mp_id
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200
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1273559
|
[
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| 2
|
VO2
|
general_inorganic
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mp-1278455
|
[
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| 2
|
CoO2
|
general_inorganic
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| 0.012461
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| false
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[
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mp-1302566
|
[
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[
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| 2
|
CrO
|
hard_negative
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[
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mp-1310867
|
[
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| 2
|
Cr3O4
|
general_inorganic
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[
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mp-1329763
|
[
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Zr3S4
|
hard_negative
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[
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mp-1338653
|
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| 2
|
Zr5I18
|
hard_negative
| false
| null | 0
| 0.139193
| -1.0953
| true
|
[
"halide",
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mp-1342882
|
[
"O",
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| 2
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W9O13
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hard_negative
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| 0.76945
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| true
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[
"oxide",
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mp-1366228
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[
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{
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| 2
|
Sr25Cl52
|
hard_negative
| false
| null | 0
| 0.621373
| -2.057289
| true
|
[
"halide",
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] | null |
mp-1375229
|
[
"F",
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[
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9,
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9,
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| 2
|
[
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{
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| 2
|
SnF3
|
general_inorganic
| false
| null | 1.8014
| 0.097614
| -2.450799
| false
|
[
"halide"
] | null |
mp-1377931
|
[
"O",
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] | 24
| 2
|
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{
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| 2
|
SbO2
|
general_inorganic
| false
| null | 1.8133
| 0.248252
| -1.590755
| false
|
[
"oxide"
] | null |
mp-1386900
|
[
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[
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] | 12
| 2
|
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0.131291002035141,
0.387160986661911
],
[
0.1323779970407486,
0.5142679810523987,
0.7833330035209656
]
] |
{
"a": 6.104790210723877,
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"alpha": 68.08999633789062,
"beta": 78.30180358886719,
"gamma": 65.73379516601562
}
| 2
|
TiS2
|
hard_negative
| false
| null | 0
| 1.383712
| -0.223802
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1393434
|
[
"F",
"Ta"
] |
[
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5676329731941223,
0.3177030086517334,
0.24789300560951233
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[
0.4323669970035553,
0.6822969913482666,
0.7521070241928101
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[
0.9738550186157227,
0.13239100575447083,
0.38185301423072815
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[
0.9841949939727783,
0.3313339948654175,
0.11676999926567078
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[
0.8247079849243164,
0.7556679844856262,
0.05290000140666962
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[
0.5934290289878845,
0.17538100481033325,
0.44722500443458557
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[
0.1752920001745224,
0.24433200061321259,
0.9470999836921692
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[
0.40657100081443787,
0.8246189951896667,
0.5527750253677368
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[
0.015805000439286232,
0.6686660051345825,
0.8832299709320068
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[
0.026145000010728836,
0.8676090240478516,
0.6181470155715942
]
] |
{
"a": 5.552873134613037,
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"alpha": 96.94147491455078,
"beta": 109.81281280517578,
"gamma": 110.36825561523438
}
| 2
|
TaF5
|
hard_negative
| false
| null | 0
| 1.759417
| -1.64505
| true
|
[
"halide",
"metallic"
] | null |
mp-1399809
|
[
"F",
"Sb"
] |
[
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
],
[
0.5809069871902466,
0.3309839963912964,
0.24792100489139557
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[
0.4190930128097534,
0.6690160036087036,
0.7520790100097656
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[
0.9777100086212158,
0.13370899856090546,
0.3820970058441162
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[
0.9860169887542725,
0.33433398604393005,
0.1171950027346611
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[
0.8176890015602112,
0.7530159950256348,
0.05018100142478943
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[
0.5986130237579346,
0.17641299962997437,
0.4493910074234009
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[
0.18231099843978882,
0.24698400497436523,
0.949819028377533
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[
0.4013870060443878,
0.8235870003700256,
0.5506089925765991
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[
0.013983000069856644,
0.6656659841537476,
0.8828049898147583
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[
0.022290000692009926,
0.8662909865379333,
0.6179029941558838
]
] |
{
"a": 5.535668849945068,
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"alpha": 97.1353988647461,
"beta": 109.62239074707031,
"gamma": 110.22637939453125
}
| 2
|
SbF5
|
hard_negative
| false
| null | 0
| 1.318883
| -1.25445
| true
|
[
"halide",
"metallic"
] | null |
mp-1402558
|
[
"O",
"Sb"
] |
[
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.6876279711723328,
0.1818549931049347,
0.4828900098800659
],
[
0.21533699333667755,
0.43563100695610046,
0.16360099613666534
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[
0.7846630215644836,
0.5643690228462219,
0.8363990187644958
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[
0.31237199902534485,
0.8181449770927429,
0.5171099901199341
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[
0.752403974533081,
0.7764719724655151,
0.7190380096435547
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[
0.36513999104499817,
0.47290000319480896,
0.7273290157318115
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0.6348599791526794,
0.5271000266075134,
0.27267101407051086
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[
0.24759599566459656,
0.22352799773216248,
0.2809619903564453
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[
0.1926569938659668,
0.051961999386548996,
0.6065549850463867
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[
0.7997159957885742,
0.36717599630355835,
0.008322999812662601
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[
0.8073430061340332,
0.9480379819869995,
0.3934449851512909
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[
0.20028400421142578,
0.6328240036964417,
0.9916769862174988
]
] |
{
"a": 3.231200933456421,
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"c": 8.452020645141602,
"alpha": 85.58586120605469,
"beta": 81.6209487915039,
"gamma": 81.19686126708984
}
| 2
|
SbO2
|
general_inorganic
| false
| null | 1.055
| 0.162677
| -1.67633
| false
|
[
"oxide"
] | null |
mp-1404622
|
[
"F",
"Bi"
] |
[
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5917770266532898,
0.34169700741767883,
0.24796199798583984
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[
0.4082230031490326,
0.6583030223846436,
0.7520380020141602
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[
0.9772859811782837,
0.11616899818181992,
0.37648698687553406
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[
0.9850810170173645,
0.35054901242256165,
0.12278100103139877
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[
0.8092229962348938,
0.7417010068893433,
0.0524899996817112
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[
0.5805150270462036,
0.1611730009317398,
0.4472370147705078
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[
0.1907770037651062,
0.25829899311065674,
0.9475100040435791
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[
0.4194850027561188,
0.8388270139694214,
0.5527629852294922
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[
0.014918999746441841,
0.6494510173797607,
0.877219021320343
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[
0.022714000195264816,
0.8838310241699219,
0.6235129833221436
]
] |
{
"a": 5.660861968994141,
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"c": 8.233355522155762,
"alpha": 98.0378189086914,
"beta": 108.07695007324219,
"gamma": 110.55917358398438
}
| 2
|
BiF5
|
hard_negative
| false
| null | 0
| 0.864753
| -1.006562
| true
|
[
"halide",
"metallic"
] | null |
mp-1405076
|
[
"O",
"La"
] |
[
57,
57,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.8825079798698425,
0.24474599957466125,
0.2629289925098419
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[
0.11749199777841568,
0.7552539706230164,
0.7370709776878357
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[
0.6920260190963745,
0.3169490098953247,
0.04175199940800667
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[
0.3171359896659851,
0.4162670075893402,
0.6081990003585815
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[
0.4407539963722229,
0.19234199821949005,
0.344897985458374
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[
0.6828640103340149,
0.5837330222129822,
0.39180099964141846
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[
0.3079740107059479,
0.6830509901046753,
0.9582480192184448
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[
0.5592460036277771,
0.8076580166816711,
0.655102014541626
]
] |
{
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"alpha": 93.52200317382812,
"beta": 107.28266906738281,
"gamma": 116.69352722167969
}
| 2
|
LaO3
|
hard_negative
| false
| null | 0
| 0.718041
| -1.704414
| true
|
[
"oxide",
"metallic"
] | null |
mp-1419122
|
[
"Cl",
"U"
] |
[
92,
92,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0.31871500611305237,
0.21076400578022003,
0.21128399670124054
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[
0.68128502368927,
0.7892360091209412,
0.7887160181999207
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[
0.903020977973938,
0.6486020088195801,
0.4204240143299103
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0.09697899967432022,
0.3513979911804199,
0.5795760154724121
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[
0.6848949790000916,
0.7440770268440247,
0.957539975643158
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[
0.31510499119758606,
0.25592300295829773,
0.04245999827980995
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[
0.5925899744033813,
0.07718700170516968,
0.847694993019104
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0.40740999579429626,
0.9228129982948303,
0.152305006980896
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[
0.7961710095405579,
0.5188109874725342,
0.7477629780769348
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[
0.20382900536060333,
0.4811890125274658,
0.2522369921207428
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[
0.7788670063018799,
0.9072960019111633,
0.6735000014305115
],
[
0.22113299369812012,
0.09270399808883667,
0.3264999985694885
]
] |
{
"a": 6.91335391998291,
"b": 7.545836925506592,
"c": 10.592558860778809,
"alpha": 96.6509780883789,
"beta": 108.69111633300781,
"gamma": 116.20380401611328
}
| 2
|
UCl5
|
general_inorganic
| false
| null | 0.2527
| 3.039412
| 1.188733
| false
|
[
"halide"
] | null |
mp-1425201
|
[
"S",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
16,
16
] | 14
| 2
|
[
[
0.6227920055389404,
0.40576300024986267,
0.5904340147972107
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[
0.37720799446105957,
0.5942370295524597,
0.4095659852027893
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[
0.5876690149307251,
0.21873299777507782,
0.29520800709724426
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[
0.5,
0,
0
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[
0.15121300518512726,
0.5795959830284119,
0.15031500160694122
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[
0.1550689935684204,
0.31948500871658325,
0.691923975944519
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[
0.19860699772834778,
0.15125299990177155,
0.8632029891014099
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[
0.8449310064315796,
0.6805149912834167,
0.30807599425315857
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[
0.8487870097160339,
0.42040398716926575,
0.84968501329422
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[
0.4123310148715973,
0.781266987323761,
0.7047920227050781
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[
0,
0,
0
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[
0.8013929724693298,
0.8487470149993896,
0.1367969959974289
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[
0.09430799633264542,
0.8695629835128784,
0.5845929980278015
],
[
0.9056919813156128,
0.1304370015859604,
0.4154070019721985
]
] |
{
"a": 5.281592845916748,
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"c": 7.6512932777404785,
"alpha": 111.392578125,
"beta": 102.85397338867188,
"gamma": 109.04374694824219
}
| 2
|
Ta6S
|
hard_negative
| false
| null | 0
| 4.1359
| 3.795642
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1427168
|
[
"Cl",
"Mo"
] |
[
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0.3232479989528656,
0.7136070132255554,
0.714264988899231
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[
0.676751971244812,
0.2863929867744446,
0.28573501110076904
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[
0.6891160011291504,
0.23992599546909332,
0.46150898933410645
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[
0.5951430201530457,
0.5722460150718689,
0.3542509973049164
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[
0.3108839988708496,
0.7600740194320679,
0.5384910106658936
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[
0.23937499523162842,
0.6006259918212891,
0.8350570201873779
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[
0.40485700964927673,
0.4277540147304535,
0.6457489728927612
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[
0.7606250047683716,
0.39937400817871094,
0.16494299471378326
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[
0.10005500167608261,
0.8481410145759583,
0.07745599746704102
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[
0.18310199677944183,
0.9635120034217834,
0.7379549741744995
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[
0.816897988319397,
0.03648800030350685,
0.2620449960231781
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[
0.8999450206756592,
0.15185900032520294,
0.922544002532959
]
] |
{
"a": 6.468354225158691,
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"c": 9.618446350097656,
"alpha": 95.00670623779297,
"beta": 108.908935546875,
"gamma": 116.76275634765625
}
| 2
|
MoCl5
|
hard_negative
| false
| null | 0.0066
| 3.489418
| 2.553511
| false
|
[
"halide"
] | null |
mp-1545240
|
[
"S",
"Ta"
] |
[
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16
] | 13
| 2
|
[
[
0.6233948469161987,
0.6333332657814026,
0.7521764039993286
],
[
0.12463065981864929,
0.1262352168560028,
0.754273533821106
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[
0.37660515308380127,
0.3666667342185974,
0.2478235810995102
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[
0.8753693103790283,
0.8737648129463196,
0.24572646617889404
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[
0,
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0.5
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[
0.061262860894203186,
0.7390260696411133,
0.6255291700363159
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[
0.5608288645744324,
0.2428572177886963,
0.6240035891532898
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[
0.4391711354255676,
0.7571427822113037,
0.3759964406490326
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[
0.938737154006958,
0.2609739303588867,
0.3744708299636841
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[
0.3162308931350708,
0.6468260884284973,
0.1254412829875946
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[
0.815850555896759,
0.147308349609375,
0.12383545935153961
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[
0.18414944410324097,
0.852691650390625,
0.8761645555496216
],
[
0.6837691068649292,
0.3531739413738251,
0.874558687210083
]
] |
{
"a": 3.268641471862793,
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"c": 13.0802583694458,
"alpha": 101.52982330322266,
"beta": 97.03436279296875,
"gamma": 90.00758361816406
}
| 2
|
Ta5S8
|
hard_negative
| false
| null | 0
| 0
| -1.354811
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1546049
|
[
"Cl",
"I"
] |
[
53,
53,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.8187049627304077,
0.99924236536026,
0.8162068128585815
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[
0.1812950074672699,
0.0007576299831271172,
0.18379317224025726
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[
0.451538622379303,
0.26917845010757446,
0.20350049436092377
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[
0.548461377620697,
0.7308215498924255,
0.796499490737915
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[
0.8722111582756042,
0.7165798544883728,
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[
0.12778885662555695,
0.2834201157093048,
0.8653349876403809
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[
0.2113088220357895,
0.7329842448234558,
0.4546665847301483
],
[
0.7886911630630493,
0.2670157253742218,
0.5453334450721741
]
] |
{
"a": 5.567245006561279,
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"c": 8.474040985107422,
"alpha": 72.13978576660156,
"beta": 79.04954528808594,
"gamma": 81.81021881103516
}
| 2
|
ICl3
|
general_inorganic
| false
| null | 1.5693
| 0
| -0.195613
| false
|
[
"halide"
] | null |
mp-16302
|
[
"O",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 68
| 2
|
[
[
0.7266070246696472,
0.07058899849653244,
0.4789150059223175
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[
0.27339300513267517,
0.929410994052887,
0.5210850238800049
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[
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[
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[
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[
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[
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[
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[
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[
0.4301539957523346,
0.27081099152565,
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[
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0.9085929989814758,
0.2769869863986969
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[
0.9438880085945129,
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[
0.22673499584197998,
0.08052399754524231,
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[
0.77326500415802,
0.9194759726524353,
0.9939820170402527
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{
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"gamma": 79.9835433959961
}
| 2
|
Tb6O11
|
hard_negative
| false
| null | 0.0047
| 0.093014
| -3.420675
| false
|
[
"oxide"
] | null |
mp-17987
|
[
"O",
"Tb"
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[
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65,
65,
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65,
65,
65,
65,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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| 2
|
[
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0.9066630005836487,
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{
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"gamma": 98.87922668457031
}
| 2
|
Tb11O20
|
hard_negative
| false
| null | 0
| 0.089138
| -3.443442
| true
|
[
"oxide",
"metallic"
] | null |
mp-1900
|
[
"Ca",
"As"
] |
[
20,
20,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
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0.37006065249443054
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0.683868944644928,
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0.9060340523719788
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[
0.5897382497787476,
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{
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"beta": 80.30960845947266,
"gamma": 75.94393920898438
}
| 2
|
CaAs3
|
hard_negative
| false
| null | 0
| 0
| -0.672551
| true
|
[
"metallic"
] | null |
mp-1974703
|
[
"O",
"Fe"
] |
[
26,
26,
8,
8
] | 4
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5627840161323547,
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0.2556687295436859
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[
0.43721601366996765,
0.24548964202404022,
0.7443312406539917
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{
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"beta": 104.54472351074219,
"gamma": 117.424560546875
}
| 2
|
FeO
|
general_inorganic
| false
| null | 0.543
| 0.168207
| -1.192573
| false
|
[
"oxide"
] | null |
mp-2019727
|
[
"N",
"F"
] |
[
7,
7,
7,
7,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0.9450762271881104,
0.230819970369339,
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0.45365479588508606,
0.26273688673973083,
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[
0.6314231753349304,
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{
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"alpha": 94.96305084228516,
"beta": 94.55816650390625,
"gamma": 91.4345932006836
}
| 2
|
NF2
|
general_inorganic
| false
| null | 3.0362
| 0
| -0.072382
| false
|
[
"halide"
] | null |
mp-21985
|
[
"Cu",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 40
| 2
|
[
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[
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{
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"gamma": 90.00314331054688
}
| 2
|
In3Cu7
|
hard_negative
| false
| null | 0
| 0.000792
| -0.031136
| true
|
[
"metallic"
] | null |
mp-23273
|
[
"Te",
"I"
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[
52,
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52,
52,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
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TeI
|
general_inorganic
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mp-23315
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| 2
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IO3
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general_inorganic
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[
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mp-27151
|
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| 2
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V7O13
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hard_negative
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| true
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[
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mp-27165
|
[
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| 2
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Hf8Ni21
|
hard_negative
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[
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mp-27166
|
[
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| 2
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Hf3Ni7
|
hard_negative
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[
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mp-27273
|
[
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| 2
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Ti9O17
|
hard_negative
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| 0.020783
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[
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] | null |
mp-2739250
|
[
"O",
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[
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8,
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8,
8,
8,
8,
8,
8,
8,
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8
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| 2
|
[
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0.9500094652175903,
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{
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"gamma": 70.36581420898438
}
| 2
|
Ti11O14
|
hard_negative
| false
| null | 0
| 0.058592
| -2.952311
| true
|
[
"oxide",
"metallic"
] | null |
mp-27736
|
[
"P",
"Re"
] |
[
75,
75,
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15,
15,
15,
15,
15,
15,
15,
15,
15
] | 28
| 2
|
[
[
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0.5743609070777893,
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0.952273428440094
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[
0.8921260833740234,
0.5838019847869873,
0.0477265790104866
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] |
{
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"c": 8.364062309265137,
"alpha": 110.23261260986328,
"beta": 112.07437133789062,
"gamma": 87.06885528564453
}
| 2
|
Re2P5
|
general_inorganic
| false
| null | 0.4852
| 0
| -0.432156
| false
| null | null |
mp-27896
|
[
"B",
"F"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
9,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32
| 2
|
[
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0.8623474836349487,
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0.2734464406967163,
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0.9286600947380066
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0.2521252930164337,
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0.14343102276325226
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[
0.7478747367858887,
0.0692925825715065,
0.8565689921379089
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] |
{
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"alpha": 86.25831604003906,
"beta": 88.78650665283203,
"gamma": 71.90667724609375
}
| 2
|
BF3
|
general_inorganic
| false
| null | 8.1347
| 0
| -2.927658
| false
|
[
"halide"
] | null |
mp-28214
|
[
"Ti",
"Br"
] |
[
22,
22,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.3377916216850281,
0.8248863816261292,
0.9994358420372009
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[
0.6622083783149719,
0.17511360347270966,
0.0005641600000672042
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0.2795291244983673,
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0.7204709053039551,
0.5769697427749634,
0.7683398723602295
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0.5622227191925049,
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0.23129324615001678
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0.4377773106098175,
0.22100956737995148,
0.768706738948822
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[
0.08018332719802856,
0.9327428340911865,
0.7692358493804932
],
[
0.9198166728019714,
0.06725717335939407,
0.23076416552066803
]
] |
{
"a": 6.502431869506836,
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"alpha": 64.16313171386719,
"beta": 64.69061279296875,
"gamma": 60.68592071533203
}
| 2
|
TiBr3
|
hard_negative
| false
| null | 0
| 0
| -1.624886
| true
|
[
"halide",
"metallic"
] | null |
mp-28400
|
[
"P",
"Ru"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
44,
44,
44,
44
] | 16
| 2
|
[
[
0.829605758190155,
0.08098434656858444,
0.31957730650901794
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[
0.17039422690868378,
0.919015645980835,
0.6804226636886597
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[
0.19322310388088226,
0.5278136730194092,
0.44816645979881287
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0.8067768812179565,
0.4721863567829132,
0.5518335103988647
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[
0.33892273902893066,
0.21851316094398499,
0.6578227281570435
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[
0.6610772609710693,
0.7814868688583374,
0.34217727184295654
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0.6775525808334351,
0.6620352268218994,
0.7654883861541748
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[
0.32244744896888733,
0.3379647731781006,
0.2345116138458252
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[
0.6823045611381531,
0.05159531161189079,
0.9410478472709656
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0.3176954388618469,
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0.058952149003744125
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0.847278892993927,
0.6837510466575623,
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0.276758074760437,
0.6339276432991028,
0.9563596248626709
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[
0.723241925239563,
0.3660723567008972,
0.04364034906029701
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[
0.22770096361637115,
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0.3722853660583496
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[
0.77229905128479,
0.07025565207004547,
0.6277146339416504
]
] |
{
"a": 5.89100980758667,
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"c": 8.110050201416016,
"alpha": 68.66034698486328,
"beta": 70.27025604248047,
"gamma": 72.78606414794922
}
| 2
|
P3Ru
|
general_inorganic
| false
| null | 1.1446
| 0
| -0.591826
| false
| null | null |
mp-2856
|
[
"Al",
"Mn"
] |
[
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 15
| 2
|
[
[
0.3234526216983795,
0.13647116720676422,
0.5969500541687012
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[
0.6765474081039429,
0.863528847694397,
0.40304994583129883
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0.6630120277404785,
0.6111320853233337,
0.8710423111915588
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[
0.33698800206184387,
0.38886794447898865,
0.12895768880844116
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[
0,
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0
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[
0.9329485893249512,
0.8441400527954102,
0.6816185116767883
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0.06705141067504883,
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0.31838151812553406
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0.8399764895439148,
0.30078253149986267,
0.6221665143966675
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0.8457303047180176,
0.5414960384368896,
0.12637090682983398
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0.45850396156311035,
0.873629093170166
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[
0.47582942247390747,
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0.12720762193202972
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[
0.5241705775260925,
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0.5868877172470093,
0.3421657979488373,
0.36845511198043823
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[
0.4131122827529907,
0.6578342318534851,
0.6315448880195618
],
[
0.1600235253572464,
0.6992174386978149,
0.37783345580101013
]
] |
{
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"alpha": 105.34426879882812,
"beta": 88.02041625976562,
"gamma": 100.0614013671875
}
| 2
|
Mn4Al11
|
hard_negative
| false
| null | 0
| 0
| -0.276991
| true
|
[
"metallic"
] | null |
mp-29443
|
[
"P",
"I"
] |
[
15,
15,
53,
53,
53,
53
] | 6
| 2
|
[
[
0.5968323945999146,
0.13507035374641418,
0.9635147452354431
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[
0.40316760540008545,
0.8649296164512634,
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[
0.4395245909690857,
0.22610267996788025,
0.6680442690849304
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[
0.5604754090309143,
0.7738972902297974,
0.3319557309150696
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[
0.1924666315317154,
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0.19059665501117706
],
[
0.8075333833694458,
0.698779821395874,
0.8094033598899841
]
] |
{
"a": 4.689968109130859,
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"alpha": 80.38030242919922,
"beta": 73.91209411621094,
"gamma": 80.52437591552734
}
| 2
|
PI2
|
general_inorganic
| false
| null | 1.9267
| 0
| -0.313407
| false
|
[
"halide"
] | null |
mp-30078
|
[
"C",
"S"
] |
[
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6,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22
| 2
|
[
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0.6940330266952515,
0.8568239808082581,
0.7910760045051575
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[
0.3059670031070709,
0.14317600429058075,
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0.6583989858627319,
0.7916309833526611,
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0.6305040121078491,
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0.37507399916648865
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[
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0.4460749924182892,
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[
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[
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| 2
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C3S8
|
general_inorganic
| false
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[
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mp-30260
|
[
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| 2
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Zr8Ni21
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hard_negative
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[
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mp-30275
|
[
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BaP8
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general_inorganic
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mp-30290
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[
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Nd2Sn3
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hard_negative
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mp-30303
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[
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Bi4O7
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mp-30518
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[
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V6O11
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general_inorganic
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mp-30524
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Ti6O11
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hard_negative
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[
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mp-30923
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[
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Ga5Rh3
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[
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mp-30935
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[
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B17F27
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general_inorganic
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mp-32544
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mp-32613
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mp-32630
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B36O5
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general_inorganic
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mp-32813
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Ti9O10
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mp-487
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MnP4
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mp-505619
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[
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Ce11O20
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mp-530274
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| 2
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Al23B50
|
hard_negative
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| 0
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| true
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[
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mp-541106
|
[
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| 2
|
Nb2Se9
|
general_inorganic
| false
| null | 0.7747
| 0
| -0.581151
| false
| null | null |
mp-541582
|
[
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[
75,
75,
75,
75,
34,
34,
34,
34,
34,
34,
34,
34
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| 2
|
[
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| 2
|
ReSe2
|
general_inorganic
| false
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| 0
| -0.463166
| false
| null | null |
mp-541656
|
[
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[
79,
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| 2
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[
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| 2
|
AuCl2
|
general_inorganic
| false
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| 0
| -0.317203
| false
|
[
"halide"
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mp-541788
|
[
"P",
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| 2
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[
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| 2
|
P2S5
|
general_inorganic
| false
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| -0.21566
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|
[
"sulfide"
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mp-542298
|
[
"F",
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[
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| 2
|
Ag2F5
|
hard_negative
| false
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| 0
| -1.229927
| true
|
[
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mp-542334
|
[
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[
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| 2
|
V5O9
|
general_inorganic
| false
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| 0.029949
| -2.496834
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[
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mp-542495
|
[
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| 2
|
TaSe2
|
general_inorganic
| false
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mp-542621
|
[
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TaSe2
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hard_negative
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[
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mp-555960
|
[
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| 2
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SiO2
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general_inorganic
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[
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mp-556566
|
[
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| 2
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V8O15
|
general_inorganic
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[
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mp-556724
|
[
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| 2
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Ti7O13
|
hard_negative
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| true
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[
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mp-557002
|
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| 2
|
Pr9O16
|
hard_negative
| false
| null | 0
| 0.04834
| -3.308003
| true
|
[
"oxide",
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mp-559432
|
[
"C",
"F"
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[
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9,
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9,
9,
9,
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9
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| 2
|
[
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| 2
|
CF2
|
general_inorganic
| false
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| 0.24559
| -1.341214
| false
|
[
"halide"
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mp-562100
|
[
"S",
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| 2
|
[
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{
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| 2
|
NbS3
|
general_inorganic
| false
| null | 0.4048
| 0.011428
| -1.13803
| false
|
[
"sulfide"
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mp-565700
|
[
"O",
"Ti"
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[
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|
[
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{
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| 2
|
Ti8O15
|
hard_negative
| false
| null | 0
| 0.01899
| -3.445267
| true
|
[
"oxide",
"metallic"
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mp-567537
|
[
"I",
"Ta"
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[
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20
| 2
|
[
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{
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}
| 2
|
TaI4
|
general_inorganic
| false
| null | 0.5572
| 0.005036
| -0.756146
| false
|
[
"halide"
] | null |
mp-568245
|
[
"Br",
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[
41,
41,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 12
| 2
|
[
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[
0.44381916522979736,
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] |
{
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"gamma": 116.25511169433594
}
| 2
|
NbBr5
|
general_inorganic
| false
| null | 1.5937
| 0.0006
| -1.317579
| false
|
[
"halide"
] | null |
mp-569522
|
[
"P",
"Mn"
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] | 30
| 2
|
[
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0.6099557876586914
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[
0.05539171025156975,
0.5275580286979675,
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{
"a": 5.088327884674072,
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"alpha": 89.15755462646484,
"beta": 95.16514587402344,
"gamma": 115.61832427978516
}
| 2
|
MnP4
|
general_inorganic
| false
| null | 0.4786
| 0
| -0.359479
| false
| null | null |
mp-570748
|
[
"Zn",
"Sb"
] |
[
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51,
51,
51,
51
] | 92
| 2
|
[
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0.43427014350891113,
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0.4667806923389435,
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0.21792416274547577,
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0.2647302746772766,
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0.1619417667388916,
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0.6489997506141663,
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0.566842257976532
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0.32290396094322205,
0.569090723991394,
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0.41064801812171936,
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0.7958001494407654,
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0.2041998654603958,
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0.5518560409545898
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0.8537284731864929,
0.7178021669387817,
0.4330984055995941
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[
0.5657298564910889,
0.4467555284500122,
0.6211920976638794
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0.9168608784675598,
0.6637858152389526,
0.693534791469574
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0.0570715107023716,
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0.6250723004341125
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0.4481357932090759,
0.8383846879005432,
0.0626678615808487
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[
0.14627152681350708,
0.28219783306121826,
0.5669016242027283
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[
0.03924965113401413,
0.6515945196151733,
0.9453434348106384
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[
0.10649078339338303,
0.9629772901535034,
0.9352268576622009
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[
0.5893519520759583,
0.8416067957878113,
0.3076974153518677
],
[
0.7048529982566833,
0.09278278797864914,
0.5461134910583496
]
] |
{
"a": 10.873811721801758,
"b": 12.260315895080566,
"c": 17.39873695373535,
"alpha": 110.16598510742188,
"beta": 98.36512756347656,
"gamma": 90.141357421875
}
| 2
|
Zn13Sb10
|
general_inorganic
| false
| null | 0.4715
| 0.015739
| -0.037694
| false
| null | null |
mp-570782
|
[
"Mg",
"Cl"
] |
[
12,
12,
17,
17,
17,
17
] | 6
| 2
|
[
[
0.4991439878940582,
0.8660200238227844,
0.8636450171470642
],
[
0.5008559823036194,
0.13398000597953796,
0.13635499775409698
],
[
0.7799170017242432,
0.9839450120925903,
0.8979439735412598
],
[
0.22008299827575684,
0.016054999083280563,
0.10205599665641785
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.791104793548584,
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"c": 7.1252617835998535,
"alpha": 64.86504364013672,
"beta": 65.96892547607422,
"gamma": 77.3675765991211
}
| 2
|
MgCl2
|
general_inorganic
| false
| null | 5.2299
| 0.12183
| -2.13362
| false
|
[
"halide"
] | null |
mp-571266
|
[
"Cl",
"Ga"
] |
[
31,
31,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.9310460090637207,
0.8480889797210693,
0.7798119783401489
],
[
0.0689539983868599,
0.15191100537776947,
0.22018800675868988
],
[
0.34509700536727905,
0.1716039925813675,
0.5173979997634888
],
[
0.7890220284461975,
0.7852789759635925,
0.019183000549674034
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[
0.11851999908685684,
0.6809750199317932,
0.8034430146217346
],
[
0.654902994632721,
0.8283960223197937,
0.48260200023651123
],
[
0.21097800135612488,
0.21472099423408508,
0.9808170199394226
],
[
0.8814799785614014,
0.3190250098705292,
0.19655700027942657
]
] |
{
"a": 7.116951942443848,
"b": 7.174302101135254,
"c": 7.291942596435547,
"alpha": 91.9347915649414,
"beta": 116.13160705566406,
"gamma": 116.9091567993164
}
| 2
|
GaCl3
|
general_inorganic
| false
| null | 4.203
| 0.001482
| -1.218753
| false
|
[
"halide"
] | null |
mp-606644
|
[
"P",
"Cu"
] |
[
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
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15,
15,
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15,
15,
15,
15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 44
| 2
|
[
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0.2288840264081955,
0.8211516737937927,
0.24972186982631683
],
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0.7711159586906433,
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0.7710883617401123,
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0.03368781879544258
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0.7426701188087463,
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0.9539839029312134
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0.5211586952209473,
0.08836005628108978,
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0.5318245887756348,
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0.148720383644104,
0.5216220617294312
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0.19852589070796967
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0.5035999417304993,
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0.4393538236618042
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0.49640002846717834,
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0.5108779072761536,
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0.25003695487976074,
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[
0.07174067199230194,
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0.48912209272384644,
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0.5130370855331421,
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0.9282593131065369,
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[
0.16735146939754486,
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0.77406245470047
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[
0.9320183396339417,
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[
0.18633751571178436,
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[
0.9327033758163452,
0.6664008498191833,
0.57184898853302
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[
0.4788413345813751,
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0.7754486799240112
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[
0.8257348537445068,
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0.9904218912124634
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[
0.4859549403190613,
0.6442040205001831,
0.015635959804058075
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[
0.7447995543479919,
0.7944320440292358,
0.2398894876241684
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[
0.2573298513889313,
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0.046016108244657516
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[
0.06914836913347244,
0.8382123112678528,
0.9686620235443115
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[
0.8136624693870544,
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[
0.7499630451202393,
0.5577592253684998,
0.5248158574104309
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[
0.4755416214466095,
0.6531671285629272,
0.5606461763381958
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[
0.832648515701294,
0.09194348752498627,
0.22593751549720764
],
[
0.7416672706604004,
0.3867771327495575,
0.7063371539115906
]
] |
{
"a": 7.176663875579834,
"b": 11.900039672851562,
"c": 12.300561904907227,
"alpha": 65.25731658935547,
"beta": 82.51809692382812,
"gamma": 82.48224639892578
}
| 2
|
CuP10
|
general_inorganic
| false
| null | 1.0585
| 0
| -0.063789
| false
| null | null |
mp-638765
|
[
"O",
"Al"
] |
[
13,
13,
13,
13,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.6077859997749329,
0.8810219764709473,
0.6341660022735596
],
[
0.9267119765281677,
0.6612809896469116,
0.18318399786949158
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[
0.39221400022506714,
0.11897800117731094,
0.36583399772644043
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[
0.07328800112009048,
0.3387190103530884,
0.816815972328186
],
[
0.4726029932498932,
0.6150789856910706,
0.045441001653671265
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[
0.39939600229263306,
0.8539919853210449,
0.24513599276542664
],
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Al2O3
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Mo9O26
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| 2
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Ti2O7
|
general_inorganic
| false
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| 0.498947
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[
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mp-656884
|
[
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| 2
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Ni9O10
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hard_negative
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[
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mp-673643
|
[
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| 2
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Ce17O32
|
hard_negative
| false
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| 0.009485
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| true
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[
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mp-673655
|
[
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| 2
|
Cu9Se5
|
hard_negative
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[
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mp-673657
|
[
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| 2
|
Ti7S12
|
hard_negative
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[
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mp-673667
|
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[
0.44381099939346313,
0.7477070093154907,
0.5856220126152039
],
[
0.43124300241470337,
0.24573199450969696,
0.5835949778556824
],
[
0.47277599573135376,
0.24130700528621674,
0.7491580247879028
],
[
0.9754739999771118,
0.5070340037345886,
0.33045798540115356
],
[
0.9802150130271912,
0.9949359893798828,
0.32728299498558044
],
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.019785000011324883,
0.005063999909907579,
0.6727169752120972
],
[
0.024526000022888184,
0.4929659962654114,
0.6695420145988464
],
[
0.4917289912700653,
0.2508760094642639,
0.08431799709796906
],
[
0.4928790032863617,
0.7439010143280029,
0.07851999998092651
],
[
0.5272240042686462,
0.7586929798126221,
0.25084200501441956
],
[
0.5687569975852966,
0.7542679905891418,
0.41640499234199524
],
[
0.5561890006065369,
0.2522929906845093,
0.41437798738479614
],
[
0.024872999638319016,
0.009980999864637852,
0.8376910090446472
],
[
0.023730000481009483,
0.5055350065231323,
0.8371959924697876
],
[
0,
0,
0
],
[
0.9762700200080872,
0.4944649934768677,
0.1628039926290512
],
[
0.9751269817352295,
0.9900190234184265,
0.16230900585651398
],
[
0.5071210265159607,
0.25609898567199707,
0.9214800000190735
],
[
0.5082709789276123,
0.7491239905357361,
0.9156820178031921
]
] |
{
"a": 4.280320167541504,
"b": 5.829263687133789,
"c": 18.06209373474121,
"alpha": 89.5308609008789,
"beta": 89.8603515625,
"gamma": 89.75203704833984
}
| 2
|
TiO
|
hard_negative
| false
| null | 0
| 0.196095
| -2.711861
| true
|
[
"oxide",
"metallic"
] | null |
mp-673692
|
[
"Se",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 58
| 2
|
[
[
0.8690500259399414,
0.32485300302505493,
0.8943510055541992
],
[
0.8783100247383118,
0.1280680000782013,
0.09331600368022919
],
[
0.879971981048584,
0.9257529973983765,
0.2959110140800476
],
[
0.8689209818840027,
0.7294290065765381,
0.49351799488067627
],
[
0.13107900321483612,
0.2705709934234619,
0.5064820051193237
],
[
0.12002799659967422,
0.07424700260162354,
0.7040889859199524
],
[
0.12168999761343002,
0.8719320297241211,
0.9066839814186096
],
[
0.13095000386238098,
0.6751469969749451,
0.10564900189638138
],
[
0.13022500276565552,
0.4716770052909851,
0.3055430054664612
],
[
0.38556399941444397,
0.14287300407886505,
0.096110999584198
],
[
0.36872801184654236,
0.3364570140838623,
0.8910279870033264
],
[
0.3867579996585846,
0.9405320286750793,
0.2995449900627136
],
[
0.3684599995613098,
0.7297379970550537,
0.5004069805145264
],
[
0.37875500321388245,
0.5372409820556641,
0.6966090202331543
],
[
0.6315400004386902,
0.2702620029449463,
0.49959298968315125
],
[
0.613241970539093,
0.05946800112724304,
0.7004550099372864
],
[
0.6144359707832336,
0.8571270108222961,
0.903889000415802
],
[
0.63127201795578,
0.6635429859161377,
0.10897199809551239
],
[
0.6212450265884399,
0.46275898814201355,
0.3033910095691681
],
[
0.8697749972343445,
0.5283229947090149,
0.6944569945335388
],
[
0.8751019835472107,
0.8496149778366089,
0.6491450071334839
],
[
0.8761100172996521,
0.6469039916992188,
0.8510199785232544
],
[
0.8981540203094482,
0.4464229941368103,
0.055431000888347626
],
[
0.8689780235290527,
0.24408400058746338,
0.6219109892845154
],
[
0.8747979998588562,
0.03726600110530853,
0.8216279745101929
],
[
0.8986250162124634,
0.05590999871492386,
0.4455200135707855
],
[
0.8797860145568848,
0.6387040019035339,
0.22600099444389343
],
[
0.880158007144928,
0.4451580047607422,
0.4207650125026703
],
[
0.1238899976015091,
0.35309600830078125,
0.1489800065755844
],
[
0.12780499458312988,
0.15886999666690826,
0.9757680296897888
],
[
0.10184600204229355,
0.5535770058631897,
0.9445689916610718
],
[
0.1252020001411438,
0.9627339839935303,
0.17837199568748474
],
[
0.12489800155162811,
0.15038500726222992,
0.3508549928665161
],
[
0.13102200627326965,
0.7559159994125366,
0.3780890107154846
],
[
0.11984200030565262,
0.5548419952392578,
0.5792350172996521
],
[
0.10137499868869781,
0.9440900087356567,
0.5544800162315369
],
[
0.12021400034427643,
0.36129599809646606,
0.7739989757537842
],
[
0.3402869999408722,
0.6586880087852478,
0.8423730134963989
],
[
0.37456798553466797,
0.24729299545288086,
0.6233729720115662
],
[
0.33800798654556274,
0.8425750136375427,
0.6579689979553223
],
[
0.38750898838043213,
0.4599969983100891,
0.03978399932384491
],
[
0.36909499764442444,
0.042709000408649445,
0.8222830295562744
],
[
0.3592529892921448,
0.25235098600387573,
0.25029200315475464
],
[
0.37488698959350586,
0.8489680290222168,
0.026016000658273697
],
[
0.38830798864364624,
0.039820000529289246,
0.4596010148525238
],
[
0.37657299637794495,
0.649308979511261,
0.22449800372123718
],
[
0.3756749927997589,
0.44411501288414,
0.42450401186943054
],
[
0.6407470107078552,
0.7476490139961243,
0.7497079968452454
],
[
0.6251130104064941,
0.1510320007801056,
0.9739840030670166
],
[
0.6124910116195679,
0.5400030016899109,
0.9602159857749939
],
[
0.6309049725532532,
0.9572910070419312,
0.17771700024604797
],
[
0.6597129702568054,
0.3413119912147522,
0.15762700140476227
],
[
0.6619920134544373,
0.15742500126361847,
0.34203100204467773
],
[
0.6116920113563538,
0.9601799845695496,
0.5403990149497986
],
[
0.625432014465332,
0.7527070045471191,
0.37662699818611145
],
[
0.6243249773979187,
0.5558850169181824,
0.5754960179328918
],
[
0.6234269738197327,
0.3506909906864166,
0.7755020260810852
],
[
0.8721950054168701,
0.8411300182342529,
0.02423200011253357
]
] |
{
"a": 8.349785804748535,
"b": 9.513157844543457,
"c": 18.729373931884766,
"alpha": 88.77550506591797,
"beta": 89.98430633544922,
"gamma": 89.99295043945312
}
| 2
|
Nd10Se19
|
hard_negative
| false
| null | 0.0573
| 0.018137
| -1.934917
| false
| null | null |
mp-683947
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.3596769869327545,
0.42206498980522156,
0.852275013923645
],
[
0.7358239889144897,
0.3041119873523712,
0.19400399923324585
],
[
0.303180992603302,
0.8485789895057678,
0.5749279856681824
],
[
0.6403229832649231,
0.577934980392456,
0.14772500097751617
],
[
0.44892799854278564,
0.8044790029525757,
0.3052780032157898
],
[
0.5510720014572144,
0.19552099704742432,
0.6947219967842102
],
[
0.26417601108551025,
0.6958879828453064,
0.8059960007667542
],
[
0.696819007396698,
0.15142099559307098,
0.4250720143318176
],
[
0.8327999711036682,
0.403221994638443,
0.9253439903259277
],
[
0.22664199769496918,
0.07536099851131439,
0.4078330099582672
],
[
0.7733579874038696,
0.9246389865875244,
0.5921670198440552
],
[
0.45175901055336,
0.32886800169944763,
0.7458570003509521
],
[
0.2852360010147095,
0.26214998960494995,
0.1319109946489334
],
[
0.5993949770927429,
0.21021999418735504,
0.5506500005722046
],
[
0.7147639989852905,
0.73785001039505,
0.8680890202522278
],
[
0.3118189871311188,
0.742061972618103,
0.6688969731330872
],
[
0.1671999990940094,
0.5967779755592346,
0.07465600222349167
],
[
0.9392690062522888,
0.8680109977722168,
0.264724999666214
],
[
0.5482410192489624,
0.6711320281028748,
0.25414299964904785
],
[
0.32440999150276184,
0.554427981376648,
0.7993469834327698
],
[
0.6881809830665588,
0.2579379975795746,
0.33110299706459045
],
[
0.4006049931049347,
0.7897800207138062,
0.4493499994277954
],
[
0.6755899786949158,
0.44557198882102966,
0.20065300166606903
],
[
0.06073100119829178,
0.1319890022277832,
0.7352749705314636
]
] |
{
"a": 2.8307719230651855,
"b": 11.441961288452148,
"c": 11.60863971710205,
"alpha": 89.16492462158203,
"beta": 83.22187805175781,
"gamma": 83.4649429321289
}
| 2
|
SiO2
|
general_inorganic
| false
| null | 5.472
| 0.142258
| -3.130573
| false
|
[
"oxide",
"silicate"
] | null |
mp-684670
|
[
"Cl",
"Pt"
] |
[
78,
78,
17,
17,
17,
17
] | 6
| 2
|
[
[
0.790798008441925,
0.7182440161705017,
0.40743398666381836
],
[
0.20920200645923615,
0.2817560136318207,
0.5925660133361816
],
[
0.7828810214996338,
0.9182789921760559,
0.16374100744724274
],
[
0.7446640133857727,
0.4396350085735321,
0.6354069709777832
],
[
0.2553359866142273,
0.5603650212287903,
0.3645929992198944
],
[
0.2171189934015274,
0.0817210003733635,
0.8362590074539185
]
] |
{
"a": 4.6897478103637695,
"b": 4.703797340393066,
"c": 7.801334381103516,
"alpha": 100.1072998046875,
"beta": 95.5316390991211,
"gamma": 105.62069702148438
}
| 2
|
PtCl2
|
hard_negative
| false
| null | 0.0117
| 0.293481
| -0.181583
| false
|
[
"halide"
] | null |
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