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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ce",
"Pr",
"Sn"
] | 10 | A5B4C | Ce4PrSn5 | Ce4 Pr1 Sn5 | 3 | [
1,
1,
1
] | 3 | [
[
3.51052596,
0,
0
],
[
0,
3.51052596,
0
],
[
0,
0,
22.64160022
]
] | agm006115342 | [
[
0,
0,
4.5884212661199815
],
[
0,
0,
9.078933913240622
],
[
0,
0,
13.562666306759379
],
[
0,
0,
18.05317895388002
],
[
0,
0,
0
],
[
1.75526298,
1.75526298,
2.3225748977355956
],
[
1.75526298,
1.75526298,
6.8... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sn", "attached"... | [
"Ce",
"Ce",
"Ce",
"Ce",
"Pr",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.4,
0.1,
0.5
] | [
[
2.6070497,
0,
0
],
[
0,
2.6070497,
0
],
[
0,
0,
2.5486465
]
] | -54.595625 | [
0.829,
0.774,
0.774,
0.829,
-0.034,
-0.005,
-0.027,
-0.028,
-0.027,
-0.005
] | [
[
0,
0,
-0.00550118
],
[
0,
0,
-0.00447381
],
[
0,
0,
0.00447381
],
[
0,
0,
0.00550118
],
[
0,
0,
0
],
[
0,
0,
-0.0088876
],
[
0,
0,
-0.01114592
],
[
0,
0,
0
],
[
0,
0,
0.01114... | 4.026627 | 26.816175 | pbe | true | 877b30c675455dd41382db960cca60c2_123_Ce4Pr1Sn5 |
[
"Ce",
"Pr",
"Tm"
] | 15 | A8B6C | CePr8Tm6 | Ce1 Pr8 Tm6 | 3 | [
1,
1,
1
] | 3 | [
[
5.96243609,
5e-8,
0
],
[
9.1e-7,
8.55863808,
-4.94132993
],
[
0,
-0.00000202,
9.88266336
]
] | agm006033103 | [
[
2.981218045,
2.5e-8,
0
],
[
4.590940010679998,
0.4295690949420526,
2.4083374030095297
],
[
4.590940630408043,
6.258170309735484,
4.109182463757684
],
[
4.5909401639295675,
1.8708947508190454,
8.306476923232788
],
[
1.3714969893200017,
8.12906... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Tm", "attached"... | [
"Ce",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.06666666666666667,
0.5333333333333333,
0.4
] | [
[
0.22290336,
4e-8,
0
],
[
4e-8,
0.31617132,
-4.5e-7
],
[
0,
4.5e-7,
0.31617135
]
] | -68.984391 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00278298,
0.00080738,
0.00393104
],
[
0.00278297,
-0.00380808,
-0.00126631
],
[
0.00278298,
0.00300069,
-0.00266474
],
[
-0.00278298,
-0.00080738,
-0.00393104
],
[
-0.00278297,
0.00380808,
0.00126631
],
... | -0.000002 | 24.83345 | pbe | true | ec59234c945a583a859b5c59f26ddfd1_147_Ce1Pr8Tm6 |
[
"Ce",
"Pt",
"Tl"
] | 6 | ABC | CePtTl | Ce2 Tl2 Pt2 | 3 | [
1,
1,
1
] | 3 | [
[
4.51631346,
0.0004894,
-0.00021452
],
[
0.00065656,
5.38861996,
0.40140089
],
[
-2.25829098,
-1.29805688,
6.06401744
]
] | agm002261858 | [
[
2.271658327615072,
1.3040229799461813,
1.0569786563207244
],
[
0.014536318744371113,
2.7583234567471533,
5.426037460349595
],
[
2.2714748688269863,
0.112296686799147,
4.497963375750013
],
[
0.01476343721021132,
3.9504997449224466,
1.9850459070123552
],... | [{"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"]}, {"mass": null, "name": "Pt", "attached"... | [
"Tl",
"Tl",
"Ce",
"Ce",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.3089902,
-0.12748866,
0.04307955
],
[
-0.12748861,
2.9876587,
0.0456544
],
[
0.04307972,
0.04565417,
2.8976812
]
] | -32.589577 | [
0.001,
0.001,
0.509,
0.509,
-0.014,
-0.014
] | [
[
0.0010417,
0.01602734,
0.00621629
],
[
-0.00095933,
-0.01593507,
-0.00615777
],
[
0.00069376,
0.01344039,
-0.01467583
],
[
-0.00083304,
-0.01351827,
0.01455129
],
[
0.00258513,
-0.02305196,
0.01665388
],
[
-0.00252822,
0.02303... | 1.194001 | 11.066015 | pbe | true | e1f8947f4e811f66d3a6599bd718d752_12_Ce2Tl2Pt2 |
[
"Ce",
"Pu",
"Rh"
] | 12 | A3B2C | CePu3Rh2 | Ce2 Pu6 Rh4 | 3 | [
1,
1,
1
] | 3 | [
[
4.16051291,
0,
0
],
[
0,
7.76938678,
-8.2e-7
],
[
0,
-9.6e-7,
8.00638896
]
] | agm005619201 | [
[
2.080256455,
4.3765407944065275,
4.507393080225698
],
[
2.080256455,
0.49184752531774056,
3.498995365952644
],
[
0,
3.3652688226309473,
7.450915346762639
],
[
0,
7.249962961729879,
0.5554724928798477
],
[
2.080256455,
4.6619635353407745,
... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Pu", "attached"... | [
"Ce",
"Ce",
"Pu",
"Pu",
"Pu",
"Pu",
"Pu",
"Pu",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
[
4.781414,
0,
0
],
[
0,
4.8316164,
-0.00000106
],
[
0,
-0.00000106,
4.5857067
]
] | -131.32614 | [
-0.307,
-0.307,
-4.785,
-4.785,
-4.186,
-4.186,
4.115,
4.115,
0.112,
0.112,
0.048,
0.048
] | [
[
0,
0.00237206,
0.00611256
],
[
0,
0.00237206,
-0.00611256
],
[
0,
-0.00165673,
0.00028924
],
[
0,
-0.00165673,
-0.00028924
],
[
0,
-0.00162309,
-0.00096727
],
[
0,
-0.00162309,
0.00096727
],
[
0,
-0.00099612,
... | -10.570905 | 33.13441 | pbe | true | c12f3e7555b4670c9ec612b442f9f21b_26_Ce2Pu6Rh4 |
[
"Ce",
"Pu",
"Se"
] | 32 | A5B2C | CePu2Se5 | Ce4 Pu8 Se20 | 3 | [
1,
1,
1
] | 3 | [
[
7.76035169,
0,
0
],
[
0,
8.39277884,
0
],
[
0,
0,
12.23456284
]
] | agm005893996 | [
[
3.243496337834489,
2.09819471,
6.246718201022064
],
[
4.5168553521655115,
6.2945841300000005,
5.987844638977936
],
[
7.123672182834489,
6.2945841300000005,
12.105126058977936
],
[
0.6366795071655109,
2.09819471,
0.129436781022064
],
[
3.731471442... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pu", "attached"... | [
"Ce",
"Ce",
"Ce",
"Ce",
"Pu",
"Pu",
"Pu",
"Pu",
"Pu",
"Pu",
"Pu",
"Pu",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.625
] | [
[
1.051358,
0,
0
],
[
0,
0.963338,
0
],
[
0,
0,
0.8743596
]
] | -256.866884 | [
0.278,
0.278,
0.278,
0.278,
5.091,
5.091,
5.091,
5.091,
5.091,
5.091,
5.091,
5.091,
-0.135,
-0.135,
-0.135,
-0.135,
-0.101,
-0.101,
-0.101,
-0.101,
-0.101,
-0.101,
-0.101,
-0.101,
-0.124,
-0.124,
-0.124,
-0.124,
-0.137,
-0.137,
-0.137,
-0.137
] | [
[
-0.00066282,
0,
0.00112967
],
[
0.00066282,
0,
-0.00112967
],
[
-0.00066282,
0,
-0.00112967
],
[
0.00066282,
0,
0.00112967
],
[
0.0000113,
0.00035438,
0.00152459
],
[
-0.0000113,
-0.00035438,
-0.00152459
],
[
0.000... | 40.014256 | 82.89687 | pbe | true | 0d55a37df47aa7ceebd77d9a6dac06f0_62_Ce4Pu8Se20 |
[
"Ce",
"Pu",
"Zn"
] | 4 | A2BC | Ce2PuZn | Ce2 Pu1 Zn1 | 3 | [
1,
1,
1
] | 3 | [
[
3.67169182,
0,
0
],
[
0,
3.67169182,
0
],
[
0,
0,
7.31025674
]
] | agm001140069 | [
[
1.83584591,
1.83584591,
0
],
[
0,
0,
5.556075616951113
],
[
0,
0,
1.7541811230488862
],
[
1.83584591,
1.83584591,
3.65512837
]
] | [{"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Zn", "attached"... | [
"Zn",
"Ce",
"Ce",
"Pu"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.4036796,
0,
0
],
[
0,
3.4036796,
0
],
[
0,
0,
3.826649
]
] | -27.561507 | [
-0.004,
0.67,
0.67,
5.371
] | [
[
0,
0,
0
],
[
0,
0,
-0.00006418
],
[
0,
0,
0.00006418
],
[
0,
0,
0
]
] | 7.231738 | 10.102129 | pbe | true | aa63a5e43ea0fc3dacad92671fc8ab14_123_Ce2Pu1Zn1 |
[
"Ce",
"Rh",
"Sm"
] | 7 | A3B2C2 | Ce2Rh3Sm2 | Ce2 Sm2 Rh3 | 3 | [
1,
1,
1
] | 3 | [
[
4.20382251,
-0.00467065,
0.00079417
],
[
-2.09534473,
6.54112317,
-0.26187854
],
[
-0.00376081,
-1.25165462,
6.82956683
]
] | agm003305999 | [
[
2.1042788704993463,
3.987292697773122,
4.155232637602567
],
[
0.0004380995006542306,
1.2975052022268776,
2.4132498223974332
],
[
2.1004834436925015,
0.5069436344825489,
5.951504349546724
],
[
0.004233526307498729,
4.777854265517451,
0.6169781104532762
... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sm", "attached"... | [
"Ce",
"Ce",
"Sm",
"Sm",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
[
5.0582995,
-0.00125434,
0.00145918
],
[
-0.0012544,
4.860058,
0.11834163
],
[
0.00145919,
0.11834155,
4.9453144
]
] | -47.448659 | [
0.532,
0.532,
0.025,
0.025,
-0.03,
-0.039,
-0.039
] | [
[
-0.00025667,
-0.00215413,
0.00457913
],
[
0.00025667,
0.00215413,
-0.00457913
],
[
0.00013139,
-0.00135689,
0.00307235
],
[
-0.00013139,
0.00135689,
-0.00307235
],
[
0,
0,
0
],
[
-0.00016317,
-0.00004584,
-0.00162258
],
... | 1.352259 | 11.049839 | pbe | true | 4e9bcbdc54f8b5052c619d5e4618e556_12_Ce2Sm2Rh3 |
[
"Ce",
"Rh",
"Sn"
] | 7 | A4B2C | Ce4Rh2Sn | Ce4 Sn1 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
4.41716498,
0,
0
],
[
2.20858249,
3.82537708,
0
],
[
2.20858249,
1.27512569,
11.05701753
]
] | agm003458611 | [
[
4.417167166496665,
2.550252646269303,
9.19435357316813
],
[
2.2085825120858247,
1.2751257047092552,
4.562130850816589
],
[
6.625747447914176,
3.825377065290745,
6.49488667918341
],
[
4.417162793503334,
2.5502501237306974,
1.8626639568318717
],
[
... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Rh", "attached"... | [
"Ce",
"Ce",
"Ce",
"Ce",
"Sn",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] | [
[
5.3029413,
0,
0
],
[
0,
5.3029413,
0
],
[
0,
0,
5.3418465
]
] | -45.772013 | [
0.592,
0.834,
0.834,
0.592,
-0.036,
-0.089,
-0.089
] | [
[
0,
0,
-0.00638338
],
[
0,
0,
-0.00332229
],
[
0,
0,
0.00332229
],
[
0,
0,
0.00638338
],
[
0,
0,
0
],
[
0,
0,
-0.00555415
],
[
0,
0,
0.00555415
]
] | 3.487915 | 18.827826 | pbe | true | 48eb03fd07fc7d5325939f386d15b8da_166_Ce4Sn1Rh2 |
[
"Ce",
"Ru",
"Sc"
] | 4 | A2BC | CeRuSc2 | Ce1 Sc2 Ru1 | 3 | [
1,
1,
1
] | 3 | [
[
3.23719431,
0,
0
],
[
0,
3.23719431,
0
],
[
0,
0,
8.49237595
]
] | agm001121442 | [
[
0,
0,
6.961314024357691
],
[
0,
0,
1.531061925642308
],
[
1.618597155,
1.618597155,
0
],
[
1.618597155,
1.618597155,
4.246187975
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Sc",
"Ru",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.6298494,
0,
0
],
[
0,
2.6298494,
0
],
[
0,
0,
2.7467093
]
] | -29.096626 | [
0.037,
0.037,
-0.013,
0.773
] | [
[
0,
0,
0.0051854
],
[
0,
0,
-0.0051854
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.091788 | 6.238247 | pbe | true | 88dc5df5be7a311ae49d424b73d86d4c_123_Ce1Sc2Ru1 |
[
"Ce",
"Ru",
"Th"
] | 4 | A2BC | CeRuTh2 | Ce1 Th2 Ru1 | 3 | [
1,
1,
1
] | 3 | [
[
4.43098568,
0.00225634,
0.00127007
],
[
2.21744688,
3.83621799,
0.00127007
],
[
2.21691234,
1.27993494,
6.69377494
]
] | agm005106950 | [
[
4.43131314428279,
2.558419839549605,
3.501372396982529
],
[
2.2176466735847766,
1.2803589070768095,
5.377198725072365
],
[
2.21591049298765,
1.279356520813142,
1.2578701160817973
],
[
6.650057228716768,
3.8394123360102466,
6.6017996281137705
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Th", "attached"... | [
"Ce",
"Th",
"Th",
"Ru"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.5401582,
-0.00945827,
-0.02795122
],
[
-0.00945827,
1.5510796,
-0.01613764
],
[
-0.0279511,
-0.01613758,
1.4729469
]
] | -30.147031 | [
0.596,
0.037,
0.032,
0.002
] | [
[
-0.00031889,
-0.00018411,
-0.00265149
],
[
-0.00031278,
-0.00018058,
0.00084067
],
[
0.00080961,
0.00046743,
-0.00105879
],
[
-0.00017793,
-0.00010273,
0.00286961
]
] | 0.854651 | 8.090543 | pbe | true | 767abff11f62d7bf31d55d3ab797c268_160_Ce1Th2Ru1 |
[
"Ce",
"Ru",
"Zn"
] | 14 | A8B5C | Ce8Ru5Zn | Ce8 Zn1 Ru5 | 3 | [
1,
1,
1
] | 3 | [
[
7.48882401,
0.09132015,
-0.1569912
],
[
-2.44799029,
7.07800593,
0.15699145
],
[
-2.59284383,
-3.53373903,
6.0749749
]
] | agm003681169 | [
[
-3.620920733807216,
1.8781164400871788,
6.149186944759639
],
[
-2.2304712560493494,
-1.894526562956371,
4.6675899101155265
],
[
3.9137159929479552,
0.47784386907228854,
2.211735239395747
],
[
1.540275963223061,
-0.4899970935766363,
5.239945938242724
],... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Zn", "attached"... | [
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Zn",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.35714285714285715,
0.07142857142857142
] | [
[
4.311787,
-0.00640977,
0.01101974
],
[
-0.00641018,
4.3071775,
-0.00774785
],
[
0.0110195,
-0.00774819,
4.3159904
]
] | -99.264056 | [
-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
0,
0,
0,
0,
0,
0
] | [
[
-0.00221635,
0.00020357,
0.00070948
],
[
0.00007488,
-0.00232835,
-0.00017379
],
[
-0.00203914,
-0.00322805,
-0.00222031
],
[
0.00400785,
-0.00072586,
-0.00170835
],
[
-0.00234769,
-0.00044142,
0.00371507
],
[
0.00094149,
0.00... | -0.010065 | 24.874134 | pbe | true | ed16bdab3e6e882adbf8072c8b49fac9_82_Ce8Zn1Ru5 |
[
"Ce",
"S",
"Y"
] | 16 | A8B5C3 | Ce3S8Y5 | Ce3 Y5 S8 | 3 | [
1,
1,
1
] | 3 | [
[
6.85509474,
0,
3.92662636
],
[
2.30295375,
6.45668022,
3.92662536
],
[
0.0097401,
0.00686657,
7.93011284
]
] | agm005710851 | [
[
3.43241742,
0.003433285,
5.9283696
],
[
0.00487005,
0.003433285,
3.96505642
],
[
1.156346925,
3.231773395,
5.928369099999999
],
[
3.42754737,
0,
1.96331318
],
[
4.579024245,
3.22834011,
3.92662586
],
[
0,
0,
0
],
[
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Y", "attached": n... | [
"Ce",
"Ce",
"Ce",
"Y",
"Y",
"Y",
"Y",
"Y",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.1875,
0.5,
0.3125
] | [
[
1.018301,
0.01102154,
-0.02729147
],
[
0.01102154,
1.0104387,
-0.01924147
],
[
-0.02729147,
-0.01924147,
1.0503137
]
] | -115.50676 | [
0.531,
0.531,
0.531,
-0.007,
-0.007,
0.012,
-0.007,
0.017,
-0.005,
-0.005,
-0.005,
-0.007,
-0.005,
-0.005,
-0.005,
-0.007
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00095692,
-0.00067465,
0.00106102
],
[
-0.00078028,
-0.... | 1.920331 | 18.16156 | pbe | true | dda24c820b1f2a0ab2c490ab3a7476ad_166_Ce3Y5S8 |
[
"Ce",
"Sb",
"Sn"
] | 4 | A2BC | CeSb2Sn | Ce1 Sn1 Sb2 | 3 | [
1,
1,
1
] | 3 | [
[
3.84645433,
0,
0
],
[
1.92322717,
3.33112717,
0
],
[
1.92322717,
1.11037572,
10.27712372
]
] | agm001940808 | [
[
1.9232291114474152,
1.110376842491504,
7.156917018741961
],
[
5.769679558552585,
3.331126047508496,
3.12020670125804
],
[
3.846454335,
2.220751445,
5.13856186
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ce", "attached"... | [
"Sb",
"Sb",
"Sn",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.3461175,
0,
0
],
[
0,
1.3461175,
0
],
[
0,
0,
1.2391002
]
] | -17.259032 | [
-0.005,
-0.005,
-0.002,
1.012
] | [
[
0,
0,
0.00255138
],
[
0,
0,
-0.00255138
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.274364 | 8.445295 | pbe | true | d38e22ab9eaa91af177474e14126685e_166_Ce1Sn1Sb2 |
[
"Ce",
"Sc",
"Tb"
] | 4 | A2BC | CeScTb2 | Tb2 Ce1 Sc1 | 3 | [
1,
1,
1
] | 3 | [
[
3.45886382,
0,
0
],
[
0,
3.45886382,
0
],
[
0,
0,
9.83275859
]
] | agm001146051 | [
[
1.72943191,
1.72943191,
0
],
[
0,
0,
7.442378497236631
],
[
0,
0,
2.3903800927633685
],
[
1.72943191,
1.72943191,
4.916379295
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Tb",
"Tb",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.4156393,
0,
0
],
[
0,
1.4156393,
0
],
[
0,
0,
1.544748
]
] | -21.198501 | [
-0.058,
0.009,
0.009,
0.553
] | [
[
0,
0,
0
],
[
0,
0,
0.00462447
],
[
0,
0,
-0.00462447
],
[
0,
0,
0
]
] | 0.598893 | 8.303083 | pbe | true | 63c3745b7a2ce85d50b722825789a2f3_123_Tb2Ce1Sc1 |
[
"Ce",
"Se",
"Te"
] | 10 | A2B2C | Ce2SeTe2 | Ce4 Te4 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
4.35171327,
0,
-1.15690969
],
[
0,
8.17327525,
0
],
[
0.13766656,
0,
9.28076673
]
] | agm005965828 | [
[
2.0741516028219333,
3.5293524965435448,
7.8019250723411835
],
[
3.6357002284016757,
8.092063788995445,
4.9127521403204035
],
[
0.8536796015983248,
4.005426163995445,
3.2111048996795954
],
[
2.4152282271780665,
7.615990121543545,
0.32193196765881593
],
... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Se", "attached"... | [
"Ce",
"Ce",
"Ce",
"Ce",
"Te",
"Te",
"Te",
"Te",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
1.6034017,
0,
-0.01756248
],
[
0,
1.6052773,
0
],
[
-0.01756248,
0,
1.5420094
]
] | -57.886093 | [
0.973,
0.936,
0.936,
0.973,
-0.03,
-0.028,
-0.028,
-0.03,
-0.032,
-0.032
] | [
[
0.00042575,
0.00347467,
0.00160147
],
[
-0.00041007,
0.00028769,
-0.00154248
],
[
0.00041007,
0.00028769,
0.00154248
],
[
-0.00042575,
0.00347467,
-0.00160147
],
[
-0.00072629,
-0.00096881,
-0.00273195
],
[
-0.00050537,
-0.003... | 3.996287 | 28.319944 | pbe | true | 3f3022216cc321c0cb60934281f6fee4_36_Ce4Te4Se2 |
[
"Ce",
"Se",
"Tl"
] | 13 | A8B4C | Ce4Se8Tl | Ce4 Tl1 Se8 | 3 | [
1,
1,
1
] | 3 | [
[
8.34579161,
-0.00067526,
-1.98911766
],
[
-4.8343378,
6.84978524,
-1.82165915
],
[
-0.21592689,
-0.37904815,
8.79793106
]
] | agm006047794 | [
[
0.6528348391099414,
1.3154763834407401,
7.855114429099288
],
[
2.642692080890057,
5.15458544655926,
-2.867960179099288
],
[
-1.5068064061959323,
5.22888405546765,
-1.6687399805463545
],
[
4.802333326195931,
1.2411777745323502,
6.655894230546354
],
[
... | [{"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"]}, {"mass": null, "name": "Se", "attached"... | [
"Ce",
"Ce",
"Ce",
"Ce",
"Tl",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.3076923076923077,
0.6153846153846154,
0.07692307692307693
] | [
[
1.3198786,
0.0333173,
0.04500521
],
[
0.03331709,
1.3865944,
0.12159315
],
[
0.04500483,
0.12159334,
1.5960317
]
] | -73.524976 | [
0.361,
0.361,
0.37,
0.37,
-0.003,
-0.022,
-0.022,
-0.023,
-0.024,
-0.024,
-0.023,
-0.022,
-0.022
] | [
[
-0.00070955,
-0.00138398,
0.00077003
],
[
0.00070955,
0.00138398,
-0.00077003
],
[
-0.00061812,
-0.00179406,
-0.00379403
],
[
0.00061812,
0.00179406,
0.00379403
],
[
0,
0,
0
],
[
0.00179768,
-0.00165357,
0.00011258
],
... | 1.248157 | 10.889751 | pbe | true | 9050114f63dddbc1ded3c8ac042abb47_12_Ce4Tl1Se8 |
[
"Ce",
"Si",
"Tc"
] | 20 | A6B3C | Ce6SiTc3 | Ce12 Si2 Tc6 | 3 | [
1,
1,
1
] | 3 | [
[
4.01744656,
0,
0
],
[
0,
11.24773156,
0.11660432
],
[
0,
-3.64589226,
11.04467926
]
] | agm003571431 | [
[
3.01308492,
2.916581271020212,
6.801756313241828
],
[
1.00436164,
4.685258028979788,
4.359527266758172
],
[
3.01308492,
9.997125675727055,
1.1245731424987397
],
[
1.00436164,
-2.3952863757270553,
10.03671043750126
],
[
3.01308492,
4.101066459... | [{"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"]}, {"mass": null, "name": "Si", "attached"... | [
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Si",
"Si",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.3
] | [
[
3.5058928,
0,
0
],
[
0,
3.5387433,
-0.03316367
],
[
0,
-0.03316371,
3.5094202
]
] | -145.739361 | [
0.025,
0.025,
0.289,
0.289,
0.06,
0.06,
0.423,
0.423,
0.421,
0.421,
0.019,
0.019,
-0.015,
-0.015,
-0.036,
-0.036,
-0.045,
-0.045,
-0.033,
-0.033
] | [
[
0,
-0.00039668,
-0.00173395
],
[
0,
0.00039668,
0.00173395
],
[
0,
0.00216662,
0.00089668
],
[
0,
-0.00216662,
-0.00089668
],
[
0,
0.00328844,
0.00232942
],
[
0,
-0.00328844,
-0.00232942
],
[
0,
-0.00008568,
... | 2.77791 | 29.981422 | pbe | true | 6870fb5e2cb3fd6faff54b6d8ff4cd2f_11_Ce12Si2Tc6 |
[
"Ce",
"Si",
"Th"
] | 6 | ABC | CeSiTh | Ce2 Th2 Si2 | 3 | [
1,
1,
1
] | 3 | [
[
4.17965739,
-1e-8,
-0.87160552
],
[
-0.18176057,
4.175704,
-0.87160649
],
[
-0.3218095,
-0.33612295,
8.9140737
]
] | agm005663987 | [
[
-0.090880285,
2.087852,
-0.435803245
],
[
2.089828695,
-5e-9,
-0.43580276
],
[
0.6015704702442182,
0.6283250952308339,
2.8847409238080983
],
[
3.0745168497557818,
3.2112559447691655,
4.286120766191901
],
[
1.2245085719683548,
1.27896813947775... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Si", "attached"... | [
"Ce",
"Ce",
"Th",
"Th",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.7743381,
-0.01636701,
-0.07514337
],
[
-0.01636701,
1.7729138,
-0.07848595
],
[
-0.07514337,
-0.07848595,
1.4296678
]
] | -40.773293 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00061106,
-0.00063824,
-0.00293024
],
[
0.00061106,
0.00063824,
0.00293024
],
[
0.00030681,
0.00032045,
0.00147125
],
[
-0.00030681,
-0.00032045,
-0.00147125
]
] | 0.000355 | 10.06054 | pbe | true | 84240a35737b06a13449e410e437beb5_139_Ce2Th2Si2 |
[
"Ce",
"Si",
"Tm"
] | 4 | A2BC | CeSi2Tm | Ce1 Tm1 Si2 | 3 | [
1,
1,
1
] | 3 | [
[
4.57325301,
0,
0
],
[
2.2866265,
3.96055328,
0
],
[
2.2866265,
1.32018443,
5.11578775
]
] | agm001933577 | [
[
6.859879484697656,
3.9605532692342353,
3.7387394946063273
],
[
2.286626525302345,
1.3201844407657648,
1.3770482553936725
],
[
4.573253005000001,
2.640368855,
2.557893875
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Si", "attached"... | [
"Si",
"Si",
"Tm",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.285456,
0,
0
],
[
0,
1.285456,
0
],
[
0,
0,
1.5598915
]
] | -23.243049 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.0008121
],
[
0,
0,
0.0008121
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000214 | 4.142419 | pbe | true | df551e19daa04a6364c02741abaabcc6_166_Ce1Tm1Si2 |
[
"Ce",
"Sm",
"Y"
] | 20 | A12B7C | CeSm7Y12 | Ce1 Sm7 Y12 | 3 | [
1,
1,
1
] | 3 | [
[
8.55396641,
1.04098946,
1.56248021
],
[
-1.37858811,
8.50608578,
1.56248021
],
[
-1.37858811,
-1.83425652,
8.45164734
]
] | agm003702176 | [
[
0,
0,
0
],
[
7.251437140168264,
6.615874018610518,
3.091926436693213
],
[
1.4581655456955926,
8.250786067371667,
2.259952455443813
],
[
7.5199442719011085,
0.6624823562936527,
4.280263752195552
],
[
2.8983950949999997,
3.85640936,
5.78830... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Y", "attached":... | [
"Ce",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y"
] | 2023-11-16 06:57:59 | [
0.05,
0.35,
0.6
] | [
[
0.39084178,
-0.00454764,
-0.00682582
],
[
-0.00454765,
0.3882089,
-0.00908197
],
[
-0.00682581,
-0.00908198,
0.38062802
]
] | -111.998174 | [
0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.001,
0.001,
0,
0.001,
0.001,
0,
0.001,
0.001,
0,
0
] | [
[
0,
0,
0
],
[
0.00250826,
-0.0020096,
0.00070187
],
[
0.0026278,
0.00006503,
-0.00197811
],
[
-0.00066822,
-0.00280467,
0.00158423
],
[
0,
0,
0
],
[
0.00066822,
0.00280467,
-0.00158423
],
[
-0.0026278,
-0.000065... | 0.01246 | 41.194725 | pbe | true | f9387d094ebd956843caccf7ff050c78_148_Ce1Sm7Y12 |
[
"Ce",
"Tb",
"Zn"
] | 7 | A4B2C | CeTb2Zn4 | Tb2 Ce1 Zn4 | 3 | [
1,
1,
1
] | 3 | [
[
4.96208644,
0,
-1.5817667
],
[
-0.50422019,
4.93640245,
-1.5817667
],
[
-0.42949028,
-0.47559508,
7.22671391
]
] | agm006013428 | [
[
3.0344927984628436,
3.3602346452147196,
0.9453165268099011
],
[
0.9938831715371567,
1.1005727247852808,
3.117863983190099
],
[
0,
0,
0
],
[
1.1463692708763216,
4.016801996535404,
3.5962202563088237
],
[
3.8795225858763214,
1.5486007715354033,... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Zn", "attached"... | [
"Tb",
"Tb",
"Ce",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
3.3364935,
-0.05962008,
-0.16890106
],
[
-0.05962008,
3.3243146,
-0.1870322
],
[
-0.16890106,
-0.1870322,
2.8604825
]
] | -20.973715 | [
0.013,
0.013,
0.555,
0.005,
0.005,
0.005,
0.005
] | [
[
-0.00059035,
-0.00065373,
-0.00185197
],
[
0.00059035,
0.00065373,
0.00185197
],
[
0,
0,
0
],
[
0.00090616,
0.00100343,
0.00284267
],
[
0.00090616,
0.00100343,
0.00284267
],
[
-0.00090616,
-0.00100343,
-0.00284267
],
[... | 0.709751 | 8.35197 | pbe | true | 14e12a9a9c5477bd1a7bf5e64505d5c5_139_Tb2Ce1Zn4 |
[
"Ce",
"Tl",
"Tm"
] | 8 | A5B2C | CeTl5Tm2 | Ce1 Tm2 Tl5 | 3 | [
1,
1,
1
] | 3 | [
[
6.32087491,
-0.21336238,
-2.02932848
],
[
-3.41075724,
5.32530648,
-2.0310579
],
[
0.11748377,
0.20859201,
6.63778438
]
] | agm005848595 | [
[
2.3836739055362672,
4.187368706235288,
3.4770493684848445
],
[
-0.8389928413406135,
4.187819828221022,
1.1759554202197797
],
[
4.026516862241884,
1.4179884811240127,
1.1756888281052857
],
[
0.8667812501630271,
1.5264492472924693,
2.192523430358424
],
... | [{"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"]}, {"mass": null, "name": "Tm", "attached"... | [
"Ce",
"Tm",
"Tm",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.125,
0.625,
0.25
] | [
[
2.0529258,
-0.06156631,
0.04764488
],
[
-0.06156633,
1.9794143,
0.08457502
],
[
0.04764494,
0.08457486,
2.0186136
]
] | -28.295183 | [
0.912,
0.055,
0.055,
0.008,
0.008,
0.008,
0.008,
0.006
] | [
[
0.00063157,
-0.00054562,
0.00013353
],
[
-0.00057455,
0.00026556,
0.00118203
],
[
-0.00136243,
-0.00106911,
-0.0000545
],
[
0.0003884,
-0.00036261,
-0.00003746
],
[
-0.0008509,
-0.00031445,
0.00038546
],
[
-0.00000282,
0.00060... | 1.317616 | 12.560108 | pbe | true | e08f0434fb7baad1d78360da3c5c1bba_107_Ce1Tm2Tl5 |
[
"Ce",
"Tl",
"Zr"
] | 3 | ABC | CeTlZr | Ce1 Zr1 Tl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.22483815,
0,
0
],
[
0,
3.22483815,
0
],
[
-1.61241908,
-1.61241908,
7.39071212
]
] | agm001839942 | [
[
-5.957420006202865e-11,
-5.957420006202865e-11,
0.08805915239586079
],
[
1.6124190894912636,
1.6124190894912636,
2.4136986000879266
],
[
-1.9431689768169956e-8,
-1.9431689768169956e-8,
4.888954367516213
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ce", "attached"... | [
"Tl",
"Zr",
"Ce"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.8574023,
0,
0
],
[
0,
2.8574023,
0
],
[
0,
0,
2.697484
]
] | -16.971356 | [
0,
0,
0
] | [
[
0,
0,
0.00299089
],
[
0,
0,
0.00445556
],
[
0,
0,
-0.00744646
]
] | -0.000267 | 5.716882 | pbe | true | 362fb6b52c6bf9fed0924ca31ab0e79d_107_Ce1Zr1Tl1 |
[
"Cl",
"Co",
"Cr"
] | 5 | A3BC | ClCoCr3 | Cr3 Co1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.08122727,
0,
0
],
[
0,
4.08122727,
0
],
[
0,
0,
4.08122727
]
] | agm002447744 | [
[
0,
2.040613635,
0
],
[
0,
0,
2.040613635
],
[
2.040613635,
0,
0
],
[
2.040613635,
2.040613635,
2.040613635
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Co", "attached"... | [
"Cr",
"Cr",
"Cr",
"Co",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
7.2806325,
0,
0
],
[
0,
7.2806325,
0
],
[
0,
0,
7.2806325
]
] | -32.537329 | [
0.154,
0.311,
0.16,
1.897,
-0.004
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.50348 | 4.605913 | pbe | true | 2b833bee6cbdd8a37d85b29779ee8cf7_221_Cr3Co1Cl1 |
[
"Cl",
"Co",
"Dy"
] | 11 | A5B4C2 | Cl5Co2Dy4 | Dy4 Co2 Cl5 | 3 | [
1,
1,
1
] | 3 | [
[
3.59932305,
-0.00018318,
-0.81905042
],
[
-0.74793542,
7.39243683,
-3.28846505
],
[
1.05895992,
1.4166407,
12.98199002
]
] | agm005684827 | [
[
2.1457164161712763,
5.177900844432624,
1.113462204743135
],
[
4.444818090595566,
3.5262877357835665,
11.224385275802575
],
[
1.7646311338287235,
3.630993505567376,
7.761012345256865
],
[
-0.5344705405955664,
5.282606614216434,
-2.349910725802576
],
[... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Co", "attached"... | [
"Dy",
"Dy",
"Dy",
"Dy",
"Co",
"Co",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.45454545454545453,
0.18181818181818182,
0.36363636363636365
] | [
[
0.11355872,
0.01265029,
0.05144776
],
[
0.01265029,
0.24078438,
0.05569066
],
[
0.05144776,
0.05569066,
0.3282183
]
] | -55.045452 | [
0.007,
-0.091,
0.007,
-0.091,
0.524,
0.524,
-0.001,
-0.001,
-0.001,
-0.003,
-0.001
] | [
[
-0.00077797,
-0.00160087,
-0.00342175
],
[
0.00035801,
-0.00353851,
0.00157408
],
[
0.00077797,
0.00160087,
0.00342175
],
[
-0.00035801,
0.00353851,
-0.00157408
],
[
0.00126752,
0.00260822,
0.00557491
],
[
-0.00126752,
-0.0026... | 0.763494 | 5.227576 | pbe | true | 17a484ea0a5d3fc2955a4e7d9d50d096_71_Dy4Co2Cl5 |
[
"Cl",
"Co",
"Ir"
] | 4 | A2BC | Cl2CoIr | Co1 Ir1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.12047256,
3.12047256
],
[
3.12047256,
0,
3.12047256
],
[
3.12047256,
3.12047256,
0
]
] | agm002659096 | [
[
3.12047256,
3.12047256,
3.12047256
],
[
0,
0,
0
],
[
1.56023628,
1.56023628,
1.56023628
],
[
4.68070884,
4.68070884,
4.68070884
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ir", "attached"... | [
"Ir",
"Co",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
6.190945,
0,
0
],
[
0,
6.190945,
0
],
[
0,
0,
6.190945
]
] | -15.655621 | [
0.811,
2.003,
0.164,
0.164
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.119164 | 5.937124 | pbe | true | c2ab58f3d1734b6d074392e89533492a_225_Co1Ir1Cl2 |
[
"Cl",
"Co",
"K"
] | 84 | A4B2C | Cl4CoK2 | Cl48 Co12 K24 | 3 | [
1,
1,
1
] | 3 | [
[
7.36319909,
0,
0
],
[
0,
12.54030221,
0
],
[
0,
0,
27.23224247
]
] | mp-23515 | [
[
2.3890152741553696,
6.980757863583506,
0.16406718049870778
],
[
6.070614819155369,
5.5595443464164935,
27.06817528950129
],
[
2.3890152741553696,
11.829695451416494,
13.780188415498706
],
[
6.070614819155369,
0.7106067585835064,
13.452054054501293
],
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "K", "attached":... | [
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"... | 2014-02-19 08:28:15 | [
0.5714285714285714,
0.14285714285714285,
0.2857142857142857
] | [
[
-0.29226148,
0,
0
],
[
0,
-0.24262959,
0
],
[
0,
0,
-0.30005155
]
] | -317.083853 | [] | [
[
0.00006711,
0.00013005,
-0.00159378
],
[
0.00006711,
-0.00013005,
0.00159378
],
[
0.00006711,
-0.00013005,
-0.00159378
],
[
0.00006711,
0.00013005,
0.00159378
],
[
0.00027746,
-0.00209477,
-0.00052601
],
[
0.00027746,
0.002094... | null | 0.439342 | pbe | true | b90cf54cc1b4fe1b7a98927794b5e604_33_K24Co12Cl48 |
[
"Cl",
"Co",
"P"
] | 4 | A2BC | Cl2CoP | Co1 P1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.46632653,
-0.72387132,
-2.5e-7
],
[
0.71958697,
4.4670188,
-2.5e-7
],
[
-2.592958,
-1.87157464,
3.20091092
]
] | agm003993223 | [
[
0,
0,
0
],
[
0.35979286,
2.23350895,
1.60045521
],
[
2.59295675,
1.87157374,
-2.5e-7
],
[
2.2331626399999998,
-0.36193611000000003,
1.60045521
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "P", "attached":... | [
"Cl",
"Cl",
"Co",
"P"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.8461279,
-0.05311826,
-4.1e-7
],
[
-0.05311826,
0.88137984,
-2.9e-7
],
[
-4.1e-7,
-2.9e-7,
0.9197183
]
] | -12.974468 | [
-0.175,
-0.057,
1.597,
-0.336
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.554005 | 5.758885 | pbe | true | 27103521e6f2be50a141d69610c4dd03_216_Co1P1Cl2 |
[
"Cl",
"Co",
"Pb"
] | 3 | ABC | ClCoPb | Co1 Pb1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.92090063,
0,
0
],
[
2.46045031,
4.26162495,
0
],
[
2.46045031,
1.42054165,
4.01789854
]
] | agm004161115 | [
[
7.381350937500001,
4.26162495,
3.013423905
],
[
4.920900625000001,
2.8410833,
2.00894927
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Co", "attached"... | [
"Pb",
"Co",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.312925,
0,
0
],
[
0,
2.312925,
0
],
[
0,
0,
2.312925
]
] | -10.765484 | [
-0.08,
2.014,
0.013
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.926673 | 2.462411 | pbe | true | 7e63901f2bdfbe2feae5944e42a8f2c7_216_Co1Pb1Cl1 |
[
"Cl",
"Co",
"Si"
] | 5 | A3BC | Cl3CoSi | Co1 Si1 Cl3 | 3 | [
1,
1,
1
] | 3 | [
[
4.93372025,
0,
0
],
[
0,
4.93372025,
0
],
[
0,
0,
4.93372025
]
] | agm002598193 | [
[
0,
0,
0
],
[
2.466860125,
2.466860125,
2.466860125
],
[
0,
2.466860125,
0
],
[
0,
0,
2.466860125
],
[
2.466860125,
0,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Si", "attached"... | [
"Si",
"Co",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-0.17735505,
0,
0
],
[
0,
-0.17735505,
0
],
[
0,
0,
-0.17735505
]
] | -16.565093 | [
0.002,
2.252,
0.017,
0.009,
0.013
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.528899 | 17.976383 | pbe | true | 2c13586298b59b0fd15f82f22043e9bb_221_Co1Si1Cl3 |
[
"Cr",
"F",
"Li"
] | 30 | A9B4C2 | Cr2F9Li4 | Li8 Cr4 F18 | 3 | [
1,
1,
1
] | 3 | [
[
5.35733657,
-0.17060649,
0.12240542
],
[
2.53240009,
4.30033889,
0.02172435
],
[
0.26037484,
-0.26381139,
14.04484485
]
] | agm005641135 | [
[
2.8106977729585587,
1.2440690883743972,
13.742641765235879
],
[
2.812862806843358,
1.2060369802221467,
6.947799034935502
],
[
5.339413727041441,
2.621851921625603,
0.44633285476412105
],
[
2.8444681567781362,
1.2534143255178942,
2.5897977564941965
],
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Li", "attached": ... | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.13333333333333333,
0.6,
0.26666666666666666
] | [
[
3.0737653,
-0.43420562,
0.38490084
],
[
-0.43420583,
2.6305702,
-0.19840495
],
[
0.38490036,
-0.1984054,
2.8550692
]
] | -162.617753 | [
0.001,
0.001,
0.001,
0.001,
0.001,
0,
0,
0.001,
3.804,
2.944,
3.804,
2.944,
-0.008,
0.003,
0.005,
-0.008,
0.003,
0.005,
0.005,
0.015,
0.005,
0.002,
0,
0,
0.005,
0.015,
0.005,
0.002,
0,
0
] | [
[
0.00042511,
-0.00006308,
0.00215755
],
[
-0.00129428,
0.00042708,
-0.00153351
],
[
-0.00042511,
0.00006308,
-0.00215755
],
[
0.00034622,
-0.00082524,
-0.00070645
],
[
0.00129428,
-0.00042708,
0.00153351
],
[
-0.00037858,
-0.00... | 14.000001 | 0 | pbe | true | d9fb9fc946bafe4ac87aad709f34ecc6_2_Li8Cr4F18 |
[
"Cl",
"Co",
"Ta"
] | 4 | A2BC | ClCoTa2 | Ta2 Co1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.52175534,
0,
0
],
[
2.26087767,
3.91595499,
0
],
[
2.26087767,
1.30531833,
3.69199777
]
] | agm003929947 | [
[
4.52175534,
2.61063666,
1.845998885
],
[
6.7826330100000005,
3.91595499,
2.7689983275
],
[
0,
0,
0
],
[
2.26087767,
1.30531833,
0.9229994425
]
] | [{"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"]}, {"mass": null, "name": "Co", "attached"... | [
"Cl",
"Co",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.7687526,
0,
0
],
[
0,
1.7687526,
0
],
[
0,
0,
1.7687526
]
] | -28.737398 | [
0,
0.002,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000753 | 3.430455 | pbe | true | a5104ecfebd2342653d704ca42d7724f_216_Ta2Co1Cl1 |
[
"Cl",
"Co",
"Tl"
] | 4 | A2BC | ClCoTl2 | Tl2 Co1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.66147656,
-0.02833088,
0.01634233
],
[
1.8634402,
3.15195239,
0.01634233
],
[
1.78952857,
1.01174555,
7.86577506
]
] | agm004021262 | [
[
5.523372672220344,
3.122748529366716,
0.3392642375995246
],
[
3.6587667527796572,
2.068556510633284,
3.642650282400475
],
[
1.8286113325,
1.033841765,
1.97461493
],
[
5.4858339975,
3.101525295,
5.9238447899999995
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Cl", "attached"... | [
"Tl",
"Tl",
"Co",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.7907798,
-0.17849186,
0.08861832
],
[
-0.17849186,
4.005574,
0.05010213
],
[
0.08861846,
0.05010221,
3.7307487
]
] | -13.088997 | [
-0.032,
-0.032,
0.89,
-0.017
] | [
[
-0.00182372,
-0.00103108,
0.00437989
],
[
0.00182372,
0.00103108,
-0.00437989
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.707958 | 3.638769 | pbe | true | 40c7e374902ce5864a27bacbdb9de33f_166_Tl2Co1Cl1 |
[
"Cl",
"Co",
"Yb"
] | 6 | ABC | ClCoYb | Yb2 Co2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.85064137,
0,
0
],
[
-1.92532069,
3.33475325,
0
],
[
0,
0,
11.07850686
]
] | agm002332260 | [
[
0,
0,
2.1602255273284126
],
[
0,
0,
8.918281332671587
],
[
1.9253207025865404,
1.1115844055508224,
0.0060786659290134
],
[
-2.2586540331101898e-8,
2.2231688444491775,
11.072428194070985
],
[
-2.2586540331101898e-8,
2.2231688444491775,
3.6... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Yb", "attached"... | [
"Yb",
"Yb",
"Co",
"Co",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.3933644,
0,
0
],
[
0,
0.3933644,
0
],
[
0,
0,
0.36498266
]
] | -27.764831 | [
-0.118,
-0.118,
1.22,
1.22,
-0.016,
-0.016
] | [
[
0,
0,
-0.00502666
],
[
0,
0,
0.00502666
],
[
0,
0,
0.00057775
],
[
0,
0,
-0.00057775
],
[
0,
0,
0.00069787
],
[
0,
0,
-0.00069787
]
] | 2.034029 | 1.552179 | pbe | true | 4b117de6e8a5de7a7c6c7b2affae2c7b_164_Yb2Co2Cl2 |
[
"Cl",
"Cr",
"Ge"
] | 8 | A2BC | Cl2CrGe | Cr2 Ge2 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
6.1745386,
0,
0
],
[
0,
6.1745386,
0
],
[
3.0872693,
3.0872693,
4.89936199
]
] | agm002813866 | [
[
3.0872693,
3.0872693,
0
],
[
3.0872693,
6.1745386,
2.449680995
],
[
0,
0,
0
],
[
6.1745386,
3.0872693,
2.449680995
],
[
4.062911354946072,
1.54363465,
1.2248404975
],
[
2.111627245053928,
4.6309039499999995,
1.2248404975
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ge", "attached"... | [
"Cr",
"Cr",
"Ge",
"Ge",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
2.7500906,
0,
0
],
[
0,
2.7500906,
0
],
[
0,
0,
2.6281645
]
] | -32.25081 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00057272,
0,
0
],
[
-0.00057272,
0,
0
],
[
0,
-0.00057272,
0
],
[
0,
0.00057272,
0
]
] | -0.000003 | 5.177411 | pbe | true | 49a6667a4195cbcd1e1dbd1c98109b9b_122_Cr2Ge2Cl4 |
[
"Cl",
"Cr",
"Li"
] | 8 | A6BC | Cl6CrLi | Li1 Cr1 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
6.27384771,
0.37545612,
0
],
[
1.91931157,
5.71249018,
0
],
[
0.95965578,
2.85624509,
5.74888747
]
] | agm003767643 | [
[
0,
0,
0
],
[
4.09657964,
3.04397315,
0
],
[
6.201068488026104,
4.762826276414499,
4.134561695811199
],
[
5.241412686024923,
1.9065811292895967,
1.6143257741888006
],
[
3.911402373975077,
7.0376102607104025,
4.134561695811199
],
[
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Li", "attached"... | [
"Li",
"Cr",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
0.4434492,
0.00455898,
0
],
[
0.00455933,
-0.10795982,
0
],
[
0,
0,
0.43695635
]
] | -29.699263 | [
0.004,
1.777,
-0.064,
-0.064,
-0.064,
-0.064,
-0.259,
-0.259
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00214006,
-0.0016208,
0.00096568
],
[
0.00214006,
-0.0016208,
-0.00096568
],
[
-0.00214006,
0.0016208,
0.00096568
],
[
-0.00214006,
0.0016208,
-0.00096568
],
[
0.00109805,
0.0027982,... | 0.948896 | 7.619486 | pbe | true | 65c6b1b44688d20d601fd2153e7c9ccd_12_Li1Cr1Cl6 |
[
"Cl",
"Cr",
"Mg"
] | 5 | A3BC | ClCrMg3 | Mg3 Cr1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.77717093,
0,
0
],
[
0,
4.77717093,
0
],
[
0,
0,
4.77717093
]
] | agm002522568 | [
[
2.388585465,
2.388585465,
2.388585465
],
[
0,
2.388585465,
0
],
[
0,
0,
2.388585465
],
[
2.388585465,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Mg", "attached"... | [
"Cr",
"Mg",
"Mg",
"Mg",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
1.7029185,
0,
0
],
[
0,
1.7029185,
0
],
[
0,
0,
1.7029185
]
] | -12.388515 | [
-0.001,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000108 | 10.314139 | pbe | true | 9d0323bf60eae3b1a3afc3792f5cbfb4_221_Mg3Cr1Cl1 |
[
"Cl",
"Cr",
"Os"
] | 10 | A2B2C | Cl2CrOs2 | Cr2 Os4 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
6.42660986,
0,
0
],
[
0,
6.42660986,
0
],
[
0,
0,
4.55661695
]
] | agm002968335 | [
[
0,
0,
0
],
[
3.21330493,
3.21330493,
0
],
[
2.352046986908509,
5.56535191690851,
0
],
[
5.56535191690851,
4.074562873091491,
0
],
[
4.074562873091491,
0.8612579430914911,
0
],
[
0.8612579430914911,
2.352046986908509,
0
]... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Os", "attached"... | [
"Cr",
"Cr",
"Os",
"Os",
"Os",
"Os",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
3.4324212,
0,
0
],
[
0,
3.4324212,
0
],
[
0,
0,
3.5503654
]
] | -63.466775 | [
2.807,
2.807,
-0.708,
-0.708,
-0.708,
-0.708,
-0.016,
-0.016,
-0.016,
-0.016
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00312422,
0.00312422,
0
],
[
0.00312422,
-0.00312422,
0
],
[
-0.00312422,
-0.00312422,
0
],
[
-0.00312422,
0.00312422,
0
],
[
-0.00150198,
-0.00150198,
0
],
[
-0.00150198... | 3.144804 | 8.481504 | pbe | true | e5506eb73280d533ef6ee6331cdaf770_127_Cr2Os4Cl4 |
[
"Cl",
"Cr",
"Pt"
] | 8 | A6BC | Cl6CrPt | Cr1 Pt1 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
6.15924814,
-1e-8,
0
],
[
-3.07962449,
5.33406575,
0
],
[
0,
0,
17.70980546
]
] | agm2000143437 | [
[
-2.7999999744669983e-7,
3.5560437944395615,
8.854902907098054
],
[
0,
0,
8.854902907098054
],
[
-1.0553350379728943,
5.176209511737199,
10.209805387463613
],
[
1.9307715931166272,
3.659907599337642,
10.209805387463613
],
[
-0.8754373951437242,
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pt", "attached"... | [
"Cr",
"Pt",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
0.31372204,
-3e-8,
0
],
[
-3e-8,
0.31372207,
0
],
[
0,
0,
-0.3521441
]
] | -32.261726 | [
2.837,
0.587,
0.046,
0.046,
0.046,
0.046,
0.046,
0.046
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00122969,
0.0017817,
-0.00468426
],
[
0.00215785,
0.00017409,
-0.00468426
],
[
-0.00092816,
-0.00195579,
-0.00468426
],
[
0.00092816,
-0.00195579,
0.00468426
],
[
-0.00215785,
0.000... | 4.048795 | 6.785383 | pbe | true | bef3a34eea4856e86c7b3934194d7f72_149_Cr1Pt1Cl6 |
[
"Cl",
"Cr",
"Re"
] | 4 | A2BC | ClCr2Re | Cr2 Re1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
2.91797282,
0,
0
],
[
0,
2.91797282,
0
],
[
0,
0,
7.06984089
]
] | agm003996519 | [
[
0,
0,
3.1589504069775165
],
[
1.45898641,
1.45898641,
5.479089219593283
],
[
0,
0,
0.1935344906178474
],
[
1.45898641,
1.45898641,
1.7731872885097624
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Re", "attached"... | [
"Re",
"Cl",
"Cr",
"Cr"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.4635844,
0,
0
],
[
0,
5.4635844,
0
],
[
0,
0,
5.7359567
]
] | -31.763855 | [
0.308,
0.006,
2.788,
-0.915
] | [
[
0,
0,
0.01251998
],
[
0,
0,
-0.00600547
],
[
0,
0,
-0.00031593
],
[
0,
0,
-0.00619858
]
] | 2.400626 | 2.696207 | pbe | true | bfffdc7cde0afe4a94eabdf0e5075864_99_Cr2Re1Cl1 |
[
"Cl",
"Cr",
"Rh"
] | 4 | A2BC | Cl2CrRh | Cr1 Rh1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.51547049,
0,
0
],
[
0,
4.51547049,
0
],
[
0,
0,
3.29501066
]
] | agm004026619 | [
[
2.257735245,
0,
1.64750533
],
[
0,
2.257735245,
1.64750533
],
[
0,
0,
0
],
[
2.257735245,
2.257735245,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Rh", "attached"... | [
"Cr",
"Rh",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
5.1514554,
0,
0
],
[
0,
5.1514554,
0
],
[
0,
0,
5.4109178
]
] | -19.436312 | [
3.978,
-1.123,
-0.084,
-0.084
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.131948 | 5.229365 | pbe | true | 3831ddcb03aea96324bad295db8e8f81_123_Cr1Rh1Cl2 |
[
"Cl",
"Cr",
"Sc"
] | 6 | A4BC | ClCrSc4 | Sc4 Cr1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.20692658,
4.20692658
],
[
4.20692658,
0,
4.20692658
],
[
4.20692658,
4.20692658,
0
]
] | agm005424408 | [
[
3.1350767389861876,
5.278776463083079,
5.278776463083079
],
[
5.278776463083079,
5.278776463083079,
3.1350767389861876
],
[
5.278776463083079,
3.1350767389861876,
5.278776463083079
],
[
3.1350767389861876,
3.1350767389861876,
3.1350767389861876
],
[
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Sc",
"Sc",
"Sc",
"Cr",
"Cl"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
2.8690903,
0,
0
],
[
0,
2.8690903,
0
],
[
0,
0,
2.8690903
]
] | -33.367564 | [
-0.005,
-0.005,
-0.005,
-0.005,
3.833,
0.038
] | [
[
-0.00167778,
0.00167778,
0.00167778
],
[
0.00167778,
0.00167778,
-0.00167778
],
[
0.00167778,
-0.00167778,
0.00167778
],
[
-0.00167778,
-0.00167778,
-0.00167778
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.615954 | 8.624098 | pbe | true | aa531bc095284de8a4d3663775ef75f4_216_Sc4Cr1Cl1 |
[
"Cl",
"Cr",
"Sr"
] | 4 | A2BC | Cl2CrSr | Sr1 Cr1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
7.98020551,
-0.45050426,
-0.2685559
],
[
7.04845018,
3.76908267,
-0.2685559
],
[
7.04845018,
1.55641563,
3.44320734
]
] | agm003969126 | [
[
16.552775732195297,
3.6551295951143032,
2.1789064206699384
],
[
0.354728313987399,
0.07832994173650801,
0.046694271308058
],
[
4.488415150680098,
0.9911170982943329,
0.5908275898058128
],
[
11.719739608137203,
2.5879144248548553,
1.5427150282161903
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sr",
"Cl",
"Cl",
"Cr"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.9675944,
0.00683226,
0.00407287
],
[
0.00683226,
0.9381622,
0.00089936
],
[
0.00407287,
0.00089936,
0.93718964
]
] | -18.489453 | [
-0.045,
-0.009,
-0.031,
4.014
] | [
[
0.00182583,
0.00040317,
0.00024034
],
[
-0.00558878,
-0.0012341,
-0.00073567
],
[
0.00145307,
0.00032086,
0.00019127
],
[
0.00230988,
0.00051006,
0.00030406
]
] | 4.306704 | 3.043117 | pbe | true | b7396b72a630c3232731a669e99cd1aa_160_Sr1Cr1Cl2 |
[
"Cs",
"F",
"Mg"
] | 12 | A7B3C2 | Cs3F7Mg2 | Cs3 Mg2 F7 | 3 | [
1,
1,
1
] | 3 | [
[
4.20412925,
0,
0
],
[
0,
4.24788383,
0
],
[
0,
-2.12394192,
12.3164411
]
] | agm003350353 | [
[
2.102064625,
2.123941915,
0
],
[
2.102064625,
2.123941891990606,
4.359958444030089
],
[
2.102064625,
1.800939425501028e-8,
7.9564826559699116
],
[
0,
2.123939786913342,
10.20969783847157
],
[
0,
0.000002123086658504652,
2.10674326152843
... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Cs", "attached": ... | [
"Cs",
"Cs",
"Cs",
"Mg",
"Mg",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.5833333333333334,
0.16666666666666666
] | [
[
1.6476371,
0,
0
],
[
0,
1.3748044,
0
],
[
0,
0,
2.5909157
]
] | -56.194336 | [
0.002,
0.004,
0.004,
0,
0,
0.01,
0.046,
0.004,
0.01,
0.008,
0.008,
0.046
] | [
[
0,
0,
0
],
[
0,
0,
-0.00342749
],
[
0,
0,
0.00342749
],
[
0,
0,
0.00077728
],
[
0,
0,
-0.00077728
],
[
0,
0,
0.00449665
],
[
0,
0,
0.00421783
],
[
0,
0,
0
],
[
0,
0,
-0.00449... | 0.158772 | 0 | pbe | true | 5799b7b54f088bc4dc01146383123cfb_65_Cs3Mg2F7 |
[
"Cl",
"Cr",
"Tl"
] | 8 | A2BC | ClCrTl2 | Tl4 Cr2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
8.91926755,
4e-8,
0
],
[
-8.7e-7,
5.48234135,
0
],
[
0,
0,
17.48382982
]
] | agm2000086625 | [
[
8.919267143396933,
2.000174881433565,
8.929093120448659
],
[
4.459632844204641,
4.741343124203371,
8.929094519155043
],
[
5.978320069611416,
2.1077736021628457,
9.507475345047482
],
[
2.940946365454446,
2.107773643364631,
9.507476219238972
],
[
1... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cl", "attached"... | [
"Cr",
"Cr",
"Tl",
"Tl",
"Tl",
"Tl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.9818757,
-1.5e-7,
0
],
[
-1.5e-7,
0.9821017,
-0.02165485
],
[
0,
-0.02165486,
-0.32449532
]
] | -30.900748 | [
3.852,
3.852,
0.024,
0.024,
0.024,
0.024,
0.021,
0.021
] | [
[
0,
0.00302979,
-0.0055686
],
[
0,
0.00302979,
-0.0055686
],
[
0.00093051,
-0.00198961,
0.00054448
],
[
-0.00093051,
-0.00198961,
0.00054448
],
[
0.00093051,
-0.00198961,
0.00054448
],
[
-0.00093051,
-0.00198961,
0.00054448... | 9.185544 | 3.520753 | pbe | true | d1fc61fe34b3dce39a284385217c061e_8_Tl4Cr2Cl2 |
[
"Cl",
"Cr",
"Zn"
] | 8 | A6BC | Cl6CrZn | Zn1 Cr1 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
6.1680327,
0,
0
],
[
-3.08401661,
5.34167312,
0
],
[
0,
0,
17.69488022
]
] | agm2000143451 | [
[
-3.0840165791598335,
5.341673066583269,
8.847440286948803
],
[
-1.7333333165020106e-7,
3.5611153777221793,
8.847440286948803
],
[
-1.0287314199786706,
5.1265935897434165,
10.194880112023089
],
[
1.8701092175996141,
3.669283617401405,
10.194880112023089
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Zn", "attached"... | [
"Zn",
"Cr",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
0.28436399,
-1e-8,
0
],
[
-1e-8,
0.28436399,
0
],
[
0,
0,
-0.15573937
]
] | -29.36816 | [
0.013,
2.166,
-0.047,
-0.047,
-0.047,
-0.047,
-0.047,
-0.047
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00556776,
0.00150251,
0.00227728
],
[
0.00408509,
0.00407056,
0.00227728
],
[
0.00148266,
-0.00557308,
0.00227728
],
[
-0.00148266,
-0.00557308,
-0.00227728
],
[
-0.00408509,
0.0040... | 1.996603 | 7.596227 | pbe | true | 09f9cdcded224ea84f79ea98b63cf3ff_149_Zn1Cr1Cl6 |
[
"Cl",
"Cu",
"H"
] | 10 | A2B2C | Cl2CuH2 | Cu2 H4 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
3.56954571,
-0.01914776,
-0.64284282
],
[
-0.08370756,
3.57013846,
-0.64227662
],
[
-0.35390823,
-0.35736031,
16.5637935
]
] | agm005832436 | [
[
1.1437541038272734,
1.6591608240668985,
15.920959705656587
],
[
2.7245350186727264,
0.45846785593310174,
7.639469554343412
],
[
-0.1643333719362855,
2.976307798637795,
12.008674695677572
],
[
0.4128274483847755,
2.7628680058135635,
3.726811500961071
],... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Cl", "attached": ... | [
"Cu",
"Cu",
"H",
"H",
"H",
"H",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
-0.85817486,
-0.08895843,
-0.16521847
],
[
-0.08895835,
-0.86437696,
-0.18063894
],
[
-0.1652187,
-0.18063895,
-1.2750137
]
] | -31.714803 | [
0.456,
0.456,
0.001,
0.001,
0.001,
0.001,
0.159,
0.158,
0.159,
0.158
] | [
[
-0.03541242,
0.03323738,
-0.00324448
],
[
0.03541242,
-0.03323738,
0.00324448
],
[
0.00736438,
-0.00305719,
-0.00676186
],
[
-0.00324324,
0.00731628,
-0.00680538
],
[
-0.00736438,
0.00305719,
0.00676186
],
[
0.00324324,
-0.007... | 1.711233 | 8.121857 | pbe | true | 36df8f4662715c80a089771c1983e5ba_15_Cu2H4Cl4 |
[
"Cl",
"Cu",
"In"
] | 5 | A3BC | Cl3CuIn | In1 Cu1 Cl3 | 3 | [
1,
1,
1
] | 3 | [
[
7.58498331,
-7.3e-7,
0
],
[
0.00000231,
5.66261252,
0
],
[
0,
0,
17.44864355
]
] | agm2000076352 | [
[
3.792492762615814,
4.202625129180099,
9.460509360095664
],
[
3.7924936009937382,
1.0516205071788645,
8.54700010940956
],
[
2.053261102287294,
2.359376686827678,
9.301117048185027
],
[
5.531725877222246,
2.3593765785550036,
9.301116873698591
],
[
... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Cl", "attached"... | [
"In",
"Cu",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-0.46899047,
-1e-8,
0
],
[
-1e-8,
-0.12410195,
-0.00134941
],
[
0,
-0.00134941,
-0.48000282
]
] | -15.286676 | [
0.242,
0.243,
0.088,
0.088,
0.104
] | [
[
0,
-0.0034671,
0.00333908
],
[
1e-8,
0.01260658,
-0.00722466
],
[
-0.00126233,
-0.00145508,
0.00254606
],
[
0.00126233,
-0.00145508,
0.00254606
],
[
0,
-0.00622932,
-0.00120655
]
] | 1.026843 | 0.49273 | pbe | true | 145fcff88dea3901190803adefc6d80d_6_In1Cu1Cl3 |
[
"Cl",
"Cu",
"La"
] | 12 | A4BC | Cl4CuLa | La2 Cu2 Cl8 | 3 | [
1,
1,
1
] | 3 | [
[
7.55812644,
0.08386317,
0
],
[
-3.14260317,
6.87432568,
0
],
[
-2.20776163,
-3.47909443,
6.3367183
]
] | agm003741069 | [
[
0,
0,
0
],
[
3.7790632224999996,
0.04193158249999995,
3.16835915
],
[
-1.5713015825,
3.4371628375,
3.16835915
],
[
2.207761635,
3.479094425,
0
],
[
-1.716218604843393,
5.409970625242422,
1.9889635003247133
],
[
0.2754084323374644,... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Cl", "attached"... | [
"La",
"La",
"Cu",
"Cu",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.6249684,
0.22146603,
0
],
[
0.22146603,
-0.4165096,
0
],
[
0,
0,
-0.7655062
]
] | -53.343943 | [
0,
0,
-0.07,
-0.07,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0032189,
0.00201079,
0.00164047
],
[
0.00044866,
0.00376872,
-0.00164047
],
[
0.0032189,
0.00201079,
-0.00164047
],
[
-0.0032189,
-0.0020107... | -0.173117 | 0 | pbe | true | cdc78a2252729bfc7174bebb3d12e3bd_141_La2Cu2Cl8 |
[
"Cl",
"Cu",
"Sc"
] | 4 | A2BC | Cl2CuSc | Sc1 Cu1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.94400285,
1.29555688,
-0.13983772
],
[
3.87663493,
5.90502672,
0.13983821
],
[
-4.79903178,
-4.51890363,
2.54283575
]
] | agm003992681 | [
[
3.91604439981029,
0.28057029343075257,
1.2014991437672569
],
[
1.5629416435392178,
-0.2853341834888399,
2.542836038094569
],
[
9.909653803827068,
6.594370139013637,
4.487471498824315e-7
],
[
2.064890826410669,
2.3740453470327805,
1.3413370943910146
]
] | [{"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"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Cu",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-1.2036893,
0.15862954,
0.02981312
],
[
0.15862954,
-1.336509,
-0.04479951
],
[
0.02981312,
-0.04479951,
-1.4953735
]
] | -17.359109 | [
0,
0,
0,
0
] | [
[
-0.00516849,
-0.00343937,
0
],
[
0.01239681,
0.00824945,
0
],
[
-0.00286848,
-0.00190883,
0
],
[
-0.00435983,
-0.00290125,
0
]
] | -0.000002 | 1.98183 | pbe | true | 58103206e5be19dd679761965a04dd6a_44_Sc1Cu1Cl2 |
[
"Cl",
"Cu",
"Zr"
] | 5 | A3BC | Cl3CuZr | Zr1 Cu1 Cl3 | 3 | [
1,
1,
1
] | 3 | [
[
5.0492196,
0,
0
],
[
0,
5.0492196,
0
],
[
0,
0,
5.0492196
]
] | agm002445263 | [
[
2.5246098,
2.5246098,
2.5246098
],
[
0,
0,
0
],
[
0,
2.5246098,
0
],
[
0,
0,
2.5246098
],
[
2.5246098,
0,
0
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Cu", "attached"... | [
"Cu",
"Zr",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-0.42262447,
0,
0
],
[
0,
-0.42262447,
0
],
[
0,
0,
-0.42262447
]
] | -21.172357 | [
0.158,
0.062,
0.015,
0.017,
0.01
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.83077 | 4.145954 | pbe | true | 731d889c2439122d88a14b1f1cbc0387_221_Zr1Cu1Cl3 |
[
"Cl",
"Dy",
"Ho"
] | 5 | A3BC | ClDy3Ho | Dy3 Ho1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
5.26626698,
0,
0
],
[
0,
5.26626698,
0
],
[
0,
0,
5.26626698
]
] | agm001103484 | [
[
0,
0,
0
],
[
2.63313349,
2.63313349,
2.63313349
],
[
0,
2.63313349,
0
],
[
0,
0,
2.63313349
],
[
2.63313349,
0,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ho", "attached"... | [
"Cl",
"Ho",
"Dy",
"Dy",
"Dy"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.21760792,
0,
0
],
[
0,
0.21760792,
0
],
[
0,
0,
0.21760792
]
] | -22.43006 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000032 | 5.764503 | pbe | true | 46af74a47ae10e778f8ccf45db108643_221_Dy3Ho1Cl1 |
[
"Cl",
"Dy",
"Ir"
] | 10 | A5B4C | Cl5Dy4Ir | Dy4 Ir1 Cl5 | 3 | [
1,
1,
1
] | 3 | [
[
3.90346912,
0,
0
],
[
0,
8.30844197,
-0.08267159
],
[
-1.95173456,
-1.24137013,
9.3759966
]
] | agm003657338 | [
[
-0.000001951734560009209,
6.938609038147553,
6.531608414176007
],
[
1.9517326082654398,
5.222558876309564,
9.195613680398173
],
[
1.95173651173456,
0.12846280185244746,
2.7617165958239935
],
[
0.0000019517345599990372,
1.8445129636904365,
0.0977113296018... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ir", "attached"... | [
"Dy",
"Dy",
"Dy",
"Dy",
"Ir",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.4,
0.1
] | [
[
-0.17239746,
0,
0
],
[
0,
-0.16194762,
0.05311947
],
[
0,
0.0531195,
-0.05058505
]
] | -53.603801 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00110823,
-0.00644686
],
[
0,
-0.00245781,
-0.00290064
],
[
0,
-0.00110823,
0.00644686
],
[
0,
0.00245781,
0.00290064
],
[
0,
0,
0
],
[
0,
0.00621821,
0.00234796
],
[
0,
-0.00274837,
-0.00088575
],
... | 0 | 1.89202 | pbe | true | 7cafbd3bfa3d05857b3582fd2d4dcdf6_12_Dy4Ir1Cl5 |
[
"Cl",
"Dy",
"Tl"
] | 4 | A2BC | ClDy2Tl | Dy2 Tl1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.59324078,
0,
0
],
[
1.79662039,
3.11183779,
0
],
[
1.79662039,
1.03727926,
9.14606331
]
] | agm005122887 | [
[
1.7966204079662038,
1.0372792712767154,
6.665862854614893
],
[
1.796620372033796,
1.0372792520587728,
2.474287891297725
],
[
3.59323898337961,
2.0745574893873555,
0.0001312460084985
],
[
3.59324078,
2.0745585249978964,
4.578803827015575
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Cl", "attached"... | [
"Dy",
"Dy",
"Tl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.472109,
0,
0
],
[
0,
1.472109,
0
],
[
0,
0,
1.1306045
]
] | -16.470358 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00594206
],
[
0,
0,
0.00246046
],
[
0,
0,
-0.00110779
],
[
0,
0,
0.00458938
]
] | 0.000911 | 2.894932 | pbe | true | 7cead65d7be90258d42391f7dd48f3ec_160_Dy2Tl1Cl1 |
[
"Cl",
"F",
"H"
] | 4 | A2BC | ClF2H | H1 Cl1 F2 | 3 | [
1,
1,
1
] | 3 | [
[
3.70232921,
0.01447041,
0.08003871
],
[
-0.6970576,
3.96408399,
0.00227814
],
[
-0.00416386,
-0.58339315,
4.60444053
]
] | agm002076986 | [
[
0.71880749213486,
2.4197534409080355,
4.611060998674273
],
[
1.6627452123909199,
0.9452560817009473,
3.46171694986639
],
[
2.1973511940939003,
2.074500626587946,
2.3511501416645673
],
[
0.2769620586361728,
3.787977164426343,
0.34930332219796134
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "F", "attached": n... | [
"H",
"Cl",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.4335144,
0.10158285,
0.63323736
],
[
0.10158291,
1.7727182,
0.16432421
],
[
0.6332375,
0.16432416,
2.1522222
]
] | -12.570749 | [
0,
0,
0,
0
] | [
[
-0.0029018,
-0.00027248,
0.00068561
],
[
0.00271842,
0.00101091,
-0.00338308
],
[
0.00277576,
-0.00094542,
0.00001105
],
[
-0.00259237,
0.00020699,
0.00268642
]
] | 0 | 0 | pbe | true | ece71df893692c14a45ec6283243be71_1_H1Cl1F2 |
[
"Cl",
"F",
"Na"
] | 8 | A2BC | ClFNa2 | Na4 Cl2 F2 | 3 | [
1,
1,
1
] | 3 | [
[
4.22751949,
-0.00004116,
-0.00240169
],
[
0.00003006,
4.22751848,
-0.00240169
],
[
0.005165,
0.00516502,
8.5356368
]
] | agm005677966 | [
[
3.1761937367771598,
3.1761395615796975,
7.236128764117293
],
[
3.1730414246705765,
1.0596194709551727,
4.26541671
],
[
1.0565208132228399,
1.0565027784203018,
1.2947046558827082
],
[
1.0596731253294234,
3.1730228690448268,
4.26541671
],
[
1.06189... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "F", "attached":... | [
"Na",
"Na",
"Na",
"Na",
"Cl",
"Cl",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.82829654,
0.00035731,
-0.00184691
],
[
0.00035731,
0.8282961,
-0.00184688
],
[
-0.0018469,
-0.00184686,
0.47436026
]
] | -30.495917 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00062163,
-0.00062162,
0.00328723
],
[
0.00010281,
-0.00010281,
0
],
[
0.00062163,
0.00062162,
-0.00328723
],
[
-0.00010281,
0.00010281,
0
],
[
-0.0003956,
-0.00039559,
0.00045732
],
[
0.0003956,
0.00039559,
-0.00045732... | 0.000029 | 0 | pbe | true | 2ec5f4d66207da0950c6827657431904_129_Na4Cl2F2 |
[
"Cl",
"F",
"Sc"
] | 8 | A2BC | Cl2FSc | Sc2 Cl4 F2 | 3 | [
1,
1,
1
] | 3 | [
[
9.2621136,
0,
0
],
[
0,
9.2621136,
0
],
[
4.6310568,
4.6310568,
2.03107388
]
] | agm002824958 | [
[
0,
0,
0
],
[
9.2621136,
4.6310568,
1.01553694
],
[
4.6310568,
4.6310568,
0
],
[
4.6310568,
9.2621136,
1.01553694
],
[
8.419636470621935,
2.3155284,
0.50776847
],
[
10.104590729378064,
6.9465851999999995,
0.50776847
],
... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Cl", "attached": ... | [
"Sc",
"Sc",
"F",
"F",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
12.582241,
0,
0
],
[
0,
12.582241,
0
],
[
0,
0,
3.38884
]
] | -44.684441 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00443613,
0,
0
],
[
-0.00443613,
0,
0
],
[
0,
-0.00443613,
0
],
[
0,
0.00443613,
0
]
] | 0 | 0 | pbe | true | 75f7b7067f4e6408da212e1028ea6426_122_Sc2Cl4F2 |
[
"Cl",
"Fe",
"Mn"
] | 4 | A2BC | ClFe2Mn | Mn1 Fe2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
8.13900993,
-0.02613393,
-0.01540175
],
[
7.63840009,
2.81051768,
-0.01540175
],
[
7.63840009,
1.34801828,
2.46619009
]
] | agm004246704 | [
[
17.5618575825,
3.0993015225,
1.8265399425
],
[
0.0593724256406127,
0.0104779946152071,
0.0061750931760063
],
[
11.648532629359389,
2.055723020384793,
1.2115182018239938
],
[
5.853952527500001,
1.0331005075,
0.6088466475
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Mn", "attached"... | [
"Cl",
"Fe",
"Fe",
"Mn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
6.5342827,
-0.02255605,
-0.01329317
],
[
-0.02255605,
6.658113,
-0.00234597
],
[
-0.01329317,
-0.00234597,
6.6607113
]
] | -26.517088 | [
0.128,
2.888,
2.888,
3.326
] | [
[
0,
0,
0
],
[
0.00235422,
0.00041547,
0.00024485
],
[
-0.00235422,
-0.00041547,
-0.00024485
],
[
0,
0,
0
]
] | 9.307527 | 3.897947 | pbe | true | e8c711e948d2eebe5dc272de9b64fed2_166_Mn1Fe2Cl1 |
[
"Cl",
"Fe",
"P"
] | 8 | A2BC | Cl2FeP | Fe2 P2 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
6.08980263,
0,
0
],
[
0,
6.08980263,
0
],
[
3.04490131,
3.04490131,
4.53701636
]
] | agm002877273 | [
[
3.044901315,
3.044901315,
0
],
[
3.0449013125000004,
6.0898026275,
2.26850818
],
[
0,
0,
0
],
[
6.0898026275,
3.0449013125000004,
2.26850818
],
[
5.089014634506192,
1.5224506562500002,
1.13425409
],
[
1.000787992993808,
4.5673... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "P", "attached":... | [
"P",
"P",
"Fe",
"Fe",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.82175374,
0,
0
],
[
0,
0.82175374,
0
],
[
0,
0,
2.468058
]
] | -29.031841 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0026769,
0,
0
],
[
0.0026769,
0,
0
],
[
0,
0.0026769,
0
],
[
0,
-0.0026769,
0
]
] | 0.001327 | 12.414329 | pbe | true | 77362bc9ebea87623787ea6bcf5ea605_122_Fe2P2Cl4 |
[
"Cl",
"Fe",
"Rh"
] | 3 | ABC | ClFeRh | Fe1 Rh1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.09509187,
0,
0
],
[
2.04754593,
3.54645359,
0
],
[
2.04754593,
1.1821512,
3.34362851
]
] | agm003848712 | [
[
4.0950918650000006,
2.364302395,
1.671814255
],
[
0,
0,
0
],
[
6.142637797500001,
3.5464535925,
2.5077213824999998
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Rh", "attached"... | [
"Rh",
"Fe",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
7.003753,
0,
0
],
[
0,
7.003753,
0
],
[
0,
0,
7.003753
]
] | -15.079486 | [
0.902,
3.114,
0.173
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.230732 | 4.454644 | pbe | true | f8957e7e896b879cd0f2bd5679367fed_216_Fe1Rh1Cl1 |
[
"Cl",
"Fe",
"Ru"
] | 4 | A2BC | ClFeRu2 | Fe1 Ru2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.25658425,
-0.12649043,
-0.10409333
],
[
3.39908068,
2.56529917,
-0.10409333
],
[
0.31957327,
0.1018041,
6.59611687
]
] | agm004040483 | [
[
0.7457589385706841,
0.237570926655575,
6.458505093250931
],
[
6.315491234014419,
2.011879484656753,
5.290197461791559
],
[
2.5878140593446277,
0.824380847660655,
1.087872913255385
],
[
2.6333663412660036,
0.8388921020450579,
3.3414367826632954
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ru", "attached"... | [
"Ru",
"Ru",
"Fe",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.9248793,
0.07166414,
-0.17654692
],
[
0.07166414,
2.7227478,
-0.05624125
],
[
-0.17654765,
-0.05624148,
2.873248
]
] | -26.806189 | [
0.368,
-0.268,
2.905,
0.001
] | [
[
0.00141718,
0.00045146,
0.00088271
],
[
-0.00103729,
-0.00033044,
-0.00344808
],
[
0.00120042,
0.00038241,
0.00059745
],
[
-0.00158031,
-0.00050343,
0.00196792
]
] | 3.065235 | 4.262013 | pbe | true | 22a2d562ff9a10af7dcb5670850f4c14_8_Fe1Ru2Cl1 |
[
"Cl",
"Fe",
"Ta"
] | 4 | A2BC | Cl2FeTa | Ta1 Fe1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.70370552,
0.00226715,
0
],
[
-1.07661159,
4.57883809,
0
],
[
0,
0,
2.96395767
]
] | agm004217800 | [
[
0,
0,
0
],
[
1.813546965,
2.2905526199999997,
0
],
[
2.35185276,
0.001133575,
1.481978835
],
[
-0.538305795,
2.289419045,
1.481978835
]
] | [{"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"]}, {"mass": null, "name": "Fe", "attached"... | [
"Cl",
"Cl",
"Fe",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
2.031649,
0.428676,
0
],
[
0.428676,
2.2336724,
0
],
[
0,
0,
2.6454084
]
] | -21.339297 | [
0.05,
0.05,
2.91,
-0.025
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.006639 | 3.825835 | pbe | true | 7c119a88aa15ca029be9e2f416236d39_65_Ta1Fe1Cl2 |
[
"Cl",
"Fe",
"W"
] | 5 | A3BC | Cl3FeW | Fe1 W1 Cl3 | 3 | [
1,
1,
1
] | 3 | [
[
4.88548805,
0,
0
],
[
0,
4.88548805,
0
],
[
0,
0,
4.88548805
]
] | agm002445333 | [
[
2.442744025,
2.442744025,
2.442744025
],
[
0,
0,
0
],
[
0,
2.442744025,
0
],
[
0,
0,
2.442744025
],
[
2.442744025,
0,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached":... | [
"Fe",
"W",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.8834859,
0,
0
],
[
0,
1.8834859,
0
],
[
0,
0,
1.8834859
]
] | -23.592627 | [
3.455,
1.64,
0.056,
0.037,
0.097
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.377384 | 16.33712 | pbe | true | e4584703ae1e3035d6cef434a221a05d_221_Fe1W1Cl3 |
[
"Cl",
"Fe",
"W"
] | 22 | A7B2C2 | Cl7Fe2W2 | Fe4 W4 Cl14 | 3 | [
1,
1,
1
] | 3 | [
[
5.43377722,
4.84281202,
1.08667216
],
[
-5.43377722,
4.84281202,
1.08667216
],
[
0,
7.1487203,
12.24188428
]
] | agm005570808 | [
[
1.310735088955134,
9.694781002197004,
5.764216283472435
],
[
-1.310735088955134,
13.269141152197005,
11.885158423472436
],
[
1.3107350889551337,
3.5652031878029957,
2.5300701765275653
],
[
-1.3107350889551337,
7.139563337802995,
8.651012316527565
],
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached":... | [
"Fe",
"Fe",
"Fe",
"Fe",
"W",
"W",
"W",
"W",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6363636363636364,
0.18181818181818182,
0.18181818181818182
] | [
[
0.7270314,
0,
0
],
[
0,
0.80718106,
0.01548431
],
[
0,
0.01548444,
0.648113
]
] | -119.475354 | [
2.654,
2.654,
2.654,
2.654,
-0.331,
-0.331,
-0.331,
-0.331,
0.023,
-0.008,
0.019,
0.1,
0.023,
-0.008,
0.019,
0.019,
-0.008,
0.023,
0.1,
0.019,
-0.008,
0.023
] | [
[
-0.00247943,
-0.00517838,
0.00094308
],
[
0.00247943,
-0.00517838,
0.00094308
],
[
-0.00247943,
0.00517838,
-0.00094308
],
[
0.00247943,
0.00517838,
-0.00094308
],
[
0.00196466,
0.00383789,
-0.00032229
],
[
0.00196466,
-0.0038... | 10.06015 | 4.629921 | pbe | true | 0f81566ae560d82377c6e6f11817abb2_15_Fe4W4Cl14 |
[
"Cl",
"Ge",
"Mg"
] | 12 | A8B3C | Cl8GeMg3 | Mg3 Ge1 Cl8 | 3 | [
1,
1,
1
] | 3 | [
[
7.50049887,
7.9e-7,
0.0000017
],
[
-3.75024943,
5.30947398,
-3.74147226
],
[
0.00000182,
0.14011887,
7.92707315
]
] | agm005967199 | [
[
3.750249435,
3.95e-7,
8.5e-7
],
[
1.87512472,
2.654737385,
-1.8707352800000001
],
[
-1.875124715,
2.65473699,
-1.87073613
],
[
0,
0,
0
],
[
0.0000014437301555460814,
2.893570860670298,
4.315949949989356
],
[
3.7502535665192744,
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Mg", "attached"... | [
"Mg",
"Mg",
"Mg",
"Ge",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.08333333333333333,
0.25
] | [
[
0.37139782,
1e-7,
1.7e-7
],
[
1e-7,
0.3478231,
0.0427137
],
[
1.7e-7,
0.04271369,
0.367411
]
] | -43.088478 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00086062,
0.00230141
],
[
0,
-0.00086062,
-0.00230141
],
[
0.00184934,
0.00151239,
0.00065241
],
[
-0.00184934,
0.00151239,
0.0006524... | 0 | 0 | pbe | true | 5c4eb9159f6f1e7a569b9f61575b87f1_12_Mg3Ge1Cl8 |
[
"Cl",
"Ge",
"Pm"
] | 11 | A8B2C | Cl8Ge2Pm | Pm1 Ge2 Cl8 | 3 | [
1,
1,
1
] | 3 | [
[
7.56434816,
0.9470221,
0.71856152
],
[
1.17453115,
7.48803599,
0.12203184
],
[
1.17453115,
2.13379013,
7.17861508
]
] | agm003513898 | [
[
0,
0,
0
],
[
6.772455533962195,
8.912867664803539,
6.762718331135873
],
[
3.140954926037804,
1.6559805551964621,
1.2564901088641272
],
[
2.8378181040449726,
4.251956351589854,
6.545866819461791
],
[
7.075592355955027,
3.11984280601896,
5.... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pm", "attached"... | [
"Pm",
"Ge",
"Ge",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] | [
[
0.02997074,
-0.0955127,
-0.07247112
],
[
-0.09551271,
0.10107388,
0.02874803
],
[
-0.07247113,
0.02874803,
0.08499848
]
] | -42.041063 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00221013,
0.00090864,
0.00068944
],
[
0.00221013,
-0.00090864,
-0.00068944
],
[
-0.00097452,
-0.00269545,
0.00357289
],
[
0.00097452,
-0.00271514,
0.00355795
],
[
-0.00377185,
0.00260569,
0.00197709
],
... | -0.000001 | 6.127757 | pbe | true | 6f48f2b7cb5591a41b1ba9e6173486f7_12_Pm1Ge2Cl8 |
[
"Cl",
"Ge",
"S"
] | 6 | ABC | ClGeS | Ge2 S2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.98521723,
0,
0
],
[
0,
3.61535195,
0
],
[
0,
0,
20.44060534
]
] | agm2000111671 | [
[
2.492608615,
0,
9.261698170527646
],
[
0,
1.807675975,
11.178907169472355
],
[
2.492608615,
1.807675975,
11.066552929348404
],
[
0,
0,
9.374052410651599
],
[
2.492608615,
1.807675975,
7.500000070573339
],
[
0,
0,
12.940605... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cl", "attached": ... | [
"Ge",
"Ge",
"S",
"S",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.35617903,
0,
0
],
[
0,
0.2968407,
0
],
[
0,
0,
-0.42780086
]
] | -23.383157 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.01482045
],
[
0,
0,
-0.01482045
],
[
0,
0,
-0.00080194
],
[
0,
0,
0.00080194
],
[
0,
0,
0.00591008
],
[
0,
0,
-0.00591008
]
] | -0 | 2.925658 | pbe | true | 9d9bf22f3f381c8a69a5e71f129a1c69_59_Ge2S2Cl2 |
[
"Cl",
"Ge",
"Th"
] | 12 | A6B5C | ClGe5Th6 | Th6 Ge5 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
7.3331704,
0.17329701,
1.11105911
],
[
1.79707775,
6.22583987,
3.62857841
],
[
0.12162548,
0.07216367,
7.41632832
]
] | agm006120036 | [
[
4.042832519713386,
1.1553753311097466,
6.1358644508279205
],
[
0.6381940775802112,
2.093958131909478,
3.691540579372825
],
[
4.565124075,
3.1995684399999997,
2.36981876
],
[
8.61367955241979,
4.377342418090522,
8.464425260627175
],
[
5.2090411102... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Th", "attached"... | [
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Cl"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.4166666666666667,
0.5
] | [
[
0.9004898,
-0.05920109,
-0.05012887
],
[
-0.05920145,
1.0062364,
-0.02124177
],
[
-0.05012906,
-0.02124172,
1.0117627
]
] | -79.977391 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00015867,
0.00062103,
-0.00114413
],
[
0.00039072,
0.00152922,
-0.00281731
],
[
0,
0,
0
],
[
-0.00039072,
-0.00152922,
0.00281731
],
[
-0.00015867,
-0.00062103,
0.00114413
],
[
0.00152621,
-0.00062415,
0.00237992
],
... | -0.000003 | 7.061279 | pbe | true | 5c5f7c35887c85652d5c25a887ba01e2_12_Th6Ge5Cl1 |
[
"Cl",
"H",
"Ir"
] | 5 | A3BC | ClH3Ir | H3 Ir1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.61765801,
0,
0
],
[
0,
3.61765801,
0
],
[
0,
0,
3.61765801
]
] | agm002494626 | [
[
0,
1.808829005,
0
],
[
0,
0,
1.808829005
],
[
1.808829005,
0,
0
],
[
0,
0,
0
],
[
1.808829005,
1.808829005,
1.808829005
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Cl", "attached": ... | [
"H",
"H",
"H",
"Ir",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
7.0799646,
0,
0
],
[
0,
7.0799646,
0
],
[
0,
0,
7.0799646
]
] | -17.464268 | [
0.001,
0,
0.004,
0.618,
0.315
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.992549 | 2.671956 | pbe | true | 53b1ce4a1531da2eca3bee9006fc55c9_221_H3Ir1Cl1 |
[
"Cl",
"H",
"Nb"
] | 5 | A3BC | ClH3Nb | Nb1 H3 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.77875214,
0,
0
],
[
0,
3.77875214,
0
],
[
0,
0,
3.77875214
]
] | agm002490555 | [
[
0,
1.88937607,
0
],
[
0,
0,
1.88937607
],
[
1.88937607,
0,
0
],
[
0,
0,
0
],
[
1.88937607,
1.88937607,
1.88937607
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Nb", "attached": ... | [
"H",
"H",
"H",
"Nb",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
6.814653,
0,
0
],
[
0,
6.814653,
0
],
[
0,
0,
6.814653
]
] | -20.313901 | [
-0.013,
-0.012,
-0.01,
0.929,
-0.042
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.000005 | 4.062733 | pbe | true | 10ab1780d693bc34a5446b618dc8a3b8_221_Nb1H3Cl1 |
[
"Cl",
"Hf",
"Ru"
] | 5 | A3BC | Cl3HfRu | Hf1 Ru1 Cl3 | 3 | [
1,
1,
1
] | 3 | [
[
4.71949735,
0,
0
],
[
0,
4.71949735,
0
],
[
0,
0,
4.71949735
]
] | agm002446137 | [
[
0,
0,
0
],
[
2.359748675,
2.359748675,
2.359748675
],
[
0,
2.359748675,
0
],
[
0,
0,
2.359748675
],
[
2.359748675,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ru", "attached"... | [
"Ru",
"Hf",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
2.0129352,
0,
0
],
[
0,
2.0129352,
0
],
[
0,
0,
2.0129352
]
] | -22.41519 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000019 | 5.112851 | pbe | true | 9cd7b2cf4e79a86f8c09f312107bdbe4_221_Hf1Ru1Cl3 |
[
"Cl",
"Hf",
"Y"
] | 6 | ABC | ClHfY | Y2 Hf2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
5.19653857,
1.08514984,
1.00889747
],
[
3.53601987,
3.95956144,
1.00889747
],
[
3.80667657,
2.19907881,
9.56742046
]
] | agm001022516 | [
[
9.362527605409129,
5.408638137689628,
4.112510786753211
],
[
7.117143401775175,
4.111502241435193,
2.3660539195122405
],
[
6.533378102814356,
3.774266892563668,
5.444877957780889
],
[
5.0205065124180335,
2.900296173270391,
8.582775963484512
],
[
... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Y", "attached":... | [
"Hf",
"Hf",
"Y",
"Y",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.28433406,
-0.14926355,
0.08511044
],
[
-0.14926355,
0.45648605,
0.04916744
],
[
0.08513222,
0.04918003,
0.6069458
]
] | -40.012377 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00061178,
-0.00035342,
0.00278155
],
[
0.00061178,
0.00035342,
-0.00278155
],
[
-0.00077734,
-0.00044906,
0.00109957
],
[
0.00077734,
0.00044906,
-0.00109957
],
[
0.00088843,
0.00051324,
0.00192994
],
[
-0.00088843,
-0.0005... | 0.000052 | 3.736885 | pbe | true | 6eb746db9f6228cb9284feb802b83b26_12_Y2Hf2Cl2 |
[
"Cl",
"Hg",
"La"
] | 4 | A2BC | ClHgLa2 | La2 Hg1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
5.42917627,
0,
0
],
[
2.71458813,
4.70180457,
0
],
[
2.71458813,
1.56726819,
4.43290386
]
] | agm003981980 | [
[
5.429176265000001,
3.13453638,
2.21645193
],
[
8.1437643975,
4.70180457,
3.3246778949999998
],
[
0,
0,
0
],
[
2.7145881325000003,
1.56726819,
1.108225965
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "La", "attached"... | [
"Cl",
"Hg",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.2258403,
0,
0
],
[
0,
1.2258403,
0
],
[
0,
0,
1.2258403
]
] | -12.925368 | [
0.018,
0.026,
0.165,
0.155
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.669283 | 6.704102 | pbe | true | aefc06c6dad718ce1a0feaa84e9372b2_216_La2Hg1Cl1 |
[
"Cl",
"Hg",
"Mg"
] | 4 | A2BC | ClHg2Mg | Mg1 Hg2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.72671762,
3.72671762
],
[
3.72671762,
0,
3.72671762
],
[
3.72671762,
3.72671762,
0
]
] | agm002697768 | [
[
0,
0,
0
],
[
1.86335881,
1.86335881,
1.86335881
],
[
5.59007643,
5.59007643,
5.59007643
],
[
3.72671762,
3.72671762,
3.72671762
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Mg", "attached"... | [
"Mg",
"Hg",
"Hg",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.9843318,
0,
0
],
[
0,
2.9843318,
0
],
[
0,
0,
2.9843318
]
] | -4.8487 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.1573 | pbe | true | 71123c6007399d6629cd2107503c88cb_225_Mg1Hg2Cl1 |
[
"Cl",
"Hg",
"N"
] | 8 | A2BC | ClHg2N | Hg4 N2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.73069517,
-1.75133582,
-1.80111443
],
[
-7.87300384,
12.79916012,
3.17540733
],
[
-11.56381514,
9.67080189,
9.19929237
]
] | agm005804086 | [
[
2.344785961571724,
0.4886008214191143,
-0.8290128746294362
],
[
-17.050909771571725,
20.230025368580886,
11.402598144629437
],
[
-5.390686133313974,
7.189215755530775,
4.036666138349855
],
[
-9.315437676686027,
13.529410434469224,
6.536919131650144
],
... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "N", "attached":... | [
"Hg",
"Hg",
"Hg",
"Hg",
"N",
"N",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.13703914,
0.03203205,
0.15498465
],
[
0.03203206,
0.09800164,
0.14209197
],
[
0.15498468,
0.14209197,
0.07420534
]
] | -16.853544 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00125072,
-0.00202476,
-0.00184472
],
[
-0.00125072,
0.00202476,
0.00184472
],
[
-0.00413956,
0.00025339,
-0.00017175
],
[
0.00413956,
-0.00025339,
0.00017175
],
[
-0.0045148,
0.00130399,
-0.00216144
],
[
0.0045148,
-0.00130... | 0 | 0.345262 | pbe | true | f92b9074fb40610ae5ef6da708f6a781_2_Hg4N2Cl2 |
[
"Cl",
"Hg",
"Pt"
] | 4 | A2BC | ClHgPt2 | Hg1 Pt2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
5.15134968,
0.03537703,
1e-8
],
[
1.80987298,
4.8230711,
1e-8
],
[
-3.48061232,
-2.42922475,
2.91922256
]
] | agm003915451 | [
[
0.904935995,
2.4115352075,
1.45961129
],
[
2.5756743450000004,
0.017688172499999988,
1.45961129
],
[
0,
0,
0
],
[
3.48061133,
2.429224065,
1e-8
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pt", "attached"... | [
"Cl",
"Hg",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
5.3937426,
0.32102424,
-0.00000166
],
[
0.32102424,
5.1578293,
-0.00000116
],
[
-0.00000166,
-0.00000116,
4.9337707
]
] | -12.286002 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 | 3.478528 | pbe | true | afda9ce8c85444768e368c1a3a070034_139_Hg1Pt2Cl1 |
[
"Cl",
"I",
"Sr"
] | 3 | ABC | ClISr | Sr1 I1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
6.90505164,
0,
0
],
[
0,
4.63313059,
0
],
[
0,
-2.31656529,
4.01240879
]
] | agm001272879 | [
[
5.197802203993839,
2.31656531983232,
1.3374695832919707
],
[
0.23843143312919998,
0,
0
],
[
1.4688180028769617,
-1.9832319734048606e-8,
2.6749392067080295
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Sr", "attached": ... | [
"I",
"Sr",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.09822752,
0,
0
],
[
0,
-0.0494005,
0
],
[
0,
0,
-0.0494005
]
] | -11.272557 | [
0,
0,
0
] | [
[
0.00129791,
0,
0
],
[
-0.00101329,
0,
0
],
[
-0.00028462,
0,
0
]
] | -0 | 0 | pbe | true | 14f1960faa8397a9e2999bd57f501f23_156_Sr1I1Cl1 |
[
"Cl",
"Hg",
"Sc"
] | 4 | A2BC | Cl2HgSc | Sc1 Hg1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.81005481,
0.01116646,
0
],
[
-2.19386087,
3.11506289,
0
],
[
0,
0,
10.99417915
]
] | agm003968623 | [
[
0.80809697,
1.563114675,
8.2456343625
],
[
0.80809697,
1.563114675,
2.7485447875
],
[
0,
0,
10.01863924799054
],
[
0,
0,
6.472629477009461
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Hg",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.2326965,
0.03435043,
0
],
[
0.03435043,
1.2813827,
0
],
[
0,
0,
1.5119966
]
] | -15.200307 | [
0.3,
0,
0.015,
0.015
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00530797
],
[
0,
0,
0.00530797
]
] | 0.493879 | 1.464478 | pbe | true | c590fd097cff7f2fa333c7d9d4ad172a_65_Sc1Hg1Cl2 |
[
"Cl",
"Hg",
"Sc"
] | 4 | A2BC | ClHg2Sc | Sc1 Hg2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.31366225,
0,
0
],
[
0,
3.31366225,
0
],
[
0,
0,
8.65062389
]
] | agm003884142 | [
[
1.656831125,
1.656831125,
5.8255798710377045
],
[
0,
0,
0.15226421591855172
],
[
1.656831125,
1.656831125,
2.4844250112436344
],
[
0,
0,
4.5136667368001095
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sc", "attached"... | [
"Cl",
"Hg",
"Hg",
"Sc"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.4711304,
0,
0
],
[
0,
3.4711304,
0
],
[
0,
0,
3.530334
]
] | -11.296737 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00594428
],
[
0,
0,
0.0022241
],
[
0,
0,
-0.00269778
],
[
0,
0,
0.00641796
]
] | 0.000144 | 2.577322 | pbe | true | 70c06858a60dbf066e2b498d7a076379_99_Sc1Hg2Cl1 |
[
"Cl",
"Hg",
"Sn"
] | 10 | A2B2C | Cl2HgSn2 | Sn4 Hg2 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
7.5171136,
0,
0
],
[
0,
7.5171136,
0
],
[
0,
0,
5.33654579
]
] | agm002968634 | [
[
2.3802827457696,
6.1388395457696,
2.668272895
],
[
6.1388395457696,
5.1368308542304,
2.668272895
],
[
5.1368308542304,
1.3782740542304,
2.668272895
],
[
1.3782740542304,
2.3802827457696,
2.668272895
],
[
0,
0,
0
],
[
3.7585568,
... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sn", "attached"... | [
"Cl",
"Cl",
"Cl",
"Cl",
"Hg",
"Hg",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
1.8072747,
0,
0
],
[
0,
1.8072747,
0
],
[
0,
0,
2.2110162
]
] | -28.604436 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00207661,
-0.00207661,
0
],
[
-0.00207661,
0.00207661,
0
],
[
0.00207661,
0.00207661,
0
],
[
0.00207661,
-0.00207661,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02424018,
0.02424018,
0
],
[
0.02424018,
... | 0 | 1.229945 | pbe | true | 82fedb1cfbc40874b290a6aabc33b1b5_127_Sn4Hg2Cl4 |
[
"Cl",
"Hg",
"Ta"
] | 4 | A2BC | ClHgTa2 | Ta2 Hg1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
5.97715628,
0.01846615,
-0.00415689
],
[
-2.71305415,
5.32598116,
-0.00415689
],
[
0.90865234,
1.48777347,
2.48924609
]
] | agm003916044 | [
[
3.44290431,
0.7531198100000001,
1.2425446
],
[
-0.902200905,
3.406877315,
1.2425446
],
[
0,
0,
0
],
[
1.632051065,
2.6722236550000003,
-0.00415689
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ta", "attached"... | [
"Cl",
"Hg",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.910306,
-0.1181856,
-0.20513931
],
[
-0.1181856,
2.7889771,
-0.33588296
],
[
-0.20513932,
-0.33588296,
2.42556
]
] | -23.528681 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000237 | 4.203523 | pbe | true | dbdd1bca98bbd50ed5f2cb31400985da_12_Ta2Hg1Cl1 |
[
"Cl",
"Hg",
"Zr"
] | 4 | A2BC | ClHgZr2 | Zr2 Hg1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.7408944,
0,
0
],
[
0,
3.19137259,
-0.05617339
],
[
0,
0.13985463,
7.15859923
]
] | agm003972236 | [
[
1.8704472,
0.8328068049999999,
1.77560646
],
[
1.8704472,
2.4984204149999996,
5.32681938
],
[
0,
0.7945899766059799,
0.0166770751443778
],
[
0,
0.87102363339402,
3.5345358448556223
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Zr", "attached"... | [
"Cl",
"Hg",
"Zr",
"Zr"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.7175719,
0,
0
],
[
0,
2.2644866,
-0.07917854
],
[
0,
-0.07917867,
1.7308003
]
] | -20.823721 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00259543,
0.00514873
],
[
0,
-0.00259543,
-0.00514873
]
] | 0 | 2.837888 | pbe | true | 9f385fa5cda5042f1a5547fb179f059a_47_Zr2Hg1Cl1 |
[
"Cl",
"Hg",
"Zr"
] | 10 | A2B2C | Cl2Hg2Zr | Zr2 Hg4 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
7.51627965,
0,
0
],
[
0,
7.51627965,
0
],
[
0,
0,
4.67249224
]
] | agm002968754 | [
[
2.754339024160977,
6.512478849160977,
0
],
[
6.512478849160977,
4.761940625839023,
0
],
[
4.761940625839023,
1.0038008008390231,
0
],
[
1.0038008008390231,
2.754339024160977,
0
],
[
0,
0,
0
],
[
3.758139825,
3.758139825,
0... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Zr", "attached"... | [
"Hg",
"Hg",
"Hg",
"Hg",
"Zr",
"Zr",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
2.3203843,
0,
0
],
[
0,
2.3203843,
0
],
[
0,
0,
2.4818397
]
] | -25.319964 | [
0.002,
0.008,
0.002,
0.008,
0.557,
0.54,
-0.006,
-0.008,
-0.006,
-0.008
] | [
[
0.0082314,
0.0082314,
0
],
[
0.0082314,
-0.0082314,
0
],
[
-0.0082314,
-0.0082314,
0
],
[
-0.0082314,
0.0082314,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00201128,
0.00201128,
0
],
[
0.00201128,
-0.00... | 1.624775 | 6.023602 | pbe | true | f58e95308272871d094bfa34ab6781c0_127_Zr2Hg4Cl4 |
[
"Cl",
"Ho",
"P"
] | 11 | A7B3C | Cl7Ho3P | Ho3 P1 Cl7 | 3 | [
1,
1,
1
] | 3 | [
[
6.5189337,
0,
0
],
[
0,
8.12271134,
0
],
[
0,
-4.06135567,
7.03447437
]
] | agm003584702 | [
[
5.057917971497766,
1.9928241725455489,
3.5390873175643756
],
[
5.057917971497766,
3.719049597505517e-16,
6.990760035922508
],
[
5.057917971497766,
-1.9928241725455487,
3.5390873175643756
],
[
3.625067947939752,
-4.061355709068331e-8,
4.689649603448248
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "P", "attached":... | [
"Ho",
"Ho",
"Ho",
"P",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6363636363636364,
0.2727272727272727,
0.09090909090909091
] | [
[
-0.17676668,
0,
0
],
[
0,
-0.19806997,
0
],
[
0,
0,
-0.19806997
]
] | -53.250042 | [
0.044,
0.044,
0.044,
0.352,
0.021,
0.021,
0.008,
0.002,
0.002,
0.002,
0.021
] | [
[
-0.00083567,
0.00500403,
-0.00288908
],
[
-0.00083567,
0,
0.00577816
],
[
-0.00083567,
-0.00500403,
-0.00288908
],
[
0.00620898,
0,
0
],
[
0.00144355,
-0.00081786,
0.00047219
],
[
0.00144355,
0,
-0.00094438
],
[
-0... | 1.038703 | -0.387604 | pbe | true | ed6e1e9d2f13e8177cdf83344080b6bf_156_Ho3P1Cl7 |
[
"Cl",
"I",
"Mn"
] | 5 | A3BC | ClI3Mn | Mn1 I3 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.74195356,
-0.4967739,
0
],
[
-11.99108928,
9.89469424,
0
],
[
0,
0,
18.97465439
]
] | agm2000053246 | [
[
-4.6987239570066786,
5.477242299415575,
9.487327195
],
[
-6.561137393110988,
5.784849889631581,
11.474654320232514
],
[
-6.561137265547809,
5.784849706640913,
7.499999880020943
],
[
-8.088693545145713,
8.62346045251456,
9.487327384746546
],
[
-1.... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Cl", "attached": ... | [
"Mn",
"I",
"I",
"I",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.10963882,
0.00419627,
0
],
[
0.00419631,
0.1359488,
0
],
[
0,
0,
-0.11358431
]
] | -17.280083 | [
3.269,
-0.059,
-0.059,
-0.122,
0.075
] | [
[
0.00658774,
0.00001059,
0
],
[
-0.00119406,
0.00238323,
-0.00608701
],
[
-0.00119406,
0.00238323,
0.00608701
],
[
-0.0000226,
-0.00497429,
0
],
[
-0.00417702,
0.00019723,
0
]
] | 3.243598 | 2.053493 | pbe | true | c3b4194dbe2f985c1181ab9b0ac64d0f_6_Mn1I3Cl1 |
[
"Cl",
"I",
"Nd"
] | 4 | A2BC | ClINd2 | Nd2 I1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.74702153,
0,
0
],
[
1.87351076,
3.24501583,
0
],
[
1.87351076,
1.08167194,
9.3657526
]
] | agm001967098 | [
[
3.747021525,
2.1633438849999997,
4.6828763
],
[
5.6205304139275265,
3.2450147457663467,
7.1977016913085405
],
[
1.873512636072473,
1.081673024233653,
2.16805090869146
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"Nd",
"Nd",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.09328235,
0,
0
],
[
0,
0.09328235,
0
],
[
0,
0,
0.21495184
]
] | -17.26253 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00127986
],
[
0,
0,
0.00127986
],
[
0,
0,
0
]
] | 0.000011 | 1.885989 | pbe | true | ac7edb311fd29536b825f9b8d7a64a8d_166_Nd2I1Cl1 |
[
"Cl",
"I",
"Pb"
] | 6 | ABC | ClIPb | Pb2 I2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.73420272,
0,
0
],
[
0,
4.73420272,
0
],
[
0,
0,
8.45516401
]
] | agm002143485 | [
[
2.36710136,
0,
6.608214770693277
],
[
0,
2.36710136,
1.846949239306724
],
[
0,
2.36710136,
5.400126309510739
],
[
2.36710136,
0,
3.0550377004892613
],
[
0,
0,
0
],
[
2.36710136,
2.36710136,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "I", "attached":... | [
"Pb",
"Pb",
"I",
"I",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.7499819,
0,
0
],
[
0,
1.7499819,
0
],
[
0,
0,
1.6760547
]
] | -19.258316 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00631111
],
[
0,
0,
0.00631111
],
[
0,
0,
0.00083984
],
[
0,
0,
-0.00083984
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0 | pbe | true | f70e62b7e63915a3ca3a5132b9d05bc5_129_Pb2I2Cl2 |
[
"Cl",
"I",
"Ru"
] | 8 | A2BC | Cl2IRu | Ru2 I2 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
5.42113968,
0,
0
],
[
0,
14.61035159,
0
],
[
0,
0,
15.24542335
]
] | agm2000064032 | [
[
2.872019294534333,
13.230392778457292,
7.622711827454234
],
[
0.16147547600479678,
5.925216983457291,
7.622711827454234
],
[
0.1668718410764592,
13.230392924560807,
7.6227115225457664
],
[
2.8774678109697165,
5.925217129560807,
7.622711675
],
[
2... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"I",
"Ru",
"Ru",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.13930273,
0,
0
],
[
0,
0.16747642,
-0.00272096
],
[
0,
-0.00272098,
-0.09795278
]
] | -28.086303 | [
0.126,
0.126,
2.296,
2.296,
0.194,
0.194,
0.194,
0.194
] | [
[
-0.00185095,
0,
0
],
[
-0.00185095,
0,
0
],
[
0.00109769,
0,
0
],
[
0.00109769,
0,
0
],
[
0.00037663,
-0.00414489,
0.00166173
],
[
0.00037663,
0.00414489,
-0.00166173
],
[
0.00037663,
-0.00414489,
0.0016617... | 6.574122 | 4.16759 | pbe | true | ea6736d69c1bf1695c58f3bb7057a580_5_Ru2I2Cl4 |
[
"Cl",
"In",
"Li"
] | 4 | A2BC | Cl2InLi | Li1 In1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.66607174,
3.66607174
],
[
3.66607174,
0,
3.66607174
],
[
3.66607174,
3.66607174,
0
]
] | agm002690672 | [
[
1.83303587,
1.83303587,
1.83303587
],
[
5.49910761,
5.49910761,
5.49910761
],
[
0,
0,
0
],
[
3.66607174,
3.66607174,
3.66607174
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "In", "attached"... | [
"Cl",
"Cl",
"Li",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.212696,
0,
0
],
[
0,
1.212696,
0
],
[
0,
0,
1.212696
]
] | -12.474753 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0 | pbe | true | 863f22ca70cabad1c620cc4c781381d0_225_Li1In1Cl2 |
[
"Cl",
"In",
"Li"
] | 5 | A3BC | Cl3InLi | Li1 In1 Cl3 | 3 | [
1,
1,
1
] | 3 | [
[
8.18762319,
3.1e-7,
0
],
[
0.00000564,
3.75921045,
0
],
[
0,
0,
17.66665539
]
] | agm2000078490 | [
[
0.0000157848168183,
2.1713795018140023,
8.198902023288694
],
[
4.093825226123312,
0.2993039423848546,
8.967186882890706
],
[
6.60630161832366,
0.2912428242154254,
8.111297142540424
],
[
1.5813466809427952,
0.2912363560790007,
8.111299969205287
],
[
... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cl", "attached"... | [
"Li",
"In",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.11856871,
2e-7,
0
],
[
2e-7,
0.12761232,
-0.00275391
],
[
0,
-0.00275391,
-0.20644815
]
] | -15.807737 | [
0,
0,
0,
0,
0
] | [
[
0,
0.00021462,
-0.00247234
],
[
0,
-0.00221066,
-0.00241994
],
[
0.00079122,
0.00122289,
0.00416079
],
[
-0.00079122,
0.00122289,
0.00416079
],
[
0,
-0.00044973,
-0.0034293
]
] | -0 | 2.265778 | pbe | true | 21de71dfce7eb8d2078d916931cc9916_6_Li1In1Cl3 |
[
"Cl",
"In",
"Mn"
] | 14 | A8B5C | Cl8In5Mn | Mn1 In5 Cl8 | 3 | [
1,
1,
1
] | 3 | [
[
8.01681534,
1.54320457,
-2.90779037
],
[
-3.53054727,
7.36112051,
-2.9077826
],
[
-0.77751115,
-1.54320758,
8.49235471
]
] | agm006116743 | [
[
-1.0324621924999997,
5.135037735,
1.3383928125000004
],
[
5.950731154641785,
1.0856102542964599,
3.521057963810327
],
[
4.218708003043834,
4.8481726704954875,
1.9542167231839218
],
[
2.358418527614892,
1.0377969819676591,
0.6766675042101051
],
[
... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "In", "attached"... | [
"Mn",
"In",
"In",
"In",
"In",
"In",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.35714285714285715,
0.07142857142857142
] | [
[
1.2789644,
0.03627938,
-0.02369491
],
[
0.03627955,
1.3326935,
-0.04702871
],
[
-0.02369466,
-0.04702884,
1.2914025
]
] | -49.601192 | [
3.671,
-0.022,
-0.022,
-0.022,
0,
-0.022,
0.016,
0.016,
-0.015,
-0.015,
-0.015,
0.016,
0.016,
-0.015
] | [
[
0,
0,
0
],
[
-0.0006437,
0.0003654,
-0.00079372
],
[
0.00026045,
-0.00096575,
-0.00042114
],
[
0.00097919,
0.00030048,
0.00035882
],
[
0,
0,
0
],
[
-0.00059594,
0.00029987,
0.00085604
],
[
-0.00541349,
0.001163... | 3.8959 | 0.154912 | pbe | true | 791417a06a49dad3c3d2c878fc5b4aac_82_Mn1In5Cl8 |
[
"Cl",
"In",
"Na"
] | 4 | A2BC | Cl2InNa | Na1 In1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
9.94535503,
0.75687655,
0
],
[
-3.21819637,
2.20200237,
0
],
[
0,
0,
18.42379722
]
] | agm2000056909 | [
[
0.5459121809464044,
1.0415574147517535,
9.211898978475945
],
[
3.8538937641271476,
2.4202318457014957,
9.211898241524056
],
[
2.752407048648122,
0.8121036095716944,
10.923797131090545
],
[
2.752407153916991,
0.812103764398133,
7.500000088909457
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Cl", "attached"... | [
"Na",
"In",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.3115137,
-0.00414326,
0
],
[
-0.00414322,
0.3227546,
0
],
[
0,
0,
-0.10188979
]
] | -12.014507 | [
0,
0,
0,
0
] | [
[
0.00505927,
0.00182428,
0
],
[
-0.00262313,
-0.00601553,
0
],
[
-0.00121807,
0.00209563,
0.00168264
],
[
-0.00121807,
0.00209563,
-0.00168264
]
] | 0 | -0.004125 | pbe | true | fcec9a6b81275799e0f6792a05b690ab_6_Na1In1Cl2 |
[
"Cl",
"In",
"P"
] | 14 | A3B3C | Cl3In3P | In6 P2 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
8.44581227,
-8e-8,
0
],
[
0.00000231,
10.06685315,
0
],
[
0,
0,
20.33919413
]
] | agm2000107914 | [
[
3.58428981303054,
8.492281413909332,
11.857092001467953
],
[
4.861526185432107,
8.49228170381675,
8.482102331923988
],
[
0.6386189798901841,
3.458854967479688,
11.857091391292128
],
[
7.807194961946739,
3.458854597572267,
8.482102331923988
],
[
8... | [{"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"]}, {"mass": null, "name": "P", "attached":... | [
"In",
"In",
"In",
"In",
"In",
"In",
"P",
"P",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
[
0.41226187,
7e-8,
0
],
[
7e-8,
0.31672958,
0
],
[
0,
0,
-0.15257847
]
] | -42.398954 | [
0.141,
0.141,
0.141,
0.141,
0.045,
0.045,
0.095,
0.095,
0.05,
0.05,
0.05,
0.05,
-0.001,
-0.001
] | [
[
-0.00354417,
0.00308202,
-0.00079801
],
[
0.00354417,
0.00308202,
0.00079801
],
[
0.00354417,
0.00308202,
-0.00079801
],
[
-0.00354417,
0.00308202,
0.00079801
],
[
0,
-0.00853416,
0
],
[
0,
-0.00853416,
0
],
[
0,
... | 2.016173 | 2.310827 | pbe | true | 4f80721af8e4d31dfc556a9b411b1825_30_In6P2Cl6 |
[
"Cl",
"In",
"Rh"
] | 4 | A2BC | ClInRh2 | In1 Rh2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
2.98719316,
0,
0
],
[
0,
5.15812775,
0
],
[
0,
0,
4.43554302
]
] | agm003951068 | [
[
1.49359658,
0,
2.21777151
],
[
0,
2.579063875,
2.21777151
],
[
0,
0,
0
],
[
1.49359658,
2.579063875,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "In", "attached"... | [
"Cl",
"In",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
8.5856905,
0,
0
],
[
0,
9.200262,
0
],
[
0,
0,
9.004945
]
] | -18.678131 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000051 | 3.233738 | pbe | true | 4e73470adc1943cb788724c0580e3083_47_In1Rh2Cl1 |
[
"Cl",
"In",
"Sm"
] | 6 | ABC | ClInSm | Sm2 In2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.45318418,
0,
0
],
[
-2.22659209,
3.85657063,
0
],
[
0,
0,
10.81618898
]
] | agm002262285 | [
[
-2.226592092718306e-8,
2.5710470995219024,
3.7391857340962456
],
[
2.226592112265921,
1.2855235304780979,
7.077003245903754
],
[
0,
0,
2.2857443319490556
],
[
0,
0,
8.530444648050944
],
[
2.226592112265921,
1.2855235304780979,
0.520657482... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "In", "attached"... | [
"Cl",
"Cl",
"Sm",
"Sm",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.318524,
0,
0
],
[
0,
1.318524,
0
],
[
0,
0,
1.10019
]
] | -25.508737 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00155323
],
[
0,
0,
-0.00155323
],
[
0,
0,
-0.00921745
],
[
0,
0,
0.00921745
],
[
0,
0,
-0.00655792
],
[
0,
0,
0.00655792
]
] | 0 | 0 | pbe | true | dee612c4e17cb5ef70ba28c74f330213_164_Sm2In2Cl2 |
[
"Cl",
"In",
"Tl"
] | 23 | A14B6C3 | Cl14In3Tl6 | Tl6 In3 Cl14 | 3 | [
1,
1,
1
] | 3 | [
[
7.14135867,
0,
0
],
[
0,
9.81880904,
-5.66889237
],
[
0,
-2.4e-7,
11.33778426
]
] | agm005714259 | [
[
1.8111500374187006,
7.8757371109384735,
-3.5594275501149153
],
[
1.8111500374187006,
8.963494769440391,
2.9314098648552984
],
[
1.8111500374187006,
2.7983859596211342,
0.6280172052596174
],
[
5.774013009011584,
5.329459420298242,
3.189940062714855
],
... | [{"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"]}, {"mass": null, "name": "In", "attached"... | [
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"In",
"In",
"In",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6086956521739131,
0.13043478260869565,
0.2608695652173913
] | [
[
1.6220254,
0,
0
],
[
0,
1.3482845,
-3e-8
],
[
0,
-1e-7,
1.3482846
]
] | -72.153028 | [
0.002,
0.002,
0.002,
0.003,
0.003,
0.003,
0.347,
0,
0.001,
0.097,
0.097,
0.097,
0,
0,
0,
0.11,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001
] | [
[
0.00348261,
0.00095075,
0.00063037
],
[
0.00348261,
-0.00102129,
0.00050819
],
[
0.00348261,
0.00007054,
-0.00113855
],
[
-0.00503805,
0.00039719,
0.00130469
],
[
-0.00503805,
-0.00132849,
-0.00030837
],
[
-0.00503805,
0.00093... | 1.04363 | 2.031459 | pbe | true | 354cc8fe429fa237b2bf8c8b825c6001_143_Tl6In3Cl14 |
[
"Cl",
"Ir",
"Mg"
] | 6 | A4BC | ClIr4Mg | Mg1 Ir4 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.7455853,
3.7455853
],
[
3.7455853,
0,
3.7455853
],
[
3.7455853,
3.7455853,
0
]
] | agm005442891 | [
[
1.87279265,
1.87279265,
1.87279265
],
[
2.8106347709258,
2.8106347709258,
4.6805358290742
],
[
2.8106347709258,
4.6805358290742,
2.8106347709258
],
[
4.6805358290742,
4.6805358290742,
4.6805358290742
],
[
4.6805358290742,
2.8106347709258,
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ir", "attached"... | [
"Mg",
"Ir",
"Ir",
"Ir",
"Ir",
"Cl"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
1.5843053,
0,
0
],
[
0,
1.5843053,
0
],
[
0,
0,
1.5843053
]
] | -35.165519 | [
-0.015,
0.989,
0.989,
0.989,
0.989,
0.343
] | [
[
0,
0,
0
],
[
0.00291774,
0.00291774,
-0.00291774
],
[
0.00291774,
-0.00291774,
0.00291774
],
[
-0.00291774,
-0.00291774,
-0.00291774
],
[
-0.00291774,
0.00291774,
0.00291774
],
[
0,
0,
0
]
] | 4.406767 | 9.024864 | pbe | true | f2a373863a0a0d5f8d70adf010781b49_216_Mg1Ir4Cl1 |
[
"Cl",
"Ir",
"Se"
] | 4 | A2BC | ClIrSe2 | Ir1 Se2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
2.89346244,
0,
0
],
[
0,
3.33457769,
0
],
[
0,
0,
8.1022542
]
] | agm003915709 | [
[
1.44673122,
1.667288845,
2.02556355
],
[
1.44673122,
1.667288845,
6.076690650000001
],
[
0,
0,
7.626475816476234
],
[
0,
0,
4.526905483523767
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ir", "attached"... | [
"Cl",
"Ir",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-0.00586433,
0,
0
],
[
0,
0.05866466,
0
],
[
0,
0,
0.12165945
]
] | -16.723311 | [
0.085,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00024891
],
[
0,
0,
0.00024891
]
] | 0.102903 | 2.14238 | pbe | true | 01c341bde7d0d0e5c96de1db318416c5_47_Ir1Se2Cl1 |
[
"Cl",
"Ir",
"S"
] | 6 | ABC | ClIrS | Ir2 S2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.40198273,
0.39461296,
-0.42028237
],
[
-1.07736764,
5.99364476,
0.18509086
],
[
-1.75310649,
-0.98175047,
7.73122683
]
] | agm001032326 | [
[
0.051621083686194294,
4.572109511789267,
1.2309464537484613
],
[
0.5198875163138057,
0.8343977382107333,
6.2650888662515385
],
[
1.1895168853566864,
1.1161976752404221,
2.8927143274263565
],
[
-0.6180082853566868,
4.2903095747595765,
4.603320992573643
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": ... | [
"Cl",
"Cl",
"S",
"S",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.27012807,
-0.01820996,
-0.05024019
],
[
-0.01820981,
0.42559254,
-0.07017192
],
[
-0.05024025,
-0.07017189,
0.5554231
]
] | -30.791539 | [
0,
0,
0,
0,
0,
0
] | [
[
0.00108273,
-0.00053969,
0.00451764
],
[
-0.00108273,
0.00053969,
-0.00451764
],
[
0.00070095,
-0.00259259,
-0.00074094
],
[
-0.00070095,
0.00259259,
0.00074094
],
[
-0.00313183,
-0.00294037,
0.00339642
],
[
0.00313183,
0.0029... | 0 | 1.078547 | pbe | true | 4640371e1597dc850429a5241d1399a9_2_Ir2S2Cl2 |
[
"Cl",
"Ir",
"Sc"
] | 4 | A2BC | Cl2IrSc | Sc1 Ir1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.08482691,
0.0140822,
0
],
[
-0.00992014,
3.08493612,
0
],
[
0,
0,
8.75774773
]
] | agm003780389 | [
[
1.5374533849999998,
1.54950916,
6.372028126811284
],
[
0,
0,
4.619957232088918
],
[
0,
0,
8.031537685155463
],
[
1.5374533849999998,
1.54950916,
2.870846280944336
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Ir",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.0591613,
-0.14410298,
0
],
[
-0.14410298,
1.0569826,
0
],
[
0,
0,
0.98291904
]
] | -21.512862 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00027198
],
[
0,
0,
0.00566966
],
[
0,
0,
-0.0030413
],
[
0,
0,
-0.00235638
]
] | 0 | 4.202367 | pbe | true | 811253eab5da2d23b17c428c0fb0a24c_99_Sc1Ir1Cl2 |