mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1273559 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.014426000416278839,
0.5014219880104065,
0.32228198647499084
],
[
0.5178719758987427,
0.007021000143140554,
0.8211719989776611
],
[
0.9855740070343018,
0.4985780119895935,
0.6777179837226868
],
[
0... | {
"a": 5.282564640045166,
"b": 5.47590446472168,
"c": 8.261561393737793,
"alpha": 88.9852523803711,
"beta": 89.33914947509766,
"gamma": 63.57904052734375
} | 2 | VO2 | general_inorganic | false | null | 0.8258 | 0.101613 | -2.420856 | false | [
"oxide"
] | null |
mp-1278455 | [
"O",
"Co"
] | [
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.24995699524879456,
0.24960950016975403,
0.2503350079059601
],
[
0.5,
0.5,
0.5
],
[
0.7500429749488831,
0.7503905296325684,
0.7496650218963623
],
[
0,
0,
0
],
[
0.571054995059967,
0.5752454996109009,
0.29908400774002075
],
[
0.82... | {
"a": 2.816856861114502,
"b": 2.84680438041687,
"c": 19.19997215270996,
"alpha": 87.21600341796875,
"beta": 86.94622802734375,
"gamma": 61.44431686401367
} | 2 | CoO2 | general_inorganic | false | null | 0.8385 | 0.012461 | -1.059972 | false | [
"oxide"
] | null |
mp-1302566 | [
"O",
"Cr"
] | [
24,
24,
8,
8
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.969073474407196,
0.5023605227470398,
0.746115505695343
],
[
0.030926499515771866,
0.4976395070552826,
0.253884494304657
]
] | {
"a": 3.043909788131714,
"b": 3.099302053451538,
"c": 5.401188850402832,
"alpha": 90.54969787597656,
"beta": 93.86995697021484,
"gamma": 94.30133056640625
} | 2 | CrO | hard_negative | false | null | 0 | 0.047316 | -1.924841 | true | [
"oxide",
"metallic"
] | null |
mp-1310867 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.7851719856262207,
0.7622129917144775,
0.050964999943971634
],
[
0.7889310121536255,
0.265747994184... | {
"a": 5.805985450744629,
"b": 5.908019065856934,
"c": 6.091114521026611,
"alpha": 118.27236938476562,
"beta": 116.84719848632812,
"gamma": 91.29083251953125
} | 2 | Cr3O4 | general_inorganic | false | null | 1.476 | 0.099153 | -2.15474 | false | [
"oxide"
] | null |
mp-1329763 | [
"S",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 56 | 2 | [
[
0.3811990022659302,
0.5206909775733948,
0.6273559927940369
],
[
0.3620139956474304,
0.9987469911575317,
0.6215929985046387
],
[
0.5,
0.5,
0.5
],
[
0.2496190071105957,
0.020555000752210617,
0.25526800751686096
],
[
0,
0,
0.5
],
[
0... | {
"a": 7.316870212554932,
"b": 7.35249137878418,
"c": 24.34061050415039,
"alpha": 90.42797088623047,
"beta": 98.45133972167969,
"gamma": 119.7022933959961
} | 2 | Zr3S4 | hard_negative | false | null | 0 | 0.549957 | -1.310823 | true | [
"sulfide",
"metallic"
] | null |
mp-1338653 | [
"Zr",
"I"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 69 | 2 | [
[
0.4011499881744385,
0.8017240166664124,
0.9494460225105286
],
[
0.2710359990596771,
0.19966000318527222,
0.8849020004272461
],
[
0.06583999842405319,
0.7966679930686951,
0.7849460244178772
],
[
0.9416750073432922,
0.17327700555324554,
0.7230589985847473
... | {
"a": 7.951003074645996,
"b": 10.473079681396484,
"c": 42.9074592590332,
"alpha": 82.21651458740234,
"beta": 84.70405578613281,
"gamma": 67.8355712890625
} | 2 | Zr5I18 | hard_negative | false | null | 0 | 0.139193 | -1.0953 | true | [
"halide",
"metallic"
] | null |
mp-1342882 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.5,
0,
0.5
],
[
0.3281460106372833,
0.6787170171737671,
0.003326999954879284
],
[
0.6718540191650391,
0.3212830126285553,
0.9966729879379272
],
[
0.25665101408958435,
0.3285849988460541,
0.630843997001648
],
[
0.743349015712738,
0.6714149713... | {
"a": 3.2579851150512695,
"b": 6.7003254890441895,
"c": 17.636703491210938,
"alpha": 92.98548889160156,
"beta": 91.655517578125,
"gamma": 99.86837768554688
} | 2 | W9O13 | hard_negative | false | null | 0 | 0.76945 | -1.035778 | true | [
"oxide",
"metallic"
] | null |
mp-1366228 | [
"Cl",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 77 | 2 | [
[
0.7600229978561401,
0.3795489966869354,
0.019940000027418137
],
[
0.8392410278320312,
0.4208010137081146,
0.18019700050354004
],
[
0.3279159963130951,
0.6606540083885193,
0.13937200605869293
],
[
0.4406859874725342,
0.22080600261688232,
0.379765003919601... | {
"a": 8.653636932373047,
"b": 13.237762451171875,
"c": 20.655502319335938,
"alpha": 71.26378631591797,
"beta": 81.94808959960938,
"gamma": 83.74917602539062
} | 2 | Sr25Cl52 | hard_negative | false | null | 0 | 0.621373 | -2.057289 | true | [
"halide",
"metallic"
] | null |
mp-1375229 | [
"F",
"Sn"
] | [
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.7744050025939941,
0.7408760190010071,
0.8335250020027161
],
[
0.22559499740600586,
0.2591240108013153,
0.16647499799728394
],
[
0.039073001593351364,
0.7226179838180542,
0.3056260049343109
],
[
0.9609270095825195,
0.2773819863796234,
0.6943740248680115... | {
"a": 4.192245960235596,
"b": 7.503203392028809,
"c": 9.292200088500977,
"alpha": 89.2417984008789,
"beta": 86.64429473876953,
"gamma": 85.79310607910156
} | 2 | SnF3 | general_inorganic | false | null | 1.8014 | 0.097614 | -2.450799 | false | [
"halide"
] | null |
mp-1377931 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.9966920018196106,
0.3356879949569702,
0.6079180240631104
],
[
0.4974449872970581,
0.32051700353622437,
0.22891399264335632
],
[
0.5025550127029419,
0.6794829964637756,
0.7710859775543213
],
[
0.9990890026092529,
0.20143499970436096,
0.05703200027346611... | {
"a": 6.073087215423584,
"b": 7.926055431365967,
"c": 8.753077507019043,
"alpha": 83.98499298095703,
"beta": 89.70599365234375,
"gamma": 89.38304901123047
} | 2 | SbO2 | general_inorganic | false | null | 1.8133 | 0.248252 | -1.590755 | false | [
"oxide"
] | null |
mp-1386900 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.4997769892215729,
0.45812198519706726,
0.37293699383735657
],
[
0,
0,
0
],
[
0.5002229809761047,
0.5418779850006104,
0.627062976360321
],
[
0,
0,
0.5
],
[
0.8676220178604126,
0.48573198914527893,
0.21666699647903442
],
[
0.62468... | {
"a": 6.104790210723877,
"b": 6.544113636016846,
"c": 8.96078109741211,
"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
],
[
0,
0.5,
0.5
],
[
0.5676329731941223,
0.3177030086517334,
0.24789300560951233
],
[
0.4323669970035553,
0.6822969913482666,
0.7521070241928101
],
[
0.9738550186157227,
0.13239100575447083,
0.38185301423072815
],
[
0.984... | {
"a": 5.552873134613037,
"b": 5.5628437995910645,
"c": 7.919663906097412,
"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
],
[
0,
0.5,
0.5
],
[
0.5809069871902466,
0.3309839963912964,
0.24792100489139557
],
[
0.4190930128097534,
0.6690160036087036,
0.7520790100097656
],
[
0.9777100086212158,
0.13370899856090546,
0.3820970058441162
],
[
0.9860... | {
"a": 5.535668849945068,
"b": 5.54903507232666,
"c": 7.932700157165527,
"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
],
[
0.7846630215644836,
0.5643690228462219,
0.8363990187644958
],
[
0.31237199902534485,
0.8181449770927429,
0.5171099901199341... | {
"a": 3.231200933456421,
"b": 8.1836576461792,
"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
],
[
0,
0.5,
0.5
],
[
0.5917770266532898,
0.34169700741767883,
0.24796199798583984
],
[
0.4082230031490326,
0.6583030223846436,
0.7520380020141602
],
[
0.9772859811782837,
0.11616899818181992,
0.37648698687553406
],
[
0.98... | {
"a": 5.660861968994141,
"b": 5.675356388092041,
"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
],
[
0.11749199777841568,
0.7552539706230164,
0.7370709776878357
],
[
0.6920260190963745,
0.3169490098953247,
0.04175199940800667
],
[
0.3171359896659851,
0.4162670075893402,
0.6081990003585815
... | {
"a": 4.661293029785156,
"b": 4.880032539367676,
"c": 7.638523101806641,
"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
],
[
0.68128502368927,
0.7892360091209412,
0.7887160181999207
],
[
0.903020977973938,
0.6486020088195801,
0.4204240143299103
],
[
0.09697899967432022,
0.3513979911804199,
0.5795760154724121
... | {
"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
],
[
0.37720799446105957,
0.5942370295524597,
0.4095659852027893
],
[
0.5876690149307251,
0.21873299777507782,
0.29520800709724426
],
[
0.5,
0,
0
],
[
0.15121300518512726,
0.57959598... | {
"a": 5.281592845916748,
"b": 7.573930263519287,
"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
],
[
0.676751971244812,
0.2863929867744446,
0.28573501110076904
],
[
0.6891160011291504,
0.23992599546909332,
0.46150898933410645
],
[
0.5951430201530457,
0.5722460150718689,
0.3542509973049164
... | {
"a": 6.468354225158691,
"b": 6.952291488647461,
"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
],
[
0.37660515308380127,
0.3666667342185974,
0.2478235810995102
],
[
0.8753693103790283,
0.8737648129463196,
0.24572646617889404
... | {
"a": 3.268641471862793,
"b": 5.773514747619629,
"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
],
[
0.1812950074672699,
0.0007576299831271172,
0.18379317224025726
],
[
0.451538622379303,
0.26917845010757446,
0.20350049436092377
],
[
0.548461377620697,
0.7308215498924255,
0.796499490737915
... | {
"a": 5.567245006561279,
"b": 5.850287437438965,
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 68 | 2 | [
[
0.7266070246696472,
0.07058899849653244,
0.4789150059223175
],
[
0.27339300513267517,
0.929410994052887,
0.5210850238800049
],
[
0.1941249966621399,
0.25156500935554504,
0.4661119878292084
],
[
0.8058750033378601,
0.7484350204467773,
0.5338879823684692
... | {
"a": 6.711526870727539,
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"c": 12.776191711425781,
"alpha": 74.23822784423828,
"beta": 81.46343231201172,
"gamma": 79.9835433959961
} | 2 | Tb6O11 | hard_negative | false | null | 0.0047 | 0.093014 | -3.420675 | false | [
"oxide"
] | null |
mp-17987 | [
"O",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 31 | 2 | [
[
0,
0,
0
],
[
0.5856220126152039,
0.28831401467323303,
0.08458899706602097
],
[
0.41437798738479614,
0.7116860151290894,
0.9154109954833984
],
[
0.087848000228405,
0.5810589790344238,
0.1836329996585846
],
[
0.9121519923210144,
0.4189409911632... | {
"a": 6.595995903015137,
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"c": 10.299612998962402,
"alpha": 94.66635131835938,
"beta": 92.87322998046875,
"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 | [
[
0.316131055355072,
0.3437568247318268,
0.37006065249443054
],
[
0.683868944644928,
0.6562432050704956,
0.6299393773078918
],
[
0.9917174577713013,
0.21574363112449646,
0.9854755401611328
],
[
0.008282559923827648,
0.7842563986778259,
0.014524459838867188... | {
"a": 5.889227867126465,
"b": 5.891439437866211,
"c": 5.962119102478027,
"alpha": 70.0456771850586,
"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
],
[
0,
0.5,
0.5
],
[
0.5627840161323547,
0.7545103430747986,
0.2556687295436859
],
[
0.43721601366996765,
0.24548964202404022,
0.7443312406539917
]
] | {
"a": 3.0382206439971924,
"b": 3.0670230388641357,
"c": 5.1292338371276855,
"alpha": 90.21487426757812,
"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,
0.2713391184806824
],
[
0.45365479588508606,
0.26273688673973083,
0.7641772627830505
],
[
0.05492376908659935,
0.7691800594329834,
0.7286608815193176
],
[
0.5463451743125916,
0.7372630834579468,
0.23582275211811066
... | {
"a": 3.3034865856170654,
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"c": 7.4612812995910645,
"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"
] | [
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 40 | 2 | [
[
0.2080761045217514,
0.4713723957538605,
0.9433316588401794
],
[
0.7919238805770874,
0.5286275744438171,
0.05666834115982056
],
[
0.3813377618789673,
0.0067072100937366486,
0.6345608234405518
],
[
0.6186622381210327,
0.9932928085327148,
0.3654391467571258... | {
"a": 6.662787914276123,
"b": 9.067618370056152,
"c": 10.031475067138672,
"alpha": 106.58511352539062,
"beta": 96.98497009277344,
"gamma": 90.00314331054688
} | 2 | In3Cu7 | hard_negative | false | null | 0 | 0.000792 | -0.031136 | true | [
"metallic"
] | null |
mp-23273 | [
"Te",
"I"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.18762120604515076,
0.7437863349914551,
0.18395158648490906
],
[
0.8123787641525269,
0.2562136650085449,
0.8160483837127686
],
[
0.4827421307563782,
0.001435279962606728,
0.19942855834960938
],
[
0.5172578692436218,
0.9985647201538086,
0.800571441650390... | {
"a": 8.351189613342285,
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"c": 10.130678176879883,
"alpha": 103.32461547851562,
"beta": 89.98623657226562,
"gamma": 104.24038696289062
} | 2 | TeI | general_inorganic | false | null | 0.7793 | 0.006596 | -0.264791 | false | [
"halide"
] | null |
mp-23315 | [
"O",
"I"
] | [
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.0020083000417798758,
0.17073817551136017,
0.6708613634109497
],
[
0.997991681098938,
0.829261839389801,
0.3291386365890503
],
[
0.798552930355072,
0.6580857038497925,
0.7791934013366699
],
[
0.20144705474376678,
0.3419142961502075,
0.22080658376216888
... | {
"a": 5.0938239097595215,
"b": 6.7313055992126465,
"c": 6.771481990814209,
"alpha": 97.63443756103516,
"beta": 95.86153411865234,
"gamma": 105.23684692382812
} | 2 | IO3 | general_inorganic | false | null | 1.9182 | 0.052563 | -0.609341 | false | [
"oxide",
"halide"
] | null |
mp-27151 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.6099205017089844,
0.26419389247894287,
0.6484054327011108
],
[
0.3900794982910156,
0.7358061075210571,
0.3515945374965668
],
[
0.6125598549842834,
0.7640866041183472,
0.6427910923957825
],
[
0.387... | {
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"c": 11.141714096069336,
"alpha": 95.92374420166016,
"beta": 89.01527404785156,
"gamma": 109.15763854980469
} | 2 | V7O13 | hard_negative | false | null | 0 | 0.045449 | -2.480039 | true | [
"oxide",
"metallic"
] | null |
mp-27165 | [
"Ni",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 29 | 2 | [
[
0.7530339956283569,
0.06301899999380112,
0.46578800678253174
],
[
0.24696600437164307,
0.9369810223579407,
0.5342119932174683
],
[
0.5688120126724243,
0.5366290211677551,
0.7453089952468872
],
[
0.4311879873275757,
0.46337100863456726,
0.2546910047531128... | {
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"c": 8.52816390991211,
"alpha": 75.13001251220703,
"beta": 68.1259994506836,
"gamma": 75.46244049072266
} | 2 | Hf8Ni21 | hard_negative | false | null | 0 | 0.040988 | -0.476534 | true | [
"metallic"
] | null |
mp-27166 | [
"Ni",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 20 | 2 | [
[
0.5003830194473267,
0.7273370027542114,
0.8688030242919922
],
[
0.4996170103549957,
0.2726629972457886,
0.1311970055103302
],
[
0.9008859992027283,
0.5446950197219849,
0.7780590057373047
],
[
0.09911400079727173,
0.4553050100803375,
0.2219409942626953
... | {
"a": 6.503859996795654,
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"c": 7.614407062530518,
"alpha": 102.781005859375,
"beta": 104.57866668701172,
"gamma": 112.6204605102539
} | 2 | Hf3Ni7 | hard_negative | false | null | 0 | 0.032368 | -0.485064 | true | [
"metallic"
] | null |
mp-27273 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 52 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.2967042326927185,
0.8092917203903198,
0.5402489900588989
],
[
0.7032957673072815,
0.19070829451084137,
0.4597510099411011
],
[
0.30574312806129456,
0.3124431371688843,
0.5447046160697937
],
[
0.694256... | {
"a": 5.5273871421813965,
"b": 7.134354114532471,
"c": 14.775314331054688,
"alpha": 96.70158386230469,
"beta": 90.64420318603516,
"gamma": 108.44059753417969
} | 2 | Ti9O17 | hard_negative | false | null | 0 | 0.020783 | -3.448527 | true | [
"oxide",
"metallic"
] | null |
mp-2739250 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 25 | 2 | [
[
0.7287317514419556,
0.49312424659729004,
0.06674805283546448
],
[
0.4271009564399719,
0.5163087844848633,
0.6446079611778259
],
[
0.5728990435600281,
0.4836912155151367,
0.35539206862449646
],
[
0.348715215921402,
0.9866840243339539,
0.7691635489463806
... | {
"a": 5.067399978637695,
"b": 5.111930847167969,
"c": 10.631608963012695,
"alpha": 85.06217193603516,
"beta": 76.2496337890625,
"gamma": 70.36581420898438
} | 2 | Ti11O14 | hard_negative | false | null | 0 | 0.058592 | -2.952311 | true | [
"oxide",
"metallic"
] | null |
mp-27736 | [
"P",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 28 | 2 | [
[
0.4256391227245331,
0.5786041617393494,
0.14262355864048004
],
[
0.5743609070777893,
0.42139583826065063,
0.8573764562606812
],
[
0.9429820775985718,
0.9119632244110107,
0.09792839735746384
],
[
0.05701791122555733,
0.08803675323724747,
0.902071595191955... | {
"a": 7.348451614379883,
"b": 8.246142387390137,
"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,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | [
[
0.13765251636505127,
0.2388753592967987,
0.6346501708030701
],
[
0.8623474836349487,
0.7611246109008789,
0.3653498589992523
],
[
0.5121574401855469,
0.7281519770622253,
0.615488588809967
],
[
0.4878425896167755,
0.27184802293777466,
0.38451141119003296
... | {
"a": 4.545616626739502,
"b": 7.11232852935791,
"c": 13.497458457946777,
"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
],
[
0.6622083783149719,
0.17511360347270966,
0.0005641600000672042
],
[
0.2795291244983673,
0.423030287027359,
0.2316601425409317
],
[
0.7204709053039551,
0.5769697427749634,
0.7683398723602295
... | {
"a": 6.502431869506836,
"b": 6.637152671813965,
"c": 7.415610313415527,
"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
],
[
0.17039422690868378,
0.919015645980835,
0.6804226636886597
],
[
0.19322310388088226,
0.5278136730194092,
0.44816645979881287
],
[
0.8067768812179565,
0.4721863567829132,
0.5518335103988647
... | {
"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
],
[
0.6765474081039429,
0.863528847694397,
0.40304994583129883
],
[
0.6630120277404785,
0.6111320853233337,
0.8710423111915588
],
[
0.33698800206184387,
0.38886794447898865,
0.12895768880844116... | {
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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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0.22610267996788025,
0.6680442690849304
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[
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0.7738972902297974,
0.3319557309150696... | {
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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,
6,
6,
6,
6,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22 | 2 | [
[
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0.8568239808082581,
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[
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0.14317600429058075,
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[
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0.7916309833526611,
0.6830210089683533
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[
0.34160101413726807,
0.20836900174617767,
0.3169789910316467... | {
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"alpha": 99.94975280761719,
"beta": 98.36244201660156,
"gamma": 90.5894775390625
} | 2 | C3S8 | general_inorganic | false | null | 1.7443 | 0.180296 | 0.180296 | false | [
"sulfide"
] | null |
mp-30260 | [
"Ni",
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40,
40,
40,
40,
40,
40,
40,
28,
28,
28,
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28,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 29 | 2 | [
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0.7525320053100586
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[
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0.03765200078487396,
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[
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[
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0.5597100257873535,
0.6072959899902344... | {
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"alpha": 75.35020446777344,
"beta": 68.02581024169922,
"gamma": 75.3251953125
} | 2 | Zr8Ni21 | hard_negative | false | null | 0 | 0.023988 | -0.434186 | true | [
"metallic"
] | null |
mp-30275 | [
"P",
"Ba"
] | [
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56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 18 | 2 | [
[
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0.6649177074432373,
0.31915298104286194
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[
0.263015478849411,
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[
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[
0.5219640731811523,
0.33074745535850525,
0.2018837034702301
... | {
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"alpha": 86.52435302734375,
"beta": 83.84426879882812,
"gamma": 70.30536651611328
} | 2 | BaP8 | general_inorganic | false | null | 0.8917 | 0.008939 | -0.309704 | false | null | null |
mp-30290 | [
"Sn",
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] | [
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60,
60,
60,
60,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
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[
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[
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[
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0.4306824803352356,
0.3359825611114502... | {
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"alpha": 107.49272155761719,
"beta": 96.86180114746094,
"gamma": 100.12608337402344
} | 2 | Nd2Sn3 | hard_negative | false | null | 0 | 0 | -0.699873 | true | [
"metallic"
] | null |
mp-30303 | [
"O",
"Bi"
] | [
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83,
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83,
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83,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
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[
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[
0.7352... | {
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"alpha": 107.19615936279297,
"beta": 88.99227142333984,
"gamma": 102.69910430908203
} | 2 | Bi4O7 | general_inorganic | false | null | 0.9108 | 0 | -1.569202 | false | [
"oxide"
] | null |
mp-30518 | [
"O",
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8,
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8
] | 34 | 2 | [
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[
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0.08345344662666321,
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... | {
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"alpha": 89.95880126953125,
"beta": 100.45651245117188,
"gamma": 109.12872314453125
} | 2 | V6O11 | general_inorganic | false | null | 0.7399 | 0.039275 | -2.486746 | false | [
"oxide"
] | null |
mp-30524 | [
"O",
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22,
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8,
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8,
8,
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8
] | 34 | 2 | [
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[
0.7744899988174438,
0.8630248308181763,
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... | {
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"alpha": 89.90935516357422,
"beta": 100.5300064086914,
"gamma": 108.494873046875
} | 2 | Ti6O11 | hard_negative | false | null | 0 | 0.013828 | -3.434971 | true | [
"oxide",
"metallic"
] | null |
mp-30923 | [
"Ga",
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] | [
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31,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
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[
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[
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0.8216692805290222,
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... | {
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"alpha": 100.91825103759766,
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"gamma": 101.28807067871094
} | 2 | Ga5Rh3 | hard_negative | false | null | 0 | 0.003561 | -0.597841 | true | [
"metallic"
] | null |
mp-30935 | [
"B",
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] | [
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9,
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9... | 88 | 2 | [
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],
[
0.22524091601371765,
0.2811708152294159,
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... | {
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"alpha": 69.35548400878906,
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"gamma": 80.81068420410156
} | 2 | B17F27 | general_inorganic | false | null | 2.5882 | 0.161208 | -2.234149 | false | [
"halide"
] | null |
mp-32544 | [
"O",
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] | [
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22,
22,
22,
22,
22,
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22,
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8,
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8,
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8,
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8
] | 34 | 2 | [
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[
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[
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[
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"alpha": 102.86932373046875,
"beta": 89.105224609375,
"gamma": 102.93622589111328
} | 2 | Ti9O8 | hard_negative | false | null | 0 | 0.16245 | -2.591554 | true | [
"oxide",
"metallic"
] | null |
mp-32613 | [
"O",
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] | [
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58,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
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[
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[
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... | {
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"alpha": 76.98124694824219,
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"gamma": 73.30181121826172
} | 2 | Ce5O9 | hard_negative | false | null | 0 | 0 | -3.957121 | true | [
"oxide",
"metallic"
] | null |
mp-32630 | [
"Ti",
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] | [
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22,
22,
22,
22,
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22,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 39 | 2 | [
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],
[
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],
[
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],
[
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0.28147101402282715,
0.203345999121665... | {
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"alpha": 91.53457641601562,
"beta": 98.80167388916016,
"gamma": 111.0243911743164
} | 2 | Ti19Se20 | hard_negative | false | null | 0 | 0.046408 | -1.338326 | true | [
"metallic"
] | null |
mp-32682 | [
"Te",
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] | [
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52,
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52,
52,
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77,
77,
77,
77,
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77,
77,
77,
77
] | 33 | 2 | [
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],
[
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],
[
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],
[
0.16346263885498047,
0.5847779512405396,
0.2913665473461151
... | {
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"alpha": 90.51616668701172,
"beta": 89.99176788330078,
"gamma": 119.77300262451172
} | 2 | Te8Ir3 | hard_negative | false | null | 0 | 0.018216 | -0.285929 | true | [
"metallic"
] | null |
mp-32697 | [
"H",
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] | [
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1,
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1
] | 31 | 2 | [
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],
[
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[
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],
[
0.7029252648353577,
0.1494932472705841,
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... | {
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"alpha": 102.94635009765625,
"beta": 97.33284759521484,
"gamma": 106.85946655273438
} | 2 | Y10H21 | hard_negative | false | null | 0 | 0.00309 | -0.785675 | true | [
"metallic"
] | null |
mp-32715 | [
"B",
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] | [
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5,
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5,
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5... | 82 | 2 | [
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],
[
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[
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],
[
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0.28391599655151367,
0.285896986722946... | {
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"alpha": 87.3402099609375,
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"gamma": 87.9490966796875
} | 2 | B36O5 | general_inorganic | false | null | 2.5603 | 0.016485 | -0.670943 | false | [
"oxide"
] | null |
mp-32813 | [
"O",
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22,
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8,
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] | 19 | 2 | [
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[
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[
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[
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... | {
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"alpha": 99.30606079101562,
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"gamma": 111.38027954101562
} | 2 | Ti9O10 | hard_negative | false | null | 0 | 0.196354 | -2.815676 | true | [
"oxide",
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] | null |
mp-487 | [
"P",
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] | [
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25,
15,
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15,
15,
15,
15,
15,
15
] | 10 | 2 | [
[
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[
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[
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],
[
0.5549582839012146,
0.8030872344970703,
0.954868555068969... | {
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"alpha": 110.65084838867188,
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"gamma": 86.3009033203125
} | 2 | MnP4 | general_inorganic | false | null | 0.4368 | 0.000848 | -0.35863 | false | null | null |
mp-505619 | [
"O",
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] | [
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58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 31 | 2 | [
[
0,
0,
0
],
[
0.17783810198307037,
0.10023985058069229,
0.3643423020839691
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[
0.8221619129180908,
0.8997601270675659,
0.6356576681137085
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[
0.11686673015356064,
0.5529747605323792,
0.172774538397789
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[
0.8831332921981812,
0.4470252394676... | {
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"alpha": 96.1657943725586,
"beta": 90.1212387084961,
"gamma": 99.71333312988281
} | 2 | Ce11O20 | hard_negative | false | null | 0 | 0.014461 | -3.939762 | true | [
"oxide",
"metallic"
] | null |
mp-530274 | [
"B",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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5,
5,
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5,
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
... | 73 | 2 | [
[
0.15647391974925995,
0.39481058716773987,
0.47270601987838745
],
[
0.23126640915870667,
0.607122540473938,
0.7212106585502625
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[
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0.40170231461524963,
0.6798402070999146
],
[
0.3071872889995575,
0.8010658025741577,
0.9531082510948181... | {
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"alpha": 95.8257064819336,
"beta": 96.84850311279297,
"gamma": 95.69078063964844
} | 2 | Al23B50 | hard_negative | false | null | 0 | 0 | -0.06909 | true | [
"metallic"
] | null |
mp-541106 | [
"Se",
"Nb"
] | [
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 22 | 2 | [
[
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0.09733220189809799,
0.13805072009563446
],
[
0.9115877151489258,
0.9026678204536438,
0.8619492650032043
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[
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0.361801415681839,
0.39950698614120483
],
[
0.5845723748207092,
0.6381986141204834,
0.6004930138587952... | {
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"alpha": 99.899169921875,
"beta": 95.11856842041016,
"gamma": 93.17649841308594
} | 2 | Nb2Se9 | general_inorganic | false | null | 0.7747 | 0 | -0.581151 | false | null | null |
mp-541582 | [
"Se",
"Re"
] | [
75,
75,
75,
75,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.06447088718414307,
0.31542086601257324,
0.49157536029815674
],
[
0.9355291128158569,
0.6845791339874268,
0.5084246397018433
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[
0.48719796538352966,
0.2912963330745697,
0.49721112847328186
],
[
0.512802004814148,
0.7087036967277527,
0.5027888417243958... | {
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"alpha": 91.85791778564453,
"beta": 104.3841781616211,
"gamma": 118.88734436035156
} | 2 | ReSe2 | general_inorganic | false | null | 1.1434 | 0 | -0.463166 | false | null | null |
mp-541656 | [
"Cl",
"Au"
] | [
79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
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0.2708922326564789,
0.5368820428848267
],
[
0.5218591690063477,
0.7291077971458435,
0.46311795711517334
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[
0.755895733833313,
0.3756769001483917,
0.9148322343826294
],
[
0.244104266166687,
0.6243231296539307,
0.0851677879691124
]... | {
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"c": 7.134410381317139,
"alpha": 70.32073974609375,
"beta": 87.30422973632812,
"gamma": 86.59049987792969
} | 2 | AuCl2 | general_inorganic | false | null | 0.8979 | 0 | -0.317203 | false | [
"halide"
] | null |
mp-541788 | [
"P",
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15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
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0.09019798040390015,
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[
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[
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[
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... | {
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"alpha": 92.58533477783203,
"beta": 101.08104705810547,
"gamma": 109.13075256347656
} | 2 | P2S5 | general_inorganic | false | null | 2.554 | 0 | -0.21566 | false | [
"sulfide"
] | null |
mp-542298 | [
"F",
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47,
47,
47,
47,
47,
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47,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
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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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"alpha": 88.62130737304688,
"beta": 89.18356323242188,
"gamma": 74.54267120361328
} | 2 | Ag2F5 | hard_negative | false | null | 0 | 0 | -1.229927 | true | [
"halide",
"metallic"
] | null |
mp-542334 | [
"O",
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] | [
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23,
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23,
23,
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23,
23,
23,
23,
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8,
8,
8,
8,
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8,
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8
] | 28 | 2 | [
[
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[
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[
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],
[
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... | {
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"alpha": 69.39883422851562,
"beta": 74.98751068115234,
"gamma": 70.60447692871094
} | 2 | V5O9 | general_inorganic | false | null | 0.5147 | 0.029949 | -2.496834 | false | [
"oxide"
] | null |
mp-542495 | [
"Se",
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73,
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73,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 39 | 2 | [
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[
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[
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[
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],
[
0.2823508679866791,
0.92978578805... | {
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"c": 11.3833646774292,
"alpha": 73.43997192382812,
"beta": 75.85391998291016,
"gamma": 85.5159912109375
} | 2 | TaSe2 | general_inorganic | false | null | 0.2735 | 0.008024 | -0.92403 | false | null | null |
mp-542621 | [
"Se",
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] | [
73,
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 15 | 2 | [
[
0,
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0
],
[
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],
[
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],
[
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0.1378290057182312,
0.13236799836158752
],
[
0.34855300188064575,
0.8621709942... | {
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"alpha": 96.08946990966797,
"beta": 97.77653503417969,
"gamma": 108.66293334960938
} | 2 | TaSe2 | hard_negative | false | null | 0 | 0.619839 | -0.312215 | true | [
"metallic"
] | null |
mp-555960 | [
"O",
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] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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],
[
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0.6022999882698059,
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],
[
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],
[
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0.3977000117301941,
0.3011530041694641
... | {
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"alpha": 93.70148468017578,
"beta": 95.66514587402344,
"gamma": 91.60611724853516
} | 2 | SiO2 | general_inorganic | false | null | 5.4799 | 0.26218 | -3.010651 | false | [
"oxide",
"silicate"
] | null |
mp-556566 | [
"O",
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] | [
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23,
23,
23,
23,
23,
23,
23,
23,
23,
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23,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | [
[
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],
[
0.18382400274276733,
0.6810219883918762,
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],
[
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0.6709889769554138,
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],
[
0.7387160062789917,
0.17186500132083893,
0.566947996616363... | {
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"c": 13.497090339660645,
"alpha": 101.55328369140625,
"beta": 96.66116333007812,
"gamma": 107.57957458496094
} | 2 | V8O15 | general_inorganic | false | null | 0.6675 | 0.041523 | -2.483572 | false | [
"oxide"
] | null |
mp-556724 | [
"O",
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] | [
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
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0.28814423084259033,
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],
[
0.2109992951154709,
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],
[
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],
[
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0.21102522313594818,
0.5581097602844238
... | {
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"alpha": 96.18531799316406,
"beta": 89.27024841308594,
"gamma": 108.4498291015625
} | 2 | Ti7O13 | hard_negative | false | null | 0 | 0.016615 | -3.441072 | true | [
"oxide",
"metallic"
] | null |
mp-557002 | [
"O",
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] | [
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59,
59,
59,
59,
59,
59,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 25 | 2 | [
[
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],
[
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],
[
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],
[
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... | {
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"c": 9.1478271484375,
"alpha": 74.04454803466797,
"beta": 80.83499145507812,
"gamma": 81.39419555664062
} | 2 | Pr9O16 | hard_negative | false | null | 0 | 0.04834 | -3.308003 | true | [
"oxide",
"metallic"
] | null |
mp-559432 | [
"C",
"F"
] | [
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6,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 2 | [
[
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],
[
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],
[
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],
[
0.6553760170936584,
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],
... | {
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"c": 6.723793029785156,
"alpha": 92.34148406982422,
"beta": 109.08003234863281,
"gamma": 94.32806396484375
} | 2 | CF2 | general_inorganic | false | null | 4.9033 | 0.24559 | -1.341214 | false | [
"halide"
] | null |
mp-562100 | [
"S",
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] | [
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
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],
[
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],
[
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],
[
0.2848811745643616,
0.4034685790538788,
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... | {
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"c": 9.431032180786133,
"alpha": 90.21036529541016,
"beta": 96.99337768554688,
"gamma": 90.00106811523438
} | 2 | NbS3 | general_inorganic | false | null | 0.4048 | 0.011428 | -1.13803 | false | [
"sulfide"
] | null |
mp-565700 | [
"O",
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] | [
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22,
22,
22,
22,
22,
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22,
22,
22,
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22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | [
[
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],
[
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],
[
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],
[
0.483417809009552,
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... | {
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"c": 13.40114974975586,
"alpha": 100.49190521240234,
"beta": 96.3428955078125,
"gamma": 108.45137786865234
} | 2 | Ti8O15 | hard_negative | false | null | 0 | 0.01899 | -3.445267 | true | [
"oxide",
"metallic"
] | null |
mp-567537 | [
"I",
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] | [
73,
73,
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73,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20 | 2 | [
[
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],
[
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],
[
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],
[
0.186305969953537,
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]... | {
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"alpha": 99.42678833007812,
"beta": 88.95365905761719,
"gamma": 105.06050109863281
} | 2 | TaI4 | general_inorganic | false | null | 0.5572 | 0.005036 | -0.756146 | false | [
"halide"
] | null |
mp-568245 | [
"Br",
"Nb"
] | [
41,
41,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
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],
[
0.3833264410495758,
0.4979530870914459,
0.278437077999115
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[
0.7693777680397034,
0.2720651924610138,
0.6484094858169556
],
[
0.21690349280834198,
0.27391350269317627,
0.4561420679092407
]... | {
"a": 6.705911159515381,
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"c": 10.134499549865723,
"alpha": 96.15987396240234,
"beta": 109.22657775878906,
"gamma": 116.25511169433594
} | 2 | NbBr5 | general_inorganic | false | null | 1.5937 | 0.0006 | -1.317579 | false | [
"halide"
] | null |
mp-569522 | [
"P",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 30 | 2 | [
[
0.4991750717163086,
0.8180935382843018,
0.4063416123390198
],
[
0.1296110302209854,
0.12047909945249557,
0.9248278737068176
],
[
0.8703889846801758,
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0.07517212629318237
],
[
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0.18190647661685944,
0.5936583876609802
... | {
"a": 5.088327884674072,
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"c": 16.292146682739258,
"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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30,
30,
30,
30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
51,
... | 92 | 2 | [
[
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],
[
0.0631105974316597,
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],
[
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0.7391585111618042
],
[
0.8697651624679565,
0.8067173957824707,
0.01056594960391521... | {
"a": 10.873811721801758,
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"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
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[
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0.8979439735412598
],
[
0.22008299827575684,
0.016054999083280563,
0.102055996656417... | {
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"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
],
[
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0.1716039925813675,
0.5173979997634888
],
[
0.7890220284461975,
0.7852789759635925,
0.01918300054967403... | {
"a": 7.116951942443848,
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"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",
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] | [
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
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15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 44 | 2 | [
[
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],
[
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[
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],
[
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... | {
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"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
],
[
0.39221400022506714,
0.11897800117731094,
0.36583399772644043
],
[
0.07328800112009048,
0.3387190103530884,
0.816815972328186... | {
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"c": 9.043123245239258,
"alpha": 81.68817901611328,
"beta": 85.19447326660156,
"gamma": 88.51628875732422
} | 2 | Al2O3 | general_inorganic | false | null | 0.6823 | 0.799965 | -2.626586 | false | [
"oxide"
] | null |
mp-640189 | [
"Ti",
"Ni"
] | [
22,
22,
22,
22,
22,
22,
28,
28,
28,
28,
28,
28
] | 12 | 2 | [
[
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0.7972710132598877,
0.08241599798202515
],
[
0.42213600873947144,
0.2027290016412735,
0.9175840020179749
],
[
0.47901999950408936,
0.22423000633716583,
0.25118398666381836
],
[
0.4062570035457611,
0.19489599764347076,
0.58508998155593... | {
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"alpha": 89.99410247802734,
"beta": 90.09491729736328,
"gamma": 94.9604721069336
} | 2 | TiNi | hard_negative | false | null | 0 | 0.018968 | -0.376887 | true | [
"metallic"
] | null |
mp-640818 | [
"O",
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] | [
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42,
42,
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42,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 140 | 2 | [
[
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],
[
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],
[
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0.9927809834480286,
0.4332360029220581
],
[
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0.35305801033973694,
0.1555519998073578... | {
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"alpha": 95.41450500488281,
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"gamma": 109.6923599243164
} | 2 | Mo9O26 | general_inorganic | false | null | 0.4122 | 0.035258 | -1.898771 | false | [
"oxide"
] | null |
mp-642824 | [
"F",
"S"
] | [
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16,
16,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 21 | 2 | [
[
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0
],
[
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],
[
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],
[
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0.9088712930679321,
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],
[
0.8771548271179199,
0.0911287069320... | {
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"alpha": 61.53067398071289,
"beta": 85.179443359375,
"gamma": 85.4639663696289
} | 2 | SF6 | general_inorganic | false | null | 5.9606 | 0.001903 | -1.85148 | false | [
"sulfide",
"halide"
] | null |
mp-642890 | [
"Se",
"La"
] | [
57,
57,
57,
57,
34,
34,
34,
34
] | 8 | 2 | [
[
0.5447260141372681,
0.8006430268287659,
0.2871220111846924
],
[
0.03840100020170212,
0.29853400588035583,
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],
[
0.9615989923477173,
0.7014660239219666,
0.7854099869728088
],
[
0.45527398586273193,
0.19935700297355652,
0.712877988815307... | {
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"c": 35.58449935913086,
"alpha": 90.3111801147461,
"beta": 90.42402648925781,
"gamma": 90.0986557006836
} | 2 | LaSe | hard_negative | false | null | 0 | 0.241331 | -2.022653 | true | [
"metallic"
] | null |
mp-643265 | [
"F",
"Re"
] | [
75,
75,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
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],
[
0.8608108162879944,
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],
[
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0.5806275606155396,
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],
[
0.17435528337955475,
0.41937243938446045,
0.3469187319278717
... | {
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"alpha": 91.07006072998047,
"beta": 93.16000366210938,
"gamma": 114.32626342773438
} | 2 | ReF7 | general_inorganic | false | null | 1.9773 | 0 | -2.104481 | false | [
"halide"
] | null |
mp-644899 | [
"Ir",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
77,
77,
77,
77,
77,
77,
77,
77
] | 16 | 2 | [
[
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],
[
0.24923300743103027,
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],
[
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0.2556059956550598
],
[
0.6088889837265015,
0.4604400098323822,
0.7443940043449402... | {
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"alpha": 79.77993774414062,
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"gamma": 78.2647476196289
} | 2 | UIr | hard_negative | false | null | 0 | 0.431584 | -0.06538 | true | [
"metallic"
] | null |
mp-645316 | [
"C",
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] | [
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6,
6,
6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 200 | 2 | [
[
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],
[
0.738739013671875,
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],
[
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0.8189619779586792,
0.39237499237060547
],
[
0.38651999831199646,
0.6250789761543274,
0.18462400138378... | {
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"alpha": 82.33477020263672,
"beta": 77.00460052490234,
"gamma": 65.546142578125
} | 2 | C7F3 | general_inorganic | false | null | 1.4282 | 0.259726 | -0.454336 | false | [
"halide"
] | null |
mp-648832 | [
"Pd",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 62 | 2 | [
[
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],
[
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],
[
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0.9312090277671814,
0.7203490138053894
],
[
0.4288710057735443,
0.8576549887657166,
0.019248999655246735
... | {
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"alpha": 90.86754608154297,
"beta": 89.97209930419922,
"gamma": 103.07655334472656
} | 2 | Sm10Pd21 | hard_negative | false | null | 0 | 0.000446 | -0.875006 | true | [
"metallic"
] | null |
mp-655986 | [
"N",
"Sr"
] | [
38,
38,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
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0.7513285279273987,
0.24288049340248108
],
[
0.8747580051422119,
0.2486715018749237,
0.7571194767951965
],
[
0.16924799978733063,
0.38607650995254517,
0.49910449981689453
],
[
0.2847920060157776,
0.11810249835252762,
0.00551349995657... | {
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"c": 6.796061038970947,
"alpha": 77.67986297607422,
"beta": 117.06436157226562,
"gamma": 117.96697235107422
} | 2 | SrN6 | general_inorganic | false | null | 3.3471 | 0.182632 | -0.084472 | false | null | null |
mp-656850 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.6638090014457703,
0.6834040284156799,
0.3279150128364563
],
[
0.6674569845199585,
0.6585659980773926,
0.6633579730987549
],
[
0.3325429856777191,
0.3414340019226074,
0.33664199709892273
],
[
0.33619099855422974,
0.31659600138664246,
0.6720849871635437
... | {
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"c": 10.888749122619629,
"alpha": 86.90159606933594,
"beta": 88.1972427368164,
"gamma": 61.051544189453125
} | 2 | Ti2O7 | general_inorganic | false | null | 1.154 | 0.498947 | -1.839757 | false | [
"oxide"
] | null |
mp-656884 | [
"O",
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] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 2 | [
[
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0.8936460018157959,
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],
[
0.20217399299144745,
0.40285900235176086,
0.392318993806839
],
[
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0.6959890127182007,
0.19294999539852142
],
[
0.6138610243797302,
0.2066349983215332,
0.19962799549102783... | {
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"c": 6.646265506744385,
"alpha": 102.84562683105469,
"beta": 97.89859008789062,
"gamma": 106.8951644897461
} | 2 | Ni9O10 | hard_negative | false | null | 0 | 0.046652 | -1.108309 | true | [
"oxide",
"metallic"
] | null |
mp-673643 | [
"O",
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] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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58,
8,
8,
8,
8,
8,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 49 | 2 | [
[
0.5818617343902588,
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],
[
0.23406699299812317,
0.5115353465080261,
0.07504718005657196
],
[
0.8839147686958313,
0.24198399484157562,
0.20073741674423218
],
[
0.5505644083023071,
0.9544809460639954,
0.3296896517276764
... | {
"a": 8.703245162963867,
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"c": 10.307292938232422,
"alpha": 95.05553436279297,
"beta": 104.74047088623047,
"gamma": 107.36951446533203
} | 2 | Ce17O32 | hard_negative | false | null | 0 | 0.009485 | -3.934802 | true | [
"oxide",
"metallic"
] | null |
mp-673655 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0.04930499941110611,
0.4513610005378723,
0.14938999712467194
],
[
0.049428001046180725,
0.949508011341095,
0.14943599700927734
],
[
0.9505720138549805,
0.050491999834775925,
0.8505640029907227
],
[
0.1504420042037964,
0.35026100277900696,
0.4506919980049... | {
"a": 7.020977020263672,
"b": 8.11368179321289,
"c": 9.087260246276855,
"alpha": 77.12237548828125,
"beta": 75.02482604980469,
"gamma": 73.28800964355469
} | 2 | Cu9Se5 | hard_negative | false | null | 0 | 0.080553 | -0.088991 | true | [
"metallic"
] | null |
mp-673657 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 38 | 2 | [
[
0.16652996838092804,
0.6690424084663391,
0.49472472071647644
],
[
0.17977574467658997,
0.7234686613082886,
0.7653605341911316
],
[
0.24819529056549072,
0.001542579964734614,
0.9975341558456421
],
[
0.5,
0,
0.5
],
[
0.578499436378479,
0.334272... | {
"a": 6.850024223327637,
"b": 9.04162311553955,
"c": 11.763127326965332,
"alpha": 99.51614379882812,
"beta": 89.85108947753906,
"gamma": 100.96397399902344
} | 2 | Ti7S12 | hard_negative | false | null | 0 | 0 | -1.672311 | true | [
"sulfide",
"metallic"
] | null |
mp-673667 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42 | 2 | [
[
0.968163013458252,
0.2617639899253845,
0.7555959820747375
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5308780074119568,
0.4969860017299652,
0.6673380136489868
],
[
0.5268419981002808,
0.9891229867935181,
0.6687780022621155
],
[
0.0... | {
"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,
... | 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
... | {
"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
]... | {
"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
... | {
"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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