eu", "O" ]

24

A8B2CD

Cr2CsEuO8

Cr2 Cs1 Eu1 O8

4

[ 1, 1, 1 ]

3

[ [ 9.082058723, 0, 0 ], [ 0, 5.545533967, 0 ], [ -1.20729339, 0, 7.47547965 ] ]

oqmd-9708311

[ [ 6.32491, 3.69398, 1.36887 ], [ 2.1535000000000006, 3.69398, 2.36887 ], [ 5.721260000000001, 1.85155, 5.106609999999999 ], [ 1.54985, 1.85155, 6.10661 ], [ -0.30182336163129014, 0.97718, 1.86887 ], [ -0.9054700848938704, 4.56835, 5.60661 ], [ 4.239210000000001, 0.49615999999999993, 1.86887 ], [ 3.63556, 5.049369999999999, 5.60661 ], [ 5.119430000000001, 4.29218, 0.38646 ], [ 7.80843, 3.815479999999999, 0.6785400000000001 ], [ 2.20594, 4.66509, 1.02012 ], [ 6.01349, 2.1118899999999994, 1.76585 ], [ 2.464920000000001, 2.1118899999999994, 1.97189 ], [ 6.272470000000001, 4.66509, 2.71762 ], [ 0.6699800000000001, 3.815479999999999, 3.0592 ], [ 3.3589800000000003, 4.29218, 3.3512800000000005 ], [ 4.51578, 1.25335, 4.1242 ], [ 7.204780000000001, 1.73005, 4.41628 ], [ 1.6023000000000005, 0.88044, 4.75786 ], [ 5.409850000000001, 3.4336399999999996, 5.50359 ], [ 1.86127, 3.4336399999999996, 5.70963 ], [ 5.668820000000001, 0.88044, 6.45536 ], [ 0.06634000000000013, 1.73005, 6.79694 ], [ 2.755339999999999, 1.25335, 7.089019999999999 ] ]

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

[ "Cr", "Cr", "Cr", "Cr", "Cs", "Cs", "Eu", "Eu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.08333333333333333, 0.08333333333333333, 0.6666666666666666 ]

[ [ 40.86549157, 0, -0.64171463 ], [ 0, 46.7400075, 0 ], [ -0.64171463, 0, 38.30203966 ] ]

-153.673

[ -0.152, -0.152, -0.152, -0.152, 0.004, 0.004, -0.001, -0.001, 0.072, 0.129, 0.182, 0.159, 0.159, 0.182, 0.129, 0.066, 0.066, 0.129, 0.182, 0.159, 0.159, 0.182, 0.129, 0.072 ]

[ [ 0.016117, 0.011388, 0.02558 ], [ -0.016117, 0.011388, -0.02558 ], [ 0.016117, -0.011388, 0.02558 ], [ -0.016117, -0.011388, -0.02558 ], [ 0, -0.009404, 0 ], [ 0, 0.009404, 0 ], [ 0, -0.036064, 0 ], [ 0, 0.036064, 0 ], [ -0.014652, 0.00036, 0.031407 ], [ -0.022442, 0.016438, 0.011361 ], [ -0.001026, -0.00661, -0.032701 ], [ 0.040839, -0.02705, 0.012627 ], [ -0.040839, -0.02705, -0.012627 ], [ 0.001026, -0.00661, 0.032701 ], [ 0.022442, 0.016438, -0.011361 ], [ 0.014652, 0.00036, -0.031407 ], [ -0.014652, -0.00036, 0.031407 ], [ -0.022442, -0.016438, 0.011361 ], [ -0.001026, 0.00661, -0.032701 ], [ 0.040839, 0.02705, 0.012627 ], [ -0.040839, 0.02705, -0.012627 ], [ 0.001026, 0.00661, 0.032701 ], [ 0.022442, -0.016438, -0.011361 ], [ 0.014652, -0.00036, -0.031407 ] ]

2.00429

null

pbe

false

828ac0eec870619ebb0c075922f73654_13_Cs2Eu2Cr4O16

[ "Cu", "Lu", "Ru", "Zn" ]

4

ABCD

CuLuRuZn

Cu1 Lu1 Ru1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.17814, 3.17814 ], [ 3.17814, 0, 3.17814 ], [ 3.17814, 3.17814, 0 ] ]

oqmd-2586501

[ [ 4.76721, 4.76721, 4.76721 ], [ 3.17814, 3.17814, 3.17814 ], [ 1.58907, 1.58907, 1.58907 ], [ 0, 0, 0 ] ]

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

[ "Cu", "Lu", "Ru", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 8.56749, 0, 0 ], [ 0, 8.56749, 0 ], [ 0, 0, 8.56749 ] ]

-19.4068

[ 0, 0, 0, 0 ]

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

0.00042

null

pbe

false

ff3fd9205f699918d9111bdcbcffe3af_216_Lu1Zn1Cu1Ru1

[ "Ru", "Sm" ]

2

AB

RuSm

Ru1 Sm1

2

[ 1, 1, 1 ]

3

[ [ 3.476762, -0.002649, 0 ], [ -1.740635, 3.020176, 0 ], [ 0, 0, 4.189679 ] ]

oqmd-4150288

[ [ 1.7366899999999994, 1.0033399999999988, 3.1422600000000016 ], [ -0.0005600000000001698, 2.01419, 1.0474200000000018 ] ]

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

[ "Ru", "Sm" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 8.60991, 0.19795, 0 ], [ 0.19795, 7.89563, 0 ], [ 0, 0, 3.23039 ] ]

-13.4445

[ 0.014, -0.002 ]

[ [ -0.005013, -0.008327, 0 ], [ 0.005013, 0.008327, 0 ] ]

0.02602

null

pbe

false

afb77e49fa1d8a1f920f870d04dbff93_187_Sm1Ru1

[ "B", "Pd", "Tb" ]

9

A6B2C

BPd6Tb2

B1 Pd6 Tb2

3

[ 1, 1, 1 ]

3

[ [ 0, 4.211071049, 4.211071049 ], [ 4.211071049, 0, 4.211071049 ], [ 4.211071049, 4.211071049, 0 ] ]

oqmd-7783242

[ [ 4.21107, 4.21107, 4.21107 ], [ 4.211070000000001, 2.0568800000000005, 4.21107 ], [ 2.0568800000000005, 4.211070000000001, 4.21107 ], [ 4.21107, 4.21107, 6.36526 ], [ 4.21107, 4.21107, 2.05688 ], [ 4.21107, 6.36526, 4.21107 ], [ 6.36526, 4.21107, 4.21107 ], [ 2.10554, 2.10554, 2.10554 ], [ 6.31661, 6.31661, 6.31661 ] ]

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

[ "B", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]

[ [ 5.61659571, 0, 0 ], [ 0, 5.61659571, 0 ], [ 0, 0, 5.61659571 ] ]

-54.5304

[ 0.038, 0.063, 0.072, 0.038, 0.038, 0.063, 0.072, 0.026, 0.026 ]

[ [ 0, 0, 0 ], [ 0, -0.023622, 0 ], [ -0.023622, 0, 0 ], [ 0, 0, 0.023622 ], [ 0, 0, -0.023622 ], [ 0, 0.023622, 0 ], [ 0.023622, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.518272

null

pbe

true

8bcc94ddce4da8b8d88ecb11a4839a1f_225_Tb2B1Pd6

[ "Ag", "Cu", "Ge", "Hg", "S" ]

8

A4BCDE

AgCuGeHgS4

Ag1 Cu1 Ge1 Hg1 S4

5

[ 1, 1, 1 ]

3

[ [ -2.845141168, 2.845141168, 5.443125524 ], [ 2.845141168, -2.845141168, 5.443125524 ], [ 2.845141168, 2.845141168, -5.443125524 ] ]

oqmd-6656694

[ [ 1.0812679426560642e-16, 2.8451399999999993, 2.72156 ], [ 2.84514, -1.1391781065942491e-16, 2.72156 ], [ 9.89308127479633e-17, -9.89308127479633e-17, 5.44313 ], [ 0, 0, 0 ], [ 1.3776999999999997, -1.17186, 4.0555 ], [ 1.1718599999999997, 1.3777, 6.830750000000002 ], [ 1.67328, 1.46744, 1.387619999999999 ], [ 1.46744, 4.0169999999999995, -1.3876199999999996 ] ]

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

[ "Ag", "Cu", "Ge", "Hg", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.125, 0.125, 0.125, 0.125, 0.5 ]

[ [ 1.7742244, -1e-7, 0 ], [ -1e-7, 1.7742244, 0 ], [ 0, 0, 2.30606867 ] ]

-29.986

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.015444, 0.007798, 0.033337 ], [ -0.007798, -0.015444, -0.033337 ], [ 0.007798, 0.015444, -0.033337 ], [ 0.015444, -0.007798, 0.033337 ] ]

null

pbe

true

342326b40e0973ef176a95b5fca0b699_82_Cu1Ag1Hg1Ge1S4

[ "La", "Ni", "P", "Rh", "Sb" ]

10

ABCDE

LaNiPRhSb

La1 Ni1 P1 Rh1 Sb1

5

[ 1, 1, 1 ]

3

[ [ 4.293849971, 0, 0 ], [ 0, 4.293849971, 0 ], [ 0, 0, 10.227386161 ] ]

oqmd-6125626

[ [ 0, 2.14692, 2.18321 ], [ 2.14692, 0, 8.04418 ], [ 0, 0, 0 ], [ 2.14692, 2.14692, 0 ], [ 2.14692, 0, 1.13398 ], [ 0, 2.14692, 9.09341 ], [ 2.14692, 0, 3.50994 ], [ 0, 2.14692, 6.71745 ], [ 0, 0, 5.11369 ], [ 2.14692, 2.14692, 5.11369 ] ]

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

[ "La", "La", "Ni", "Ni", "P", "P", "Rh", "Rh", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.2, 0.2, 0.2 ]

[ [ 28.14853543, 0, 0 ], [ 0, 28.14853543, 0 ], [ 0, 0, 29.92252511 ] ]

-63.2231

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

[ [ 0, 0, -0.049978 ], [ 0, 0, 0.049978 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.038894 ], [ 0, 0, -0.038894 ], [ 0, 0, 0.018723 ], [ 0, 0, -0.018723 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.034247

null

pbe

false

3672017a716aeb2106a0f7f29623a8d1_129_La2Ni2Sb2P2Rh2

[ "Hg", "Pu", "Rb" ]

3

ABC

HgPuRb

Hg1 Pu1 Rb1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.007817845, 4.007817845 ], [ 4.007817845, 0, 4.007817845 ], [ 4.007817845, 4.007817845, 0 ] ]

oqmd-7034657

[ [ 0, 0, 0 ], [ 2.00391, 2.00391, 2.00391 ], [ 6.01173, 6.01173, 6.01173 ] ]

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

[ "Hg", "Pu", "Rb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 9.0518244, 0, 0 ], [ 0, 9.0518244, 0 ], [ 0, 0, 9.0518244 ] ]

-14.1461

[ 0.09, 5.929, 0.036 ]

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

6.8582

null

pbe

true

efffd049c993a1613e6a43bfce349a9d_216_Rb1Pu1Hg1

[ "Li", "Mo", "O", "Ti" ]

80

A12B3C3D2

Li3Mo2O12Ti3

Li3 Mo2 O12 Ti3

4

[ 1, 1, 1 ]

3

[ [ 5.745573, 5.745573, 5.745573 ], [ -5.745573, 5.745573, -5.745573 ], [ -5.745573, -5.745573, 5.745573 ] ]

oqmd-1923197

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "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", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.15, 0.1, 0.6, 0.15 ]

[ [ 35.89432, 0, 0 ], [ 0, 35.89432, 0 ], [ 0, 0, 35.89432 ] ]

-609.461

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.771, 0.777, 0.842, 0.751, 0.758, 0.81, 0.819, 0.837, -0.004, -0.004, -0.005, -0.003, -0.005, -0.003, -0.004, -0.005, -0.004, -0.006, -0.004, -0.006, -0.004, -0.007, -0.003, -0.006, -0.004, -0.004, -0.005, -0.003, -0.003, -0.003, -0.005, -0.005, -0.005, -0.005, -0.003, -0.003, -0.003, -0.005, -0.004, -0.004, -0.003, -0.006, -0.007, -0.004, -0.004, -0.006, -0.006, -0.004, -0.005, -0.004, -0.005, -0.003, -0.005, -0.003, -0.004, -0.004, 0.416, 0.435, 0.43, 0.432, 0.436, 0.427, 0.427, 0.436, 0.43, 0.432, 0.416, 0.435 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.021472, -0.051637, -0.011836 ], [ 0.011836, 0.051637, 0.021472 ], [ -0.051637, 0.011836, -0.021472 ], [ 0.021472, -0.011836, 0.051637 ], [ -0.021472, -0.051637, 0.011836 ], [ -0.011836, 0.051637, 0.021472 ], [ 0.011836, -0.021472, 0.051637 ], [ -0.051637, 0.021472, -0.011836 ], [ -0.011836, 0.021472, 0.051637 ], [ -0.051637, -0.021472, 0.011836 ], [ -0.051637, 0.011836, 0.021472 ], [ -0.021472, -0.011836, 0.051637 ], [ 0.021472, -0.011836, -0.051637 ], [ 0.051637, 0.011836, -0.021472 ], [ 0.051637, -0.021472, -0.011836 ], [ 0.011836, 0.021472, -0.051637 ], [ 0.051637, 0.021472, 0.011836 ], [ -0.011836, -0.021472, -0.051637 ], [ 0.011836, 0.051637, -0.021472 ], [ 0.021472, -0.051637, -0.011836 ], [ 0.051637, 0.011836, 0.021472 ], [ -0.021472, -0.011836, -0.051637 ], [ 0.021472, -0.051637, 0.011836 ], [ -0.011836, 0.051637, -0.021472 ], [ -0.021472, 0.051637, -0.011836 ], [ 0.011836, -0.051637, 0.021472 ], [ -0.051637, -0.011836, -0.021472 ], [ 0.021472, 0.011836, 0.051637 ], [ -0.021472, 0.051637, 0.011836 ], [ -0.011836, -0.051637, 0.021472 ], [ -0.051637, -0.021472, -0.011836 ], [ 0.011836, 0.021472, 0.051637 ], [ -0.051637, 0.021472, 0.011836 ], [ -0.011836, -0.021472, 0.051637 ], [ -0.051637, -0.011836, 0.021472 ], [ -0.021472, 0.011836, 0.051637 ], [ 0.051637, -0.011836, -0.021472 ], [ 0.021472, 0.011836, -0.051637 ], [ 0.051637, 0.021472, -0.011836 ], [ 0.011836, -0.021472, -0.051637 ], [ 0.051637, -0.021472, 0.011836 ], [ -0.011836, 0.021472, -0.051637 ], [ 0.021472, 0.051637, -0.011836 ], [ 0.011836, -0.051637, -0.021472 ], [ 0.051637, -0.011836, 0.021472 ], [ -0.021472, 0.011836, -0.051637 ], [ -0.011836, -0.051637, -0.021472 ], [ 0.021472, 0.051637, 0.011836 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

12.0011

null

pbe

false

fa896f666415845d90db81af6e873593_230_Li12Ti12Mo8O48

[ "Ba", "Cd", "In", "Pt" ]

10

A2BCD

BaCdIn2Pt

Ba1 Cd1 In2 Pt1

4

[ 1, 1, 1 ]

3

[ [ 4.837432435, 0, 0 ], [ 0, 4.837432435, 0 ], [ 0, 0, 11.642362598 ] ]

oqmd-6123509

[ [ 0, 2.41872, 3.0364299999999997 ], [ 2.41872, 0, 8.60593 ], [ 0, 0, 0 ], [ 2.41872, 2.41872, 0 ], [ 2.41872, 0, 1.76675 ], [ 0, 0, 5.82118 ], [ 2.41872, 2.41872, 5.82118 ], [ 0, 2.41872, 9.875609999999998 ], [ 2.41872, 0, 4.46561 ], [ 0, 2.41872, 7.17675 ] ]

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

[ "Ba", "Ba", "Cd", "Cd", "In", "In", "In", "In", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 3.6917987, 0, 0 ], [ 0, 3.6917987, 0 ], [ 0, 0, 4.92849806 ] ]

-34.0477

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

[ [ 0, 0, 0.004708 ], [ 0, 0, -0.004708 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.047964 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.047964 ], [ 0, 0, 0.002253 ], [ 0, 0, -0.002253 ] ]

0.063616

null

pbe

true

2324c11cd14f63a5f5d36b99575b2425_129_Ba2Cd2In4Pt2

[ "Mn", "Rb", "Sm", "Te" ]

12

A3BCD

MnRbSmTe3

Mn1 Rb1 Sm1 Te3

4

[ 1, 1, 1 ]

3

[ [ 8.205697, -2.256376, 0 ], [ 8.205697, 2.256376, 0 ], [ 0, 0, 11.904611 ] ]

oqmd-4596391

[ [ 7.642940000000002, 9.920263835585838e-17, 2.976160000000002 ], [ 8.768480000000004, 8.22410111828844e-17, 8.928469999999994 ], [ 12.290560000000005, -7.371134997339968e-17, 2.976160000000002 ], [ 4.120860000000001, 1.88786676790462e-17, 8.928469999999994 ], [ 0, 0, 0 ], [ 0, 0, 5.952300000000004 ], [ 6.134150000000002, -7.424325420304292e-19, 0.7478499999999999 ], [ 1.0829899999999997, -8.600664038572825e-18, 2.976160000000002 ], [ 6.134150000000002, -7.424325420304292e-19, 5.204459999999997 ], [ 10.277270000000003, -3.98585228442581e-17, 6.700149999999999 ], [ 15.328429999999994, -2.2723711843157706e-17, 8.928469999999994 ], [ 10.277270000000003, -3.98585228442581e-17, 11.156770000000002 ] ]

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

[ "Mn", "Mn", "Rb", "Rb", "Sm", "Sm", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 2.23883, 0, 0 ], [ 0, 2.10608, 0 ], [ 0, 0, 2.1556 ] ]

-60.2799

[ 4.125, 4.125, 0.003, 0.003, 0.065, 0.065, 0.044, 0.048, 0.044, 0.044, 0.048, 0.044 ]

[ [ 0.016673, 0, 0 ], [ -0.016673, 0, 0 ], [ -0.011439, 0, 0 ], [ 0.011439, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.001818, 0, 0.000867 ], [ -0.03614, 0, 0 ], [ -0.001818, 0, -0.000867 ], [ 0.001818, 0, 0.000867 ], [ 0.03614, 0, 0 ], [ 0.001818, 0, -0.000867 ] ]

9.99079

null

pbe

false

f61011c7fd09e0da51be881c0c0ec1f8_63_Rb2Sm2Mn2Te6

[ "O", "Pb", "S", "Zn" ]

8

ABCD

OPbSZn

O1 Pb1 S1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 1.840862753, 1.062822606, 12.386227455 ], [ -1.840862753, 1.062822606, 12.386227455 ], [ 0, -2.125645212, 12.386227455 ] ]

oqmd-7403587

[ [ -1.4054249894508844e-16, 8.888844727067691e-17, 11.36053 ], [ -1.4913652689602805e-17, 1.396951241574039e-16, 25.79815 ], [ -6.156082282561766e-17, 1.5525596572672876e-16, 7.64307 ], [ -1.4498953414795992e-16, 3.0932163135601425e-16, 29.51561 ], [ 5.9971132492689275e-19, 2.758169576167298e-17, 3.19107 ], [ -4.0143909760790684e-16, 2.3398848405564836e-16, 33.96761 ], [ 3.0709732885026377e-17, 9.81697636939282e-17, 13.39728 ], [ -1.861658845197176e-16, 3.664078333888148e-16, 23.7614 ] ]

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

[ "O", "O", "Pb", "Pb", "S", "S", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 13.14271026, 0, 0 ], [ 0, 13.14271026, 0 ], [ 0, 0, 80.85763693 ] ]

-32.9941

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

[ [ 0, 0, -0.051457 ], [ 0, 0, 0.051457 ], [ 0, 0, -0.026225 ], [ 0, 0, 0.026225 ], [ 0, 0, 0.054388 ], [ 0, 0, -0.054388 ], [ 0, 0, 0.098358 ], [ 0, 0, -0.098358 ] ]

null

pbe

true

64baa8b4fded3a3498a41c24c565794d_166_Zn2Pb2S2O2

[ "Ca", "Rh" ]

14

A4B3

Ca4Rh3

Ca4 Rh3

2

[ 1, 1, 1 ]

3

[ [ 4.587591934, -3.451272563, 0 ], [ 4.587591934, 3.451272563, 0 ], [ -2.361425317, 0, 10.808600283 ] ]

oqmd-7671734

[ [ 4.1583499999999995, -1.7777799999999997, 0.18094 ], [ 2.1939900000000003, 0.5140999999999999, 2.3102799999999997 ], [ 5.80048, 0.5140999999999998, 3.0940199999999995 ], [ 3.83612, -1.77778, 5.22336 ], [ 2.9776400000000005, 1.77778, 5.58524 ], [ 1.0132700000000003, -0.5140999999999999, 7.714589999999999 ], [ 4.619770000000002, -0.5140999999999998, 8.49832 ], [ 2.65541, 1.77778, 10.62766 ], [ 6.97399, -0.6048799999999996, 0.6772099999999999 ], [ 3.99724, 3.0772200000000005, 2.70215 ], [ 1.02049, -0.60488, 4.72709 ], [ 5.793270000000001, 0.6048799999999998, 6.081509999999999 ], [ 2.8165200000000006, -3.077220000000001, 8.106449999999999 ], [ -0.16022999999999973, 0.60488, 10.13139 ] ]

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

[ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.5714285714285714, 0.42857142857142855 ]

[ [ 7.48826145, 0, -0.0941986 ], [ 0, 8.76472122, 0 ], [ -0.0941986, 0, 7.48288854 ] ]

-64.5639

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

[ [ -0.002052, -0.00806, 0.00522 ], [ -0.007932, 0.008919, 0.006808 ], [ 0.007932, 0.008919, -0.006808 ], [ 0.002052, -0.00806, -0.00522 ], [ -0.002052, 0.00806, 0.00522 ], [ -0.007932, -0.008919, 0.006808 ], [ 0.007932, -0.008919, -0.006808 ], [ 0.002052, 0.00806, -0.00522 ], [ 0.000837, 0.020987, -0.004319 ], [ 0, -0.007033, 0 ], [ -0.000837, 0.020987, 0.004319 ], [ 0.000837, -0.020987, -0.004319 ], [ 0, 0.007033, 0 ], [ -0.000837, -0.020987, 0.004319 ] ]

0.010869

null

pbe

false

4e3674a26fde6638635ec842b7590639_15_Ca8Rh6

[ "Ac", "Cu", "O" ]

19

A11B4C4

Ac4Cu4O11

Ac4 Cu4 O11

3

[ 1, 1, 1 ]

3

[ [ 5.561076, -0.000421, 0 ], [ -0.000419, 5.564792, 0 ], [ 0, 0, 7.672689 ] ]

oqmd-2029973

[ [ 2.7806199999999985, 2.7814599999999987, 1.918170000000002 ], [ 0.0048499999999999975, 5.5640800000000015, 1.918170000000002 ], [ -4.216509823502632e-8, 0.0005600000031920967, 5.754520000000001 ], [ 2.782090000000002, 2.7828100000000004, 5.754520000000001 ], [ -0.00020949578348732623, 2.782339999961826, 0.04174000000000003 ], [ 2.780280000036176, -0.0002104804681711291, 0.05183999999999996 ], [ 2.780280000036176, -0.0002104804681711291, 3.784500000000003 ], [ -0.00020949578348732623, 2.782339999961826, 3.7946000000000017 ], [ 1.4362600000000008, 4.23094, 0.08785000000000019 ], [ 1.4463699999999993, 1.3417200000000011, 0.0887700000000001 ], [ 4.120610000000001, 1.333519999999999, 0.1444399999999999 ], [ 4.11071, 4.222470000000001, 0.1447599999999996 ], [ 0.041849999999999984, 2.7829800000000016, 1.918170000000002 ], [ 4.11071, 4.222470000000001, 3.6915800000000023 ], [ 4.120610000000001, 1.333519999999999, 3.691909999999997 ], [ 1.4463699999999993, 1.3417200000000011, 3.747570000000003 ], [ 1.4362600000000008, 4.23094, 3.748489999999999 ], [ 5.518449999999998, 2.7812599999999987, 5.754520000000001 ], [ 2.8318399999999997, 5.56376, 5.754520000000001 ] ]

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

[ "Ac", "Ac", "Ac", "Ac", "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.21052631578947367, 0.21052631578947367, 0.5789473684210527 ]

[ [ 52.28208, -0.21398, 0 ], [ -0.21398, 50.63319, 0 ], [ 0, 0, 42.14521 ] ]

-118.494

[ 0, 0, -0.004, -0.004, -0.028, 0.15, 0.15, -0.028, 0.021, 0.019, 0.022, 0.022, 0.006, 0.021, 0.024, 0.02, 0.02, -0.007, 0.244 ]

[ [ -0.007513, 0.001582, 0 ], [ -0.003202, 0.000059, 0 ], [ 0.000387, -0.000406, 0 ], [ 0.003582, 0.00024, 0 ], [ -0.010573, -0.000042, 0.00966 ], [ 0.010827, -0.001272, 0.017069 ], [ 0.010827, -0.001272, -0.017069 ], [ -0.010573, -0.000042, -0.00966 ], [ 0.023416, 0.013277, 0.005692 ], [ 0.005178, -0.019811, 0.003167 ], [ -0.026303, -0.013552, 0.014125 ], [ -0.009559, 0.020162, 0.012267 ], [ -0.002551, -0.00193, 0 ], [ -0.009559, 0.020162, -0.012267 ], [ -0.026303, -0.013552, -0.014125 ], [ 0.005178, -0.019811, -0.003167 ], [ 0.023416, 0.013277, -0.005692 ], [ -0.008695, 0.000765, 0 ], [ 0.032019, 0.002169, 0 ] ]

0.710785

null

pbe

false

ed551762d7a493ed338d05e23a0a46da_6_Ac4Cu4O11

[ "Nb", "Ni", "Pa" ]

3

ABC

NbNiPa

Nb1 Ni1 Pa1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.13342903, 3.13342903 ], [ 3.13342903, 0, 3.13342903 ], [ 3.13342903, 3.13342903, 0 ] ]

oqmd-6924761

[ [ 3.13343, 3.13343, 3.13343 ], [ 0, 0, 0 ], [ 1.56671, 1.56671, 1.56671 ] ]

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

[ "Nb", "Ni", "Pa" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 17.13026583, 0, 0 ], [ 0, 17.13026583, 0 ], [ 0, 0, 17.13026583 ] ]

-22.9712

[ 0.121, 0.036, 0.055 ]

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

0.217691

null

pbe

true

30931d2f7046d49c65e1443e064f7b5c_216_Pa1Nb1Ni1

[ "Ni", "Pt", "S" ]

16

A5B2C

NiPt2S5

Ni1 Pt2 S5

3

[ 1, 1, 1 ]

3

[ [ 1.775050687, -5.920288683, 0 ], [ 1.775050687, 5.920288683, 0 ], [ 0, 0, 15.291324143 ] ]

oqmd-8921726

[ [ 1.7750499999999998, -3.5569499999999996, 3.8228300000000006 ], [ 1.77505, 3.5569499999999996, 11.46849 ], [ 1.77505, 2.5886499999999995, 1.50838 ], [ 1.77505, 2.5886499999999995, 6.1372800000000005 ], [ 1.77505, -2.588649999999999, 9.15404 ], [ 1.77505, -2.588649999999999, 13.782940000000002 ], [ 1.7750500000000002, -1.8596, 0.79381 ], [ 1.77505, -4.83505, 2.08501 ], [ 1.77505, 3.70126, 3.8228300000000006 ], [ 1.77505, -4.83505, 5.56065 ], [ 1.7750500000000002, -1.8596, 6.851850000000001 ], [ 1.7750500000000002, 1.8596000000000004, 8.43947 ], [ 1.77505, 4.83505, 9.730670000000002 ], [ 1.77505, -3.70126, 11.46849 ], [ 1.77505, 4.83505, 13.206310000000002 ], [ 1.7750500000000002, 1.8596000000000004, 14.497510000000002 ] ]

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

[ "Ni", "Ni", "Pt", "Pt", "Pt", "Pt", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.625 ]

[ [ 10.95945975, 0, 0 ], [ 0, 6.55821986, 0 ], [ 0, 0, 6.96819986 ] ]

-79.9792

[ 0.278, 0.278, 0.019, 0.018, 0.018, 0.019, 0, 0.078, 0.012, 0.079, 0.002, 0.002, 0.079, 0.012, 0.078, 0 ]

[ [ 0, -0.008948, 0 ], [ 0, 0.008948, 0 ], [ 0, 0.040848, -0.037111 ], [ 0, 0.040848, 0.037111 ], [ 0, -0.040848, -0.037111 ], [ 0, -0.040848, 0.037111 ], [ 0, -0.02626, 0.010505 ], [ 0, -0.03728, 0.011219 ], [ 0, -0.026829, 0 ], [ 0, -0.03728, -0.011219 ], [ 0, -0.02626, -0.010505 ], [ 0, 0.02626, 0.010505 ], [ 0, 0.03728, 0.011219 ], [ 0, 0.026829, 0 ], [ 0, 0.03728, -0.011219 ], [ 0, 0.02626, -0.010505 ] ]

1.18718

null

pbe

true

671d517fb035c701a1b9753c5b3f143b_63_Ni2Pt4S10

[ "Ca", "Cu", "O", "S" ]

16

ABCD

CaCuOS

Ca1 Cu1 O1 S1

4

[ 1, 1, 1 ]

3

[ [ 6.593718, 0, 0 ], [ 0, 6.924151, 0 ], [ 0, 0, 5.812455 ] ]

oqmd-3418477

[ [ 0.5978399999999999, 1.074540000000001, 2.7414300000000016 ], [ 3.8947000000000016, 5.849610000000001, 2.7414300000000016 ], [ 2.699020000000001, 1.074540000000001, 5.647649999999998 ], [ 5.995880000000002, 5.849610000000001, 5.647649999999998 ], [ 6.195780000000004, 2.246950000000003, 0.05573000000000001 ], [ 2.8989100000000017, 4.6772100000000005, 0.05573000000000001 ], [ 3.6948100000000017, 2.246950000000003, 2.961949999999999 ], [ 0.39794, 4.6772100000000005, 2.961949999999999 ], [ 0.59455, 0.6646199999999998, 0.5133500000000002 ], [ 3.89142, 6.259529999999999, 0.5133500000000002 ], [ 2.7023000000000033, 0.6646199999999998, 3.4195699999999984 ], [ 5.999169999999999, 6.259529999999999, 3.4195699999999984 ], [ 4.3584499999999995, 3.1010399999999985, 1.0488499999999996 ], [ 1.0615999999999988, 3.8231100000000025, 1.0488499999999996 ], [ 5.532119999999997, 3.1010399999999985, 3.9550700000000014 ], [ 2.2352700000000034, 3.8231100000000025, 3.9550700000000014 ] ]

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

[ "Ca", "Ca", "Ca", "Ca", "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 30.51796, 0, 0 ], [ 0, 23.23498, 0 ], [ 0, 0, 32.00901 ] ]

-75.9882

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

[ [ 0.017523, 0.016303, -0.002579 ], [ 0.017523, -0.016303, -0.002579 ], [ -0.017523, 0.016303, -0.002579 ], [ -0.017523, -0.016303, -0.002579 ], [ -0.02634, 0.014528, 0.012526 ], [ -0.02634, -0.014528, 0.012526 ], [ 0.02634, 0.014528, 0.012526 ], [ 0.02634, -0.014528, 0.012526 ], [ 0.020242, 0.014234, 0.005178 ], [ 0.020242, -0.014234, 0.005178 ], [ -0.020242, 0.014234, 0.005178 ], [ -0.020242, -0.014234, 0.005178 ], [ -0.037146, 0.02348, -0.015124 ], [ -0.037146, -0.02348, -0.015124 ], [ 0.037146, 0.02348, -0.015124 ], [ 0.037146, -0.02348, -0.015124 ] ]

null

pbe

false

4f60e66dfca4d76e541798921c514752_29_Ca4Cu4S4O4

[ "F", "I", "Li", "Sn" ]

7

A2B2C2D

F2I2Li2Sn

F2 I2 Li2 Sn1

4

[ 1, 1, 1 ]

3

[ [ -3.021957562, 3.021957562, 5.380949733 ], [ 3.021957562, -3.021957562, 5.380949733 ], [ 3.021957562, 3.021957562, -5.380949733 ] ]

oqmd-5718760

[ [ 1.512531526156524e-18, -1.512531526156524e-18, 2.2550400000000006 ], [ -8.893799227037451e-17, 8.893799227037451e-17, 8.50686 ], [ 3.570860739113049e-17, 3.02196, 4.60314512909131e-17 ], [ 3.02196, 3.570860739113049e-17, 4.60314512909131e-17 ], [ 7.004951846475836e-18, -7.004951846475836e-18, 3.94603 ], [ 1.6591889871821832e-17, -1.6591889871821832e-17, 6.81587 ], [ 0, 0, 0 ] ]

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

[ "F", "F", "I", "I", "Li", "Li", "Sn" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.2857142857142857, 0.2857142857142857, 0.14285714285714285 ]

[ [ 21.85432661, 0, 0 ], [ 0, 21.85432661, 0 ], [ 0, 0, 21.18779835 ] ]

-25.3124

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

[ [ 0, 0, -0.067124 ], [ 0, 0, 0.067124 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00375 ], [ 0, 0, 0.00375 ], [ 0, 0, 0 ] ]

null

pbe

false

45da4d359fe7866b8d5f32d4ab75aa9c_139_Li2Sn1I2F2

[ "Ge", "Hg", "Se", "Tl" ]

9

A4B3CD

GeHg3Se4Tl

Ge1 Hg3 Se4 Tl1

4

[ 1, 1, 1 ]

3

[ [ 6.750249545, 0, 0 ], [ 0, 6.750249545, 0 ], [ 0, 0, 6.750249545 ] ]

oqmd-6588648

[ [ 3.37512, 3.37512, 3.37512 ], [ 3.37512, 3.37512, 0 ], [ 3.37512, 0, 3.37512 ], [ 0, 3.37512, 3.37512 ], [ 1.83183, 1.83183, 1.83183 ], [ 4.918410000000001, 4.918410000000001, 1.83183 ], [ 4.918410000000001, 1.83183, 4.918410000000001 ], [ 1.83183, 4.918410000000001, 4.918410000000001 ], [ 0, 0, 0 ] ]

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

[ "Ge", "Hg", "Hg", "Hg", "Se", "Se", "Se", "Se", "Tl" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.3333333333333333, 0.4444444444444444, 0.1111111111111111 ]

[ [ 2.25209172, 0, 0 ], [ 0, 2.25209172, 0 ], [ 0, 0, 2.25209172 ] ]

-22.6064

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.027851, 0.027851, 0.027851 ], [ -0.027851, -0.027851, 0.027851 ], [ -0.027851, 0.027851, -0.027851 ], [ 0.027851, -0.027851, -0.027851 ], [ 0, 0, 0 ] ]

null

pbe

true

ef03ec2182997d370024e0dd0819cacd_215_Tl1Hg3Ge1Se4

[ "Hf", "P", "Pt", "Zr" ]

11

A4B4C2D

HfP4Pt4Zr2

Hf1 P4 Pt4 Zr2

4

[ 1, 1, 1 ]

3

[ [ -3.019342426, 3.019342426, 5.936520232 ], [ 3.019342426, -3.019342426, 5.936520232 ], [ 3.019342426, 3.019342426, -5.936520232 ] ]

oqmd-9985589

[ [ 0, 0, 0 ], [ -5.3318597491009256e-17, 5.3318597491009256e-17, 3.04483 ], [ 3.565141961401158e-17, -3.565141961401158e-17, 8.82821 ], [ 1.0008688407571442e-16, 3.0193399999999997, -1.2134083265369876e-17 ], [ 3.0193399999999997, 1.0008688407571442e-16, -1.2134083265369876e-17 ], [ -1.5083599999999997, 1.5083599999999997, 7.40422 ], [ 1.5083599999999997, -1.5083599999999997, 7.40422 ], [ 1.50836, 1.50836, 4.46882 ], [ 1.5109799999999998, 1.5109799999999998, -1.4677 ], [ 1.0008688407571442e-16, 3.0193399999999997, 2.96826 ], [ 3.0193399999999997, 1.0008688407571442e-16, 2.96826 ] ]

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

[ "Hf", "P", "P", "P", "P", "Pt", "Pt", "Pt", "Pt", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.09090909090909093, 0.3636363636363637, 0.3636363636363637, 0.18181818181818185 ]

[ [ 3.36008385, 0, 0 ], [ 0, 3.36008385, 0 ], [ 0, 0, 2.8917309 ] ]

-81.3811

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

[ [ 0, 0, 0 ], [ 0, 0, -0.005977 ], [ 0, 0, 0.005977 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.010269, 0.010269, 0.0003 ], [ 0.010269, -0.010269, 0.0003 ], [ 0.010269, 0.010269, -0.0003 ], [ -0.010269, -0.010269, -0.0003 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.00288

null

pbe

true

78e81b62fae449b0d6e43317e08a00cb_121_Hf1Zr2P4Pt4

[ "Lu", "N", "O", "Pu" ]

8

ABCD

LuNOPu

Lu1 N1 O1 Pu1

4

[ 1, 1, 1 ]

3

[ [ 4.37460225, 0, 0 ], [ 0, 4.37460225, 0 ], [ 0, 0, 8.21226479 ] ]

oqmd-7067296

[ [ 0, 0, 4.10613 ], [ 2.1873, 2.1873, 4.10613 ], [ 0, 2.1873, 3.50497 ], [ 2.1873, 0, 4.70729 ], [ 0, 0, 0 ], [ 2.1873, 2.1873, 0 ], [ 0, 2.1873, 0.98548 ], [ 2.1873, 0, 7.22678 ] ]

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

[ "Lu", "Lu", "N", "N", "O", "O", "Pu", "Pu" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 12.81808196, 0, 0 ], [ 0, 12.81808196, 0 ], [ 0, 0, -6.78199777 ] ]

-76.7814

[ 0.062, 0.063, -0.02, -0.02, -0.069, -0.069, 5.102, 5.102 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.157809 ], [ 0, 0, 0.157809 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.198315 ], [ 0, 0, -0.198315 ] ]

10.4416

null

pbe

false

f6a1e5638f726bf98a4d64e7a7affaee_129_Lu2Pu2N2O2

[ "Bi", "Mg", "Pm" ]

3

ABC

BiMgPm

Bi1 Mg1 Pm1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.71799373, 3.71799373 ], [ 3.71799373, 0, 3.71799373 ], [ 3.71799373, 3.71799373, 0 ] ]

oqmd-7324499

[ [ 3.71799, 3.71799, 3.71799 ], [ 0, 0, 0 ], [ 1.859, 1.859, 1.859 ] ]

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

[ "Bi", "Mg", "Pm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.46275219, 0, 0 ], [ 0, 4.46275219, 0 ], [ 0, 0, 4.46275219 ] ]

-10.7771

[ 0, 0, 0.001 ]

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

0.001795

null

pbe

true

0ff7895c714fce742466a31f126d452c_216_Pm1Mg1Bi1

[ "As", "Rh", "Sb" ]

4

A2BC

As2RhSb

As2 Rh1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.344620554, 3.344620554 ], [ 3.344620554, 0, 3.344620554 ], [ 3.344620554, 3.344620554, 0 ] ]

oqmd-7231728

[ [ 1.67231, 1.67231, 1.67231 ], [ 3.34462, 3.34462, 3.34462 ], [ 0, 0, 0 ], [ 5.01693, 5.01693, 5.01693 ] ]

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

[ "As", "As", "Rh", "Sb" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 7.29712939, 0, 0 ], [ 0, 7.29712939, 0 ], [ 0, 0, 7.29712939 ] ]

-19.7344

[ 0, 0, 0, 0 ]

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

-0.002396

null

pbe

false

aff1b20ece8e15be235806e790e4c3a9_216_Sb1As2Rh1

[ "As", "Cu", "V", "Zn" ]

4

ABCD

AsCuVZn

As1 Cu1 V1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.083589, 3.083589 ], [ 3.083589, 0, 3.083589 ], [ 3.083589, 3.083589, 0 ] ]

oqmd-2111739

[ [ 0, 0, 0 ], [ 4.625380000000002, 4.625380000000002, 4.625380000000002 ], [ 1.541799999999998, 1.541799999999998, 1.541799999999998 ], [ 3.08359, 3.08359, 3.08359 ] ]

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

[ "As", "Cu", "V", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.65638, 0, 0 ], [ 0, 11.65638, 0 ], [ 0, 0, 11.65638 ] ]

-17.8999

[ -0.008, 0.049, 2.473, 0.037 ]

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

2.77383

null

pbe

false

e9a2854722f6542c8194ffcab3c7cfd7_216_V1Zn1Cu1As1

[ "As", "Nb", "O", "Sb" ]

8

ABCD

AsNbOSb

As1 Nb1 O1 Sb1

4

[ 1, 1, 1 ]

3

[ [ 3.454265887, 0, 0 ], [ 0, 6.523207687, 0 ], [ 0, 0, 7.735039733 ] ]

oqmd-5610126

[ [ 0, 2.078040000000001, 3.300060000000004 ], [ 0, 4.44516, 7.167579999999998 ], [ 1.7271299999999985, 6.308200000000002, 0.03131000000000002 ], [ 1.7271299999999985, 0.215, 3.8988299999999967 ], [ 1.7271299999999985, 6.186040000000001, 1.9650799999999973 ], [ 1.7271299999999985, 0.3371600000000001, 5.832599999999999 ], [ 0, 2.047410000000003, 0.5357799999999999 ], [ 0, 4.475789999999997, 4.4033000000000015 ] ]

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

[ "As", "As", "Nb", "Nb", "O", "O", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.56977711, 0, 0 ], [ 0, 12.1828885, 0 ], [ 0, 0, 14.23853721 ] ]

-53.9748

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

[ [ 0, -0.023795, 0.017722 ], [ 0, 0.023795, 0.017722 ], [ 0, 0.020296, -0.011647 ], [ 0, -0.020296, -0.011647 ], [ 0, 0.018672, -0.012756 ], [ 0, -0.018672, -0.012756 ], [ 0, 0.028842, 0.006681 ], [ 0, -0.028842, 0.006681 ] ]

-0.004715

null

pbe

true

112eb136ec6e131e2a921273683d447a_26_Nb2Sb2As2O2

[ "Bi", "Cl", "Cs", "Na" ]

10

A6B2CD

BiCl6Cs2Na

Bi1 Cl6 Cs2 Na1

4

[ 1, 1, 1 ]

3

[ [ -3.820738746, 3.820738746, 5.571914056 ], [ 3.820738746, -3.820738746, 5.571914056 ], [ 3.820738746, 3.820738746, -5.571914056 ] ]

oqmd-6797135

[ [ 0, 0, 0 ], [ 3.4728409883596044e-18, -3.4728409883596044e-18, 2.7321700000000004 ], [ 1.711112172530241e-16, -1.711112172530241e-16, 8.411660000000001 ], [ 2.28893, -1.5714199999999996, 5.571910000000002 ], [ 2.24932, 1.5318099999999997, 4.693785833017986e-16 ], [ 1.5714199999999996, 2.28893, 5.571910000000003 ], [ 1.5318100000000006, 5.39216, 2.0051279031130023e-16 ], [ 6.04958994235849e-16, 3.820739999999999, 2.78596 ], [ 3.82074, -5.052640303893075e-16, 2.785960000000002 ], [ -6.0080903918130336e-18, 6.0080903918130336e-18, 5.571910000000001 ] ]

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

[ "Bi", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cs", "Cs", "Na" ]

2024-11-01 00:00:00

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ 6.49585947, 7e-8, 0 ], [ 7e-8, 6.49585947, 0 ], [ 0, 0, 6.54020228 ] ]

-34.2934

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

[ [ 0, 0, 0 ], [ 0, 0, -0.001794 ], [ 0, 0, 0.001794 ], [ -0.021441, -0.016348, 0 ], [ -0.016348, 0.021441, 0 ], [ 0.016348, -0.021441, 0 ], [ 0.021441, 0.016348, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

0cbec0b2fd5f96a0b6bd020ac572d05b_87_Cs2Na1Bi1Cl6

[ "Cs", "Mn", "Tb", "Te" ]

12

A3BCD

CsMnTbTe3

Cs1 Mn1 Tb1 Te3

4

[ 1, 1, 1 ]

3

[ [ 8.567119, -2.245286, 0 ], [ 8.567119, 2.245286, 0 ], [ 0, 0, 11.766172 ] ]

oqmd-4604127

[ [ 4.357629999999999, -0.000009999999999568344, 2.941539999999998 ], [ 12.776609999999998, -0.000009999999999476058, 8.824630000000003 ], [ 9.178079999999998, -0.00001000000000185476, 2.941539999999998 ], [ 7.956159999999999, -0.0000100000000017646, 8.824630000000003 ], [ 0, 0, 0 ], [ 0, 0, 5.883089999999995 ], [ 10.626359999999998, -0.000010000000001817517, 0.6769399999999998 ], [ 16.10693, -0.000010000000001969422, 2.941539999999998 ], [ 10.626359999999998, -0.000010000000001817517, 5.206150000000002 ], [ 6.507880000000006, -0.000009999999999558354, 6.560020000000001 ], [ 1.0273100000000002, -0.000010000000000021785, 8.824630000000003 ], [ 6.507880000000006, -0.000009999999999558354, 11.089239999999997 ] ]

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

[ "Cs", "Cs", "Mn", "Mn", "Tb", "Tb", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 1.9281, 0, 0 ], [ 0, 1.39749, 0 ], [ 0, 0, 2.33296 ] ]

-60.0848

[ 0.004, 0.004, 4.125, 4.125, 0.079, 0.08, 0.043, 0.05, 0.043, 0.043, 0.05, 0.043 ]

[ [ 0.003277, 0, 0 ], [ -0.003277, 0, 0 ], [ -0.007166, 0, 0 ], [ 0.007166, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.017286, 0, -0.006573 ], [ 0.010255, 0, 0 ], [ -0.017286, 0, 0.006573 ], [ 0.017286, 0, -0.006573 ], [ -0.010255, 0, 0 ], [ 0.017286, 0, 0.006573 ] ]

9.99583

null

pbe

false

859017aa310c08bfcafa52f66118ff50_63_Cs2Tb2Mn2Te6

[ "Cs", "Cu", "Mo", "Te" ]

9

A4B3CD

CsCu3MoTe4

Cs1 Cu3 Mo1 Te4

4

[ 1, 1, 1 ]

3

[ [ 6.741076342, 0, 0 ], [ 0, 6.741076342, 0 ], [ 0, 0, 6.741076342 ] ]

oqmd-6588234

[ [ 0, 0, 0 ], [ 3.3705399999999996, 3.3705399999999996, 0 ], [ 3.3705399999999996, 0, 3.3705399999999996 ], [ 0, 3.3705399999999996, 3.3705399999999996 ], [ 3.3705399999999996, 3.3705399999999996, 3.3705399999999996 ], [ 1.89064, 1.89064, 1.89064 ], [ 4.85044, 4.85044, 1.89064 ], [ 4.85044, 1.89064, 4.85044 ], [ 1.89064, 4.85044, 4.85044 ] ]

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

[ "Cs", "Cu", "Cu", "Cu", "Mo", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.3333333333333333, 0.1111111111111111, 0.4444444444444444 ]

[ [ 5.30822331, 0, 0 ], [ 0, 5.30822331, 0 ], [ 0, 0, 5.30822331 ] ]

-35.1684

[ -0.004, 0.07, 0.043, 0.013, 1.5, 0.011, 0.007, 0.005, 0.006 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.009751, 0.009751, 0.009751 ], [ -0.009751, -0.009751, 0.009751 ], [ -0.009751, 0.009751, -0.009751 ], [ 0.009751, -0.009751, -0.009751 ] ]

2.00033

null

pbe

true

2349b37569e84fd4052cfe11810393d9_215_Cs1Cu3Te4Mo1

[ "Dy", "In", "Pt", "Y" ]

8

A4B2CD

DyIn4Pt2Y

Dy1 In4 Pt2 Y1

4

[ 1, 1, 1 ]

3

[ [ 7.708609938, 0, 0 ], [ 0, 2.200945022, 5.230517174 ], [ 0, -2.200945022, 5.230517174 ] ]

oqmd-9822513

[ [ 0, -3.2113843403510835e-17, 4.47099 ], [ 1.54121, -8.09114837663836e-18, 1.43514 ], [ 6.167400000000001, -8.09114837663836e-18, 1.43514 ], [ 2.3125000000000004, -3.709072188548125e-17, 9.02587 ], [ 5.39611, -3.709072188548125e-17, 9.02587 ], [ 3.8543, 3.4558865313315055e-17, 2.96759 ], [ 0, -7.618186500076375e-17, 7.49409 ], [ 3.8543, -5.5309762922870514e-17, 5.98944 ] ]

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

[ "Dy", "In", "In", "In", "In", "Pt", "Pt", "Y" ]

2024-11-01 00:00:00

[ 0.125, 0.5, 0.25, 0.125 ]

[ [ 7.80389926, 0, 0 ], [ 0, 15.08177993, 0 ], [ 0, 0, 19.21244477 ] ]

-40.0731

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

[ [ 0, 0, -0.015068 ], [ 0.040866, 0, -0.001122 ], [ -0.040866, 0, -0.001122 ], [ -0.039172, 0, 0.003114 ], [ 0.039172, 0, 0.003114 ], [ 0, 0, 0.026964 ], [ 0, 0, -0.027358 ], [ 0, 0, 0.011476 ] ]

-0.011485

null

pbe

true

a65c677ecb5272e40bc2902836f3b37f_38_Dy1Y1In4Pt2

[ "Hg", "N", "O", "Yb" ]

8

ABCD

HgNOYb

Hg1 N1 O1 Yb1

4

[ 1, 1, 1 ]

3

[ [ 3.966008, 0, 0 ], [ 0.000002, 5.633294, 0 ], [ 0, 0, 6.144099 ] ]

oqmd-3964041

[ [ 0.000001363017800952692, 3.8391399999999978, 2.935840000000002 ], [ 6.36980778919048e-7, 1.79415, 6.007880000000002 ], [ 0.0000013570426113034398, 3.82231, 0.8270899999999993 ], [ 6.42952418247654e-7, 1.81097, 3.899129999999999 ], [ 1.983010000000001, 0.9592000000000016, 0.8459000000000014 ], [ 1.9830100000000004, 4.674079999999999, 3.917940000000001 ], [ 1.9829999999999983, 1.072929999999999, 3.0467700000000004 ], [ 1.983000000000002, 4.5603500000000015, 6.11882 ] ]

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

[ "Hg", "Hg", "N", "N", "O", "O", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 26.92933, 0.00001, 0 ], [ 0.00001, 14.69488, 0 ], [ 0, 0, 21.80933 ] ]

-34.046

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

[ [ 0, 0.021599, -0.027759 ], [ 0, -0.021599, -0.027759 ], [ 0, 0.006779, 0.02284 ], [ 0, -0.006779, 0.02284 ], [ 0, 0.011445, 0.008316 ], [ 0, -0.011445, 0.008316 ], [ 0, -0.000191, -0.003396 ], [ 0, 0.000191, -0.003396 ] ]

null

pbe

false

d71096d720501f8dbf17f9aee422ae3c_26_Yb2Hg2N2O2

[ "O", "P", "Ti", "Tm" ]

8

ABCD

OPTiTm

O1 P1 Ti1 Tm1

4

[ 1, 1, 1 ]

3

[ [ 3.929902209, 0, 0 ], [ 0, 3.929902209, 0 ], [ 0, 0, 8.336865846 ] ]

oqmd-7103306

[ [ 0, 0, 0 ], [ 1.96495, 1.96495, 0 ], [ 1.96495, 0, 2.69971 ], [ 0, 1.96495, 5.63716 ], [ 0, 0, 4.16843 ], [ 1.96495, 1.96495, 4.16843 ], [ 0, 1.96495, 1.03701 ], [ 1.96495, 0, 7.29986 ] ]

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

[ "O", "O", "P", "P", "Ti", "Ti", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.30171502, 0, 0 ], [ 0, 15.30171502, 0 ], [ 0, 0, 11.72171035 ] ]

-62.1434

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.06943 ], [ 0, 0, 0.06943 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.087732 ], [ 0, 0, -0.087732 ] ]

0.00875

null

pbe

false

035de5d14ffa991e5609f2b594eb7015_129_Tm2Ti2P2O2

[ "Au", "In", "Nb", "Se", "Te" ]

12

A2BCDE

AuInNbSe2Te

Au1 In1 Nb1 Se2 Te1

5

[ 1, 1, 1 ]

3

[ [ 1.811762818, -7.932353845, 0 ], [ 1.811762818, 7.932353845, 0 ], [ 0, 0, 10.481909263 ] ]

oqmd-7445219

[ [ 1.81176, 7.144969999999999, 2.62048 ], [ 1.8117599999999996, -7.14497, 7.86143 ], [ 1.81176, -3.5428299999999995, 2.62048 ], [ 1.81176, 3.5428300000000004, 7.86143 ], [ 1.81176, -1.5225842382638002e-16, 0 ], [ 1.81176, -1.5225842382638002e-16, 5.24095 ], [ 1.81176, 6.001559999999999, 0.34309 ], [ 1.81176, 6.001559999999999, 4.89787 ], [ 1.8117599999999996, -6.001559999999999, 5.58404 ], [ 1.8117599999999996, -6.001559999999999, 10.13882 ], [ 1.81176, 1.39847, 2.62048 ], [ 1.81176, -1.39847, 7.86143 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Au", "Au", "In", "In", "Nb", "Nb", "Se", "Se", "Se", "Se", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 5.17238314, 0, 0 ], [ 0, 8.48459906, 0 ], [ 0, 0, 6.92614243 ] ]

-55.7836

[ 0, 0, 0, 0, 0.003, 0.005, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.015654, 0 ], [ 0, -0.015654, 0 ], [ 0, 0.009551, 0 ], [ 0, -0.009551, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.01264, 0.006655 ], [ 0, 0.01264, -0.006655 ], [ 0, -0.01264, 0.006655 ], [ 0, -0.01264, -0.006655 ], [ 0, 0.022833, 0 ], [ 0, -0.022833, 0 ] ]

0.011581

null

pbe

true

403cfca1ec371b290fada7b60c03cda4_63_Nb2In2Te2Au2Se4

[ "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-5962198

[ [ 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

[ "Fe", "Pd", "Pu" ]

3

ABC

FePdPu

Fe1 Pd1 Pu1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.975443568, 2.975443568 ], [ 2.975443568, 0, 2.975443568 ], [ 2.975443568, 2.975443568, 0 ] ]

oqmd-7040246

[ [ 0, 0, 0 ], [ 4.46317, 4.46317, 4.46317 ], [ 1.4877200000000002, 1.4877200000000002, 1.4877200000000002 ] ]

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

[ "Fe", "Pd", "Pu" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 14.61999323, 0, 0 ], [ 0, 14.61999323, 0 ], [ 0, 0, 14.61999323 ] ]

-25.582

[ 0.044, 0.005, -0.014 ]

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

0.045612

null

pbe

true

421724235b2400da6338aa83b326bc26_216_Pu1Fe1Pd1

[ "Ge", "Pr", "Sc" ]

4

A2BC

Ge2PrSc

Ge2 Pr1 Sc1

3

[ 1, 1, 1 ]

3

[ [ 3.212983216, 0, 0 ], [ 0, 2.912936407, 5.629512573 ], [ 0, -2.912936407, 5.629512573 ] ]

oqmd-6419303

[ [ 0, 6.976870958162938e-17, 4.33341 ], [ 0, 1.2645127533065113e-17, 6.7732 ], [ 0, 2.3034636419790528e-17, 9.68862 ], [ 0, 1.277948102201395e-18, 1.72282 ] ]

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

[ "Ge", "Ge", "Pr", "Sc" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 7.52535911, 0, 0 ], [ 0, 8.45976232, 0 ], [ 0, 0, 10.57504385 ] ]

-20.0126

[ 0.001, -0.001, -0.013, 0.085 ]

[ [ 0, 0, 0.004322 ], [ 0, 0, -0.009525 ], [ 0, 0, -0.018827 ], [ 0, 0, 0.024031 ] ]

0.094454

null

pbe

true

5976d0ded1e62a314603ffe7486dea87_38_Pr1Sc1Ge2

[ "Lu", "Ru", "Sb" ]

4

A2BC

LuRuSb2

Lu1 Ru1 Sb2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.515803925, 3.515803925 ], [ 3.515803925, 0, 3.515803925 ], [ 3.515803925, 3.515803925, 0 ] ]

oqmd-5694553

[ [ 3.5158000000000027, 3.5158000000000027, 3.5158000000000027 ], [ 5.273710000000001, 5.273710000000001, 5.273710000000001 ], [ 0, 0, 0 ], [ 1.7578999999999978, 1.7578999999999978, 1.7578999999999978 ] ]

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

[ "Lu", "Ru", "Sb", "Sb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 6.98584986, 0, 0 ], [ 0, 6.98584986, 0 ], [ 0, 0, 6.98584986 ] ]

-22.0089

[ -0.012, 0.432, 0.016, 0.047 ]

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

0.523354

null

pbe

false

9caa4dbcffba60a252c2024e14fec69d_216_Lu1Sb2Ru1

[ "Mo", "O", "Tb" ]

22

A7B2C2

Mo2O7Tb2

Mo2 O7 Tb2

3

[ 1, 1, 1 ]

3

[ [ 5.141505, 5.141505, 0 ], [ -5.141505, 0, 5.141505 ], [ 5.141505, -5.141505, 0 ] ]

oqmd-1968078

[ [ 0, 0, 0 ], [ 2.570749999999997, 2.570749999999997, 0 ], [ -1.5713742424152532e-16, 2.570749999999997, 2.570749999999997 ], [ 2.570749999999997, -1.5713742424152532e-16, 2.570749999999997 ], [ -1.2853800000000009, 1.6692100000000016, 3.8561300000000016 ], [ 3.856129999999996, 3.856129999999998, 0.901540000000002 ], [ 0.9015399999999962, 3.856129999999998, 3.8561300000000016 ], [ 3.472289999999999, 1.285379999999999, 1.2853799999999993 ], [ 1.285379999999999, 1.285379999999999, 3.472289999999999 ], [ 1.2853799999999995, -0.9015400000000025, 1.2853799999999993 ], [ -1.2853799999999993, -1.2853799999999993, 3.8561300000000016 ], [ 6.42688, 1.2853800000000002, 1.2853799999999993 ], [ 3.8561300000000016, -1.2853799999999995, 1.6692100000000003 ], [ 1.6692100000000003, -1.2853799999999995, 3.8561300000000016 ], [ 3.856129999999997, 0.9015399999999972, 3.8561300000000016 ], [ 4.239959999999998, -3.856130000000002, 1.2853799999999993 ], [ 6.426879999999999, -1.6692100000000007, 1.2853799999999993 ], [ 1.2853799999999995, -3.856130000000002, 4.239959999999997 ], [ -2.570749999999997, 0, 2.570749999999997 ], [ 2.570749999999997, -2.570749999999997, 0 ], [ 5.141499999999994, -1.5713742424152532e-16, 0 ], [ 1.5713742424152532e-16, -2.570749999999997, 2.570749999999997 ] ]

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

[ "Mo", "Mo", "Mo", "Mo", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Tb", "Tb", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.6363636363636364, 0.18181818181818185 ]

[ [ 9.65031, 0, 0 ], [ 0, 9.65031, 0 ], [ 0, 0, 9.65031 ] ]

-188.005

[ 1.744, 1.733, 1.72, 1.718, 0.025, 0.037, 0.024, 0.026, 0.013, 0.025, 0.001, 0.001, 0.013, 0.026, 0.025, 0.024, 0.025, 0.037, 0.036, 0.034, 0.034, 0.036 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.034732, 0 ], [ 0, 0, 0.034732 ], [ 0.034732, 0, 0 ], [ 0.034732, 0, 0 ], [ 0, 0, 0.034732 ], [ 0, -0.034732, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.034732 ], [ -0.034732, 0, 0 ], [ 0, 0.034732, 0 ], [ -0.034732, 0, 0 ], [ 0, 0.034732, 0 ], [ 0, 0, -0.034732 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

7.99864

null

pbe

false

b56778d3ebc2e5105de5a4cfee4f8e6e_227_Tb4Mo4O14

[ "Ag", "Hg", "Rh", "Sm" ]

9

A3B3C2D

Ag2Hg3RhSm3

Ag2 Hg3 Rh1 Sm3

4

[ 1, 1, 1 ]

3

[ [ 7.88705694, 0, 0 ], [ -3.94352847, 6.830391671, 0 ], [ 0, 0, 3.917757658 ] ]

oqmd-6094826

[ [ 3.943530000000001, 2.2768, 0 ], [ 1.5196677634398555e-16, 4.55359, 0 ], [ 5.770230000000001, 0, 0 ], [ 1.0584100000000003, 1.83323, 0 ], [ -2.8851174447430745, 4.997170000000001, 0 ], [ 0, 0, 1.9588799999999995 ], [ 2.9591200000000004, 0, 1.9588799999999995 ], [ -1.4795582143732824, 2.56267, 1.9588799999999995 ], [ 2.46397, 4.267720000000001, 1.9588799999999995 ] ]

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

[ "Ag", "Ag", "Hg", "Hg", "Hg", "Rh", "Sm", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.3333333333333333 ]

[ [ 7.26980377, 0, 0 ], [ 0, 7.26980377, 0 ], [ 0, 0, 4.36710424 ] ]

-31.6541

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.030645, 0, 0 ], [ 0.015323, 0.02654, 0 ], [ 0.015323, -0.02654, 0 ], [ 0, 0, 0 ], [ -0.037167, 0, 0 ], [ 0.018584, -0.032188, 0 ], [ 0.018584, 0.032188, 0 ] ]

0.017719

null

pbe

false

f3e8048c3a672e541565fe0325d5ccd9_189_Sm3Ag2Hg3Rh1

[ "B", "Ba", "Ca", "Pt" ]

12

A8B2CD

B2BaCaPt8

B2 Ba1 Ca1 Pt8

4

[ 1, 1, 1 ]

3

[ [ 5.598164388, 0, 0 ], [ -2.799082194, 4.848152575, 0 ], [ 0, 0, 7.615319401 ] ]

oqmd-6191591

[ [ 2.79908, 1.6160500000000002, 0 ], [ -7.335971216514887e-17, 3.2321000000000004, 0 ], [ 0, 0, 0 ], [ 0, 0, 3.80766 ], [ 2.79908, 0, 1.52582 ], [ -1.399543240412874, 2.42408, 1.52582 ], [ 1.39954, 2.42408, 1.52582 ], [ 2.79908, 1.6160500000000002, 3.80766 ], [ -7.335971216514887e-17, 3.2321000000000004, 3.80766 ], [ 2.79908, 0, 6.0895 ], [ -1.399543240412874, 2.42408, 6.0895 ], [ 1.39954, 2.42408, 6.0895 ] ]

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

[ "B", "B", "Ba", "Ca", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.08333333333333333, 0.08333333333333333, 0.6666666666666666 ]

[ [ 6.0847314, 0, 0 ], [ 0, 6.0847314, 0 ], [ 0, 0, 5.95279069 ] ]

-72.342

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.009421 ], [ 0, 0, -0.009421 ], [ 0, 0, -0.009421 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.009421 ], [ 0, 0, 0.009421 ], [ 0, 0, 0.009421 ] ]

-0.015208

null

pbe

false

574258092e06ac56433af743028343d1_191_Ba1Ca1B2Pt8

[ "Ge", "Ni", "Pr", "Sr" ]

8

A4B2CD

Ge4Ni2PrSr

Ge4 Ni2 Pr1 Sr1

4

[ 1, 1, 1 ]

3

[ [ 4.221265479, 0, 0 ], [ 0, 2.16223998, 8.551315177 ], [ 0, -2.16223998, 8.551315177 ] ]

oqmd-6647665

[ [ 2.11063, 1.752447725893014e-18, 4.27248 ], [ 0, -3.029279240453268e-17, 7.82745 ], [ 2.11063, -6.337934846159332e-17, 9.31198 ], [ 0, -1.021244873168724e-16, 12.798980000000002 ], [ 0, 5.441155963327281e-17, 5.42081 ], [ 2.11063, -6.969340260103635e-17, 11.6346 ], [ 0, -5.919400755304478e-18, 1.8699399999999995 ], [ 2.11063, -7.987557108424192e-17, 15.274290000000002 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "Ni", "Ni", "Pr", "Sr" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 6.67529399, 0, 0 ], [ 0, 4.27818804, 0 ], [ 0, 0, 4.85570001 ] ]

-41.1567

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

[ [ 0, 0, -0.058241 ], [ 0, 0, 0.006983 ], [ 0, 0, -0.077307 ], [ 0, 0, 0.012991 ], [ 0, 0, -0.001836 ], [ 0, 0, 0.047291 ], [ 0, 0, 0.049538 ], [ 0, 0, 0.020581 ] ]

0.00602

null

pbe

true

b196b7d4bb673bccbd7e08fc82c1d43c_38_Sr1Pr1Ni2Ge4

[ "N", "Sn", "Tl", "W" ]

8

A4B2CD

N2SnTlW4

N2 Sn1 Tl1 W4

4

[ 1, 1, 1 ]

3

[ [ 2.988333938, 0, 0 ], [ -1.494166969, 2.587973105, 0 ], [ 0, 0, 15.051904249 ] ]

oqmd-8716612

[ [ 1.4941699999999998, 0.86266, 3.81891 ], [ 1.4941699999999998, 0.86266, 11.23299 ], [ 0, 0, 7.52595 ], [ -1.2366955944402543e-16, 1.72532, 0 ], [ 0, 0, 2.48414 ], [ -1.2366955944402543e-16, 1.72532, 5.158380000000001 ], [ -1.2366955944402543e-16, 1.72532, 9.89352 ], [ 0, 0, 12.567760000000002 ] ]

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

[ "N", "N", "Sn", "Tl", "W", "W", "W", "W" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.125, 0.5 ]

[ [ 10.99955053, 0, 0 ], [ 0, 10.99955053, 0 ], [ 0, 0, 15.78202098 ] ]

-70.8106

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

[ [ 0, 0, -0.002098 ], [ 0, 0, 0.002098 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.018421 ], [ 0, 0, -0.010634 ], [ 0, 0, 0.010634 ], [ 0, 0, -0.018421 ] ]

0.008658

null

pbe

true

e4514da2c8a60078d142788b5f888529_187_Tl1Sn1W4N2

[ "Ac", "B", "Nd" ]

6

A4BC

AcB4Nd

Ac1 B4 Nd1

3

[ 1, 1, 1 ]

3

[ [ -1.701539355, 2.885814679, 4.325934794 ], [ 1.701539355, -2.885814679, 4.325934794 ], [ 1.701539355, 2.885814679, -4.325934794 ] ]

oqmd-5863236

[ [ 4.4702460817225156e-17, 8.891340916038347e-17, 4.32593 ], [ -9.34292950152989e-17, 1.94415, 2.16866 ], [ 1.7015399999999998, -0.9416600000000004, 2.1572700000000005 ], [ -1.3098201243456516e-16, 3.82747, 2.168660000000001 ], [ 1.7015399999999996, 0.9416599999999992, 2.1572700000000005 ], [ 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": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}]

[ "Ac", "B", "B", "B", "B", "Nd" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 6.87041, 0, 0 ], [ 0, 1.74476, 0 ], [ 0, 0, 5.22532 ] ]

-36.1146

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

[ [ 0, 0, 0 ], [ 0, -0.019321, 0 ], [ 0, -0.019321, 0 ], [ 0, 0.019321, 0 ], [ 0, 0.019321, 0 ], [ 0, 0, 0 ] ]

-0.012617

null

pbe

true

1bf68af77e60887f87217a31715163f1_71_Ac1Nd1B4

[ "Bi", "K", "Rh" ]

5

A2B2C

Bi2KRh2

Bi2 K1 Rh2

3

[ 1, 1, 1 ]

3

[ [ -2.151909167, 2.151909167, 7.287010276 ], [ 2.151909167, -2.151909167, 7.287010276 ], [ 2.151909167, 2.151909167, -7.287010276 ] ]

oqmd-5989716

[ [ -3.243033852386282e-17, 3.243033852386282e-17, 5.26042 ], [ 3.089376708895215e-17, -3.089376708895215e-17, 9.3136 ], [ 0, 0, 0 ], [ 2.0340930571229053e-17, 2.15191, 3.643510000000001 ], [ 2.15191, 2.4238553549626036e-16, 3.64351 ] ]

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

[ "Bi", "Bi", "K", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.4 ]

[ [ 0.90703713, 0, 0 ], [ 0, 0.90703713, 0 ], [ 0, 0, 1.69440037 ] ]

-24.9748

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.000212 ], [ 0, 0, -0.000212 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.001333

null

pbe

false

1b21244bfde0732e1e4b2c23c747d9d2_139_K1Bi2Rh2

[ "Ga", "Ho", "Pb" ]

4

A2BC

GaHo2Pb

Ga1 Ho2 Pb1

3

[ 1, 1, 1 ]

3

[ [ 4.186645428, 0, 0 ], [ 0, 2.230529339, 5.616688068 ], [ 0, -2.230529339, 5.616688068 ] ]

oqmd-6419023

[ [ 0, 1.1145007726145041e-17, 1.0413400000000002 ], [ 0, -3.215199968936711e-18, 4.00141 ], [ 2.09332, -6.250942470420133e-17, 7.1268 ], [ 2.09332, 7.160218275128328e-17, 10.297209999999998 ] ]

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

[ "Ga", "Ho", "Ho", "Pb" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 1.85854935, 0, 0 ], [ 0, 4.45208292, 0 ], [ 0, 0, -0.50472631 ] ]

-18.0288

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.015003 ], [ 0, 0, 0.032258 ], [ 0, 0, -0.021466 ], [ 0, 0, 0.00421 ] ]

-0.002256

null

pbe

true

6809bb0dc7729f0071eb2be6f2cdfed4_38_Ho2Ga1Pb1

[ "Gd", "H", "I", "Nd" ]

8

A4B2CD

GdH2I4Nd

Gd1 H2 I4 Nd1

4

[ 1, 1, 1 ]

3

[ [ 4.083294504, 0, 0 ], [ -2.041647252, 3.536236772, 0 ], [ 0, 0, 16.441063723 ] ]

oqmd-6661069

[ [ 0, 0, 0 ], [ 2.04165, 1.17875, 0 ], [ -4.1884490868089486e-17, 2.35749, 8.22053 ], [ -4.1884490868089486e-17, 2.35749, 2.11055 ], [ 2.04165, 1.17875, 6.038479999999999 ], [ 2.04165, 1.17875, 10.40258 ], [ -4.1884490868089486e-17, 2.35749, 14.33051 ], [ 0, 0, 8.22053 ] ]

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

[ "Gd", "H", "H", "I", "I", "I", "I", "Nd" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.5, 0.125 ]

[ [ 2.84949627, 0, 0 ], [ 0, 2.84949627, 0 ], [ 0, 0, 2.92697958 ] ]

-32.0793

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.002471 ], [ 0, 0, -0.000134 ], [ 0, 0, 0.000134 ], [ 0, 0, 0.002471 ], [ 0, 0, 0 ] ]

0.001111

null

pbe

true

79b65cf9cecbb490f654598127c662ce_187_Nd1Gd1H2I4

[ "Mg", "Os", "Sr", "Te" ]

4

ABCD

MgOsSrTe

Mg1 Os1 Sr1 Te1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.51335, 3.51335 ], [ 3.51335, 0, 3.51335 ], [ 3.51335, 3.51335, 0 ] ]

oqmd-2941534

[ [ 5.27003, 5.27003, 5.27003 ], [ 3.51335, 3.51335, 3.51335 ], [ 0, 0, 0 ], [ 1.75668, 1.75668, 1.75668 ] ]

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

[ "Mg", "Os", "Sr", "Te" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.15013, 0, 0 ], [ 0, 3.15013, 0 ], [ 0, 0, 3.15013 ] ]

-16.6017

[ 0, 0, 0, 0 ]

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

-0.000851

null

pbe

true

00f49b16eb71aac232208a53ed17e163_216_Sr1Mg1Te1Os1

[ "B", "Hf", "Ni" ]

4

A2BC

BHfNi2

B1 Hf1 Ni2

3

[ 1, 1, 1 ]

3

[ [ 0, 2.888385, 2.888385 ], [ 2.888385, 0, 2.888385 ], [ 2.888385, 2.888385, 0 ] ]

oqmd-2341349

[ [ 2.888390000000001, 2.888390000000001, 2.888390000000001 ], [ 1.4441900000000023, 1.4441900000000023, 1.4441900000000023 ], [ 0, 0, 0 ], [ 4.332579999999998, 4.332579999999998, 4.332579999999998 ] ]

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

[ "B", "Hf", "Ni", "Ni" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 7.94604, 0, 0 ], [ 0, 7.94604, 0 ], [ 0, 0, 7.94604 ] ]

-28.044

[ 0, 0, 0, -0.001 ]

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

-0.000607

null

pbe

true

c61d9d780f1bab47a3a0a3773ee9d14b_216_Hf1Ni2B1

[ "C", "S", "Tb" ]

8

A2BC

CSTb2

C1 S1 Tb2

3

[ 1, 1, 1 ]

3

[ [ 3.729268427, 0, 0 ], [ -1.864634213, 3.229641195, 0 ], [ 0, 0, 12.986807358 ] ]

oqmd-5536483

[ [ 0, 0, 0 ], [ 0, 0, 6.493400000000005 ], [ -5.664627239371254e-16, 2.1530899999999993, 3.246699999999996 ], [ 1.8646300000000011, 1.0765500000000008, 9.740110000000003 ], [ 1.8646300000000011, 1.0765500000000008, 1.356279999999996 ], [ 1.8646300000000011, 1.0765500000000008, 5.137119999999997 ], [ -5.664627239371254e-16, 2.1530899999999993, 7.849680000000002 ], [ -5.664627239371254e-16, 2.1530899999999993, 11.630530000000002 ] ]

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

[ "C", "C", "S", "S", "Tb", "Tb", "Tb", "Tb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 2.99494191, 0, 0 ], [ 0, 2.99494191, 0 ], [ 0, 0, 3.17539762 ] ]

-55.083

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.012131 ], [ 0, 0, -0.012131 ], [ 0, 0, 0.012131 ], [ 0, 0, -0.012131 ] ]

-0.01068

null

pbe

true

1d536ccb7aab5398d5c5c72bcea8e252_194_Tb4C2S2

[ "Cd", "O", "Tb" ]

15

A8B6C

Cd6O8Tb

Cd6 O8 Tb1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.702707876, 4.702707876 ], [ 4.702707876, 0, 4.702707876 ], [ 4.702707876, 4.702707876, 0 ] ]

oqmd-8915777

[ [ 0, 2.35135, 2.35135 ], [ 2.35135, 0, 2.35135 ], [ 2.3513549999999994, 2.3513549999999994, 4.702709999999999 ], [ 2.3513549999999994, 4.702709999999999, 2.3513549999999994 ], [ 4.702709999999999, 2.3513549999999994, 2.3513549999999994 ], [ 2.35135, 2.35135, 0 ], [ 4.702709999999999, 4.702709999999999, 7.14106 ], [ 2.26436, 4.70271, 4.70271 ], [ 4.70271, 2.26436, 4.702709999999999 ], [ 2.35135, 2.35135, 2.35135 ], [ 7.05406, 7.05406, 7.05406 ], [ 4.702709999999999, 4.702709999999999, 2.26436 ], [ 4.70271, 7.141060000000001, 4.702709999999999 ], [ 7.141060000000001, 4.70271, 4.702709999999999 ], [ 0, 0, 0 ] ]

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

[ "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "O", "O", "O", "O", "O", "O", "O", "O", "Tb" ]

2024-11-01 00:00:00

[ 0.4, 0.5333333333333333, 0.06666666666666667 ]

[ [ 51.51191645, 0, 0 ], [ 0, 51.51191645, 0 ], [ 0, 0, 51.51191645 ] ]

-68.657

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.031885 ], [ -0.031885, 0, 0 ], [ 0, -0.031885, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.031885 ], [ 0, 0.031885, 0 ], [ 0.031885, 0, 0 ], [ 0, 0, 0 ] ]

-0.020039

null

pbe

true

b464b9af5d0024534ce59c86a0c9d047_225_Tb1Cd6O8

[ "Cs", "La", "Pt" ]

3

ABC

CsLaPt

Cs1 La1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.721215, 3.721215 ], [ 3.721215, 0, 3.721215 ], [ 3.721215, 3.721215, 0 ] ]

oqmd-2838395

[ [ 1.860609999999998, 1.860609999999998, 1.860609999999998 ], [ 5.581830000000002, 5.581830000000002, 5.581830000000002 ], [ 0, 0, 0 ] ]

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

[ "Cs", "La", "Pt" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.72002, 0, 0 ], [ 0, 5.72002, 0 ], [ 0, 0, 5.72002 ] ]

-12.0064

[ 0, 0, 0 ]

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

-0.009515

null

pbe

true

d8313631a031a6c67d52c694813f60de_216_Cs1La1Pt1

[ "Ga", "Rh", "Sr" ]

10

A2B2C

GaRh2Sr2

Ga1 Rh2 Sr2

3

[ 1, 1, 1 ]

3

[ [ 6.868305304, 0, 0 ], [ 0, 6.868305304, 0 ], [ 0, 0, 4.796007158 ] ]

oqmd-5990639

[ [ 0, 0, 0 ], [ 3.43415, 3.43415, 0 ], [ 4.38553, 0.95138, 0 ], [ 0.95138, 2.4827699999999995, 0 ], [ 5.916929999999999, 4.38553, 0 ], [ 2.4827699999999995, 5.916929999999999, 0 ], [ 2.22474, 1.20941, 2.398 ], [ 5.6588899999999995, 2.22474, 2.398 ], [ 1.20941, 4.64356, 2.398 ], [ 4.64356, 5.6588899999999995, 2.398 ] ]

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

[ "Ga", "Ga", "Rh", "Rh", "Rh", "Rh", "Sr", "Sr", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.4 ]

[ [ 4.47920586, 0, 0 ], [ 0, 4.47920586, 0 ], [ 0, 0, 3.77022419 ] ]

-45.7329

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.02822, -0.02822, 0 ], [ -0.02822, 0.02822, 0 ], [ 0.02822, -0.02822, 0 ], [ 0.02822, 0.02822, 0 ], [ -0.000665, 0.000665, 0 ], [ -0.000665, -0.000665, 0 ], [ 0.000665, 0.000665, 0 ], [ 0.000665, -0.000665, 0 ] ]

0.002276

null

pbe

false

330611c494dd4fdf3b6af6bf08c3c63d_127_Sr4Ga2Rh4

[ "Li", "Si", "Ti" ]

4

A2BC

Li2SiTi

Li2 Si1 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.032528, 3.032528 ], [ 3.032528, 0, 3.032528 ], [ 3.032528, 3.032528, 0 ] ]

oqmd-2284608

[ [ 3.0325300000000026, 3.0325300000000026, 3.0325300000000026 ], [ 4.548789999999998, 4.548789999999998, 4.548789999999998 ], [ 1.5162600000000008, 1.5162600000000008, 1.5162600000000008 ], [ 0, 0, 0 ] ]

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

[ "Li", "Li", "Si", "Ti" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 18.58527, 0, 0 ], [ 0, 18.58527, 0 ], [ 0, 0, 18.58527 ] ]

-17.6991

[ 0, 0, 0, -0.003 ]

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

-0.003217

null

pbe

false

02b9bc062f9c33b65b7373b98f7acb26_216_Li2Ti1Si1

[ "Ca", "Cu", "Ge", "Sr" ]

12

A3BCD

CaCuGe3Sr

Ca1 Cu1 Ge3 Sr1

4

[ 1, 1, 1 ]

3

[ [ 0, 4.490124155, 7.318792583 ], [ 4.210375371, 0, 7.318792583 ], [ 4.210375371, 4.490124155, 0 ] ]

oqmd-6188899

[ [ 4.21038, 2.31502, 7.318790000000001 ], [ 4.210379999999999, 6.665219999999998, 7.318790000000001 ], [ 4.21038, 4.490120000000001, 12.2106 ], [ 4.21038, 4.49012, 2.4269900000000004 ], [ 2.0381200000000006, 4.49012, 8.543300000000002 ], [ 2.0381200000000006, 4.49012, 6.094280000000001 ], [ 4.21038, 4.49012, 9.78966 ], [ 4.21038, 4.49012, 4.84793 ], [ 6.382629999999999, 4.49012, 8.543300000000002 ], [ 6.382629999999999, 4.490119999999999, 6.094280000000001 ], [ 2.10519, 2.2450600000000005, 3.6594 ], [ 6.31556, 6.73519, 10.97819 ] ]

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

[ "Ca", "Ca", "Cu", "Cu", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 7.0180388, 0, 0 ], [ 0, 9.3107206, 0 ], [ 0, 0, 6.59353076 ] ]

-48.7023

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

[ [ 0, 0.002332, 0 ], [ 0, -0.002332, 0 ], [ 0, 0, -0.030044 ], [ 0, 0, 0.030044 ], [ 0.003088, 0, -0.013083 ], [ 0.003088, 0, 0.013083 ], [ 0, 0, -0.037662 ], [ 0, 0, 0.037662 ], [ -0.003088, 0, -0.013083 ], [ -0.003088, 0, 0.013083 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

f04b0d156da926015d5b9c9092879f47_69_Sr2Ca2Cu2Ge6

[ "Cd", "Fe", "In", "Mg" ]

4

ABCD

CdFeInMg

Cd1 Fe1 In1 Mg1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.309994, 3.309994 ], [ 3.309994, 0, 3.309994 ], [ 3.309994, 3.309994, 0 ] ]

oqmd-2653962

[ [ 3.309989999999997, 3.309989999999997, 3.309989999999997 ], [ 4.964989999999998, 4.964989999999998, 4.964989999999998 ], [ 0, 0, 0 ], [ 1.6550000000000007, 1.6550000000000007, 1.6550000000000007 ] ]

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

[ "Cd", "Fe", "In", "Mg" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.6697, 0, 0 ], [ 0, 15.6697, 0 ], [ 0, 0, 15.6697 ] ]

-12.5214

[ 0, 0, 0, 0 ]

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

2.08188

null

pbe

true

96a4987cc37d790c8fc880a793fe81f2_216_Mg1Cd1In1Fe1

[ "As", "Hf", "O" ]

8

A2BC

As2HfO

As2 Hf1 O1

3

[ 1, 1, 1 ]

3

[ [ 4.012643826, 0, 0 ], [ 0, 5.72320333, 0 ], [ 0, 0, 7.486270452 ] ]

oqmd-5276742

[ [ 2.0063199999999997, 1.7926000000000006, 0.6232999999999999 ], [ 2.0063199999999997, 1.8286499999999983, 3.1218200000000027 ], [ 2.0063199999999997, 3.9306000000000014, 4.366440000000002 ], [ 2.0063199999999997, 3.894549999999998, 6.86496 ], [ 0, 5.699860000000001, 0.011069999999999997 ], [ 0, 0.02333999999999999, 3.754210000000002 ], [ 0, 5.074239999999998, 1.888430000000004 ], [ 0, 0.6489599999999985, 5.631570000000001 ] ]

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

[ "As", "As", "As", "As", "Hf", "Hf", "O", "O" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 17.17165023, 0, 0 ], [ 0, 12.7271821, 0 ], [ 0, 0, 11.09460442 ] ]

-58.1848

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

[ [ 0, 0.011642, 0.011218 ], [ 0, -0.020313, -0.007367 ], [ 0, -0.011642, 0.011218 ], [ 0, 0.020313, -0.007367 ], [ 0, -0.000941, -0.005731 ], [ 0, 0.000941, -0.005731 ], [ 0, -0.041148, 0.00188 ], [ 0, 0.041148, 0.00188 ] ]

0.0021

null

pbe

true

5c9f89bfca5839ee08c51cfe7e875d8f_26_Hf2As4O2

[ "Ce", "Li", "Np" ]

3

ABC

CeLiNp

Ce1 Li1 Np1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.52222445, 3.52222445 ], [ 3.52222445, 0, 3.52222445 ], [ 3.52222445, 3.52222445, 0 ] ]

oqmd-6929239

[ [ 3.5222200000000004, 3.5222200000000004, 3.5222200000000004 ], [ 1.7611100000000002, 1.7611100000000002, 1.7611100000000002 ], [ 0, 0, 0 ] ]

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

[ "Ce", "Li", "Np" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 11.00494996, 0, 0 ], [ 0, 11.00494996, 0 ], [ 0, 0, 11.00494996 ] ]

-16.658

[ 0.398, 0.066, 4.452 ]

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

5.96411

null

pbe

false

371afbf1e25527945a4909cddf94e592_216_Li1Ce1Np1

[ "C", "In", "Ta" ]

16

A4B3C

C3InTa4

C3 In1 Ta4

3

[ 1, 1, 1 ]

3

[ [ 3.15838198, 0, 0 ], [ -1.57919099, 2.73523903, 0 ], [ 0, 0, 24.961264985 ] ]

oqmd-8531541

[ [ 0, 0, 0 ], [ 1.5791900000000003, 0.9117499999999998, 2.61736 ], [ 1.5791900000000003, 0.9117499999999998, 9.86327 ], [ 0, 0, 12.48063 ], [ 1.9756066974536514e-17, 1.82349, 15.09799 ], [ 1.9756066974536514e-17, 1.82349, 22.3439 ], [ 1.9756066974536514e-17, 1.82349, 6.24032 ], [ 1.5791900000000003, 0.9117499999999998, 18.72095 ], [ 1.9756066974536514e-17, 1.82349, 1.33859 ], [ 0, 0, 3.79757 ], [ 0, 0, 8.68306 ], [ 1.9756066974536514e-17, 1.82349, 11.14204 ], [ 1.5791900000000003, 0.9117499999999998, 13.81922 ], [ 0, 0, 16.2782 ], [ 0, 0, 21.16369 ], [ 1.5791900000000003, 0.9117499999999998, 23.622669999999996 ] ]

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

[ "C", "C", "C", "C", "C", "C", "In", "In", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta" ]

2024-11-01 00:00:00

[ 0.375, 0.125, 0.5 ]

[ [ 7.24124615, 0, 0 ], [ 0, 7.24124615, 0 ], [ 0, 0, 6.88786527 ] ]

-163.937

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

[ [ 0, 0, 0 ], [ 0, 0, 0.006762 ], [ 0, 0, -0.006762 ], [ 0, 0, 0 ], [ 0, 0, 0.006762 ], [ 0, 0, -0.006762 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.003232 ], [ 0, 0, -0.096535 ], [ 0, 0, 0.096535 ], [ 0, 0, 0.003232 ], [ 0, 0, -0.003232 ], [ 0, 0, -0.096535 ], [ 0, 0, 0.096535 ], [ 0, 0, 0.003232 ] ]

-0.003643

null

pbe

true

8f6908eaeea941efdff760d60eca88a7_194_Ta8In2C6

[ "Os", "Pd", "Sc" ]

16

A2BC

OsPdSc2

Os1 Pd1 Sc2

3

[ 1, 1, 1 ]

3

[ [ 6.481988, 0, -0.000002 ], [ 0, 4.600752, 0 ], [ -0.000003, 0, 9.200423 ] ]

oqmd-3027489

[ [ 4.861300000000002, 1.1501900000000007, 1.1500200000000014 ], [ 1.620300000000001, 3.4505599999999985, 3.450199999999996 ], [ 4.8616800000000016, 1.1501900000000007, 5.75022 ], [ 1.6206800000000006, 3.4505599999999985, 8.050400000000003 ], [ 1.6203899999999969, 1.1501900000000007, 1.149889999999996 ], [ 4.861379999999999, 3.4505599999999985, 3.4503000000000004 ], [ 1.6206099999999972, 1.1501900000000007, 5.750120000000002 ], [ 4.861599999999998, 3.4505599999999985, 8.050529999999997 ], [ -3.7499906254314e-7, 3.4505599999999985, 1.1500500000001146 ], [ 3.2407800000000013, 3.4505599999999985, 1.1501899999999956 ], [ -0.000001124954798274063, 1.1501900000000007, 3.45002000000035 ], [ 3.240700000000001, 1.1501900000000007, 3.450149999999996 ], [ 3.241290000000001, 3.4505599999999985, 5.750269999999997 ], [ -0.000001875044223510348, 3.4505599999999985, 5.750400000000583 ], [ 3.2412000000000014, 1.1501900000000007, 8.050229999999999 ], [ -0.000002624999959241268, 1.1501900000000007, 8.05037000000081 ] ]

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

[ "Os", "Os", "Os", "Os", "Pd", "Pd", "Pd", "Pd", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 11.52947, 0, -0.00327 ], [ 0, 10.41578, 0 ], [ -0.00327, 0, 10.11414 ] ]

-127.37

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

[ [ 0.001592, 0, -0.001221 ], [ 0.000719, 0, -0.000412 ], [ -0.000719, 0, 0.000412 ], [ -0.001592, 0, 0.001221 ], [ 0.000326, 0, -0.000318 ], [ 0.000559, 0, -0.001321 ], [ -0.000559, 0, 0.001321 ], [ -0.000326, 0, 0.000318 ], [ -0.000629, 0, 0.001546 ], [ 0.00086, 0, 0.001199 ], [ -0.002475, 0, 0.001895 ], [ 0.002682, 0, 0.000512 ], [ -0.002682, 0, -0.000512 ], [ 0.002475, 0, -0.001895 ], [ -0.00086, 0, -0.001199 ], [ 0.000629, 0, -0.001546 ] ]

-0.016111

null

pbe

true

cd17b7789fca360d4c4c70b741ab32db_225_Sc8Os4Pd4

[ "Re", "Tb", "Tc" ]

10

A6B3C

ReTb3Tc6

Re1 Tb3 Tc6

3

[ 1, 1, 1 ]

3

[ [ -3.423017671, 3.423017671, 5.394767349 ], [ 3.423017671, -3.423017671, 5.394767349 ], [ 3.423017671, 3.423017671, -5.394767349 ] ]

oqmd-6327283

[ [ 0, 0, 0 ], [ -1.5561536836457065e-17, 1.5561536836457065e-17, 5.39477 ], [ -1.6365167272638841e-16, 3.423020000000001, 2.6973800000000008 ], [ 3.4230200000000006, 5.839293219864292e-17, 2.69738 ], [ 1.3027299606036288e-17, -1.3027299606036288e-17, 2.3205 ], [ -1.0320803369329795e-16, 1.0320803369329795e-16, 8.46903 ], [ 7.902092963049053e-17, 2.33317, 1.0189564370801421e-16 ], [ 2.33317, 7.902092963049053e-17, 1.0189564370801421e-16 ], [ 1.0182284141256001e-16, 4.51287, 2.2154803918869184e-17 ], [ 4.51287, 1.0182284141256001e-16, 2.2154803918869184e-17 ] ]

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

[ "Re", "Tb", "Tb", "Tb", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc" ]

2024-11-01 00:00:00

[ 0.1, 0.3, 0.6 ]

[ [ 18.87454879, 0, 0 ], [ 0, 18.87454879, 0 ], [ 0, 0, 25.03235796 ] ]

-75.7786

[ -0.131, -0.029, -0.006, -0.006, 1.158, 1.158, 0.407, 0.392, 0.407, 0.392 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.326524 ], [ 0, 0, -0.326524 ], [ 0, -0.028422, 0 ], [ -0.028422, 0, 0 ], [ 0, 0.028422, 0 ], [ 0.028422, 0, 0 ] ]

4.30551

null

pbe

true

414c6b811babe8e2af57e102cb1defc7_139_Tb3Re1Tc6

[ "Ac", "B", "Nd" ]

6

A4BC

AcB4Nd

Ac1 B4 Nd1

3

[ 1, 1, 1 ]

3

[ [ -1.701539355, 2.885814679, 4.325934794 ], [ 1.701539355, -2.885814679, 4.325934794 ], [ 1.701539355, 2.885814679, -4.325934794 ] ]

oqmd-8036826

[ [ 4.4702460817225156e-17, 8.891340916038347e-17, 4.32593 ], [ -9.34292950152989e-17, 1.94415, 2.16866 ], [ 1.7015399999999998, -0.9416600000000004, 2.1572700000000005 ], [ -1.3098201243456516e-16, 3.82747, 2.168660000000001 ], [ 1.7015399999999996, 0.9416599999999992, 2.1572700000000005 ], [ 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": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}]

[ "Ac", "B", "B", "B", "B", "Nd" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 6.87041405, 0, 0 ], [ 0, 1.74476275, 0 ], [ 0, 0, 5.22531712 ] ]

-36.1146

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

[ [ 0, 0, 0 ], [ 0, -0.019321, 0 ], [ 0, -0.019321, 0 ], [ 0, 0.019321, 0 ], [ 0, 0.019321, 0 ], [ 0, 0, 0 ] ]

-0.012617

null

pbe

true

1bf68af77e60887f87217a31715163f1_71_Ac1Nd1B4

[ "As", "Ir", "Tl" ]

4

A2BC

AsIrTl2

As1 Ir1 Tl2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.478477489, 3.478477489 ], [ 3.478477489, 0, 3.478477489 ], [ 3.478477489, 3.478477489, 0 ] ]

oqmd-7274597

[ [ 3.47848, 3.47848, 3.47848 ], [ 1.73924, 1.73924, 1.73924 ], [ 0, 0, 0 ], [ 5.21772, 5.21772, 5.21772 ] ]

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

[ "As", "Ir", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 15.5593834, 0, 0 ], [ 0, 15.5593834, 0 ], [ 0, 0, 15.5593834 ] ]

-15.9032

[ 0, 0, 0, 0 ]

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

-0.002684

null

pbe

true

19b004c9129eeeaf2e6f02ed741e8be7_216_Tl2As1Ir1

[ "C", "N", "Th" ]

8

A4B3C

CN3Th4

C1 N3 Th4

3

[ 1, 1, 1 ]

3

[ [ 5.213628502, 0, 0 ], [ 0, 5.213628502, 0 ], [ 0, 0, 5.213628502 ] ]

oqmd-9421266

[ [ 0, 0, 0 ], [ 2.60681, 2.60681, 0 ], [ 2.60681, 0, 2.60681 ], [ 0, 2.60681, 2.60681 ], [ 2.60681, 0, 0 ], [ 0, 2.60681, 0 ], [ 0, 0, 2.60681 ], [ 2.60681, 2.60681, 2.60681 ] ]

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

[ "C", "N", "N", "N", "Th", "Th", "Th", "Th" ]

2024-11-01 00:00:00

[ 0.125, 0.375, 0.5 ]

[ [ 15.10059496, 0, 0 ], [ 0, 15.10059496, 0 ], [ 0, 0, 15.10059496 ] ]

-73.9249

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

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

-0.000162

null

pbe

true

2efe5a6f73769839d8fe34425530d2b9_221_Th4C1N3

[ "Ce", "Cs", "Cu", "S" ]

24

A3BCD

CeCsCuS3

Ce1 Cs1 Cu1 S3

4

[ 1, 1, 1 ]

3

[ [ 11.456812, 0, 0 ], [ 0, 4.304147, 0 ], [ 0, 0, 12.646743 ] ]

oqmd-4673146

[ [ 5.538840000000001, 2.1520699999999993, 2.014209999999994 ], [ 11.267249999999995, 2.1520699999999993, 4.309149999999998 ], [ 0.18955999999999945, 0, 8.337590000000004 ], [ 5.9179699999999995, 0, 10.63252 ], [ 1.8388500000000016, 0, 0.11597999999999996 ], [ 7.567259999999997, 0, 6.2073900000000055 ], [ 3.8895500000000047, 2.1520699999999993, 6.4393400000000005 ], [ 9.61795, 2.1520699999999993, 12.530760000000006 ], [ 8.496740000000006, 0, 2.5691600000000037 ], [ 2.7683299999999997, 0, 3.754200000000001 ], [ 8.688480000000002, 2.1520699999999993, 8.89254 ], [ 2.9600799999999956, 2.1520699999999993, 10.07757 ], [ 7.029350000000001, 0, 0.6968300000000003 ], [ 10.783749999999998, 0, 2.4680100000000023 ], [ 2.4910900000000034, 2.1520699999999993, 2.888569999999997 ], [ 8.2195, 2.1520699999999993, 3.4347899999999947 ], [ 5.055350000000004, 0, 3.8553500000000023 ], [ 1.3009400000000058, 0, 5.626540000000006 ], [ 10.155860000000006, 2.1520699999999993, 7.020199999999996 ], [ 6.4014599999999975, 2.1520699999999993, 8.79139 ], [ 3.2373200000000035, 0, 9.211939999999997 ], [ 8.965719999999997, 0, 9.758159999999997 ], [ 0.67305, 2.1520699999999993, 10.17873 ], [ 4.427470000000001, 2.1520699999999993, 11.949899999999998 ] ]

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

[ "Ce", "Ce", "Ce", "Ce", "Cs", "Cs", "Cs", "Cs", "Cu", "Cu", "Cu", "Cu", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 6.23965, 0, 0 ], [ 0, 6.19245, 0 ], [ 0, 0, 5.99527 ] ]

-115.855

[ 0, 0, 0, 0, 0.005, 0.005, 0.005, 0.005, 0.208, 0.205, 0.205, 0.208, 0.023, 0.087, 0.117, 0.119, 0.087, 0.023, 0.023, 0.086, 0.118, 0.117, 0.087, 0.023 ]

[ [ -0.027369, 0, -0.005229 ], [ -0.027369, 0, 0.005229 ], [ 0.027369, 0, -0.005229 ], [ 0.027369, 0, 0.005229 ], [ -0.024411, 0, -0.007364 ], [ -0.024411, 0, 0.007364 ], [ 0.024411, 0, -0.007364 ], [ 0.024411, 0, 0.007364 ], [ -0.031601, 0, 0.001598 ], [ -0.031601, 0, -0.001598 ], [ 0.031601, 0, 0.001598 ], [ 0.031601, 0, -0.001598 ], [ 0.033, 0, -0.015932 ], [ 0.028195, 0, -0.054541 ], [ -0.019524, 0, -0.060709 ], [ -0.019524, 0, 0.060709 ], [ 0.028195, 0, 0.054541 ], [ 0.033, 0, 0.015932 ], [ -0.033, 0, -0.015932 ], [ -0.028195, 0, -0.054541 ], [ 0.019524, 0, -0.060709 ], [ 0.019524, 0, 0.060709 ], [ -0.028195, 0, 0.054541 ], [ -0.033, 0, 0.015932 ] ]

2.35634

null

pbe

false

7151bb4f7d8c0456a878456beac75d42_62_Cs4Ce4Cu4S12

[ "Cr", "Pd", "Tc", "Zn" ]

4

ABCD

CrPdTcZn

Cr1 Pd1 Tc1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.080178, 3.080178 ], [ 3.080178, 0, 3.080178 ], [ 3.080178, 3.080178, 0 ] ]

oqmd-2553587

[ [ 4.620260000000001, 4.620260000000001, 4.620260000000001 ], [ 1.5400899999999995, 1.5400899999999995, 1.5400899999999995 ], [ 3.0801799999999995, 3.0801799999999995, 3.0801799999999995 ], [ 0, 0, 0 ] ]

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

[ "Cr", "Pd", "Tc", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.20844, 0, 0 ], [ 0, 7.20844, 0 ], [ 0, 0, 7.20844 ] ]

-25.4664

[ 0, 0, 0, 0 ]

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

0.816041

null

pbe

false

12b4359d72b765fb266313d0b815f49e_216_Zn1Cr1Tc1Pd1

[ "Hf", "In", "Mn", "S" ]

12

A3BCD

HfInMnS3

Hf1 In1 Mn1 S3

4

[ 1, 1, 1 ]

3

[ [ 1.845243318, -7.006224226, 0 ], [ 1.845243318, 7.006224226, 0 ], [ 0, 0, 9.848381188 ] ]

oqmd-4873295

[ [ 1.84524, 1.0511703561357436e-16, 0 ], [ 1.84524, 1.0511703561357436e-16, 4.924189999999999 ], [ 1.84524, 3.6055700000000046, 2.4621 ], [ 1.84524, -3.605570000000005, 7.38629 ], [ 1.845239999999999, -6.2872499999999985, 2.4621 ], [ 1.845239999999999, 6.2872499999999985, 7.38629 ], [ 1.84524, -5.243990000000004, 0.37866000000000033 ], [ 1.84524, -0.7886399999999956, 2.4621 ], [ 1.84524, -5.243990000000004, 4.545530000000006 ], [ 1.84524, 5.243990000000004, 5.302850000000004 ], [ 1.84524, 0.7886399999999955, 7.38629 ], [ 1.84524, 5.243990000000004, 9.469720000000004 ] ]

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

[ "Hf", "Hf", "In", "In", "Mn", "Mn", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 6.38088893, 0, 0 ], [ 0, 5.76985573, 0 ], [ 0, 0, 6.56764895 ] ]

-79.4266

[ -0.131, -0.125, 0.024, 0.024, 3.568, 3.569, 0.048, 0.079, 0.047, 0.047, 0.079, 0.048 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.028672, 0 ], [ 0, -0.028672, 0 ], [ 0, 0.026198, 0 ], [ 0, -0.026198, 0 ], [ 0, 0.011408, -0.006732 ], [ 0, 0.001193, 0 ], [ 0, 0.011408, 0.006732 ], [ 0, -0.011408, -0.006732 ], [ 0, -0.001193, 0 ], [ 0, -0.011408, 0.006732 ] ]

7.97768

null

pbe

false

e07552fb19cb0edcd0ff53e3d05a4d7d_63_Hf2Mn2In2S6

[ "Al", "Ho" ]

8

A3B

Al3Ho

Al3 Ho1

2

[ 1, 1, 1 ]

3

[ [ 6.244227979, 0, 0 ], [ -3.122113989, 5.407660057, 0 ], [ 0, 0, 4.613974315 ] ]

oqmd-9821896

[ [ 3.12211, 0.20511, 0 ], [ 4.505540000000001, 2.60128, 0 ], [ 1.7386900000000003, 2.60128, 0 ], [ 1.7404800000000002, 1.00487, 2.306989999999999 ], [ 4.50375, 1.00487, 2.306989999999999 ], [ 3.12211, 3.397930000000001, 2.306989999999999 ], [ 0, 0, 0 ], [ 2.0446562815430936e-16, 3.60511, 2.306989999999999 ] ]

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

[ "Al", "Al", "Al", "Al", "Al", "Al", "Ho", "Ho" ]

2024-11-01 00:00:00

[ 0.75, 0.25 ]

[ [ 2.15620317, 0, 0 ], [ 0, 2.15620317, 0 ], [ 0, 0, -1.23083061 ] ]

-35.0153

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

[ [ 0, 0.005841, 0 ], [ -0.005058, -0.00292, 0 ], [ 0.005058, -0.00292, 0 ], [ -0.005125, -0.002959, 0 ], [ 0.005125, -0.002959, 0 ], [ 0, 0.005918, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000792

null

pbe

true

ff99101ffe491adf291653f2393965ae_194_Ho2Al6

[ "N", "Ta" ]

6

A2B

N2Ta

N2 Ta1

2

[ 1, 1, 1 ]

3

[ [ 0, 3.094926869, 3.094926869 ], [ 3.094926869, 0, 3.094926869 ], [ 3.094926869, 3.094926869, 0 ] ]

oqmd-6544802

[ [ 2.3212, 2.3212, 3.86866 ], [ 2.3212, 3.86866, 2.3212 ], [ 3.86866, 2.3212, 2.3212 ], [ 3.86866, 3.86866, 3.86866 ], [ 0, 0, 0 ], [ 1.54746, 1.54746, 1.54746 ] ]

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

[ "N", "N", "N", "N", "Ta", "Ta" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 41.39185554, 0, 0 ], [ 0, 41.39185554, 0 ], [ 0, 0, 41.39185554 ] ]

-44.9111

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

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

0.008034

null

pbe

true

5ef5c0577c30af462a3bc0685107307a_227_Ta2N4

[ "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-5477126

[ [ 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

[ "Be", "Mn", "W" ]

12

A3B2C

BeMn3W2

Be1 Mn3 W2

3

[ 1, 1, 1 ]

3

[ [ 4.666658826, 0, 0 ], [ -2.333329413, 4.041445095, 0 ], [ 0, 0, 7.575820575 ] ]

oqmd-6145571

[ [ 0, 0, 0 ], [ 0, 0, 3.787910000000001 ], [ 1.16208, 0.67093, 1.8939600000000003 ], [ 3.50458, 0.67093, 1.8939600000000003 ], [ 2.33333, 2.69959, 1.8939600000000003 ], [ -1.5793359344131545e-17, 1.34186, 5.681870000000001 ], [ -1.17125, 3.3705200000000004, 5.681870000000001 ], [ 1.17125, 3.3705200000000004, 5.681870000000001 ], [ -1.1041762648690263e-16, 2.6943, 0.45410000000000006 ], [ -1.1041762648690263e-16, 2.6943, 3.3338100000000006 ], [ 2.33333, 1.34715, 4.24201 ], [ 2.33333, 1.34715, 7.121720000000001 ] ]

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

[ "Be", "Be", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "W", "W", "W", "W" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

[ [ 23.04259191, 0, 0 ], [ 0, 23.04259191, 0 ], [ 0, 0, 18.19238538 ] ]

-114.601

[ -0.026, -0.027, 0.698, 0.631, 0.623, 0.623, 0.631, 0.698, -0.016, -0.013, -0.013, -0.016 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.009513, -0.005493, 0 ], [ 0.009513, -0.005493, 0 ], [ 0, 0.010985, 0 ], [ 0, -0.010985, 0 ], [ -0.009513, 0.005493, 0 ], [ 0.009513, 0.005493, 0 ], [ 0, 0, -0.055633 ], [ 0, 0, 0.055633 ], [ 0, 0, -0.055633 ], [ 0, 0, 0.055633 ] ]

3.83904

null

pbe

false

39d9fc24fc3fa193acdd2163c0a6bb08_194_Mn6Be2W4

[ "Ca", "Tl", "Zn" ]

3

ABC

CaTlZn

Ca1 Tl1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.505787, 3.505787 ], [ 3.505787, 0, 3.505787 ], [ 3.505787, 3.505787, 0 ] ]

oqmd-2914756

[ [ 1.7528900000000027, 1.7528900000000027, 1.7528900000000027 ], [ 0, 0, 0 ], [ 5.258680000000003, 5.258680000000003, 5.258680000000003 ] ]

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

[ "Ca", "Tl", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.66589, 0, 0 ], [ 0, 3.66589, 0 ], [ 0, 0, 3.66589 ] ]

-5.80464

[ 0, 0, 0 ]

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

null

pbe

false

8a73b7e18199075d7c96d5d40f06aadc_216_Ca1Tl1Zn1

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

3

ABC

DySnY

Dy1 Sn1 Y1

3

[ 1, 1, 1 ]

3

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

oqmd-7385342

[ [ 3.62849, 3.62849, 3.62849 ], [ 1.81425, 1.81425, 1.81425 ], [ 0, 0, 0 ] ]

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

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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

-16.3201

[ 0.003, 0, 0.003 ]

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

0.010999

null

pbe

true

b64edcbe0a1b87bcd4fc1bf709d083f4_216_Dy1Y1Sn1

[ "Fe", "Ho", "Os" ]

6

ABC

FeHoOs

Fe1 Ho1 Os1

3

[ 1, 1, 1 ]

3

[ [ -2.599211896, 2.612127131, 3.744926538 ], [ 2.599211896, -2.612127131, 3.744926538 ], [ 2.599211896, 2.612127131, -3.744926538 ] ]

oqmd-9414729

[ [ 1.2996068395553586, -1.3060644614854118, 1.8724645535467996 ], [ 1.2996062000645157, 1.306063818817, -1.8724636321728123 ], [ 3.01194175787574e-17, 1.30606, 0.95054 ], [ 2.5992099999999994, 1.3060600000000002, 2.7943900000000004 ], [ 8.658767256500502e-17, -3.552693208472569e-17, 3.74493 ], [ 2.59921, 4.827159718072544e-17, -3.088652601437746e-17 ] ]

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

[ "Fe", "Fe", "Ho", "Ho", "Os", "Os" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 7.29429463, 0, 0 ], [ 0, 11.75184414, 0 ], [ 0, 0, 8.67156654 ] ]

-49.7781

[ 2.265, 2.208, -0.285, -0.285, 0.244, 0.263 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.004688 ], [ 0, 0, 0.004688 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

4.41787

null

pbe

true

91daf31a1b41b32f4d6cdcf229436c84_74_Ho2Fe2Os2

[ "Au", "Ir", "O", "S" ]

16

ABCD

AuIrOS

Au1 Ir1 O1 S1

4

[ 1, 1, 1 ]

3

[ [ 11.012609, 0.449532, 2.010833 ], [ -0.00876, 5.241269, 1.598932 ], [ 1.055072, 1.248372, 5.595438 ] ]

oqmd-3653160

[ [ 0.6271900000000008, 4.53218, 3.930060000000002 ], [ 11.433879999999998, 2.3391999999999986, 5.177860000000001 ], [ 1.1049100000000005, 2.527709999999998, 5.953479999999999 ], [ 11.99679, 5.589920000000003, 8.75046 ], [ 4.333710000000004, 3.3626100000000028, 2.4042700000000017 ], [ 6.083910000000005, 2.1154800000000025, 4.012730000000003 ], [ 5.9758900000000015, 4.8469900000000035, 5.224890000000005 ], [ 7.731069999999998, 3.5973799999999985, 6.831939999999997 ], [ 2.697069999999996, 4.03714, 2.1109399999999994 ], [ 3.9481400000000058, 5.430130000000001, 4.807720000000002 ], [ 8.11283, 1.534659999999998, 4.428329999999997 ], [ 9.360049999999996, 2.923479999999999, 7.1282299999999985 ], [ 6.359629999999996, 4.228169999999998, 2.9984899999999963 ], [ 8.190799999999994, 5.34256, 5.371839999999998 ], [ 3.8699000000000017, 1.6209500000000006, 3.86681 ], [ 5.700670000000002, 2.7331499999999993, 6.238969999999999 ] ]

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

[ "Au", "Au", "Au", "Au", "Ir", "Ir", "Ir", "Ir", "O", "O", "O", "O", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 18.1479, 1.02039, 2.91777 ], [ 1.02039, 14.00739, 1.51141 ], [ 2.91777, 1.51141, 19.0116 ] ]

-85.0991

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

[ [ -0.027074, 0.003176, 0.006077 ], [ 0.028105, 0.000271, -0.01715 ], [ -0.018104, -0.000096, 0.001462 ], [ 0.022044, -0.000727, 0.002094 ], [ -0.04476, 0.057169, -0.048235 ], [ 0.037256, 0.031082, -0.008536 ], [ -0.024506, -0.036916, 0.028222 ], [ -0.124117, 0.003844, -0.004954 ], [ 0.049363, 0.003099, -0.01562 ], [ 0.022726, -0.018484, 0.001371 ], [ -0.018719, 0.001491, 0.009856 ], [ 0.073058, -0.057187, 0.035453 ], [ 0.022712, -0.003016, -0.013396 ], [ -0.054342, -0.016035, 0.016998 ], [ 0.045095, 0.003477, -0.016873 ], [ 0.011262, 0.028851, 0.02323 ] ]

-0.000959

null

pbe

true

2892d418163e2097d8230950eeb2168e_1_Ir4Au4S4O4

[ "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-7688500

[ [ 6.779739999999999, 1.15128, 0.77603 ], [ 2.27961, 1.15128, 8.02869 ], [ 6.72065, 3.4538499999999996, 9.58075 ], [ 2.22052, 3.4538499999999996, 16.833410000000004 ], [ 0.65199, 3.4538499999999996, 3.8209 ], [ 5.15213, 3.4538499999999996, 4.98382 ], [ 3.84814, 1.15128, 12.62562 ], [ 8.34827, 1.15128, 13.78854 ], [ 1.11273, 1.15128, 0.94966 ], [ 4.51177, 3.4538499999999996, 1.56837 ], [ 7.252820000000001, 1.15128, 3.72801 ], [ 2.7526900000000003, 1.15128, 5.07671 ], [ 0.01164, 3.4538499999999996, 7.23635 ], [ 5.61287, 1.15128, 7.85506 ], [ 3.3874, 3.4538499999999996, 9.75438 ], [ 8.98862, 1.15128, 10.37309 ], [ 6.24757, 3.4538499999999996, 12.53273 ], [ 1.74744, 3.4538499999999996, 13.88143 ], [ 4.48849, 1.15128, 16.04107 ], [ 7.88753, 3.4538499999999996, 16.659779999999998 ], [ 3.29341, 1.15128, 2.50307 ], [ 7.79355, 1.15128, 6.30165 ], [ 1.20672, 3.4538499999999996, 11.30779 ], [ 5.70685, 3.4538499999999996, 15.106370000000002 ] ]

[{"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

[ "C", "Gd", "N", "Rh", "Tb" ]

8

A2B2C2DE

C2GdN2Rh2Tb

C2 Gd1 N2 Rh2 Tb1

5

[ 1, 1, 1 ]

3

[ [ 3.688159037, 0, 0 ], [ 0, 3.688159037, 0 ], [ 0, 0, 7.361684263 ] ]

oqmd-9755581

[ [ 0, 0, 2.4897400000000003 ], [ 1.84408, 1.84408, 4.877500000000001 ], [ 0, 0, 6.116130000000001 ], [ 0, 0, 1.1054400000000002 ], [ 1.84408, 1.84408, 6.262410000000001 ], [ 1.84408, 0, 3.676320000000001 ], [ 0, 1.84408, 3.676320000000001 ], [ 1.84408, 1.84408, 1.2428800000000002 ] ]

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

[ "C", "C", "Gd", "N", "N", "Rh", "Rh", "Tb" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.25, 0.25, 0.125 ]

[ [ 17.86305039, 0, 0 ], [ 0, 17.86305039, 0 ], [ 0, 0, 13.57963535 ] ]

-63.9272

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

[ [ 0, 0, -0.001798 ], [ 0, 0, -0.000988 ], [ 0, 0, -0.035441 ], [ 0, 0, -0.084968 ], [ 0, 0, 0.079596 ], [ 0, 0, 0.001151 ], [ 0, 0, 0.001151 ], [ 0, 0, 0.041298 ] ]

0.000295

null

pbe

false

dd16a21a0acf2c3479405a629123cfbe_99_Tb1Gd1Rh2C2N2

[ "Cu", "Ho", "In", "Pd", "Tb" ]

9

A3B2C2DE

CuHo2In3Pd2Tb

Cu1 Ho2 In3 Pd2 Tb1

5

[ 1, 1, 1 ]

3

[ [ 3.84469021, 0, 0 ], [ 0, 6.631524069, 3.823571196 ], [ 0, -6.631524069, 3.823571196 ] ]

oqmd-9885881

[ [ 0, 3.357269699990703e-16, 7.643189999999998 ], [ 0, 3.91543571644749, 2.2575424697894206 ], [ 0, -3.91543571644749, 2.2575424697894206 ], [ 1.92235, 4.95747, 4.783849999999999 ], [ 1.92235, 1.141283362804985e-16, 5.724559999999999 ], [ 1.92235, -4.957469999999999, 4.783849999999999 ], [ 1.92235, 2.22028, 3.82563 ], [ 1.92235, -2.22028, 3.82563 ], [ 0, -1.1152066626422244e-16, 3.13299 ] ]

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

[ "Cu", "Ho", "Ho", "In", "In", "In", "Pd", "Pd", "Tb" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.2222222222222222, 0.3333333333333333, 0.2222222222222222, 0.1111111111111111 ]

[ [ 4.10406714, 0, 0 ], [ 0, 3.31988856, 0 ], [ 0, 0, 2.95209716 ] ]

-42.391

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

[ [ 0, 0, -0.001431 ], [ 0, -0.020372, -0.009858 ], [ 0, 0.020372, -0.009858 ], [ 0, -0.008929, 0.005496 ], [ 0, 0, -0.020201 ], [ 0, 0.008929, 0.005496 ], [ 0, 0.016685, 0.003195 ], [ 0, -0.016685, 0.003195 ], [ 0, 0, 0.023965 ] ]

-0.013274

null

pbe

true

9c40331e7b15a578c6d77c9f35eb806c_38_Tb1Ho2In3Cu1Pd2

[ "Dy", "Ho", "Pd", "Pt", "Sn" ]

9

A3B2C2DE

DyHo2PdPt2Sn3

Dy1 Ho2 Pd1 Pt2 Sn3

5

[ 1, 1, 1 ]

3

[ [ 3.995257448, 0, 0 ], [ 0, 6.519491563, 3.76261768 ], [ 0, -6.519491563, 3.76261768 ] ]

oqmd-6903463

[ [ 0, -1.258604625090818e-15, 4.458019999999999 ], [ 0, 2.657066194541833, 1.5334821962577974 ], [ 0, -2.657066194541833, 1.5334821962577974 ], [ 0, -2.904181249402271e-19, 0.00077 ], [ 1.99763, 2.1744099999999995, 3.76229 ], [ 1.99763, -2.174410000000001, 3.76229 ], [ 1.99763, 4.836660839948399, 2.79139951523755 ], [ 1.99763, 3.888758582677338e-17, 1.94204 ], [ 1.99763, -4.836660839948399, 2.79139951523755 ] ]

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

[ "Dy", "Ho", "Ho", "Pd", "Pt", "Pt", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.2222222222222222, 0.1111111111111111, 0.2222222222222222, 0.3333333333333333 ]

[ [ 4.66625571, 0, 0 ], [ 0, 2.79401169, 0 ], [ 0, 0, 2.08247816 ] ]

-52.4981

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

[ [ 0, 0, -0.038781 ], [ 0, 0.027353, 0.013077 ], [ 0, -0.027353, 0.013077 ], [ 0, 0, 0.024444 ], [ 0, 0.041367, -0.012849 ], [ 0, -0.041367, -0.012849 ], [ 0, -0.002678, 0.020886 ], [ 0, 0, -0.027892 ], [ 0, 0.002678, 0.020886 ] ]

-0.001619

null

pbe

true

d3f383ba5582becb2a10c91a6a0d256c_38_Dy1Ho2Sn3Pd1Pt2

[ "H", "O", "Se", "Tl", "Zn" ]

62

A14B12C2D2E

H12O14Se2Tl2Zn

H12 O14 Se2 Tl2 Zn1

5

[ 1, 1, 1 ]

3

[ [ 6.155155816, 0, 0 ], [ 0, 12.316798472, 0 ], [ -2.395035101, 0, 8.845750861 ] ]

oqmd-5894103

[ [ 1.98722, 1.7587099999999998, 0.26039 ], [ 3.80138, 11.65466, 0.8252299999999998 ], [ 5.7491699999999994, 2.31407, 1.2833899999999998 ], [ 1.4914099999999997, 11.20947, 1.83744 ], [ 5.202929999999999, 7.32767, 2.0258899999999995 ], [ -0.00047999999999993344, 10.72151, 2.1888799999999997 ], [ 4.958119999999999, 4.56311, 2.23399 ], [ -0.2452900000000001, 1.16927, 2.39698 ], [ 3.4662200000000003, 5.05107, 2.58544 ], [ -0.7915300000000001, 8.47247, 3.13948 ], [ 1.1562499999999998, 5.49626, 3.5976499999999993 ], [ 2.9704199999999994, 7.91711, 4.16249 ], [ 0.7897099999999998, 4.39969, 4.68326 ], [ 2.6038699999999997, 6.820539999999999, 5.2481 ], [ 4.5516499999999995, 3.84433, 5.706269999999999 ], [ 0.2939, 7.26573, 6.26031 ], [ 4.0054099999999995, 11.14753, 6.448769999999999 ], [ -1.1980000000000002, 7.75369, 6.61176 ], [ 3.7606000000000006, 1.59529, 6.65687 ], [ -1.44281, 4.98913, 6.819859999999999 ], [ 2.2687099999999996, 1.10733, 7.00831 ], [ -1.98905, 10.00273, 7.562359999999999 ], [ -0.041259999999999686, 0.66214, 8.020519999999998 ], [ 1.7728999999999997, 10.55809, 8.58536 ], [ 1.8764799999999997, 0.7914700000000001, 0.03867999999999999 ], [ 4.63754, 6.84531, 0.57384 ], [ 2.47554, 3.24081, 0.69388 ], [ -0.14119, 3.9574600000000006, 1.03633 ], [ 0.63618, 10.88069, 1.4394899999999995 ], [ 5.48966, 1.37704, 1.50964 ], [ 1.90084, 5.47687, 2.09746 ], [ 3.0567999999999995, 11.635270000000002, 2.32541 ], [ -0.53202, 7.53544, 2.9132299999999995 ], [ 4.32146, 4.72229, 2.98338 ], [ 5.09883, 10.11586, 3.3865499999999997 ], [ 2.4821, 9.39921, 3.72899 ], [ 0.3201000000000002, 0.68691, 3.849029999999999 ], [ 3.0811599999999997, 6.949869999999999, 4.3842 ], [ 0.6789599999999997, 5.36693, 4.46155 ], [ 3.4400199999999996, 11.62989, 4.99672 ], [ 1.2780200000000002, 2.91759, 5.116759999999999 ], [ -1.33871, 2.20094, 5.4592 ], [ -0.5613400000000001, 7.59451, 5.86237 ], [ 4.29214, 4.78136, 5.932519999999999 ], [ 0.7033199999999996, 0.68153, 6.520339999999999 ], [ 1.8592800000000005, 6.83993, 6.748289999999999 ], [ -1.72954, 10.93976, 7.336109999999999 ], [ 3.1239399999999997, 1.43611, 7.40626 ], [ 3.90132, 8.35934, 7.80943 ], [ 1.2845799999999996, 9.07599, 8.15187 ], [ -0.8774200000000003, 5.47149, 8.27191 ], [ 1.8836400000000004, 11.525330000000002, 8.80707 ], [ 1.41842, 4.53638, 0.79786 ], [ 3.53922, 10.69478, 3.62501 ], [ 0.22090000000000012, 1.62202, 5.22074 ], [ 2.34171, 7.78042, 8.04789 ], [ 1.80969, 8.13278, 1.2641 ], [ 3.1479499999999994, 1.97438, 3.15878 ], [ 0.6121700000000001, 10.34242, 5.68697 ], [ 1.95043, 4.18402, 7.58165 ], [ 0, 0, 0 ], [ -1.1975187877169489, 6.1584, 4.422879999999999 ] ]

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

[ "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "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", "Se", "Se", "Se", "Se", "Tl", "Tl", "Tl", "Tl", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.3870967741935484, 0.4516129032258064, 0.06451612903225806, 0.06451612903225806, 0.03225806451612903 ]

[ [ 38.93348776, 0, 0.37853501 ], [ 0, 38.55300777, 0 ], [ 0.37853501, 0, 38.63394015 ] ]

-305.826

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[ [ 0.003741, -0.016563, -0.008858 ], [ 0.010415, -0.004212, -0.035217 ], [ -0.004928, -0.035938, 0.0215 ], [ -0.031292, -0.014888, -0.004956 ], [ 0.014476, 0.007509, 0.032285 ], [ 0.0309, 0.004206, -0.031415 ], [ -0.0309, 0.004206, 0.031415 ], [ -0.014476, 0.007509, -0.032285 ], [ 0.031292, -0.014888, 0.004956 ], [ 0.004928, -0.035938, -0.0215 ], [ -0.010415, -0.004212, 0.035217 ], [ -0.003741, -0.016563, 0.008858 ], [ 0.003741, 0.016563, -0.008858 ], [ 0.010415, 0.004212, -0.035217 ], [ -0.004928, 0.035938, 0.0215 ], [ -0.031292, 0.014888, -0.004956 ], [ 0.014476, -0.007509, 0.032285 ], [ 0.0309, -0.004206, -0.031415 ], [ -0.0309, -0.004206, 0.031415 ], [ -0.014476, -0.007509, -0.032285 ], [ 0.031292, 0.014888, 0.004956 ], [ 0.004928, 0.035938, -0.0215 ], [ -0.010415, 0.004212, 0.035217 ], [ -0.003741, 0.016563, 0.008858 ], [ 0.022167, 0.043206, -0.029512 ], [ 0.00685, -0.013463, 0.006407 ], [ -0.010122, 0.003372, -0.029398 ], [ -0.009284, -0.005486, 0.003643 ], [ -0.016202, 0.018037, 0.05281 ], [ 0.053994, 0.030296, 0.023123 ], [ 0.003977, -0.004437, 0.016855 ], [ -0.003977, -0.004437, -0.016855 ], [ -0.053994, 0.030296, -0.023123 ], [ 0.016202, 0.018037, -0.05281 ], [ 0.009284, -0.005486, -0.003643 ], [ 0.010122, 0.003372, 0.029398 ], [ -0.00685, -0.013463, -0.006407 ], [ -0.022167, 0.043206, 0.029512 ], [ 0.022167, -0.043206, -0.029512 ], [ 0.00685, 0.013463, 0.006407 ], [ -0.010122, -0.003372, -0.029398 ], [ -0.009284, 0.005486, 0.003643 ], [ -0.016202, -0.018037, 0.05281 ], [ 0.053994, -0.030296, 0.023123 ], [ 0.003977, 0.004437, 0.016855 ], [ -0.003977, 0.004437, -0.016855 ], [ -0.053994, -0.030296, -0.023123 ], [ 0.016202, -0.018037, -0.05281 ], [ 0.009284, 0.005486, -0.003643 ], [ 0.010122, -0.003372, 0.029398 ], [ -0.00685, 0.013463, -0.006407 ], [ -0.022167, -0.043206, 0.029512 ], [ 0.021452, -0.002777, -0.023771 ], [ -0.021452, -0.002777, 0.023771 ], [ 0.021452, 0.002777, -0.023771 ], [ -0.021452, 0.002777, 0.023771 ], [ -0.003309, 0.016038, 0.011999 ], [ 0.003309, 0.016038, -0.011999 ], [ -0.003309, -0.016038, 0.011999 ], [ 0.003309, -0.016038, -0.011999 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

062bf006dc0f2f5aba9b8b00b71568b1_14_Tl4Zn2H24Se4O28

[ "Bi", "H" ]

6

A2B

Bi2H

Bi2 H1

2

[ 1, 1, 1 ]

3

[ [ 0, 3.895621, 0 ], [ -0.63707, 0, 5.536048 ], [ 6.373624, -1.947811, 0.383017 ] ]

oqmd-3293293

[ [ 0.5007999999999998, 1.9478100000000005, 4.273049999999999 ], [ 1.7174600000000002, 1.1882089973393528e-15, 1.5872199999999983 ], [ 4.019100000000001, 1.9478100000000005, 4.331839999999997 ], [ 5.23575, -2.091850399504538e-15, 1.6460200000000018 ], [ 2.524909999999999, 1.9478100000000016, 1.4081899999999978 ], [ 3.2116499999999975, 2.4247703208075493e-16, 4.51088 ] ]

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

[ "Bi", "Bi", "Bi", "Bi", "H", "H" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 3.77162, 0, 3.34475 ], [ 0, 0.89947, 0 ], [ 3.34475, 0, 7.80091 ] ]

-20.6459

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

[ [ -0.01206, 0, -0.052213 ], [ -0.046762, 0, -0.037298 ], [ 0.046762, 0, 0.037298 ], [ 0.01206, 0, 0.052213 ], [ -0.008514, 0, 0.015776 ], [ 0.008514, 0, -0.015776 ] ]

null

pbe

false

a5b7b6ccc0488354074466b72034b95f_12_Bi4H2

[ "B", "Ho", "Mg" ]

6

A4BC

B4HoMg

B4 Ho1 Mg1

3

[ 1, 1, 1 ]

3

[ [ -1.595917364, 2.72057208, 3.77299945 ], [ 1.595917364, -2.72057208, 3.77299945 ], [ 1.595917364, 2.72057208, -3.77299945 ] ]

oqmd-8037424

[ [ -6.163364718071408e-17, 1.789, 1.9197300000000004 ], [ 1.5959199999999998, -0.93157, 1.8532700000000004 ], [ 2.663971833300204e-17, 3.65214, 1.9197300000000008 ], [ 1.5959199999999998, 0.93157, 1.85327 ], [ 0, 0, 0 ], [ 3.7974730783114876e-17, 6.904253704794402e-17, 3.773000000000001 ] ]

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

[ "B", "B", "B", "B", "Ho", "Mg" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 4.65705584, 0, 0 ], [ 0, 4.83901675, 0 ], [ 0, 0, 10.05356041 ] ]

-34.8884

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

[ [ 0, 0.004754, 0.013366 ], [ 0, 0.004754, -0.013366 ], [ 0, -0.004754, 0.013366 ], [ 0, -0.004754, -0.013366 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000421

null

pbe

true

16e9435e5f4b733da8dd1f64290067c1_71_Ho1Mg1B4

[ "Au", "Cu", "Hf" ]

4

A2BC

AuCuHf2

Au1 Cu1 Hf2

3

[ 1, 1, 1 ]

3

[ [ 2.342215, 1.352278, 3.824821 ], [ -2.342215, 1.352278, 3.824821 ], [ 0, -2.704557, 3.824821 ] ]

oqmd-4003768

[ [ -3.986002078574749e-19, -7.151395441736685e-16, 2.8686100000000008 ], [ 0, 0, 0 ], [ -7.972004157149497e-19, -1.430279088347337e-15, 5.7372200000000015 ], [ 4.061259049216338e-17, -1.3396967957854365e-15, 8.60586 ] ]

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

[ "Au", "Cu", "Hf", "Hf" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 8.67786, 0, 0 ], [ 0, 8.67786, 0 ], [ 0, 0, 8.67786 ] ]

-26.604

[ 0, 0, 0, 0 ]

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

1.99049

null

pbe

true

641e3c58673f0920b7b833d0e9eb6687_216_Hf2Cu1Au1

[ "Bi", "Pt", "Sc" ]

10

A2B2C

BiPt2Sc2

Bi1 Pt2 Sc2

3

[ 1, 1, 1 ]

3

[ [ 7.803366804, 0, 0 ], [ 0, 7.803366804, 0 ], [ 0, 0, 3.317259402 ] ]

oqmd-5991005

[ [ 0, 0, 0 ], [ 3.9016799999999994, 3.9016799999999994, 0 ], [ 4.91264, 1.01096, 0 ], [ 1.01096, 2.89073, 0 ], [ 6.79241, 4.91264, 0 ], [ 2.89073, 6.79241, 0 ], [ 2.6521199999999996, 1.24956, 1.6586299999999998 ], [ 6.55381, 2.6521199999999996, 1.6586299999999998 ], [ 1.24956, 5.15125, 1.6586299999999998 ], [ 5.15125, 6.55381, 1.6586299999999998 ] ]

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

[ "Bi", "Bi", "Pt", "Pt", "Pt", "Pt", "Sc", "Sc", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.4 ]

[ [ 5.31555034, 0, 0 ], [ 0, 5.31555034, 0 ], [ 0, 0, 4.36887792 ] ]

-67.6765

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.015568, -0.015568, 0 ], [ -0.015568, 0.015568, 0 ], [ 0.015568, -0.015568, 0 ], [ 0.015568, 0.015568, 0 ], [ -0.016151, 0.016151, 0 ], [ -0.016151, -0.016151, 0 ], [ 0.016151, 0.016151, 0 ], [ 0.016151, -0.016151, 0 ] ]

-0.022475

null

pbe

true

64c4968c7fa881d78dadaeeb272e2c0d_127_Sc4Bi2Pt4

[ "Cr", "Pb", "Tb" ]

3

ABC

CrPbTb

Cr1 Pb1 Tb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.410513, 3.410513 ], [ 3.410513, 0, 3.410513 ], [ 3.410513, 3.410513, 0 ] ]

oqmd-3146574

[ [ 0, 0, 0 ], [ 1.7052599999999978, 1.7052599999999978, 1.7052599999999978 ], [ 5.115769999999998, 5.115769999999998, 5.115769999999998 ] ]

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

[ "Cr", "Pb", "Tb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.48255, 0, 0 ], [ 0, 6.48255, 0 ], [ 0, 0, 6.48255 ] ]

-17.4612

[ 0, 0, 0 ]

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

4.94401

null

pbe

false

c95f34e93a3b0e68d6ffa9f3dd64f413_216_Tb1Cr1Pb1

[ "Cs", "Li", "O", "Pt" ]

18

A4B2C2D

Cs2Li2O4Pt

Cs2 Li2 O4 Pt1

4

[ 1, 1, 1 ]

3

[ [ 5.549536558, 0, 0 ], [ 0.779454331, 6.148948477, 0 ], [ 2.402997148, 2.17217891, 8.887339574 ] ]

oqmd-8965989

[ [ 1.4821800000000005, 1.24712, 0.13986 ], [ 2.0874500000000005, 3.94147, 2.47141 ], [ 6.644539999999999, 4.37965, 6.41593 ], [ 7.249810000000001, 7.074, 8.74748 ], [ 4.89381, 5.070529999999999, 3.76558 ], [ 2.8026599999999995, 6.52494, 3.88781 ], [ 5.929320000000001, 1.79618, 4.99953 ], [ 3.838179999999999, 3.2505999999999995, 5.12176 ], [ 4.16582, 2.28273, 0.97293 ], [ 4.08383, 6.05987, 2.3245 ], [ 5.212, 3.06388, 3.6426500000000006 ], [ 6.32105, 6.41607, 3.88857 ], [ 2.41094, 1.90506, 4.99877 ], [ 3.51999, 5.25724, 5.244690000000001 ], [ 4.64816, 2.2612499999999995, 6.56284 ], [ 4.56617, 6.038389999999999, 7.91441 ], [ 4.5461, 1.44342, 2.62635 ], [ 4.1858900000000006, 6.87771, 6.26099 ] ]

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

[ "Cs", "Cs", "Cs", "Cs", "Li", "Li", "Li", "Li", "O", "O", "O", "O", "O", "O", "O", "O", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.2222222222222222, 0.4444444444444444, 0.1111111111111111 ]

[ [ 26.12300382, 0.06598023, 0.12828436 ], [ 0.06598023, 26.50943277, 0.91145338 ], [ 0.12828436, 0.91145338, 24.7975502 ] ]

-84.4392

[ 0.011, 0.005, 0.005, 0.011, 0.005, 0.002, 0.002, 0.005, 0.4, 0.148, 0.144, 0.205, 0.205, 0.144, 0.148, 0.4, 0.837, 0.837 ]

[ [ 0.000262, -0.001463, 0.016921 ], [ 0.00272, 0.016872, -0.003222 ], [ -0.00272, -0.016872, 0.003222 ], [ -0.000262, 0.001463, -0.016921 ], [ 0.001112, 0.014249, -0.007481 ], [ 0.016398, -0.000108, 0.005701 ], [ -0.016398, 0.000108, -0.005701 ], [ -0.001112, -0.014249, 0.007481 ], [ 0.018354, 0.00815, 0.08804 ], [ 0.039886, 0.012583, 0.017624 ], [ 0.005547, 0.028225, 0.041401 ], [ 0.000447, 0.023724, -0.011623 ], [ -0.000447, -0.023724, 0.011623 ], [ -0.005547, -0.028225, -0.041401 ], [ -0.039886, -0.012583, -0.017624 ], [ -0.018354, -0.00815, -0.08804 ], [ -0.053772, -0.035259, -0.082514 ], [ 0.053772, 0.035259, 0.082514 ] ]

4.00564

null

pbe

true

769f6b292c77996472a3667dc073cc0e_2_Cs4Li4Pt2O8

[ "Cu", "Dy", "Rb", "S", "Se" ]

22

A4B3C2DE

Cu3Dy2RbSSe4

Cu3 Dy2 Rb1 S1 Se4

5

[ 1, 1, 1 ]

3

[ [ 2.042504274, -7.259629376, 0 ], [ 2.042504274, 7.259629376, 0 ], [ 0, 0, 16.917406122 ] ]

oqmd-7679546

[ [ 2.0425, -6.021620000000001, 0.4588 ], [ 2.0425, 4.8851, 4.22935 ], [ 2.0425, -6.021620000000001, 7.999900000000001 ], [ 2.0425, 6.021620000000001, 8.91751 ], [ 2.0425, -4.8851, 12.688050000000002 ], [ 2.0425, 6.021620000000001, 16.458600000000004 ], [ 2.0425, -2.79556, 1.6170100000000005 ], [ 2.0425, -2.79556, 6.841689999999999 ], [ 2.0425, 2.79556, 10.07572 ], [ 2.0425, 2.79556, 15.300390000000002 ], [ 2.0425, 0.9796000000000004, 4.22935 ], [ 2.0424999999999995, -0.9796, 12.688050000000002 ], [ 2.0425, -3.46054, 4.22935 ], [ 2.0425, 3.4605399999999995, 12.688050000000002 ], [ 2.0425, 2.411410000000001, 1.20696 ], [ 2.0425, 6.416850000000001, 2.0056800000000004 ], [ 2.0425, 6.416850000000001, 6.453020000000001 ], [ 2.0425, 2.411410000000001, 7.251739999999999 ], [ 2.0425, -2.4114100000000005, 9.66567 ], [ 2.0425, -6.41685, 10.46439 ], [ 2.0425, -6.41685, 14.91172 ], [ 2.0425, -2.4114100000000005, 15.710440000000004 ] ]

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

[ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Dy", "Dy", "Dy", "Dy", "Rb", "Rb", "S", "S", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.2727272727272727, 0.18181818181818185, 0.09090909090909093, 0.09090909090909093, 0.3636363636363637 ]

[ [ 5.44588314, 0, 0 ], [ 0, 5.88846644, 0 ], [ 0, 0, 6.06297736 ] ]

-104.237

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

[ [ 0, -0.0127, 0.008786 ], [ 0, -0.042262, 0 ], [ 0, -0.0127, -0.008786 ], [ 0, 0.0127, 0.008786 ], [ 0, 0.042262, 0 ], [ 0, 0.0127, -0.008786 ], [ 0, -0.01604, -0.007578 ], [ 0, -0.01604, 0.007578 ], [ 0, 0.01604, -0.007578 ], [ 0, 0.01604, 0.007578 ], [ 0, -0.003001, 0 ], [ 0, 0.003001, 0 ], [ 0, 0.022025, 0 ], [ 0, -0.022025, 0 ], [ 0, 0.011725, 0.005188 ], [ 0, -0.022801, -0.013118 ], [ 0, -0.022801, 0.013118 ], [ 0, 0.011725, -0.005188 ], [ 0, -0.011725, 0.005188 ], [ 0, 0.022801, -0.013118 ], [ 0, 0.022801, 0.013118 ], [ 0, -0.011725, -0.005188 ] ]

0.000696

null

pbe

true

81af221797058c409ee7b54917ebf14b_63_Rb2Dy4Cu6Se8S2

[ "C", "Mn" ]

15

A13B2

C2Mn13

C2 Mn13

2

[ 1, 1, 1 ]

3

[ [ 3.225328809, 1.862144456, 5.691185139 ], [ -3.225328809, 1.862144456, 5.691185139 ], [ 0, -3.724288912, 5.691185139 ] ]

oqmd-6024988

[ [ -2.3320807580014985e-16, -4.291134351789651e-18, 6.51958 ], [ -3.5057743070490016e-16, 3.2400242195149485e-17, 10.55398 ], [ 1.1306700000000005, 0.6527900000000001, 2.07124 ], [ -1.13067, 0.6527900000000001, 2.0712399999999995 ], [ 1.5219499999999997, 0.8787000000000004, 6.15619 ], [ -1.52195, 0.8787000000000004, 6.15619 ], [ 1.241443861793745e-16, 1.7574000000000003, 10.917370000000002 ], [ -2.0728115593712929e-19, -1.30558, 2.07124 ], [ -2.7039130843347523e-16, 2.3609915884671123e-16, 8.53678 ], [ 1.0752648119698448e-16, 1.3055800000000004, 15.00232 ], [ -6.329752272838036e-17, -1.7574000000000003, 6.1561900000000005 ], [ 1.5219499999999997, -0.8787000000000006, 10.917370000000002 ], [ -1.5219499999999997, -0.8787000000000001, 10.91737 ], [ -1.1306700000000005, -0.6527900000000001, 15.00232 ], [ 1.1306699999999992, -0.6527900000000005, 15.00232 ] ]

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

[ "C", "C", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn" ]

2024-11-01 00:00:00

[ 0.13333333333333333, 0.8666666666666667 ]

[ [ 6.78988104, 0, 0 ], [ 0, 6.78988104, 0 ], [ 0, 0, 8.34982276 ] ]

-123.583

[ -0.001, -0.001, 0.132, 0.138, 0.34, 0.367, 0.345, 0.138, -3.361, 0.138, 0.345, 0.367, 0.34, 0.132, 0.138 ]

[ [ 0, 0, 0.026841 ], [ 0, 0, -0.026841 ], [ 0.054323, 0.031363, -0.009715 ], [ -0.054323, 0.031363, -0.009715 ], [ -0.009238, -0.005333, -0.015805 ], [ 0.009238, -0.005333, -0.015805 ], [ 0, -0.010667, 0.015805 ], [ 0, -0.062726, -0.009715 ], [ 0, 0, 0 ], [ 0, 0.062726, 0.009715 ], [ 0, 0.010667, -0.015805 ], [ -0.009238, 0.005333, 0.015805 ], [ 0.009238, 0.005333, 0.015805 ], [ -0.054323, -0.031363, 0.009715 ], [ 0.054323, -0.031363, 0.009715 ] ]

-0.328082

null

pbe

false

07983a5ded28859f11a324f15ce9416e_166_Mn13C2

[ "Br", "K", "Sn" ]

10

A3BC

Br3KSn

Br3 K1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 2.203554282, -7.266342942, 0 ], [ 2.203554282, 7.266342942, 0 ], [ 0, 0, 11.045419531 ] ]

oqmd-9129324

[ [ 2.2035499999999995, -1.9841499999999992, 0.64217 ], [ 2.20355, -6.136500000000001, 2.7613499999999997 ], [ 2.2035499999999995, -1.9841499999999992, 4.880539999999999 ], [ 2.20355, 1.9841499999999992, 6.16488 ], [ 2.2035499999999995, 6.136499999999998, 8.28406 ], [ 2.20355, 1.9841499999999992, 10.40324 ], [ 2.2035499999999995, 3.6137199999999985, 2.7613499999999997 ], [ 2.20355, -3.61372, 8.28406 ], [ 0, 0, 0 ], [ 0, 0, 5.522710000000001 ] ]

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

[ "Br", "Br", "Br", "Br", "Br", "Br", "K", "K", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.2 ]

[ [ 0.4809761, 0, 0 ], [ 0, 1.09514464, 0 ], [ 0, 0, 1.42733042 ] ]

-31.9485

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

[ [ 0, -0.007757, -0.009147 ], [ 0, -0.002363, 0 ], [ 0, -0.007757, 0.009147 ], [ 0, 0.007757, -0.009147 ], [ 0, 0.002363, 0 ], [ 0, 0.007757, 0.009147 ], [ 0, -0.019382, 0 ], [ 0, 0.019382, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

9b350568e96583d7e7799fdd9df22515_63_K2Sn2Br6

[ "Gd", "Ge", "Pd" ]

3

ABC

GdGePd

Gd1 Ge1 Pd1

3

[ 1, 1, 1 ]

3

[ [ 4.445620154, 0, 0 ], [ -2.222810077, 3.850019989, 0 ], [ 0, 0, 3.575387685 ] ]

oqmd-9396102

[ [ 0, 0, 0 ], [ 2.2228100000000004, 1.2833399999999997, 1.78769 ], [ 1.2333215616520001e-17, 2.5666799999999994, 1.78769 ] ]

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

[ "Gd", "Ge", "Pd" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.11170755, 0, 0 ], [ 0, 3.11170755, 0 ], [ 0, 0, 4.18490038 ] ]

-17.332

[ 0, 0, 0 ]

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

-0.000511

null

pbe

true

1b880e148a5b5dd61b29a198b8089649_187_Gd1Ge1Pd1

[ "Cu", "Ge", "Ni", "Sr" ]

5

A2BCD

CuGe2NiSr

Cu1 Ge2 Ni1 Sr1

4

[ 1, 1, 1 ]

3

[ [ -2.125085858, 2.125085858, 5.117176471 ], [ 2.125085858, -2.125085858, 5.117176471 ], [ 2.125085858, 2.125085858, -5.117176471 ] ]

oqmd-6467092

[ [ 0, 0, 0 ], [ 3.8976583894995456e-17, 2.12509, 1.1930199999999995 ], [ -1.8306802103003582e-16, 2.1250900000000006, 3.924160000000001 ], [ 3.20875920067229e-17, -3.20875920067229e-17, 5.11718 ], [ 2.12509, 3.8976583894995456e-17, 2.55859 ] ]

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

[ "Cu", "Ge", "Ge", "Ni", "Sr" ]

2024-11-01 00:00:00

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 3.58805689, 0, 0 ], [ 0, 3.58805689, 0 ], [ 0, 0, 1.08072935 ] ]

-22.3558

[ 0, 0, 0, 0.001, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.011602 ], [ 0, 0, 0.011602 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002032

null

pbe

true

ad1dbcee698864cf8d20ede38570a57c_119_Sr1Cu1Ni1Ge2