elements listlengths 1 9 | nsites int32 1 444 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 23 | chemical_formula_descriptive stringlengths 2 34 | nelements int8 1 9 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 13 ⌀ | cartesian_site_positions listlengths 1 444 | species stringlengths 138 1.25k | species_at_sites listlengths 1 444 | last_modified stringlengths 19 19 | elements_ratios listlengths 1 9 | stress_tensor listlengths 0 3 | energy float64 -2,749.01 5.19k | magnetic_moments listlengths 0 444 | forces listlengths 0 444 | total_magnetization float64 -340.3 383 ⌀ | dos_ef float64 -14.23 392 ⌀ | functional stringclasses 1
value | cross_compatibility bool 1
class | entalpic_fingerprint stringlengths 37 62 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Br",
"C",
"Cl",
"Dy",
"I",
"Nd"
] | 10 | A2B2C2D2EF | Br2CCl2Dy2INd2 | Br2 C1 Cl2 Dy2 I1 Nd2 | 6 | [
1,
1,
1
] | 3 | [
[
8.935984663,
-1.960395291,
0
],
[
8.935984663,
1.960395291,
0
],
[
-2.007327085,
0,
8.60540405
]
] | oqmd-6116787 | [
[
14.47448,
7.182215089622051e-17,
1.3017299999999998
],
[
1.3901600000000005,
4.0135038068143704e-17,
7.303679999999999
],
[
8.93598,
1.0169365450927727e-17,
0
],
[
2.37855,
5.644063968753347e-17,
2.4541199999999996
],
[
13.48609,
1.5379558445... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cl", "attached": ... | [
"Br",
"Br",
"C",
"Cl",
"Cl",
"Dy",
"Dy",
"I",
"Nd",
"Nd"
] | 2024-11-01 00:00:00 | [
0.2,
0.1,
0.2,
0.2,
0.1,
0.2
] | [
[
1.26581955,
0,
0.04433806
],
[
0,
0.88756164,
0
],
[
0.04433806,
0,
2.40078078
]
] | -51.2879 | [
0,
0,
0,
0,
0,
-0.001,
-0.001,
0,
-0.001,
-0.001
] | [
[
-0.02103,
0,
-0.010923
],
[
0.02103,
0,
0.010923
],
[
0,
0,
0
],
[
-0.011723,
0,
-0.031946
],
[
0.011723,
0,
0.031946
],
[
0.046025,
0,
0.020937
],
[
-0.046025,
0,
-0.020937
],
[
0,
0,
0
]... | -0.012393 | null | pbe | true | f1210250780242696b47f9a6d7fc9ed0_12_Nd2Dy2C1I1Br2Cl2 |
[
"Ba",
"Cl",
"Ir",
"Mg",
"Nb",
"O"
] | 24 | A12B6C2D2EF | Ba6Cl2IrMgNb2O12 | Ba6 Mg1 Nb2 Ir1 Cl2 O12 | 6 | [
1,
1,
1
] | 3 | [
[
3.02960993,
-5.24743833,
0
],
[
3.02960993,
5.24743833,
0
],
[
0,
0,
15.07893429
]
] | agm005257374 | [
[
3.02960993,
1.7491461449829222,
5.471503645186961
],
[
3.02960993,
1.7491461449829222,
11.966549366308772
],
[
3.02960993,
-1.7491461449829222,
9.60743064481304
],
[
3.02960993,
-1.7491461449829222,
14.009989995285986
],
[
3.02960993,
1.74914... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Mg", "attached": ... | [
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Mg",
"Nb",
"Nb",
"Ir",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.25,
0.08333333333333333,
0.041666666666666664,
0.041666666666666664,
0.08333333333333333,
0.5
] | [
[
0.48619175,
0,
0
],
[
0,
0.48619175,
0
],
[
0,
0,
0.6112903
]
] | -161.594057 | [
0,
-0.002,
0,
0,
0,
-0.002,
0,
0,
0,
0.63,
0,
0,
0.049,
0.006,
0.006,
0.006,
0.006,
0.049,
0.006,
0.049,
0.049,
0.049,
0.006,
0.049
] | [
[
0,
0,
-0.00187987
],
[
0,
0,
-0.00074998
],
[
0,
0,
0.00187987
],
[
0,
0,
-0.00170768
],
[
0,
0,
0.00170768
],
[
0,
0,
0.00074998
],
[
0,
0,
0
],
[
0,
0,
-0.00112569
],
[
0,
0,
... | 1.048608 | 5.32139 | pbe | true | 8a60a1c2492c59dddd2b380d681ef2a0_164_Ba6Mg1Nb2Ir1Cl2O12 |
[
"C",
"Cl",
"H",
"N",
"S",
"Se"
] | 76 | A8B4C2D2E2F | C2Cl2H8N4S2Se | H32 C8 Se4 S8 N16 Cl8 | 6 | [
1,
1,
1
] | 3 | [
[
8.62953683,
0.14084559,
0
],
[
-4.10854321,
7.55714386,
0
],
[
0,
0,
16.47226536
]
] | agm003280360 | [
[
4.322420595411439,
3.5855563061716187,
10.180140679881736
],
[
6.567613044588559,
0.4042840088283813,
1.9440079998817346
],
[
0.19857302458855952,
4.112433143828381,
6.292124680118266
],
[
-2.0466194245885596,
7.2937054411716185,
14.528257360118266
],
... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "C", "attached": n... | [
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"Se",
"Se",
"Se",
"Se",
"S",... | 2023-11-16 06:57:59 | [
0.10526315789473684,
0.10526315789473684,
0.42105263157894735,
0.21052631578947367,
0.10526315789473684,
0.05263157894736842
] | [
[
0.8421744,
0.03309625,
0
],
[
0.0330963,
0.31337112,
0
],
[
0,
0,
0.28952056
]
] | -400.021317 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0... | [
[
-0.00121885,
-0.00271609,
-0.00603772
],
[
0.00121885,
0.00271609,
-0.00603772
],
[
0.00121885,
0.00271609,
0.00603772
],
[
-0.00121885,
-0.00271609,
0.00603772
],
[
-0.00083884,
-0.00195091,
0.00039991
],
[
0.00083884,
0.0019... | 0 | 0 | pbe | true | 86a993a5e693fab4ec36ef2d954ab732_14_H32C8Se4S8N16Cl8 |
[
"Ca",
"Cu",
"O",
"Pb",
"Sr",
"Y"
] | 64 | A32B12C8D8E3F | CaCu12O32Pb8Sr8Y3 | Ca1 Cu12 O32 Pb8 Sr8 Y3 | 6 | [
1,
1,
1
] | 3 | [
[
-5.40725454,
5.45740219,
0.01187975
],
[
-5.40338279,
-5.45353737,
0.03335773
],
[
-5.47170416,
-0.0292627,
15.96343288
]
] | mp-1218823 | [
[
-5.467953907488396,
-0.035685805546107105,
12.473548204227036
],
[
-10.87245840443386,
-0.03519766856193067,
12.457405523269658
],
[
-5.409883085566141,
0.009799788561929337,
3.5512648367303403
],
[
-10.814387582511603,
0.01028792554610699,
3.53512215577... | [{"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":... | [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Ca",
"Y",
"Y",
"Y",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
... | 2019-01-12 19:55:43 | [
0.015625,
0.1875,
0.5,
0.125,
0.125,
0.046875
] | [
[
7.31972084,
0.07306468,
-0.29880093
],
[
0.07306517,
6.73236209,
0.11713943
],
[
-0.29880166,
0.11713932,
9.7998434
]
] | -380.018417 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0... | [
[
-0.02226031,
0.00106657,
0.04860768
],
[
-0.02341421,
0.00408461,
0.00313869
],
[
0.02341421,
-0.00408461,
-0.00313869
],
[
0.02226031,
-0.00106657,
-0.04860768
],
[
-0.02180949,
-0.03726101,
0.00974469
],
[
-0.02542369,
-0.03... | 0 | 4.471553 | pbe | true | e7a6b6f74ea57f2b3fcaa5012c4a0557_2_Sr8Ca1Y3Cu12Pb8O32 |
[
"Mo"
] | 8 | A | Mo | Mo8 | 1 | [
1,
1,
1
] | 3 | [
[
1.53320158,
4.89402247,
0.01414895
],
[
-1.53320158,
4.89402247,
0.01414895
],
[
0,
3.92059908,
8.78449072
]
] | agm005243537 | [
[
5.796805350385626e-17,
10.303908936391679,
8.329335071450005
],
[
2.7141731271527193e-17,
3.4047350836083217,
0.48345354854999445
],
[
-6.723275421371966e-19,
3.448680742203728,
7.250982671018598
],
[
4.7862291423115264e-17,
10.259963277796274,
1.5618059... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}] | [
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo"
] | 2023-11-16 06:57:59 | [
1
] | [
[
10.293318,
0,
0
],
[
0,
9.71905,
0.18159218
],
[
0,
0.1815922,
10.33117
]
] | -83.542485 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00252479,
-0.00296625
],
[
0,
-0.00252479,
0.00296625
],
[
0,
-0.00959851,
-0.00523697
],
[
0,
0.00959851,
0.00523697
],
[
0,
0.01670577,
0.00859279
],
[
0,
-0.01670577,
-0.00859279
],
[
0,
-0.01215777,
... | 0.000003 | 7.278297 | pbe | true | 72fe26874c031f3afebc06c0a264396c_12_Mo8 |
[
"Sb"
] | 8 | A | Sb | Sb8 | 1 | [
1,
1,
1
] | 3 | [
[
7.31652576,
0,
0
],
[
0,
7.31652576,
0
],
[
0,
0,
6.07752791
]
] | agm004456609 | [
[
4.026309075080842,
1.5913314025494047,
0
],
[
4.026309075080842,
5.7251943574505955,
3.038763955
],
[
3.2902166849191588,
1.5913314025494047,
3.038763955
],
[
3.2902166849191588,
5.7251943574505955,
0
],
[
5.7251943574505955,
3.29021668491915... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
1
] | [
[
0.2620268,
0,
0
],
[
0,
0.2620268,
0
],
[
0,
0,
0.29028672
]
] | -31.598201 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00568583,
0.00085659,
0
],
[
-0.00568583,
-0.00085659,
0
],
[
0.00568583,
0.00085659,
0
],
[
0.00568583,
-0.00085659,
0
],
[
-0.00085659,
0.00568583,
0
],
[
-0.00085659,
-0.00568583,
0
],
[
0.00085659,
0.005... | 0 | 2.614143 | pbe | true | 563d3f43ec92f7d0b9b7d6225e039924_124_Sb8 |
[
"Si"
] | 2 | A | Si | Si2 | 1 | [
1,
1,
1
] | 3 | [
[
2.67854826,
0,
0
],
[
-1.33927413,
2.31969083,
0
],
[
0,
0,
4.62264978
]
] | agm005284632 | [
[
-1.3392741362673731e-8,
1.5464605610656361,
1.155662445
],
[
1.3392741433927413,
0.7732302689343639,
3.466987335
]
] | [{"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
1
] | [
[
1.7626406,
0,
0
],
[
0,
1.7626406,
0
],
[
0,
0,
0.9579024
]
] | -9.856206 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 0.360524 | pbe | true | 123c2500ea5dc823bbb7e97654bab8c0_194_Si2 |
[
"Th"
] | 1 | A | Th | Th1 | 1 | [
1,
1,
1
] | 3 | [
[
3.48541749,
0,
0
],
[
-1.16180583,
3.28608312,
0
],
[
-1.16180583,
-1.64304156,
2.84583147
]
] | agm005263858 | [
[
0,
0,
0
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Th"
] | 2023-11-16 06:57:59 | [
1
] | [
[
0.5120752,
0,
0
],
[
0,
0.5120752,
0
],
[
0,
0,
0.5120752
]
] | -7.247436 | [
0
] | [
[
0,
0,
0
]
] | 0 | 2.332886 | pbe | true | 18fe1fb4c87b357544084690ec7e61cf_229_Th1 |
[
"Ac",
"Tb"
] | 5 | A4B | Ac4Tb | Ac4 Tb1 | 2 | [
1,
1,
1
] | 3 | [
[
5.18237056,
-4e-8,
1.93472218
],
[
2.59118683,
6.18424118,
0.9673579
],
[
0.42825048,
0.00000263,
6.76102033
]
] | agm005544190 | [
[
1.7271484345185242,
1.2006601504290297,
3.2817871805429526
],
[
4.762441631653139,
3.7137941474494824,
3.0595485937000815
],
[
6.474659435481475,
4.98358361957097,
6.381313229457048
],
[
3.43936623834686,
2.4704496225505173,
6.603551816299919
],
[
... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}] | [
"Ac",
"Ac",
"Ac",
"Ac",
"Tb"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
0.93354994,
-7.4e-7,
0.01759889
],
[
9e-7,
0.8864103,
-0.00000231
],
[
0.01759889,
0.0000021,
0.89297885
]
] | -20.830574 | [
0,
0,
0,
0,
0
] | [
[
-0.00111579,
0.0001204,
0.00298877
],
[
-0.00004211,
-0.00319026,
0.0001128
],
[
0.00111579,
-0.0001204,
-0.00298877
],
[
0.00004211,
0.00319026,
-0.0001128
],
[
0,
0,
0
]
] | 0 | 9.768758 | pbe | true | ad2b1cab6d174f6f25b9014df79cff07_87_Ac4Tb1 |
[
"Ag",
"Cl"
] | 12 | AB | AgCl | Ag6 Cl6 | 2 | [
1,
1,
1
] | 3 | [
[
14.29644232,
0.01464688,
0
],
[
-0.00538214,
4.0768681,
0
],
[
0,
0,
18.89580225
]
] | agm2000023596 | [
[
1.2460604330873473,
2.761043139621154,
8.699572935989519
],
[
13.045000033379715,
1.330471432984974,
8.699572747031498
],
[
8.393152215623164,
3.3642701750262693,
8.718718351787242
],
[
5.897907965076515,
0.7272442749808781,
8.71871816282922
],
[
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.91965914,
-0.00562754,
0
],
[
-0.00562754,
0.921345,
0
],
[
0,
0,
-0.21583962
]
] | -32.251851 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00196765,
0.00052482,
-0.00261699
],
[
0.00196765,
-0.00052482,
-0.00261699
],
[
-0.00190541,
-0.00106875,
-0.00438363
],
[
0.00190541,
0.00106875,
-0.00438363
],
[
0,
0,
0.00306943
],
[
0,
0,
0.00191397
],
[
0.... | -0 | 0 | pbe | true | 544eddb425bfdacf0227b72957789886_3_Ag6Cl6 |
[
"Ag",
"Cs"
] | 4 | A3B | AgCs3 | Cs3 Ag1 | 2 | [
1,
1,
1
] | 3 | [
[
6.50922376,
0,
0
],
[
0,
6.50922376,
0
],
[
0,
0,
6.50922376
]
] | agm001190482 | [
[
0,
3.25461188,
3.25461188
],
[
3.25461188,
0,
3.25461188
],
[
3.25461188,
3.25461188,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
"Cs",
"Cs",
"Ag"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
0.47281763,
0,
0
],
[
0,
0.47281763,
0
],
[
0,
0,
0.47281763
]
] | -4.887899 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000377 | 1.668123 | pbe | true | 803b1847da12a682430808484f206eec_221_Cs3Ag1 |
[
"Ag",
"N"
] | 20 | A3B2 | Ag3N2 | Ag12 N8 | 2 | [
1,
1,
1
] | 3 | [
[
8.94300692,
0,
0
],
[
-4.47150346,
7.74487118,
0
],
[
0,
0,
18.60640951
]
] | agm2000045034 | [
[
-2.041341312307366,
6.341815273748755,
10.285289936333676
],
[
0.0000010284457956930989,
2.806110031182118,
10.285289936333676
],
[
2.0413404180066737,
6.3418169776204145,
10.285289936333676
],
[
6.512843788576604,
1.4030542023795851,
10.285289936333676
... | [{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
0.05952275,
0,
0
],
[
0,
0.05952275,
0
],
[
0,
0,
-0.33911783
]
] | -82.694803 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00082057,
0.00047376,
0.0016228
],
[
0,
-0.00094751,
0.0016228
],
[
0.00082057,
0.00047376,
0.0016228
],
[
0.00082057,
-0.00047376,
0.0016228
],
[
-0.00082057,
-0.00047376,
0.0016228
],
[
0,
0.00094751,
0.0016228
],
... | -0.000147 | 6.840156 | pbe | true | 91bc14c263124c2f10e5570d7fadb0f1_183_Ag12N8 |
[
"Al",
"Cl"
] | 6 | A5B | AlCl5 | Al1 Cl5 | 2 | [
1,
1,
1
] | 3 | [
[
7.51158928,
-0.07664327,
-1.3320743
],
[
6.7851626,
3.22357197,
-1.3320743
],
[
-1.67073577,
-0.36775391,
8.31378471
]
] | agm003202056 | [
[
13.261058799470835,
2.918957177879275,
-1.3998579983264965
],
[
8.22989991363019,
1.8115239331441422,
3.7825080415139603
],
[
5.122762958375244,
1.1275966664390626,
1.2282253925654176
],
[
4.3385322542509135,
0.9549757683600768,
6.612548516411187
],
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.8333333333333334
] | [
[
-0.17677653,
0.00693943,
-0.06887424
],
[
0.00693943,
-0.20677546,
-0.01516025
],
[
-0.0688742,
-0.01516024,
-0.00321122
]
] | -18.514643 | [
0,
0,
0,
0,
0,
0
] | [
[
0.00439315,
0.000967,
0.00118246
],
[
-0.00208794,
-0.00045959,
-0.00438917
],
[
0.00443832,
0.00097694,
-0.00411279
],
[
0.00072569,
0.00015973,
0.00574278
],
[
-0.00616283,
-0.00135653,
-0.00362658
],
[
-0.00130639,
-0.00028... | 0 | 0 | pbe | true | ead6c0c3afd49076080f807c730407c6_8_Al1Cl5 |
[
"Al",
"Mn"
] | 6 | A2B | AlMn2 | Mn4 Al2 | 2 | [
1,
1,
1
] | 3 | [
[
4.09243742,
0,
0
],
[
-2.04621871,
3.54415477,
0
],
[
0,
0,
5.02476094
]
] | agm002134936 | [
[
-2.0462187104852298e-8,
2.362769858480516,
3.3399668374259415
],
[
2.0462187304621873,
1.181384911519484,
1.6847941025740585
],
[
0,
0,
2.51238047
],
[
0,
0,
0
],
[
-2.0462187104852298e-8,
2.362769858480516,
0.872627118549476
],
[
... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Mn",
"Mn",
"Mn",
"Mn",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
3.1498888,
0,
0
],
[
0,
3.1498888,
0
],
[
0,
0,
3.4257054
]
] | -44.770389 | [
1.54,
1.54,
1.175,
1.589,
-0.042,
-0.042
] | [
[
0,
0,
0.00680067
],
[
0,
0,
-0.00680067
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00215471
],
[
0,
0,
0.00215471
]
] | 5.869187 | 6.612731 | pbe | true | 21fc2a2a74151b25554c859c145948a5_164_Mn4Al2 |
[
"Al",
"O"
] | 16 | AB | AlO | Al8 O8 | 2 | [
1,
1,
1
] | 3 | [
[
7.89481214,
0,
0
],
[
0,
7.89481214,
0
],
[
0,
0,
2.95247863
]
] | agm004460500 | [
[
3.3057957926558994,
2.07198105128794,
0
],
[
4.589016347344101,
5.82283108871206,
0
],
[
5.82283108871206,
3.3057957926558994,
0
],
[
2.07198105128794,
4.589016347344101,
0
],
[
7.253201862655899,
6.01938712128794,
1.476239315
],
[
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.984189,
-1e-8,
0
],
[
1e-8,
0.984189,
0
],
[
0,
0,
0.47888187
]
] | -102.592445 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00068015,
-0.00222303,
0
],
[
-0.00068015,
0.00222303,
0
],
[
0.00222303,
0.00068015,
0
],
[
-0.00222303,
-0.00068015,
0
],
[
0.00068015,
-0.00222303,
0
],
[
-0.00068015,
0.00222303,
0
],
[
0.00222303,
0.0006... | -0.000061 | 3.743254 | pbe | true | 1077af973f71ecadcea9b0fd2b947c81_87_Al8O8 |
[
"Al",
"Pr"
] | 20 | A3B2 | Al2Pr3 | Pr12 Al8 | 2 | [
1,
1,
1
] | 3 | [
[
7.77871509,
0,
0
],
[
0,
8.60951313,
0
],
[
0,
0,
8.60951313
]
] | agm003287515 | [
[
1.9446787725,
0,
4.304756565
],
[
5.834036317500001,
0,
4.304756565
],
[
1.9446787725,
4.304756565,
0
],
[
5.834036317500001,
4.304756565,
0
],
[
0,
3.024023213473379,
3.024023213473379
],
[
0,
5.585489916526621,
5.5854899... | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
0.30095598,
0,
0
],
[
0,
0.21912923,
0
],
[
0,
0,
0.21912923
]
] | -92.680662 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00015739,
0.00015739
],
[
0,
-0.00015739,
-0.00015739
],
[
0,
-0.00015739,
0.00015739
],
[
0,
0.00015739,
-0.00015739
],
[
0,... | 0.002315 | 32.41199 | pbe | true | 1610b1dc9008b822d29ea13bda7d390e_136_Pr12Al8 |
[
"Al",
"Rh"
] | 4 | AB | AlRh | Al2 Rh2 | 2 | [
1,
1,
1
] | 3 | [
[
2.85315073,
0,
0
],
[
-1.42657536,
2.47090101,
0
],
[
0,
0,
8.3675602
]
] | agm004010524 | [
[
0,
0,
4.0835504516027274
],
[
1.4265753809324202,
0.8236336617636633,
6.375899798397271
],
[
0,
0,
8.25140005579156
],
[
1.4265753809324202,
0.8236336617636633,
2.20805019420844
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Rh",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
7.8507314,
0,
0
],
[
0,
7.8507314,
0
],
[
0,
0,
7.7408533
]
] | -23.717056 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00069106
],
[
0,
0,
-0.00069106
],
[
0,
0,
-0.00757238
],
[
0,
0,
0.00757238
]
] | 0.00003 | 4.601264 | pbe | true | 7095907638b76cf6e8d26c0601af354b_164_Al2Rh2 |
[
"Al",
"Ru"
] | 7 | A6B | AlRu6 | Al1 Ru6 | 2 | [
1,
1,
1
] | 3 | [
[
6.79052645,
0.00007154,
0
],
[
-3.39542757,
5.88062089,
0
],
[
0,
0,
15
]
] | agm2000129917 | [
[
-3.2868999999933943e-12,
1.176131332e-7,
7.5
],
[
1.2508248377827678,
4.642689759235512,
7.5
],
[
-1.251065658400797,
4.642645641571408,
7.5
],
[
-0.00007472940925138869,
2.4759670401166898,
7.5
],
[
3.395173677314516,
3.404725389884026,
... | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.8571428571428571
] | [
[
1.4348232,
-0.00002498,
0
],
[
-0.00002498,
1.4347687,
0
],
[
0,
0,
-0.21231079
]
] | -46.225177 | [
-0.014,
0.838,
0.838,
0.838,
0.838,
0.838,
0.838
] | [
[
0,
0,
0
],
[
0.00611079,
0.00352812,
0
],
[
-0.00611099,
0.00352799,
0
],
[
2e-7,
-0.00705612,
0
],
[
-2e-7,
0.00705612,
0
],
[
0.00611099,
-0.00352799,
0
],
[
-0.00611079,
-0.00352812,
0
]
] | 5.470902 | 13.786028 | pbe | true | e53e3f5a510ec9acf315ed91f5d091f7_191_Al1Ru6 |
[
"Al",
"Si"
] | 12 | AB | AlSi | Al6 Si6 | 2 | [
1,
1,
1
] | 3 | [
[
12.20194305,
0,
0
],
[
0,
4.24142999,
0
],
[
0,
0,
4.68749462
]
] | agm004469565 | [
[
9.981825380171767,
1.7350122880708696,
3.6205616883058953
],
[
8.321089194828234,
2.5064177019291307,
1.2768143783058956
],
[
2.2201176698282343,
1.7350122880708696,
3.6205616883058953
],
[
3.880853855171766,
2.5064177019291307,
1.2768143783058956
],
... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.74941176,
0,
0
],
[
0,
0.8063878,
0
],
[
0,
0,
0.50096846
]
] | -51.718659 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00304837,
-0.00287737,
-0.00152441
],
[
0.00304837,
0.00287737,
-0.00152441
],
[
0.00304837,
-0.00287737,
-0.00152441
],
[
-0.00304837,
0.00287737,
-0.00152441
],
[
0,
-0.00071696,
0.0012961
],
[
0,
0.00071696,
0.001296... | 0.000009 | 3.340187 | pbe | true | bc442c4f60f67ad71aa4eeffb3471bda_31_Al6Si6 |
[
"Al",
"Tm"
] | 12 | A2B | AlTm2 | Tm8 Al4 | 2 | [
1,
1,
1
] | 3 | [
[
5.02766198,
0,
0
],
[
0,
6.47121358,
0
],
[
0,
0,
9.31079382
]
] | agm002135654 | [
[
3.770746485,
1.202767517485058,
8.64411779861139
],
[
1.256915495,
5.268446062514942,
0.6666760213886119
],
[
3.770746485,
4.438374307485058,
5.322072931388612
],
[
1.256915495,
2.032839272514942,
3.9887208886113883
],
[
3.770746485,
0.181162... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Al",
"Al",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
-0.22976187,
0,
0
],
[
0,
0.13398412,
0
],
[
0,
0,
0.83695763
]
] | -54.33159 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00181205,
-0.00867178
],
[
0,
-0.00181205,
0.00867178
],
[
0,
0.00181205,
0.00867178
],
[
0,
-0.00181205,
-0.00867178
],
[
0,
0.01152253,
-0.01823222
],
[
0,
-0.01152253,
0.01823222
],
[
0,
0.01152253,
... | 0 | 9.787012 | pbe | true | 3d7a638d457a8e89801f2a67d532e74e_62_Tm8Al4 |
[
"As",
"Co"
] | 3 | A2B | As2Co | Co1 As2 | 2 | [
1,
1,
1
] | 3 | [
[
4.086334,
0,
0
],
[
0,
4.086334,
0
],
[
0,
0,
2.978705
]
] | agm004209195 | [
[
0,
2.043167,
1.4893525
],
[
2.043167,
0,
1.4893525
],
[
0,
0,
0
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"As",
"As",
"Co"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
0.80020434,
0,
0
],
[
0,
0.80020434,
0
],
[
0,
0,
1.1023659
]
] | -15.75145 | [
-0.002,
-0.002,
0.108
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.098147 | 2.710987 | pbe | true | 5f80dc06abe4845cd05335c702ff00ef_123_Co1As2 |
[
"Al",
"Y"
] | 3 | A2B | AlY2 | Y2 Al1 | 2 | [
1,
1,
1
] | 3 | [
[
-1.87057169,
2.80339152,
4.11729322
],
[
1.87057169,
-2.80339152,
4.11729322
],
[
1.87057169,
2.80339152,
-4.11729322
]
] | agm005420621 | [
[
1.8705716900000002,
-2.220446049250313e-16,
2.4117513584118435
],
[
2.220446049250313e-16,
2.80339152,
1.7055418615881561
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Al"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
1.1711856,
0,
0
],
[
0,
1.1948578,
0
],
[
0,
0,
1.3425438
]
] | -16.781842 | [
0,
0,
0
] | [
[
0,
0,
-0.00335001
],
[
0,
0,
0.00335001
],
[
0,
0,
0
]
] | -0.000002 | 2.931826 | pbe | true | 2be86b8139f22d4fdb0ddd588b3c0221_71_Y2Al1 |
[
"As",
"Ga"
] | 6 | AB | AsGa | Ga3 As3 | 2 | [
1,
1,
1
] | 3 | [
[
5.7713494,
0,
0
],
[
0,
4.01820563,
0
],
[
0,
0,
19.44992066
]
] | agm2000005498 | [
[
3.4260423929448898,
1.7728660367012357,
11.949911441992734
],
[
3.426070845697432,
1.7621530584890364,
7.499990740582638
],
[
2.307962278779036,
1.7675368111203353,
9.724979001923835
],
[
4.808520777806918,
3.7823479292203697,
11.425381119153691
],
[... | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"As",
"As",
"As",
"Ga",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.5580112,
0,
0
],
[
0,
0.52363324,
-0.08621021
],
[
0,
-0.08618481,
-0.1085561
]
] | -22.564797 | [
0,
0,
0,
0,
0,
0
] | [
[
0.01951961,
-0.00422621,
0.004156
],
[
0.01951961,
0.00422621,
-0.004156
],
[
-0.00323528,
0,
0
],
[
-0.02865217,
-0.00227854,
-0.0163656
],
[
-0.02865217,
0.00227854,
0.0163656
],
[
0.02150039,
0,
0
]
] | 0 | 0.967217 | pbe | true | 283b7021cd9a779a17219dcc511c4888_3_Ga3As3 |
[
"As",
"Y"
] | 2 | AB | AsY | Y1 As1 | 2 | [
1,
1,
1
] | 3 | [
[
3.6157808,
0.00837059,
0
],
[
-0.98433584,
3.47922747,
0
],
[
0,
0,
3.77791195
]
] | agm004221723 | [
[
1.31572248,
1.7437990300000001,
1.888955975
],
[
0,
0,
0
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"As"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
1.8290386,
0.11564699,
0
],
[
0.11564699,
1.8950545,
0
],
[
0,
0,
1.4534152
]
] | -13.406207 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.527758 | pbe | true | 67961f5b66aeccc875d0220b61aea422_65_Y1As1 |
[
"As",
"I"
] | 8 | AB | AsI | As4 I4 | 2 | [
1,
1,
1
] | 3 | [
[
9.23844214,
0,
0
],
[
0,
9.23844214,
0
],
[
0,
0,
5.47590028
]
] | agm004468566 | [
[
8.426820423744907,
0.8116217162550924,
0
],
[
3.8075993537449073,
3.8075993537449073,
2.73795014
],
[
5.430842786255092,
5.430842786255092,
2.73795014
],
[
0.8116217162550924,
8.426820423744907,
0
],
[
5.980972245425913,
5.980972245425913,
... | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"As",
"As",
"As",
"As",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.16297564,
0,
0
],
[
0,
0.16297564,
0
],
[
0,
0,
0.08194427
]
] | -23.49578 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00436851,
-0.00436851,
0
],
[
0.00436851,
0.00436851,
0
],
[
-0.00436851,
-0.00436851,
0
],
[
-0.00436851,
0.00436851,
0
],
[
-0.00164146,
-0.00164146,
0
],
[
-0.00164146,
0.00164146,
0
],
[
0.00164146,
-0.00... | -0.000003 | -0.037228 | pbe | true | 7ba424422032da85e0de138f3abd3894_136_As4I4 |
[
"As",
"Si"
] | 5 | A3B2 | As3Si2 | Si2 As3 | 2 | [
1,
1,
1
] | 3 | [
[
1.82519997,
-3.16133909,
0
],
[
1.82519997,
3.16133909,
0
],
[
0,
0,
8.29811768
]
] | agm005407587 | [
[
1.82519997,
-1.0537797177422605,
1.645529266101697
],
[
1.82519997,
1.0537797177422608,
6.652588413898304
],
[
0,
0,
0
],
[
1.82519997,
-1.0537797177422605,
5.363074867264006
],
[
1.82519997,
1.0537797177422608,
2.9350428127359947
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Si",
"Si",
"As",
"As",
"As"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
0.50876844,
0,
0
],
[
0,
0.50876844,
0
],
[
0,
0,
0.06587829
]
] | -23.971873 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00235331
],
[
0,
0,
0.00235331
],
[
0,
0,
0
],
[
0,
0,
0.00542181
],
[
0,
0,
-0.00542181
]
] | 0 | 2.060932 | pbe | true | 662cae0161cabb425a0b7e117eb78f97_164_Si2As3 |
[
"As",
"Zn"
] | 7 | A4B3 | As4Zn3 | Zn3 As4 | 2 | [
1,
1,
1
] | 3 | [
[
4.04342825,
0.00182205,
0
],
[
6.06236362,
6.95229748,
0
],
[
0,
0,
19.39697698
]
] | agm2000115608 | [
[
4.8923015683164195,
3.747320150850186,
11.914853999305382
],
[
4.897378492959915,
1.2550133281348068,
7.517877040422314
],
[
4.894129371219952,
5.345213548862402,
9.971185740117576
],
[
2.870979409367899,
2.1994642719257427,
11.40295982404262
],
[
... | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"As",
"As",
"As",
"As",
"Zn",
"Zn",
"Zn"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.42857142857142855
] | [
[
0.42838445,
0.01007453,
0.04535144
],
[
0.01007458,
0.43674952,
-0.00328929
],
[
0.04535135,
-0.00328936,
-0.00919287
]
] | -21.844614 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00154024,
-0.00048439,
-0.00171099
],
[
-0.00355085,
-0.00042032,
-0.00223972
],
[
-0.00321794,
-0.00082257,
0.0008206
],
[
0.00445858,
0.0001737,
-0.00223369
],
[
0.00627429,
0.00222594,
-0.00421109
],
[
-0.00603182,
-0.002... | -0.000001 | 0.353179 | pbe | true | 5ec2ba00b740157f83f399d36693f541_8_Zn3As4 |
[
"Au",
"Cd"
] | 11 | A7B4 | Au4Cd7 | Cd7 Au4 | 2 | [
1,
1,
1
] | 3 | [
[
4.30394463,
0,
0
],
[
0,
7.08827728,
-4.09241839
],
[
0,
-0.00000523,
8.18482737
]
] | agm005537211 | [
[
0,
6.634677964966386,
-3.115014135691084e-7
],
[
2.151972315,
1.3434577816536684,
2.3269367717747373
],
[
0,
3.7709381701622626,
1.6533804660111753
],
[
0,
3.770940283138171,
-1.6533772872734105
],
[
2.151972315,
1.343455525420476,
5.8578... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.36363636363636365,
0.6363636363636364
] | [
[
7.193867,
0,
0
],
[
0,
7.069821,
-0.00000921
],
[
0,
-0.00000921,
7.069808
]
] | -20.342614 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00312392,
0
],
[
0,
0.0032488,
0.00562709
],
[
0,
0.00156196,
-0.00270539
],
[
0,
0.00156196,
0.00270539
],
[
0,
0.00324881,
-0.0056271
],
[
0,
-0.00649761,
0
],
[
0,
0,
0
],
[
0,
0.000376... | 0 | 4.401182 | pbe | true | 590550ee27c36bf267c585602884abcf_187_Cd7Au4 |
[
"Au",
"I"
] | 4 | A3B | AuI3 | Au1 I3 | 2 | [
1,
1,
1
] | 3 | [
[
4.18974027,
0,
0
],
[
0,
9.88923875,
0
],
[
0,
0,
15
]
] | agm2000005555 | [
[
2.0280741114130545,
0.2694191570562125,
7.5
],
[
2.028082700380608,
6.514021983932276,
7.5
],
[
2.0280485539974076,
3.391714884181963,
7.5
],
[
4.122839879982929,
8.336334259181964,
7.5
]
] | [{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"I",
"I",
"I",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
0.19697288,
0,
0
],
[
0,
0.15972817,
0
],
[
0,
0,
-0.05042621
]
] | -7.712464 | [
0,
0,
0,
0
] | [
[
0,
0.00297443,
0
],
[
0,
-0.00297443,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 2.736511 | pbe | true | 5e37ff829709f75f259fb2712ca3a9b9_47_Au1I3 |
[
"Au",
"Mg"
] | 3 | A2B | Au2Mg | Mg1 Au2 | 2 | [
1,
1,
1
] | 3 | [
[
2.94921452,
-0.0172476,
0
],
[
-3.00184045,
2.93659939,
0
],
[
0,
0,
18.74024015
]
] | agm2000124614 | [
[
1.47460726,
-0.0086238,
9.370120075
],
[
-0.02631296500000002,
1.459675895,
7.500000026828049
],
[
-0.02631296500000002,
1.459675895,
11.240240123171954
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Mg",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
1.7222179,
-0.02612884,
0
],
[
-0.02612882,
1.7539321,
0
],
[
0,
0,
-0.14135887
]
] | -8.691496 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.0025187
],
[
0,
0,
0.0025187
]
] | 0 | 0.771455 | pbe | true | 5b00854aea160c709f388c9cffd3bd7e_47_Mg1Au2 |
[
"Au",
"Mn"
] | 5 | A3B2 | Au2Mn3 | Mn3 Au2 | 2 | [
1,
1,
1
] | 3 | [
[
10.64877126,
-1.46343598,
-0.02545258
],
[
10.64877126,
1.46343598,
-0.02545258
],
[
10.45369519,
0,
2.50177514
]
] | agm005418609 | [
[
3.40352026673172,
-5.795315455464589e-18,
0.2627168655358338
],
[
15.875618854999999,
0,
1.22543499
],
[
28.34771744326828,
1.0937129630311233e-16,
2.188153114464166
],
[
9.345853307623807,
6.659971170830658e-18,
0.7214040447287777
],
[
22.405384... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Mn",
"Mn",
"Mn",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
6.004935,
0,
0.07853767
],
[
0,
4.987472,
0
],
[
0.07853767,
0,
4.9935346
]
] | -33.086977 | [
3.405,
-2.855,
3.405,
0.049,
0.049
] | [
[
-0.00573687,
0,
-0.00044283
],
[
0,
0,
0
],
[
0.00573687,
0,
0.00044283
],
[
-0.00095497,
0,
-0.00007371
],
[
0.00095497,
0,
0.00007371
]
] | 4.253084 | 3.157301 | pbe | true | 22e3b1a3c05ad24b312ee516e5dfa34d_166_Mn3Au2 |
[
"Au",
"Pd"
] | 11 | A6B5 | Au5Pd6 | Pd6 Au5 | 2 | [
1,
1,
1
] | 3 | [
[
15.9792063,
-0.05162369,
0
],
[
-7.97470597,
4.65180141,
0
],
[
0,
0,
15
]
] | agm2000118782 | [
[
-1.4998134880488636,
3.288999381179138,
7.5
],
[
9.234476144492858,
3.2543873195766566,
7.5
],
[
5.147484234205636,
0.9112723813858667,
7.5
],
[
3.8454403434301683,
3.271754312188386,
7.5
],
[
13.137486051657959,
0.9724147401535865,
7.5
... | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Au",
"Au",
"Au",
"Au",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.45454545454545453,
0.5454545454545454
] | [
[
1.3513843,
0.00457054,
0
],
[
0.00457049,
1.3835979,
0
],
[
0,
0,
-0.17190255
]
] | -38.43678 | [
0.015,
0.022,
0.029,
0.017,
0.029,
0.228,
0.172,
0.172,
0.287,
0.228,
0.197
] | [
[
-0.00062566,
0.00380286,
0
],
[
-0.00183569,
0.00172925,
0
],
[
0.00195288,
-0.0016469,
0
],
[
0.00016641,
0.00287061,
0
],
[
-0.0021804,
-0.00281498,
0
],
[
-0.00052803,
-0.00300391,
0
],
[
0.00018769,
-0.0009... | 1.439843 | 23.883045 | pbe | true | d1d60eae00268610dad88bb3198fe180_38_Pd6Au5 |
[
"Au",
"S"
] | 6 | A2B | Au2S | Au4 S2 | 2 | [
1,
1,
1
] | 3 | [
[
5.57152537,
0.00446081,
0
],
[
1.31078694,
7.10840517,
0
],
[
0,
0,
16.77316472
]
] | agm2000007830 | [
[
1.1476171762303036,
2.181817111835562,
9.27328262985432
],
[
1.1932638674529399,
1.0002171101376072,
7.500117920841645
],
[
2.7957764175256243,
3.7618869409480244,
8.803166549593572
],
[
3.775752008348227,
6.182217209531383,
8.105209838115645
],
[
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"S",
"S",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
0.7805574,
0.02817503,
-0.00989326
],
[
0.02817507,
0.82046294,
-0.01469509
],
[
-0.00989324,
-0.01469506,
-0.16606523
]
] | -20.074635 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00259768,
-0.00439745,
-0.00507734
],
[
-0.00044431,
-0.00039521,
0.0055244
],
[
-0.00231206,
0.00150136,
-0.00102485
],
[
0.00358107,
-0.00368074,
-0.00022862
],
[
0.00058712,
0.00119717,
0.00109972
],
[
0.00118586,
0.0057... | -0 | -0.083143 | pbe | true | 2e13385eac5c47ce593c877b330c397c_2_Au4S2 |
[
"Au",
"Tl"
] | 10 | A3B2 | Au2Tl3 | Tl6 Au4 | 2 | [
1,
1,
1
] | 3 | [
[
0,
6.98041354,
10.65952332
],
[
1.75132376,
0,
10.65952332
],
[
1.75132376,
6.98041354,
0
]
] | agm005508298 | [
[
1.457373664138205,
8.85527597190333,
12.979235780279948
],
[
1.457373664138205,
5.105551108096669,
8.33981085972005
],
[
2.333035544138205,
12.34548274190333,
13.66957251972005
],
[
2.333035544138205,
8.595757878096668,
18.30899744027995
],
[
3.1... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
5.3664913,
0,
0
],
[
0,
4.911208,
0
],
[
0,
0,
4.813393
]
] | -27.077893 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00161098,
-0.00033882,
0.00100739
],
[
0.00161098,
0.00033882,
-0.00100739
],
[
0.00161098,
-0.00033882,
-0.00100739
],
[
0.00161098,
0.00033882,
0.00100739
],
[
-0.00533878,
0,
0
],
[
-0.00533878,
0,
0
],
[
0.00... | 0 | 3.461691 | pbe | true | bfccb3fb8ae9427f108df0d4e73797da_43_Tl6Au4 |
[
"B",
"Cs"
] | 4 | AB | BCs | Cs2 B2 | 2 | [
1,
1,
1
] | 3 | [
[
6.11901187,
0,
0
],
[
-3.05950594,
5.29921973,
0
],
[
0,
0,
6.49352326
]
] | agm004468002 | [
[
-3.392839304361918e-8,
3.5328131709973993,
1.623380815
],
[
3.0595059639283924,
1.7664065590026008,
4.870142445
],
[
-3.392839304361918e-8,
3.5328131709973993,
4.870142445
],
[
3.0595059639283924,
1.7664065590026008,
1.623380815
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
"Cs",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-0.07273997,
0,
0
],
[
0,
-0.07273997,
0
],
[
0,
0,
2.2852552
]
] | -6.408199 | [
0.076,
0.076,
0.619,
0.619
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.010111 | 8.758464 | pbe | true | 294925ef5b160fc782d040a4f5c3f39d_194_Cs2B2 |
[
"B",
"Fe"
] | 6 | A2B | BFe2 | Fe4 B2 | 2 | [
1,
1,
1
] | 3 | [
[
4.14800964,
0.00556703,
0
],
[
-1.99255801,
3.63809394,
0
],
[
-1.07772582,
-1.82183049,
3.56727567
]
] | agm003201682 | [
[
1.535142986060428,
-0.9081299098349018,
2.9718166689013445
],
[
-0.4574171760604282,
2.7299603898349023,
0.5954590010986553
],
[
1.590222562428797,
1.5186568442446027,
1.783637835
],
[
-0.5124967524287964,
0.30317363575539713,
1.783637835
],
[
1.... | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Fe",
"Fe",
"Fe",
"Fe",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
13.668194,
-0.18810911,
0
],
[
-0.18810911,
13.461485,
0
],
[
0,
0,
13.779472
]
] | -49.067396 | [
1.911,
1.911,
1.911,
1.911,
-0.12,
-0.12
] | [
[
0,
0,
0.00159629
],
[
0,
0,
-0.00159629
],
[
-0.0013739,
0.00081275,
0
],
[
0.0013739,
-0.00081275,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.322273 | 4.334907 | pbe | true | 2c92fa1eb6e1724237a0e0f832277acf_140_Fe4B2 |
[
"B",
"Ir"
] | 12 | A2B | BIr2 | B4 Ir8 | 2 | [
1,
1,
1
] | 3 | [
[
5.50215946,
0.02471018,
-0.00001348
],
[
-1.47284323,
5.30121463,
-0.00001366
],
[
-2.01467099,
-2.66297883,
5.11316741
]
] | agm002137734 | [
[
-2.2611102464427395,
3.513172754017808,
2.826965258379726
],
[
3.259464021849236,
1.4303553715396622,
0.2704163884796008
],
[
0.5083668480409439,
1.4180208738147753,
2.2861689838802604
],
[
-1.5246700916516336,
0.8625449510324278,
4.842727352029469
],
... | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
"B",
"B",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
0.9720307,
-0.9290588,
-0.04477213
],
[
-0.9290589,
0.3645282,
0.02796162
],
[
-0.04477218,
0.02796143,
-4.4405565
]
] | -98.718157 | [
0,
0,
0,
0,
-0.001,
0.001,
0.001,
-0.001,
0,
-0.001,
0,
0
] | [
[
0.01760223,
0.00938695,
0.01006239
],
[
0.00347715,
0.01785117,
0.00865064
],
[
0.00396297,
0.01845166,
-0.00921934
],
[
0.0166716,
0.00924925,
-0.00892868
],
[
-0.01633893,
0.02780868,
0.01350275
],
[
0.02892026,
-0.01299578,... | -0.000472 | 12.448691 | pbe | true | d346ee5963e48870e46fd0a3cc21d776_43_B4Ir8 |
[
"B",
"Tc"
] | 20 | A4B | B4Tc | B4 Tc1 | 2 | [
1,
1,
1
] | 3 | [
[
5.293975,
0,
0
],
[
-2.646987,
4.584689,
0
],
[
0,
0,
6.493127
]
] | oqmd-1928154 | [
[
-1.758149999999999,
3.0452399999999984,
-0.000017000000000465322
],
[
1.7581500000000003,
3.0452399999999984,
-0.000017000000000465322
],
[
1.777670000000001,
0,
0
],
[
3.5163100000000003,
0,
0
],
[
-0.8888350000000002,
1.5394500000000015,
... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"Tc",
"Tc",
"Tc",
"Tc"
] | 2024-11-01 00:00:00 | [
0.8,
0.2
] | [
[
1.61918,
0,
0
],
[
0,
1.61931,
0
],
[
0,
0,
1.32764
]
] | -140.933 | [
0.004,
0.002,
0.002,
0.002,
0.004,
0.002,
0.004,
0.005,
0.002,
0.002,
0.004,
0.004,
0.002,
0.002,
0.005,
0.005,
0.559,
0.314,
0.558,
0.313
] | [
[
0.005002,
-0.008946,
0.000072
],
[
-0.005002,
-0.008946,
0.000072
],
[
0.009722,
0,
0
],
[
-0.009722,
0,
0
],
[
-0.005002,
0.008946,
-0.000072
],
[
0.005002,
0.008946,
-0.000072
],
[
0,
0.000055,
-0.069124
... | 1.94706 | null | pbe | true | 684b86a3172e99ffdc2cccedbe6e2a2d_194_Tc4B16 |
[
"Ba",
"Bi"
] | 6 | A5B | BaBi5 | Ba1 Bi5 | 2 | [
1,
1,
1
] | 3 | [
[
2.4535537,
4.24967897,
6e-8
],
[
2.12874226,
-1.22902991,
8.76459461
],
[
4.40151659,
-2.54121641,
0.55419647
]
] | mp-1228008 | [
[
0,
0,
0
],
[
5.051824329188651,
-0.08355243575104065,
3.259307889306116
],
[
4.374777016079651,
3.140460279708782,
2.9745672683316577
],
[
3.9319882208113484,
0.5629850857510406,
6.059483250693884
],
[
4.609035533920348,
-2.6610276297087823,
... | [{"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"]}] | [
"Ba",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2019-01-13 03:46:23 | [
0.16666666666666666,
0.8333333333333334
] | [
[
1.37118,
0.26363133,
0.32767775
],
[
0.26363133,
1.67559477,
-0.18918482
],
[
0.32767758,
-0.18918473,
1.98418932
]
] | -22.798014 | [
0,
0.001,
-0.001,
0.001,
-0.001,
0
] | [
[
0,
0,
0
],
[
0.00753571,
-0.00435074,
-0.06591474
],
[
-0.02598281,
0.01500118,
-0.04704517
],
[
-0.00753571,
0.00435074,
0.06591474
],
[
0.02598281,
-0.01500118,
0.04704517
],
[
0,
0,
0
]
] | 0 | 5.116532 | pbe | true | 9a43570f946e3f1cc019e186cf56ec64_10_Ba1Bi5 |
[
"Ba",
"Cu"
] | 16 | AB | BaCu | Ba8 Cu8 | 2 | [
1,
1,
1
] | 3 | [
[
9.44623122,
0,
0
],
[
0,
9.44623122,
0
],
[
0,
0,
6.10062643
]
] | agm004445741 | [
[
2.736045706882675,
8.556867983863127,
0
],
[
6.710185513117324,
0.8893632361368731,
0
],
[
0.8893632361368731,
2.736045706882675,
0
],
[
8.556867983863127,
6.710185513117324,
0
],
[
7.459161316882676,
3.8337523738631267,
3.050313215
],
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-1.8759738,
-2e-7,
0
],
[
2e-7,
-1.8759738,
0
],
[
0,
0,
-1.4527059
]
] | -46.415221 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00118886,
0.00027029,
0
],
[
-0.00118886,
-0.00027029,
0
],
[
-0.00027029,
0.00118886,
0
],
[
0.00027029,
-0.00118886,
0
],
[
0.00118886,
0.00027029,
0
],
[
-0.00118886,
-0.00027029,
0
],
[
-0.00027029,
0.001... | -0.000061 | 13.444998 | pbe | true | 786ff294f366cced5b215de3e148ff78_87_Ba8Cu8 |
[
"Ba",
"F"
] | 4 | A3B | Ba3F | Ba3 F1 | 2 | [
1,
1,
1
] | 3 | [
[
4.32058943,
1e-8,
0
],
[
1.2e-7,
4.32058909,
0
],
[
0,
0,
20.5694057
]
] | agm2000126792 | [
[
1.2e-15,
4.32058909e-8,
13.069405654884617
],
[
1.2e-15,
4.32058909e-8,
7.499999839421326
],
[
2.160294731794107,
2.160294593205891,
10.284703055694058
],
[
1.6320589069999998e-7,
4.320588960382327,
10.28470285
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Ba",
"Ba",
"Ba",
"F"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
0.10871132,
0,
0
],
[
0,
0.1087113,
0
],
[
0,
0,
-0.30540884
]
] | -11.942258 | [
0.06,
0.06,
0.175,
0.02
] | [
[
0,
0,
-0.00448139
],
[
0,
0,
0.00448139
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.725791 | 3.488185 | pbe | true | ed17d049708ca5d7aaa1ac47ee5c1bfa_123_Ba3F1 |
[
"Ba",
"Hg"
] | 6 | A5B | Ba5Hg | Ba5 Hg1 | 2 | [
1,
1,
1
] | 3 | [
[
3.91456928,
-6.78023288,
0
],
[
3.91456928,
6.78023288,
0
],
[
0,
0,
7.45754601
]
] | agm005467953 | [
[
3.91456928,
2.2600776718682196,
0
],
[
3.91456928,
-2.260077671868219,
0
],
[
1.95728464,
-3.39011644,
3.728773005
],
[
1.95728464,
3.39011644,
3.728773005
],
[
3.91456928,
0,
3.728773005
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}] | [
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Hg"
] | 2023-11-16 06:57:59 | [
0.8333333333333334,
0.16666666666666666
] | [
[
0.47902983,
0,
0
],
[
0,
0.47902983,
0
],
[
0,
0,
0.50752646
]
] | -8.000278 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000411 | 9.479663 | pbe | true | d7cdf8fc62e444035b34945e80c12cb3_191_Ba5Hg1 |
[
"Ba",
"Ge"
] | 10 | A3B2 | Ba3Ge2 | Ba6 Ge4 | 2 | [
1,
1,
1
] | 3 | [
[
4.37506087,
0,
0
],
[
0,
12.35072848,
0
],
[
0,
0,
20.46586199
]
] | agm2000112502 | [
[
0.0026822623181796,
9.708373859643094,
9.61029623375065
],
[
4.372378563931212,
2.642354496849621,
9.610296438409272
],
[
2.184848128931212,
3.533009619643095,
10.85556555159073
],
[
2.1902127410687884,
8.817718860356907,
10.85556555159073
],
[
0... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}] | [
"Ge",
"Ge",
"Ge",
"Ge",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
0.39179853,
0,
0
],
[
0,
0.08658286,
0
],
[
0,
0,
-0.06573223
]
] | -32.444866 | [
-0.002,
-0.002,
-0.002,
-0.002,
-0.039,
-0.039,
-0.039,
-0.039,
-0.034,
-0.034
] | [
[
0.00026615,
0.01556912,
-0.02144104
],
[
-0.00026615,
-0.01556912,
-0.02144104
],
[
-0.00026615,
0.01556912,
0.02144104
],
[
0.00026615,
-0.01556912,
0.02144104
],
[
-0.0016155,
-0.00237645,
-0.00542413
],
[
0.0016155,
0.00237... | -0.78563 | 5.242964 | pbe | true | 823771ee8700e05fafcf26c2db29d257_18_Ba6Ge4 |
[
"Ba",
"S"
] | 16 | AB | BaS | Ba8 S8 | 2 | [
1,
1,
1
] | 3 | [
[
19.59653483,
0,
0
],
[
-9.79826741,
16.97109699,
0
],
[
0,
0,
8.42865196
]
] | agm1000019413 | [
[
0.9589329192616334,
10.852603788026203,
2.002320505426913
],
[
6.531365838694238,
5.772653302425088,
8.325936698608578
],
[
8.725186449952405,
9.20945029768651,
7.308225607760386
],
[
6.757006905985931,
7.197908259782345,
4.197151674479784
],
[
6... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-0.03206696,
0.017209,
0.00855932
],
[
0.017209,
-0.03034199,
0.002083
],
[
0.00855932,
0.002083,
-0.00272546
]
] | -73.251989 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.005,
0.002,
0.04,
0.001,
0,
0,
0
] | [
[
0.00023455,
0.00179856,
0.00259486
],
[
-0.00445447,
0.00015125,
0.00156152
],
[
0.00200525,
0.00170389,
0.00135855
],
[
-0.00292734,
-0.00009773,
-0.00143716
],
[
0.00163043,
-0.00141556,
-0.00024303
],
[
-0.0028224,
-0.00141... | 0.091727 | 0 | pbe | true | eec97f11e76fc70a2582ee4246523d1a_1_Ba8S8 |
[
"Be",
"Ta"
] | 4 | A3B | Be3Ta | Ta1 Be3 | 2 | [
1,
1,
1
] | 3 | [
[
4.46274806,
0.01451994,
0
],
[
-1.49655095,
4.20436277,
0
],
[
0,
0,
2.52943008
]
] | agm004068806 | [
[
-0.748275475,
2.102181385,
1.26471504
],
[
2.23137403,
0.00725997,
1.26471504
],
[
1.483098555,
2.109441355,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Be",
"Be",
"Ta"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
-1.1267099,
-0.03472937,
0
],
[
-0.03472937,
-1.1516888,
0
],
[
0,
0,
-0.6522993
]
] | -21.834701 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000014 | 1.720245 | pbe | true | f135fa19f8e6dcdaed80fc30af878187_65_Ta1Be3 |
[
"Ba",
"Se"
] | 12 | AB | BaSe | Ba6 Se6 | 2 | [
1,
1,
1
] | 3 | [
[
20.8065283,
0,
0
],
[
-10.40326415,
18.01898207,
0
],
[
0,
0,
4.74460254
]
] | agm1000018565 | [
[
10.805914686477639,
7.673919939605724,
2.4578582678565244
],
[
4.050253207949506,
10.556996712566278,
0.0865601491715568
],
[
1.6874715526169746,
7.2177766160965025,
2.4586035974695335
],
[
-0.40265053647763743,
10.345062130394275,
0.08555699785652461
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-0.53130364,
0.00530989,
0
],
[
0.0053099,
-0.01154094,
0
],
[
0,
0,
0.14346421
]
] | -51.843493 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00111155,
-0.00310555,
-0.00019846
],
[
-0.00047961,
0.00035125,
-0.00055216
],
[
0.00036454,
-0.0023052,
0.0003782
],
[
0.00111155,
0.00310555,
-0.00019846
],
[
0.00047961,
-0.00035125,
-0.00055216
],
[
-0.00036454,
0.0023... | 0.000001 | 0 | pbe | true | 986b81c099d65eed9993dec590edacdb_11_Ba6Se6 |
[
"Ba",
"Tl"
] | 8 | AB | BaTl | Ba4 Tl4 | 2 | [
1,
1,
1
] | 3 | [
[
5.91152353,
0,
0
],
[
0,
7.51707981,
0.18107529
],
[
0,
-2.85299393,
6.95698949
]
] | agm002138351 | [
[
4.4336426475,
0.3088327430488045,
2.647304731036568
],
[
1.4778808825,
4.355253136951196,
4.490760048963432
],
[
1.4778808825,
2.30042116732789,
1.3459801095369837
],
[
4.4336426475,
2.363664712672111,
5.792084670463016
],
[
1.4778808825,
0.7... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Tl",
"Tl",
"Tl",
"Tl",
"Ba",
"Ba",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
1.3435973,
0,
0
],
[
0,
1.3739588,
-0.38348055
],
[
0,
-0.38348055,
1.0376382
]
] | -20.395282 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.0140824,
-0.00795412
],
[
0,
-0.0140824,
0.00795412
],
[
0,
-0.01293995,
0.00970256
],
[
0,
0.01293995,
-0.00970256
],
[
0,
0.00496393,
-0.00324348
],
[
0,
-0.00496393,
0.00324348
],
[
0,
-0.00995403,
... | -0 | 3.042301 | pbe | true | ab0ad19badca9c1f37582e6d48ede4b3_63_Ba4Tl4 |
[
"Be",
"P"
] | 4 | A3B | Be3P | Be3 P1 | 2 | [
1,
1,
1
] | 3 | [
[
4.25958673,
0.0053747,
0
],
[
1.73376502,
3.89077972,
0
],
[
-2.99667624,
-1.94807745,
2.31711755
]
] | agm003811289 | [
[
0,
0,
0
],
[
0.8668823274999999,
1.9453897399999998,
1.158558775
],
[
2.9966758749999998,
1.94807721,
0
],
[
2.1297931825,
0.0026872299999999294,
1.158558775
]
] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"Be",
"Be",
"Be"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
-0.11971247,
-0.06052149,
0
],
[
-0.06052149,
-0.06595763,
0
],
[
0,
0,
-0.02661384
]
] | -15.551082 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.375609 | pbe | true | b5d29ccab3b8e57f3fa1d97bd72d5ecf_139_Be3P1 |
[
"Be",
"Ru"
] | 9 | A2B | BeRu2 | Be3 Ru6 | 2 | [
1,
1,
1
] | 3 | [
[
2.9662372,
-5.13767353,
0
],
[
2.9662372,
5.13767353,
0
],
[
0,
0,
3.59108827
]
] | agm005504874 | [
[
2.9662372,
1.7125578775844903,
0
],
[
2.9662372,
-1.7125578775844905,
0
],
[
0,
0,
1.795544135
],
[
0.74259733470814,
-1.2862163113518235,
0
],
[
0.74259733470814,
1.2862163113518235,
0
],
[
4.44727973058372,
-2.17492021126318... | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Be",
"Be",
"Be",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
0.8428336,
0,
0
],
[
0,
0.8428336,
0
],
[
0,
0,
0.15942562
]
] | -66.10617 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00093655,
0.00162216,
0
],
[
-0.00093655,
-0.00162216,
0
],
[
0.0018731,
0,
0
],
[
0.00048707,
-0.00084363,
0
],
[
0.00048707,
0.00084363,
0
],
... | 0.000186 | 9.783391 | pbe | true | 27d0dbb44c78e805077e84033f2f49fa_189_Be3Ru6 |
[
"Bi",
"Cd"
] | 2 | AB | BiCd | Cd1 Bi1 | 2 | [
1,
1,
1
] | 3 | [
[
4.38561299,
0,
0
],
[
2.1928065,
3.79805226,
0
],
[
2.1928065,
1.26601742,
3.58083802
]
] | agm001192112 | [
[
4.385612995,
2.53203484,
1.79041901
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Bi",
"Cd"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
2.5009954,
0,
0
],
[
0,
2.5009954,
0
],
[
0,
0,
2.5009954
]
] | -4.536179 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 1.540535 | pbe | true | c0893c056a485a21cbc9e353e55eee3c_225_Cd1Bi1 |
[
"Bi",
"S"
] | 2 | AB | BiS | Bi1 S1 | 2 | [
1,
1,
1
] | 3 | [
[
4.20530231,
0,
0
],
[
2.10265115,
3.64189863,
0
],
[
2.10265115,
1.21396621,
3.43361496
]
] | agm001192187 | [
[
0,
0,
0
],
[
4.205302305,
2.42793242,
1.71680748
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"S",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.02669937,
0,
0
],
[
0,
0.02669937,
0
],
[
0,
0,
0.02669937
]
] | -8.139914 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 1.889665 | pbe | true | 48652a17d3fedc02db741e2b9edd9f21_225_Bi1S1 |
[
"Bi",
"F"
] | 32 | AB | BiF | Bi16 F16 | 2 | [
1,
1,
1
] | 3 | [
[
8.31971113,
0,
0
],
[
0,
10.56364975,
0
],
[
0,
0,
8.21041312
]
] | agm004445261 | [
[
2.5761304961674565,
0,
0
],
[
5.7435806338325435,
0,
0
],
[
7.823508416332544,
7.9227373125,
2.05260328
],
[
4.656058278667456,
7.9227373125,
2.05260328
],
[
2.5761304961674565,
5.281824875,
4.10520656
],
[
5.7435806338325435,
... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.7467779,
0,
0
],
[
0,
0.98994815,
0
],
[
0,
0,
0.9299205
]
] | -135.190846 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00508632,
0,
0
],
[
0.00508632,
0,
0
],
[
0.00508632,
0,
0
],
[
-0.00508632,
0,
0
],
[
-0.00508632,
0,
0
],
[
0.00508632,
0,
0
],
[
0.00508632,
0,
0
],
[
-0.00508632,
0,
0
],
[
-0... | 0 | 4.788927 | pbe | true | 753097d125654356d4a6290fa98ba18c_70_Bi16F16 |
[
"Bi",
"Mg"
] | 12 | A2B | BiMg2 | Bi4 Mg8 | 2 | [
1,
1,
1
] | 3 | [
[
11.56865973,
0,
-0.80350595
],
[
0,
3.57576297,
0
],
[
-2.43982187,
0,
7.77629659
]
] | mp-978260 | [
[
1.862170594663294,
1.787881485,
7.24973199166009
],
[
3.533337621056986,
0,
5.0657292368356694
],
[
-0.18882962605698597,
1.787881485,
2.308814378164331
],
[
1.4823374003367065,
0,
0.12481162333991018
],
[
7.646500459663294,
0,
6.84797901... | [{"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"]}] | [
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2017-05-30 22:15:06 | [
0.3333333333333333,
0.6666666666666666
] | [] | -29.236136 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 4.797138 | pbe | true | d8da8965d09a47cce8f941baff7af782_12_Mg8Bi4 |
[
"Bi",
"P"
] | 18 | AB | BiP | Bi9 P9 | 2 | [
1,
1,
1
] | 3 | [
[
11.31508539,
0,
0
],
[
-5.65754269,
9.79915139,
0
],
[
0,
0,
18.51195598
]
] | agm2000047138 | [
[
5.004100814238071,
1.5249864676288327,
10.154768995784481
],
[
7.492352305652732,
3.571194991242002,
10.154768995784481
],
[
4.476157997481118,
4.702979730280555,
10.154768995784481
],
[
-1.181373382232867,
5.096171659719445,
10.154768995784481
],
[
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.04222374,
0,
0
],
[
0,
0.04222374,
0
],
[
0,
0,
-0.04873775
]
] | -76.520449 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00012925,
0.00316609,
0.00217293
],
[
-0.00267729,
-0.00169498,
0.00217293
],
[
0.00280654,
-0.00147111,
0.00217293
],
[
0.00280654,
0.00147111,
0.00217293
],
[
-0.00012925,
-0.00316609,
0.00217293
],
[
-0.00267729,
0.00169... | -0.000001 | 8.203798 | pbe | true | 78dcca8f7118c1673ac7b08435794dc3_157_Bi9P9 |
[
"Bi",
"Pb"
] | 30 | A11B4 | Bi4Pb11 | Bi8 Pb22 | 2 | [
1,
1,
1
] | 3 | [
[
6.60788612,
-0.000001,
-1e-8
],
[
-0.0000019,
12.173408,
-0.00000105
],
[
-9.8e-7,
-0.00000105,
12.17340695
]
] | agm005536661 | [
[
6.607885295575372,
1.833005802526667,
6.687084294668021
],
[
-0.0000020555753722,
10.340400147473334,
5.486321595331979
],
[
3.303940616142998,
11.573025777340074,
7.919709692993248
],
[
3.3039426238570018,
0.6003801726599255,
4.253696197006753
],
[
... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.26666666666666666,
0.7333333333333333
] | [
[
3.8663392,
-0.00000118,
-3.1e-7
],
[
-0.00000118,
3.8197083,
-6.6e-7
],
[
-3.1e-7,
-6.6e-7,
3.8197076
]
] | -111.095486 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00053041,
0.00323447
],
[
0,
0.00053041,
-0.00323447
],
[
0,
-0.00323447,
-0.0005304
],
[
0,
0.00323447,
0.0005304
],
[
0,
0.0005304,
0.00323447
],
[
0,
-0.0005304,
-0.00323447
],
[
0,
0.00323447,
-0.... | 0 | 16.101553 | pbe | true | f72da97ebe753b6a6766e9e4ba6c10ff_136_Bi8Pb22 |
[
"Bi",
"Sb"
] | 8 | AB | BiSb | Bi4 Sb4 | 2 | [
1,
1,
1
] | 3 | [
[
7.14474474,
0,
0
],
[
0,
7.14474474,
0
],
[
0,
0,
7.14474474
]
] | agm004456700 | [
[
0,
0,
0
],
[
0,
3.57237237,
3.57237237
],
[
3.57237237,
0,
3.57237237
],
[
3.57237237,
3.57237237,
0
],
[
1.786186185,
1.786186185,
1.786186185
],
[
1.786186185,
5.358558555,
5.358558555
],
[
5.358558555,
1.786... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Bi",
"Bi",
"Bi",
"Bi",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.2139378,
0,
0
],
[
0,
0.2139378,
0
],
[
0,
0,
0.2139378
]
] | -30.173322 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 | 3.624131 | pbe | true | a80907eaf4a8a5145c17c55324012027_216_Bi4Sb4 |
[
"Br",
"La"
] | 4 | A3B | BrLa3 | La3 Br1 | 2 | [
1,
1,
1
] | 3 | [
[
7.47592322,
0.04864488,
-0.01726433
],
[
4.59672214,
5.89592577,
0.01726427
],
[
-5.45323298,
-4.15645862,
2.97962979
]
] | agm003799627 | [
[
0,
0,
0
],
[
4.504573264314844,
-0.33384131011445817,
1.4811827126389592
],
[
6.03632268,
2.972285325,
-2.9999999999821836e-8
],
[
2.114839115685155,
2.121953340114458,
1.498447017361041
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Br",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
2.2143943,
-0.04473671,
-0.03524953
],
[
-0.04473671,
2.2832205,
0.07159165
],
[
-0.03524953,
0.07159165,
2.3769717
]
] | -18.293584 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00211546,
0.00104165,
0
],
[
0,
0,
0
],
[
-0.00211546,
-0.00104165,
0
]
] | 0.000016 | 4.673034 | pbe | true | 05fb59616efd26b47eeee37f6afb3497_71_La3Br1 |
[
"Br",
"K"
] | 12 | AB | BrK | K6 Br6 | 2 | [
1,
1,
1
] | 3 | [
[
8.86524221,
-2e-8,
0
],
[
2.9e-7,
8.86524257,
0
],
[
0,
0,
20.33128013
]
] | agm2000039617 | [
[
1.3133178249650277,
5.7459390610245675,
10.954991647094383
],
[
7.551924763687394,
3.1193034889754325,
10.954991850407186
],
[
3.1193035996099487,
1.3133176832978344,
10.954991647094383
],
[
5.7459389003900485,
7.551924778049739,
10.954991850407186
],
... | [{"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"]}] | [
"K",
"K",
"K",
"K",
"K",
"K",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.30186257,
1e-8,
0
],
[
1e-8,
0.3018626,
0
],
[
0,
0,
-0.2884598
]
] | -34.077881 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.113,
0.113
] | [
[
-0.00147038,
-0.00147038,
-0.00025834
],
[
0.00147038,
0.00147038,
-0.00025834
],
[
0.00147038,
-0.00147038,
-0.00025834
],
[
-0.00147038,
0.00147038,
-0.00025834
],
[
0,
0,
-0.0009957
],
[
0,
0,
-0.0009957
],
[
-0... | 0.359911 | 0 | pbe | true | c865fd375081e84dced131e5549587ff_100_K6Br6 |
[
"Br",
"Mn"
] | 4 | A3B | Br3Mn | Mn1 Br3 | 2 | [
1,
1,
1
] | 3 | [
[
3.68041851,
0,
0
],
[
0,
7.19931156,
1.17405051
],
[
0,
4.653259,
5.6212196
]
] | agm004380246 | [
[
0,
1.435858826597222,
0.824265853571575
],
[
1.840209255,
8.889427920000001,
5.0964525824999996
],
[
0,
4.490426453402778,
2.573369201428425
],
[
1.840209255,
2.96314264,
1.6988175275
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Br",
"Br",
"Br",
"Mn"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
0.20162742,
0,
0
],
[
0,
0.22639258,
0.05053631
],
[
0,
0.05053624,
0.1337698
]
] | -16.504245 | [
-0.013,
0.036,
-0.013,
3.743
] | [
[
0,
0.0077284,
0.00467476
],
[
0,
0,
0
],
[
0,
-0.0077284,
-0.00467476
],
[
0,
0,
0
]
] | 3.996938 | 2.151569 | pbe | true | 22ff40bc291ea769a616c855986426c5_65_Mn1Br3 |
[
"Br",
"Li"
] | 8 | AB | BrLi | Li4 Br4 | 2 | [
1,
1,
1
] | 3 | [
[
9.41011419,
0,
0
],
[
-4.70505709,
8.14939794,
0
],
[
0,
0,
19.30824704
]
] | agm2000044591 | [
[
6.981446338363589,
0,
8.427040397804749
],
[
-3.4907231654722506,
6.046109883399914,
8.427040397804749
],
[
1.214333927108662,
2.103288056600087,
8.427040397804749
],
[
0,
0,
12.173135160497049
],
[
7.481226348501827,
0,
10.63794783021240... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Br",
"Br",
"Br",
"Br",
"Li",
"Li",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.38132477,
0,
0
],
[
0,
0.38132477,
0
],
[
0,
0,
-0.19881591
]
] | -23.681067 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00125323,
0,
0.00539253
],
[
-0.00062661,
0.00108533,
0.00539253
],
[
-0.00062661,
-0.00108533,
0.00539253
],
[
0,
0,
-0.00477075
],
[
0.00308715,
0,
-0.00326371
],
[
-0.00154357,
0.00267355,
-0.00326371
],
[
-0.... | 0 | 0 | pbe | true | 4520fab4b839ad84657d0c309f18f931_157_Li4Br4 |
[
"Br",
"Te"
] | 8 | AB | BrTe | Te4 Br4 | 2 | [
1,
1,
1
] | 3 | [
[
6.86933945,
0.08807955,
0
],
[
-5.03444804,
8.32516762,
0
],
[
0,
0,
18.62918833
]
] | agm2000121657 | [
[
-1.2239895434263894,
3.8384761639157654,
9.325311164462482
],
[
2.141435248426389,
0.36814742108423476,
9.303877351829401
],
[
-0.30654382007747616,
8.045099833048237,
9.303877351829401
],
[
3.0588810724642643,
4.574770923713354,
9.3253109781706
],
[... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Te",
"Te",
"Te",
"Te",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.2928901,
0.07627927,
0
],
[
0.07627936,
0.08994414,
0
],
[
0,
0,
-0.03587725
]
] | -20.375308 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0037298,
0.00043049,
0.00007689
],
[
0.0037298,
-0.00043049,
-0.00007689
],
[
-0.0037298,
0.00043049,
-0.00007689
],
[
0.0037298,
-0.00043049,
0.00007689
],
[
0.00334688,
0.00218406,
-0.00224486
],
[
-0.00334688,
-0.0021840... | 0 | -0.0001 | pbe | true | 52545a29e74a5a117ca5c04155ecaa9f_13_Te4Br4 |
[
"Br",
"Tl"
] | 24 | A2B | Br2Tl | Br16 Tl8 | 2 | [
1,
1,
1
] | 3 | [
[
8.15679674,
0,
0
],
[
0,
10.79106457,
0
],
[
0,
0,
10.90624042
]
] | mp-27398 | [
[
4.030430042867343,
0.46988395742316597,
7.436367135110963
],
[
4.030430042867343,
4.925648327576834,
8.922993494889036
],
[
8.204765067132659,
5.865416242423166,
8.922993494889036
],
[
8.204765067132659,
10.321180612576834,
7.436367135110963
],
[
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl"
] | 2014-02-26 12:40:14 | [
0.6666666666666666,
0.3333333333333333
] | [
[
0.09702952,
0,
0
],
[
0,
0.09442145,
0
],
[
0,
0,
-0.01264113
]
] | -60.808988 | [] | [
[
0.00382745,
-0.00372296,
-0.00315439
],
[
0.00382745,
0.00372296,
0.00315439
],
[
-0.00382745,
-0.00372296,
0.00315439
],
[
-0.00382745,
0.00372296,
-0.00315439
],
[
-0.00382745,
0.00372296,
0.00315439
],
[
-0.00382745,
-0.003... | null | -0.684216 | pbe | true | 49d182fdc8ede9a8d39864559aee176a_52_Tl8Br16 |
[
"Br",
"Zr"
] | 5 | A4B | Br4Zr | Zr1 Br4 | 2 | [
1,
1,
1
] | 3 | [
[
5.58333876,
0,
0
],
[
-2.79166938,
4.8353132,
0
],
[
0,
0,
20.73647344
]
] | agm2000042225 | [
[
3.1306252777779093,
0,
12.178327841237024
],
[
-1.565312610972261,
2.7112009696365402,
12.178327841237024
],
[
1.226356769027739,
2.1241121336571958,
12.178327841237024
],
[
0,
0,
8.864345549696377
],
[
0,
0,
6.4418545265925555
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Br",
"Br",
"Br",
"Br",
"Zr"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
0.24558663,
0,
0
],
[
0,
0.24558663,
0
],
[
0,
0,
-0.43869787
]
] | -11.589444 | [
-0.001,
-0.001,
-0.001,
-0.054,
1.317
] | [
[
-0.00150224,
0,
-0.00039972
],
[
0.00075112,
-0.00130098,
-0.00039972
],
[
0.00075112,
0.00130098,
-0.00039972
],
[
0,
0,
-0.00707973
],
[
0,
0,
0.0082789
]
] | 2.26059 | 7.970207 | pbe | true | 2f0a7c4ae4e6b2980aa64ec81792540b_157_Zr1Br4 |
[
"C",
"Hg"
] | 4 | A3B | CHg3 | Hg3 C1 | 2 | [
1,
1,
1
] | 3 | [
[
5.58070216,
-0.01329486,
0.00404378
],
[
1.88079478,
5.25423871,
-0.00404378
],
[
-2.81242728,
-3.92788215,
2.7939979
]
] | agm003921981 | [
[
2.589862609086368,
-3.6871724870002107,
2.617710971569848
],
[
4.031549744433028,
2.192222882269768,
0.3040357405767192
],
[
4.17451547633202,
-0.8614609483075772,
1.8035085992633137
],
[
1.2749234642543361,
1.0350415111752769,
1.7994648192633136
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"C",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
0.00595418,
0.09369597,
0.00663792
],
[
0.09369597,
-0.06162823,
-0.00945023
],
[
0.00663792,
-0.00945023,
-0.14060909
]
] | -4.93847 | [
0,
0,
0,
0
] | [
[
-0.0012697,
0.00180767,
-0.00128336
],
[
0.00080242,
-0.0011424,
0.00081105
],
[
0.00262245,
0.00134526,
0.00023615
],
[
-0.00215516,
-0.00201053,
0.00023615
]
] | 0.000001 | 1.769008 | pbe | true | 19888fcacb0275ecdd352d6f9dea908d_44_Hg3C1 |
[
"C",
"Mo"
] | 16 | AB | CMo | Mo8 C8 | 2 | [
1,
1,
1
] | 3 | [
[
7.01369507,
0,
0
],
[
0,
7.01369507,
0
],
[
0,
0,
4.26534589
]
] | agm004449131 | [
[
2.3425136953284964,
0.8976497273685696,
0
],
[
4.671181374671503,
6.1160453426314305,
0
],
[
6.1160453426314305,
2.3425136953284964,
0
],
[
0.8976497273685696,
4.671181374671503,
0
],
[
5.849361230328496,
4.40449726236857,
2.132672945
]... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.08124137,
5e-8,
0
],
[
-5e-8,
0.08124137,
0
],
[
0,
0,
0.07713097
]
] | -156.889304 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0003209,
0.00064888,
0
],
[
0.0003209,
-0.00064888,
0
],
[
-0.00064888,
-0.0003209,
0
],
[
0.00064888,
0.0003209,
0
],
[
-0.0003209,
0.00064888,
0
],
[
0.0003209,
-0.00064888,
0
],
[
-0.00064888,
-0.0003209,... | -0.000001 | 7.471561 | pbe | true | bb970697409f08315f68530aebfb8601_87_Mo8C8 |
[
"C",
"Sb"
] | 8 | A3B | CSb3 | Sb6 C2 | 2 | [
1,
1,
1
] | 3 | [
[
4.17716399,
-7.23506026,
0
],
[
4.17716399,
7.23506026,
0
],
[
0,
0,
3.26566304
]
] | agm005493181 | [
[
5.771923955542395,
-1.4909516582180182,
0.81641576
],
[
2.582404024457606,
-1.4909516582180191,
0.81641576
],
[
4.17716399,
-4.253156943563962,
0.81641576
],
[
2.582404024457606,
1.4909516582180191,
2.4492472800000002
],
[
5.771923955542396,
... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
3.1791553,
0,
0
],
[
0,
3.1791553,
0
],
[
0,
0,
-0.63281995
]
] | -35.297353 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.03178742,
0.01835247,
0
],
[
-0.03178742,
0.01835247,
0
],
[
0,
-0.03670495,
0
],
[
-0.03178742,
-0.01835247,
0
],
[
0.03178742,
-0.01835247,
0
],
[
0,
0.03670495,
0
],
[
0,
0,
0
],
[
0,
0,
... | -0.000003 | 2.688218 | pbe | true | d2d9718c2fc9f4bfaa52b2b8ac78d867_194_Sb6C2 |
[
"C",
"Tc"
] | 6 | A2B | CTc2 | Tc4 C2 | 2 | [
1,
1,
1
] | 3 | [
[
-2.60400881,
2.60400881,
2.49761721
],
[
2.60400881,
-2.60400881,
2.49761721
],
[
2.60400881,
2.60400881,
-2.49761721
]
] | agm005446666 | [
[
1.6711571308941442,
0.9328516791058556,
0
],
[
0.9328516791058555,
1.6711571308941444,
2.4976172100000005
],
[
0.9328516791058554,
3.5368604891058557,
-4.548133579768319e-17
],
[
1.6711571308941444,
-0.9328516791058555,
2.49761721
],
[
0,
0,
... | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Tc",
"Tc",
"Tc",
"Tc",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
-0.1557801,
0,
0
],
[
0,
-0.1557801,
0
],
[
0,
0,
0.27087665
]
] | -57.009695 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00333819,
0.00333819,
0
],
[
0.00333819,
-0.00333819,
0
],
[
0.00333819,
0.00333819,
0
],
[
-0.00333819,
-0.00333819,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000033 | 5.458926 | pbe | true | bf260398868518e5cd51eadfb6a75ddc_140_Tc4C2 |
[
"Ca",
"Nb"
] | 5 | A4B | Ca4Nb | Ca4 Nb1 | 2 | [
1,
1,
1
] | 3 | [
[
5.73842158,
0,
0
],
[
0,
5.73842158,
0
],
[
0,
0,
5.73842158
]
] | agm006186143 | [
[
2.86921079,
2.86921079,
2.86921079
],
[
0,
0,
0
],
[
2.86921079,
0,
2.86921079
],
[
0,
2.86921079,
2.86921079
],
[
2.86921079,
2.86921079,
0
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Nb",
"Ca",
"Ca",
"Ca",
"Ca"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
1.0598449,
0,
0
],
[
0,
1.0598449,
0
],
[
0,
0,
1.0598449
]
] | -14.606343 | [
0.496,
-0.017,
0.018,
0.018,
0.018
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.514761 | 3.924991 | pbe | true | 75bd05e72f519bfc4757d32ebbb0d7a3_221_Ca4Nb1 |
[
"Ca",
"Pb"
] | 8 | AB | CaPb | Ca4 Pb4 | 2 | [
1,
1,
1
] | 3 | [
[
6.34356553,
0,
0
],
[
0,
6.34356553,
0
],
[
0,
0,
6.34356553
]
] | agm002260372 | [
[
0.9646679132167589,
2.207114851783241,
4.136450678216759
],
[
2.207114851783241,
4.136450678216759,
0.9646679132167589
],
[
4.136450678216759,
0.9646679132167589,
2.207114851783241
],
[
5.378897616783242,
5.378897616783242,
5.378897616783242
],
[
... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Pb",
"Pb",
"Pb",
"Pb",
"Ca",
"Ca",
"Ca",
"Ca"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
3.2612283,
0,
0
],
[
0,
3.2612283,
0
],
[
0,
0,
3.2612283
]
] | -25.857661 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00284623,
0.00284623,
-0.00284623
],
[
0.00284623,
-0.00284623,
-0.00284623
],
[
-0.00284623,
-0.00284623,
0.00284623
],
[
0.00284623,
0.00284623,
0.00284623
],
[
-0.0022787,
0.0022787,
-0.0022787
],
[
0.0022787,
-0.0022787... | -0 | 3.413988 | pbe | true | 09522258e8ed4943f3dba3429e18fbcc_198_Ca4Pb4 |
[
"Ca",
"Sb"
] | 7 | A4B3 | Ca4Sb3 | Ca4 Sb3 | 2 | [
1,
1,
1
] | 3 | [
[
3.21055564,
-5.56084548,
0
],
[
3.21055564,
5.56084548,
0
],
[
0,
0,
6.11287092
]
] | agm005485333 | [
[
0,
0,
1.4416756157520287
],
[
0,
0,
4.671195304247971
],
[
3.21055564,
-1.8536151970723036,
3.05643546
],
[
3.21055564,
1.8536151970723034,
3.05643546
],
[
1.60527782,
2.78042274,
0
],
[
3.21055564,
0,
0
],
[
1.605... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"Ca",
"Ca",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.42857142857142855
] | [
[
0.8495552,
0,
0
],
[
0,
0.8495552,
0
],
[
0,
0,
0.74775237
]
] | -23.3942 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00005862
],
[
0,
0,
0.00005862
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 4.283898 | pbe | true | 127fcbf8b00cebd1d3b29511ef33c0fa_191_Ca4Sb3 |
[
"Ca",
"Ta"
] | 32 | AB | CaTa | Ca16 Ta16 | 2 | [
1,
1,
1
] | 3 | [
[
5.77907024,
0,
0
],
[
0,
15.6901262,
0
],
[
0,
0,
9.34117854
]
] | agm004448270 | [
[
0,
0,
6.220521049837011
],
[
0,
0,
3.120657490162989
],
[
1.44476756,
11.76759465,
5.455952125162988
],
[
1.44476756,
11.76759465,
8.555815684837011
],
[
0,
7.8450631,
1.549931779837011
],
[
0,
7.8450631,
7.791246760162989... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
1.6500583,
0,
0
],
[
0,
1.7501208,
0
],
[
0,
0,
1.8205987
]
] | -193.857458 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00183414
],
[
0,
0,
-0.00183414
],
[
0,
0,
-0.00183414
],
[
0,
0,
0.00183414
],
[
0,
0,
0.00183414
],
[
0,
0,
-0.00183414
],
[
0,
0,
-0.00183414
],
[
0,
0,
0.00183414
],
[
0,... | 0.000109 | 34.78999 | pbe | true | 0c9c481befb772648e10dbc713edd444_70_Ca16Ta16 |
[
"Cd",
"Co"
] | 12 | A2B | CdCo2 | Cd4 Co8 | 2 | [
1,
1,
1
] | 3 | [
[
4.89255002,
0,
0
],
[
-2.44627501,
4.23707261,
0
],
[
0,
0,
8.02049468
]
] | agm005509490 | [
[
0,
0,
0
],
[
0,
0,
4.01024734
],
[
2.446275005390865e-8,
1.4372837122590083,
6.015371010000001
],
[
-1.2015507670410066,
3.5184307326851334,
6.015371010000001
],
[
1.2447241940334932,
0.7186418773148672,
2.00512367
],
[
1.20155081... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Cd",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
6.6486745,
0,
0
],
[
0,
6.6486745,
0
],
[
0,
0,
6.124337
]
] | -58.203666 | [
1.506,
1.506,
1.499,
1.499,
1.499,
1.499,
1.499,
1.499,
-0.054,
-0.054,
-0.054,
-0.054
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00542722,
0
],
[
-0.00470011,
0.00271361,
0
],
[
-0.00470011,
-0.00271361,
0
],
[
0.00470011,
0.00271361,
0
],
[
0.00470011,
-0.00271361,
0
],
[
0,
0.00542722,
... | 11.434859 | 14.330828 | pbe | true | d2867cb165504b8ee64a199ea10e286f_194_Cd4Co8 |
[
"Cd",
"Ga"
] | 9 | A8B | Cd8Ga | Cd8 Ga1 | 2 | [
1,
1,
1
] | 3 | [
[
4.40785603,
0,
0
],
[
2.20392801,
6.73189576,
0
],
[
2.20392801,
0,
6.73189577
]
] | agm003300079 | [
[
2.2039301952329096,
0,
2.229368329991008
],
[
4.407853844767089,
0,
4.5025274400089925
],
[
4.407856026679157,
2.2355561506240345,
2.2355561539448763
],
[
2.2039257873768796,
2.2293683266793574,
0
],
[
6.611784039999999,
2.2355561506240345,
... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Ga"
] | 2023-11-16 06:57:59 | [
0.8888888888888888,
0.1111111111111111
] | [
[
8.621387,
0,
-1e-8
],
[
0,
8.73442,
0
],
[
-1e-8,
0,
8.73442
]
] | -10.14242 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00412827
],
[
0,
0,
0.00412827
],
[
0,
0.00221813,
0.00221813
],
[
0,
-0.00412827,
0
],
[
0,
0.00221813,
-0.00221813
],
[
0,
0.00412827,
0
],
[
0,
-0.00221813,
-0.00221813
],
[
0,
-0.00... | -0 | 2.772373 | pbe | true | 28513455696093fe60e05b0832692193_139_Cd8Ga1 |
[
"Cd",
"Mg"
] | 6 | A5B | CdMg5 | Cd1 Mg5 | 2 | [
1,
1,
1
] | 3 | [
[
2.724548,
4.719091,
0
],
[
-2.724548,
4.719091,
0
],
[
0,
0,
5.126885
]
] | oqmd-2383742 | [
[
0,
0,
0
],
[
4.404931416900818e-17,
3.1461400000000013,
0
],
[
-1.0753276128558802e-16,
6.292040000000003,
0
],
[
1.821710585891436,
3.155318985198647,
2.56344
],
[
-0.9028302387059294,
1.5637595865460998,
2.56344
],
[
-0.91888999... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Cd",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.8333333333333334
] | [
[
1.56336,
0,
0
],
[
0,
1.33221,
0
],
[
0,
0,
10.66599
]
] | -8.88477 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.001618,
0,
0
],
[
0.000487,
-0.003285,
0
],
[
0.000487,
0.003285,
0
],
[
0.023589,
0.037747,
0
],
[
0.023589,
-0.037747,
0
],
[
-0.046533,
0,
0
]
] | null | null | pbe | true | 1dfef77252dc6ee8075a5b63f4199cde_189_Mg5Cd1 |
[
"Cd",
"Pa"
] | 5 | A4B | CdPa4 | Pa4 Cd1 | 2 | [
1,
1,
1
] | 3 | [
[
5.49877015,
0,
0
],
[
0,
5.49877015,
0
],
[
0,
0,
5.49876905
]
] | agm006183303 | [
[
0,
0,
0
],
[
2.749385075,
0,
2.749384525
],
[
0,
2.749385075,
2.749384525
],
[
2.749385075,
2.749385075,
0
],
[
2.749385075,
2.749385075,
2.749384525
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}] | [
"Pa",
"Pa",
"Pa",
"Pa",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
1.5930818,
0,
0
],
[
0,
1.5930818,
0
],
[
0,
0,
1.5930812
]
] | -30.813162 | [
0.635,
0.048,
0.048,
0.048,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.937063 | 16.10948 | pbe | true | 3e6fbac66c674c2dac6adcd779157bf7_221_Pa4Cd1 |
[
"Cd",
"Sc"
] | 3 | A2B | Cd2Sc | Sc1 Cd2 | 2 | [
1,
1,
1
] | 3 | [
[
3.28979363,
0,
0
],
[
0,
3.28979363,
0
],
[
-1.64489681,
-1.64489681,
6.06781903
]
] | agm001851426 | [
[
0,
0,
0
],
[
1.6448951882311653,
1.6448984780247953,
2.0375883750742427
],
[
0.0000016317688346669334,
-0.0000016580247952900274,
4.030230654925757
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
6.1002436,
0,
0
],
[
0,
6.1002436,
0
],
[
0,
0,
5.821936
]
] | -8.797728 | [
0.186,
-0.001,
-0.001
] | [
[
0,
0,
0
],
[
0,
0,
-0.00152459
],
[
0,
0,
0.00152459
]
] | 0.2571 | 2.523121 | pbe | true | d0fc8fe1924e288a44df3417a1689fed_139_Sc1Cd2 |
[
"Cd",
"Zr"
] | 12 | A7B5 | Cd5Zr7 | Zr7 Cd5 | 2 | [
1,
1,
1
] | 3 | [
[
4.35562012,
1e-8,
1.05337361
],
[
1.81316539,
6.29194546,
2.03446379
],
[
-0.04152645,
-0.19376528,
9.70347022
]
] | agm005538270 | [
[
-0.0351033885649476,
-0.19102652283247762,
9.676901829945233
],
[
3.4687215420460826,
5.745199381459137,
4.720620177455029
],
[
5.133667867292217,
5.156889820253618,
7.367958655285747
],
[
2.400484796643882,
4.555733526433911,
9.137695969362863
],
[
... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}] | [
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.4166666666666667,
0.5833333333333334
] | [
[
4.7775226,
0.00936773,
-0.01329374
],
[
0.00936768,
4.776977,
-0.03873484
],
[
-0.01329374,
-0.03873502,
4.829273
]
] | -65.034926 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00147161,
-0.00374826,
-0.00608498
],
[
-0.00019742,
-0.00106725,
0.0008163
],
[
-0.00101765,
0.00115402,
0.00420792
],
[
-0.00114063,
0.00658613,
0.00471642
],
[
0.00140903,
0.00122223,
-0.00582625
],
[
-0.00021707,
-0.0014... | 0.000006 | 12.165809 | pbe | true | 40b38be7d7869de8ed7bbea3804e4d21_8_Zr7Cd5 |
[
"Ce",
"I"
] | 8 | A3B | CeI3 | Ce2 I6 | 2 | [
1,
1,
1
] | 3 | [
[
4.23335681,
0,
0
],
[
0,
9.27204909,
-0.29739271
],
[
0,
-2.45730848,
9.51981733
]
] | agm003296074 | [
[
3.1750176075,
5.646596681831838,
7.044726234658174
],
[
1.0583392025,
1.1681439281681616,
2.177698385341827
],
[
3.1750176075,
8.155244207375157,
0.9782058526313628
],
[
1.0583392025,
-1.340503597375156,
8.244218767368638
],
[
3.1750176075,
3... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Ce",
"Ce",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
0.6425534,
0,
0
],
[
0,
0.8175109,
-0.03442086
],
[
0,
-0.03442089,
0.84948134
]
] | -31.943358 | [
0.984,
0.984,
-0.015,
-0.015,
-0.016,
-0.016,
-0.014,
-0.014
] | [
[
0,
0.00144168,
0.00185766
],
[
0,
-0.00144168,
-0.00185766
],
[
0,
-0.00174144,
-0.00041638
],
[
0,
0.00174144,
0.00041638
],
[
0,
0.00025824,
-0.00237755
],
[
0,
-0.00025824,
0.00237755
],
[
0,
-0.00314954,
... | 2.000123 | 12.081787 | pbe | true | f5013889746436d94f99f6fa18ee9d4e_11_Ce2I6 |
[
"Ce",
"In"
] | 5 | A4B | Ce4In | Ce4 In1 | 2 | [
1,
1,
1
] | 3 | [
[
5.89738162,
0,
0
],
[
0,
5.89738162,
0
],
[
0,
0,
5.89738162
]
] | agm006186905 | [
[
0,
0,
0
],
[
2.94869081,
0,
2.94869081
],
[
0,
2.94869081,
2.94869081
],
[
2.94869081,
2.94869081,
0
],
[
2.94869081,
2.94869081,
2.94869081
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}] | [
"Ce",
"Ce",
"Ce",
"Ce",
"In"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
2.4364145,
0,
0
],
[
0,
2.4364145,
0
],
[
0,
0,
2.4364145
]
] | -23.171825 | [
1.311,
1.03,
1.03,
1.03,
0.021
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.180641 | 26.27656 | pbe | true | 05f572bc1eea0e54b5f56152ac8a5565_221_Ce4In1 |
[
"Ce",
"Pb"
] | 14 | A4B3 | Ce4Pb3 | Ce8 Pb6 | 2 | [
1,
1,
1
] | 3 | [
[
7.86360591,
-1e-8,
-2.78020479
],
[
-3.93180296,
6.81008397,
-2.78020477
],
[
1e-8,
-9.6e-7,
8.34061241
]
] | agm005533492 | [
[
0.8014157865589316,
3.4050410214808546,
5.972115535221354
],
[
2.548144329960962,
2.3965670826639234,
1.8018093272596443
],
[
3.5191454e-9,
-3.3783795839999994e-7,
2.9351827795834415
],
[
4.514045804960961,
1.00847426869318,
-0.9783947770644392
],
[
... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.42857142857142855
] | [
[
3.1640682,
-1.3e-7,
-2.6e-7
],
[
-1.3e-7,
3.1640692,
-8.1e-7
],
[
-2.6e-7,
-8.1e-7,
3.1640675
]
] | -74.879551 | [
0.857,
0.857,
0.857,
0.857,
0.857,
0.857,
0.857,
0.857,
-0.044,
-0.044,
-0.044,
-0.044,
-0.044,
-0.044
] | [
[
-0.00156468,
0,
0.0005532
],
[
0.00078234,
-0.00135505,
0.0005532
],
[
0,
0,
-0.00165959
],
[
0.00078234,
0.00135505,
0.0005532
],
[
0,
0,
-0.00165959
],
[
0.00078234,
0.00135505,
0.0005532
],
[
-0.00156468,
0,... | 8.139054 | 52.680923 | pbe | true | b484e98d873cd59abc5c9df648e6274a_220_Ce8Pb6 |
[
"Ce",
"Tc"
] | 8 | A3B | Ce3Tc | Ce6 Tc2 | 2 | [
1,
1,
1
] | 3 | [
[
3.77607319,
0,
0
],
[
0,
7.98125725,
0.01113345
],
[
0,
-6.65429738,
6.36761815
]
] | agm002244316 | [
[
0.9440182975,
2.9055974230446626,
1.908899422779978
],
[
2.8320548925,
-1.5786375530446637,
4.469852177220022
],
[
2.8320548925,
4.656810907627724,
1.516340795310064
],
[
2.8320548925,
1.0943590096791254,
0.509654910700354
],
[
2.8320548925,
... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Tc",
"Tc",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
5.135211,
0,
0
],
[
0,
6.0624704,
0.29939008
],
[
0,
0.29939008,
6.941826
]
] | -56.803398 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00373279,
0.00263665
],
[
0,
-0.00373279,
-0.00263665
],
[
0,
0.0089567,
-0.0028576
],
[
0,
0.01550218,
0.01672445
],
[
0,
-0.0081291,
-0.01827336
],
[
0,
-0.0089567,
0.0028576
],
[
0,
-0.01550218,
-0.... | 0.000061 | 18.168472 | pbe | true | 79e441ecebe36b89937f5360e42646ad_11_Ce6Tc2 |
[
"Ce",
"Tl"
] | 5 | A4B | Ce4Tl | Ce4 Tl1 | 2 | [
1,
1,
1
] | 3 | [
[
5.93422846,
0,
0
],
[
0,
5.93422846,
0
],
[
0,
0,
5.93422846
]
] | agm006185895 | [
[
2.96711423,
2.96711423,
2.96711423
],
[
0,
0,
0
],
[
2.96711423,
0,
2.96711423
],
[
0,
2.96711423,
2.96711423
],
[
2.96711423,
2.96711423,
0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}] | [
"Tl",
"Ce",
"Ce",
"Ce",
"Ce"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
2.4798658,
0,
0
],
[
0,
2.4798658,
0
],
[
0,
0,
2.4798658
]
] | -22.679862 | [
0.017,
1.336,
1.045,
1.045,
1.045
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.284249 | 27.388231 | pbe | true | 98c2ad5fd71dd45f0c35042823d9329a_221_Ce4Tl1 |
[
"Ce",
"Y"
] | 4 | A3B | CeY3 | Ce1 Y3 | 2 | [
1,
1,
1
] | 3 | [
[
3.6067621,
0,
0
],
[
0,
5.73268644,
0
],
[
0,
0,
6.26387458
]
] | agm001827923 | [
[
0,
2.86634322,
2.0613252425982704
],
[
1.80338105,
0,
3.1571659844521376
],
[
1.80338105,
2.86634322,
5.233226929361112
],
[
0,
0,
6.251197813263742
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
1.1530125,
0,
0
],
[
0,
1.0974236,
0
],
[
0,
0,
1.1486909
]
] | -25.019712 | [
0.046,
0.074,
0.032,
0.713
] | [
[
0,
0,
-0.00067314
],
[
0,
0,
-0.00002932
],
[
0,
0,
0.00021884
],
[
0,
0,
0.00048363
]
] | 1.18946 | 10.026551 | pbe | true | 4522494755164455ca7abd3d4c61723f_25_Ce1Y3 |
[
"Cl",
"Cu"
] | 8 | AB | ClCu | Cu4 Cl4 | 2 | [
1,
1,
1
] | 3 | [
[
4.20325046,
0.22555912,
0
],
[
0.95350618,
12.77438073,
0
],
[
0,
0,
15.00001618
]
] | agm2000016007 | [
[
4.091779030392885,
6.128537220905306,
7.499999989991262
],
[
1.3645047045781835,
10.887093012314129,
7.500016190008737
],
[
2.2513887727180038,
2.1206246877378128,
7.500008240000162
],
[
2.7281418952154466,
8.507814927249598,
7.500008240000162
],
[
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-0.58316576,
-0.03407386,
0
],
[
-0.03407387,
-0.91316456,
0
],
[
0,
0,
-1.5566734
]
] | -25.526028 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00024696,
0.02017377,
0
],
[
-0.00024696,
-0.02017377,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00006074,
0.00266231,
0
],
[
-0.00006074,
-0.00266231,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | -0.047984 | pbe | true | 0ec413b6db11bd5b215ae08b78f11a1a_10_Cu4Cl4 |
[
"Cl",
"P"
] | 4 | AB | ClP | P2 Cl2 | 2 | [
1,
1,
1
] | 3 | [
[
3.10850976,
0,
0
],
[
-1.55425488,
2.69204842,
0
],
[
0,
0,
8.4896625
]
] | agm003890463 | [
[
0,
0,
0
],
[
0,
0,
4.24483125
],
[
-1.554254882839097e-8,
1.7946989556401614,
2.122415625
],
[
1.5542548955425488,
0.8973494643598385,
6.367246874999999
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Cl",
"Cl",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.02215775,
0,
0
],
[
0,
0.02215775,
0
],
[
0,
0,
-0.39935285
]
] | -11.401554 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000051 | 2.873072 | pbe | true | 887d35968c5a9108693be8359d18edfa_194_P2Cl2 |
[
"Cl",
"H"
] | 10 | A3B2 | Cl3H2 | H4 Cl6 | 2 | [
1,
1,
1
] | 3 | [
[
2.86178629,
0,
0
],
[
-1.43089314,
8.06381238,
0.52898228
],
[
0,
-2.75659583,
10.09833044
]
] | agm003287776 | [
[
1.5674649497023945e-8,
0.9958211658728781,
4.565244142667861
],
[
1.4308931343253504,
4.311395384127121,
6.062068577332138
],
[
-0.0000014125007131844228,
6.151791651323288,
2.0216294548931826
],
[
1.4308945625007135,
-0.8445751013232878,
8.6056832651068... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"H",
"H",
"H",
"H",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
0.14512822,
0,
0
],
[
0,
1.510365,
0.06808815
],
[
0,
0.06808822,
1.662934
]
] | -25.075897 | [
0,
0,
0,
0,
0.036,
0.036,
0.232,
0.232,
0.017,
0.017
] | [
[
0,
-0.00523101,
0.00512793
],
[
0,
0.00523101,
-0.00512793
],
[
0,
0.00923837,
-0.00154898
],
[
0,
-0.00923837,
0.00154898
],
[
0,
-0.00860201,
-0.00259855
],
[
0,
0.00860201,
0.00259855
],
[
0,
0.00097918,
... | 0.737153 | 8.193555 | pbe | true | 1d99811ba2f129f66c27840abcdf608d_12_H4Cl6 |
[
"Cl",
"In"
] | 8 | AB | ClIn | In4 Cl4 | 2 | [
1,
1,
1
] | 3 | [
[
8.18647544,
5.2e-7,
0
],
[
-0.00000175,
8.18647765,
0
],
[
0,
0,
16.54701859
]
] | agm2000038561 | [
[
5.307788850909475,
1.214551973700706,
7.500000047409258
],
[
2.8786847572257366,
6.971926360028843,
7.500000047409258
],
[
6.9719225873690585,
5.307790740675983,
7.500000047409258
],
[
1.21455069330717,
2.878687429323991,
7.500000047409258
],
[
1... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"In",
"In",
"In",
"In",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.3141153,
-5e-8,
0
],
[
-5e-8,
0.31411546,
0
],
[
0,
0,
-0.16384904
]
] | -23.679865 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00136088,
0.00136088,
-0.00351775
],
[
-0.00136088,
-0.00136088,
-0.00351775
],
[
-0.00136088,
0.00136088,
-0.00351775
],
[
0.00136088,
-0.00136088,
-0.00351775
],
[
-0.00034059,
-0.00034059,
0.00351775
],
[
0.00034059,
0.00... | 0 | 0 | pbe | true | ee4103c8ef755a1d25e6f8077950873c_100_In4Cl4 |
[
"Cl",
"P"
] | 8 | A7B | Cl7P | P1 Cl7 | 2 | [
1,
1,
1
] | 3 | [
[
0,
4.32712286,
4.32712286
],
[
4.32712286,
0,
4.32712286
],
[
4.32712286,
4.32712286,
0
]
] | agm005498856 | [
[
0,
0,
0
],
[
2.16356143,
2.16356143,
4.32712286
],
[
2.16356143,
4.32712286,
2.16356143
],
[
0,
2.16356143,
2.16356143
],
[
2.16356143,
2.16356143,
0
],
[
2.16356143,
0,
2.16356143
],
[
4.32712286,
2.16356143,
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.875,
0.125
] | [
[
-0.05994852,
0,
0
],
[
0,
-0.05994852,
0
],
[
0,
0,
-0.05994852
]
] | -11.270786 | [
0.162,
0.204,
0.204,
0.204,
0.204,
0.204,
0.204,
0.045
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.868436 | 12.242401 | pbe | true | d7dcbd6162b79773c67de90f4040ae3d_225_P1Cl7 |
[
"Cl",
"Pa"
] | 4 | AB | ClPa | Pa2 Cl2 | 2 | [
1,
1,
1
] | 3 | [
[
3.46721593,
-0.81989715,
0
],
[
-0.84864892,
3.46029863,
0
],
[
0,
0,
21.01317741
]
] | agm2000121768 | [
[
2.2382600557107417,
2.256911964211913,
11.444835061363916
],
[
0.9289529783386737,
0.936680290686068,
9.568342348636085
],
[
0.9290146427431751,
0.9373224565552752,
13.513177453449726
],
[
2.238198279529476,
2.25626998775558,
7.499999956550275
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}] | [
"Pa",
"Pa",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.02151091,
-0.02827012,
-0.03619704
],
[
-0.02827022,
0.02061643,
-0.02796436
],
[
-0.03619704,
-0.02796423,
-0.25194126
]
] | -26.821637 | [
0,
0,
0,
0
] | [
[
0.00056683,
0.00061304,
0.00185324
],
[
-0.00056683,
-0.00061304,
-0.00185324
],
[
-0.00107736,
-0.00088548,
-0.00038312
],
[
0.00107736,
0.00088548,
0.00038312
]
] | 0 | 3.913747 | pbe | true | d741ba3224e262d5d6a65b3ac13e1887_67_Pa2Cl2 |
[
"Cl",
"Re"
] | 16 | AB | ClRe | Re8 Cl8 | 2 | [
1,
1,
1
] | 3 | [
[
8.5176582,
0,
0
],
[
0,
8.5176582,
0
],
[
0,
0,
8.5176582
]
] | agm004447455 | [
[
3.38803823864448,
3.38803823864448,
3.38803823864448
],
[
3.38803823864448,
5.1296199613555205,
5.1296199613555205
],
[
5.1296199613555205,
3.38803823864448,
5.1296199613555205
],
[
5.1296199613555205,
5.1296199613555205,
3.38803823864448
],
[
7.... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
1.0748637,
0,
0
],
[
0,
1.0748637,
0
],
[
0,
0,
1.0748637
]
] | -100.400683 | [
0.797,
0.797,
0.797,
0.797,
0.797,
0.797,
0.797,
0.797,
-0.009,
-0.009,
-0.009,
-0.009,
-0.009,
-0.009,
-0.009,
-0.009
] | [
[
-0.00572032,
-0.00572032,
-0.00572032
],
[
-0.00572032,
0.00572032,
0.00572032
],
[
0.00572032,
-0.00572032,
0.00572032
],
[
0.00572032,
0.00572032,
-0.00572032
],
[
-0.00572032,
-0.00572032,
-0.00572032
],
[
-0.00572032,
0.00... | 8.061391 | 26.747335 | pbe | true | 3e608a4a9e3f1980c1cedcf8624d2f63_217_Re8Cl8 |
[
"Cl",
"Si"
] | 3 | A2B | ClSi2 | Si2 Cl1 | 2 | [
1,
1,
1
] | 3 | [
[
4.45474821,
0,
0
],
[
2.22737411,
3.85792512,
0
],
[
2.22737411,
1.28597504,
3.63728668
]
] | agm003904516 | [
[
0,
0,
0
],
[
6.6821223225,
3.85792512,
2.72796501
],
[
2.2273741074999998,
1.28597504,
0.90932167
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Cl",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
0.0056546,
0,
0
],
[
0,
0.0056546,
0
],
[
0,
0,
0.0056546
]
] | -9.102008 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 1.234318 | pbe | true | 1d1e47fc2794f423e0a89558b9adf829_225_Si2Cl1 |
[
"Cl",
"Th"
] | 6 | A2B | ClTh2 | Cl1 Th2 | 2 | [
1,
1,
1
] | 3 | [
[
4.284976,
2.473932,
6.997336
],
[
-4.284976,
2.473932,
6.997336
],
[
0,
-4.947864,
6.997336
]
] | oqmd-4456663 | [
[
1.5209361704956218e-17,
-8.190246201570898e-17,
5.247989999999992
],
[
-2.033280427742428e-19,
-1.1885469626380175e-16,
10.495999999999997
],
[
-5.1708810805018766e-17,
-2.0475615503927245e-17,
7.871999999999998
],
[
2.142489999999998,
1.2369699999999992,
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Cl",
"Cl",
"Th",
"Th",
"Th",
"Th"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.6666666666666666
] | [
[
1.79142,
0,
0
],
[
0,
1.79142,
0
],
[
0,
0,
1.79142
]
] | -24.7816 | [
0.005,
0.005,
0.501,
0.582,
0.471,
0.486
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.02219 | null | pbe | true | 6e83e5a82bee3393cc66778d8196bc7b_227_Th4Cl2 |
[
"Cl",
"Ta"
] | 4 | A3B | Cl3Ta | Ta1 Cl3 | 2 | [
1,
1,
1
] | 3 | [
[
3.03590145,
0,
0
],
[
0,
3.03590145,
0
],
[
0,
0,
8.59804662
]
] | agm003880345 | [
[
0,
0,
7.976207342926822
],
[
1.517950725,
1.517950725,
2.149511655
],
[
0,
0,
4.920862587073178
],
[
1.517950725,
1.517950725,
6.448534965
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Cl",
"Cl",
"Cl",
"Ta"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
-0.16496085,
0,
0
],
[
0,
-0.16496085,
0
],
[
0,
0,
-0.18937501
]
] | -18.694247 | [
0,
0.227,
0,
0.003
] | [
[
0,
0,
-0.00504222
],
[
0,
0,
0
],
[
0,
0,
0.00504222
],
[
0,
0,
0
]
] | 0.280551 | 1.77546 | pbe | true | 9a1653d4521b77f9fab05db1c5a235ee_123_Ta1Cl3 |
[
"Cl",
"Tl"
] | 14 | A11B3 | Cl11Tl3 | Tl3 Cl11 | 2 | [
1,
1,
1
] | 3 | [
[
9.05951357,
0,
0
],
[
-4.52975679,
7.8457689,
0
],
[
0,
0,
20.67542572
]
] | agm2000114610 | [
[
-4.863090174558262e-8,
5.230512626152564,
9.124029808503762
],
[
4.529756828630901,
2.615256273847437,
9.124029808503762
],
[
0,
0,
13.755080579497493
],
[
4.5295846058139295,
4.912505567367093,
8.079654923669002
],
[
2.540366603051761,
1.466... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Tl",
"Tl",
"Tl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.7857142857142857,
0.21428571428571427
] | [
[
0.26650494,
0,
0
],
[
0,
0.26650494,
0
],
[
0,
0,
-0.18611883
]
] | -32.579127 | [
0,
0,
-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
-0.051,
-0.051,
-0.051,
-0.021,
-0.021
] | [
[
0,
0,
-0.00315012
],
[
0,
0,
-0.00315012
],
[
0,
0,
0.00073382
],
[
-0.00000994,
0.00212662,
0.00237684
],
[
-0.00183674,
-0.00107192,
0.00237684
],
[
0.00184668,
-0.0010547,
0.00237684
],
[
0.00184668,
0.00105... | -0.270686 | 5.299189 | pbe | true | 507aecf214dc8e6507e01914ee30c6a7_157_Tl3Cl11 |
[
"Co",
"Cu"
] | 4 | A3B | CoCu3 | Co1 Cu3 | 2 | [
1,
1,
1
] | 3 | [
[
2.51551532,
0,
0
],
[
0,
2.51551532,
0
],
[
0,
0,
7.38578064
]
] | agm003163629 | [
[
0,
0,
0
],
[
0,
0,
3.69289032
],
[
1.25775766,
1.25775766,
1.8289610969221535
],
[
1.25775766,
1.25775766,
5.556819543077847
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Co",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
-9.5903845,
0,
0
],
[
0,
-9.5903845,
0
],
[
0,
0,
-8.259417
]
] | -19.027732 | [
1.637,
-0.014,
0.034,
0.034
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.03856112
],
[
0,
0,
-0.03856112
]
] | 1.619089 | 3.015797 | pbe | true | 10c23229c7bce43579bc0b93795d0d20_123_Co1Cu3 |
[
"Co",
"Mn"
] | 12 | AB | CoMn | Mn6 Co6 | 2 | [
1,
1,
1
] | 3 | [
[
6.07107435,
0,
0
],
[
0,
6.07107435,
0
],
[
0,
0,
6.07107435
]
] | agm004463754 | [
[
1.5177685875,
3.035537175,
0
],
[
4.5533057625,
3.035537175,
0
],
[
3.035537175,
0,
1.5177685875
],
[
3.035537175,
0,
4.5533057625
],
[
0,
1.5177685875,
3.035537175
],
[
0,
4.5533057625,
3.035537175
],
[
1.51776858... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
2.070124,
0,
0
],
[
0,
2.070124,
0
],
[
0,
0,
2.070124
]
] | -79.156928 | [
0.888,
0.888,
0.888,
0.888,
0.888,
0.888,
-0.172,
-0.172,
-0.172,
-0.172,
-0.172,
-0.172
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | 4.446627 | 16.414396 | pbe | true | 8e5da6a1bec25b7ebeb356bcae86af9f_223_Mn6Co6 |
[
"Co",
"Pa"
] | 11 | A6B5 | Co6Pa5 | Pa5 Co6 | 2 | [
1,
1,
1
] | 3 | [
[
3.57876945,
-0.01272196,
0.00185478
],
[
0.01322585,
3.77990979,
-0.55159822
],
[
-0.00661936,
0.19405552,
14.53040724
]
] | agm005538203 | [
[
1.7959927396857207,
3.1359961252390023,
8.291841633376215
],
[
1.7893832003142793,
0.8252472247609974,
5.688822166623786
],
[
3.5853792084668075,
2.334944190133511,
2.855652532265217
],
[
-0.0000032684668078998773,
1.6262991598664893,
11.125011267734784
... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}] | [
"Pa",
"Pa",
"Pa",
"Pa",
"Pa",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.5454545454545454,
0.45454545454545453
] | [
[
1.7941083,
0.02541045,
-0.00301261
],
[
0.02541022,
1.8427093,
0.11653589
],
[
-0.00301243,
0.11653605,
1.7192781
]
] | -94.148303 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00000371,
-0.00017345,
0.00181603
],
[
0.00000371,
0.00017345,
-0.00181603
],
[
0.00004111,
0.00231922,
-0.0001992
],
[
-0.00004111,
-0.00231922,
0.0001992
],
[
0,
0,
0
],
[
0.00000342,
0.0003119,
0.00002332
],
[
... | 0.000001 | 11.181848 | pbe | true | 980eb669754e460d5d8b5cb4ff711561_65_Pa5Co6 |
[
"Co",
"P"
] | 16 | A5B3 | Co3P5 | Co6 P10 | 2 | [
1,
1,
1
] | 3 | [
[
7.18234972,
0,
0
],
[
-3.59117486,
6.22009731,
0
],
[
0,
0,
4.53467104
]
] | agm005520246 | [
[
-3.5911748717409725e-8,
4.146731560733658,
0
],
[
3.591174895911749,
2.073365749266342,
2.26733552
],
[
3.591174895911749,
2.073365749266342,
0
],
[
-3.5911748717409725e-8,
4.146731560733658,
2.26733552
],
[
1.9918460698044635,
0,
1.13366... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.375,
0.625
] | [
[
1.3834664,
0,
0
],
[
0,
1.3834664,
0
],
[
0,
0,
1.4494846
]
] | -95.239463 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00703544,
0,
0
],
[
-0.00703544,
0,
0
],
[
-0.00351772,
0.00609287,
0
],
[
-0.00351772,
-0.00609287,
0
],
[
0.00351772,
0.00... | 0.000016 | 6.360349 | pbe | true | e8b4fd8a9fc625a587ca54c4d3cb1f71_193_Co6P10 |
[
"Co",
"Re"
] | 32 | AB | CoRe | Co16 Re16 | 2 | [
1,
1,
1
] | 3 | [
[
6.80363976,
0,
0
],
[
0,
7.21706887,
0
],
[
0,
0,
8.91516462
]
] | agm004446761 | [
[
1.1020180533252528,
0,
0
],
[
5.701621706674747,
0,
0
],
[
0.5988918866747472,
5.412801652500001,
2.228791155
],
[
2.8029279933252527,
5.412801652500001,
2.228791155
],
[
1.1020180533252528,
3.608534435,
4.45758231
],
[
5.70162170... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"Re"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
7.019635,
0,
0
],
[
0,
7.5362597,
0
],
[
0,
0,
7.169303
]
] | -291.08082 | [
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.577,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013
] | [
[
-0.00308817,
0,
0
],
[
0.00308817,
0,
0
],
[
0.00308817,
0,
0
],
[
-0.00308817,
0,
0
],
[
-0.00308817,
0,
0
],
[
0.00308817,
0,
0
],
[
0.00308817,
0,
0
],
[
-0.00308817,
0,
0
],
[
-0... | 9.5649 | 45.137577 | pbe | true | 7de0c89aec8706388f32b61721a5d744_70_Co16Re16 |
[
"Co",
"Sc"
] | 5 | A4B | CoSc4 | Sc4 Co1 | 2 | [
1,
1,
1
] | 3 | [
[
-3.05221254,
3.05221254,
3.05221254
],
[
3.05221254,
-3.05221254,
3.05221254
],
[
3.05221254,
3.05221254,
-3.05221254
]
] | agm005417205 | [
[
1.52610627,
-1.52610627,
1.52610627
],
[
1.52610627,
1.52610627,
-1.52610627
],
[
1.52610627,
1.52610627,
1.52610627
],
[
-1.52610627,
1.52610627,
1.52610627
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Sc",
"Sc",
"Sc",
"Co"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
3.6166422,
0,
0
],
[
0,
3.6166422,
0
],
[
0,
0,
3.6166422
]
] | -31.240342 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.002304 | 8.108388 | pbe | true | 58b2bc71d299d59813d4f9c6334ea64c_229_Sc4Co1 |