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-1194773 | [
"Si",
"S"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36 | 2 | [
[
0.6347360014915466,
0.13028399646282196,
0.9993129968643188
],
[
0.36526399850845337,
0.6302840113639832,
0.5006870031356812
],
[
0.36526399850845337,
0.8697159886360168,
0.000686999992467463
],
[
0.6347360014915466,
0.36971598863601685,
0.49931299686431... | {
"a": 7.4452619552612305,
"b": 7.628446102142334,
"c": 15.098495483398438,
"alpha": 90,
"beta": 101.88390350341797,
"gamma": 90
} | 14 | SiS2 | general_inorganic | false | null | 2.8837 | 0.044429 | -0.705371 | false | [
"sulfide"
] | null |
mp-1195 | [
"P",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 34 | 2 | [
[
0.17833048105239868,
0.6501381993293762,
0.3848060667514801
],
[
0.8216695189476013,
0.15013821423053741,
0.1151939406991005
],
[
0.8216695189476013,
0.3498618006706238,
0.6151939630508423
],
[
0.17833048105239868,
0.8498618006706238,
0.8848060369491577
... | {
"a": 6.567813396453857,
"b": 13.147944450378418,
"c": 12.129731178283691,
"alpha": 90,
"beta": 122.02606201171875,
"gamma": 90
} | 14 | Ba3P14 | general_inorganic | false | null | 1.8931 | 0 | -0.50608 | false | null | null |
mp-1195383 | [
"O",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
... | 120 | 2 | [
[
0.6580229997634888,
0.7534019947052002,
0.5301139950752258
],
[
0.34197700023651123,
0.2534019947052002,
0.9698860049247742
],
[
0.34197700023651123,
0.2465980052947998,
0.46988600492477417
],
[
0.6580229997634888,
0.7465980052947998,
0.03011400066316127... | {
"a": 11.215627670288086,
"b": 14.050799369812012,
"c": 13.911020278930664,
"alpha": 90,
"beta": 97.85855865478516,
"gamma": 90
} | 14 | As2O3 | general_inorganic | false | null | 3.3787 | 0.007795 | -1.618554 | false | [
"oxide"
] | null |
mp-1195560 | [
"C",
"F"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9... | 64 | 2 | [
[
0.7609000205993652,
0.8181170225143433,
0.22977299988269806
],
[
0.7609000205993652,
0.6818829774856567,
0.7297729849815369
],
[
0.23909999430179596,
0.18188300728797913,
0.7702270150184631
],
[
0.23909999430179596,
0.3181169927120209,
0.2702269852161407... | {
"a": 9.769898414611816,
"b": 7.312221050262451,
"c": 12.108792304992676,
"alpha": 90,
"beta": 114.04517364501953,
"gamma": 90
} | 14 | C3F5 | general_inorganic | false | null | 4.573 | 0.233113 | -1.254516 | false | [
"halide"
] | null |
mp-1195922 | [
"P",
"Eu"
] | [
63,
63,
63,
63,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
0.7531055808067322,
0.10732129961252213,
0.21618783473968506
],
[
0.7531055808067322,
0.39267870783805847,
0.7161878347396851
],
[
0.24689438939094543,
0.8926786780357361,
0.7838121652603149
],
[
0.24689438939094543,
0.6073213219642639,
0.283812165260314... | {
"a": 10.635692596435547,
"b": 5.704548358917236,
"c": 13.310572624206543,
"alpha": 90,
"beta": 123.90989685058594,
"gamma": 90
} | 14 | EuP7 | general_inorganic | false | null | 0.376 | 0 | -0.417257 | false | null | null |
mp-1196387 | [
"I",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
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,
... | 88 | 2 | [
[
0.36651700735092163,
0.22368399798870087,
0.09573300182819366
],
[
0.6334829926490784,
0.7236840128898621,
0.40426701307296753
],
[
0.6334829926490784,
0.7763159871101379,
0.9042670130729675
],
[
0.36651700735092163,
0.27631598711013794,
0.59573298692703... | {
"a": 15.888360977172852,
"b": 14.462603569030762,
"c": 16.70726776123047,
"alpha": 90,
"beta": 104.56185913085938,
"gamma": 90
} | 14 | W3I8 | general_inorganic | false | null | 1.064 | 0.052964 | -0.393112 | false | [
"halide"
] | null |
mp-1196514 | [
"S",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 2 | [
[
0.21741609275341034,
0.6381809711456299,
0.01946371980011463
],
[
0.21741609275341034,
0.8618190288543701,
0.5194637179374695
],
[
0.7825838923454285,
0.3618190288543701,
0.9805362820625305
],
[
0.7825838923454285,
0.1381809562444687,
0.4805362820625305
... | {
"a": 6.497837543487549,
"b": 11.949698448181152,
"c": 12.128886222839355,
"alpha": 90,
"beta": 106.48274230957031,
"gamma": 90
} | 14 | KS3 | general_inorganic | false | null | 1.8889 | 0 | -0.618412 | false | [
"sulfide"
] | null |
mp-1196867 | [
"N",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.5848910212516785,
0.6612480282783508,
0.06809499859809875
],
[
0.4151090085506439,
0.16124799847602844,
0.43190500140190125
],
[
0.4151090085506439,
0.33875200152397156,
0.9319049715995789
],
[
0.5848910212516785,
0.8387519717216492,
0.5680950284004211... | {
"a": 7.400594234466553,
"b": 10.23464298248291,
"c": 8.710957527160645,
"alpha": 90,
"beta": 114.464599609375,
"gamma": 90
} | 14 | LaN3 | general_inorganic | false | null | 0.4773 | 0.110657 | -0.677038 | false | null | null |
mp-1197128 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
8,
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 | [
[
0.28858330845832825,
0.0983956828713417,
0.9283578991889954
],
[
0.7114167213439941,
0.5983957052230835,
0.5716421008110046
],
[
0.7114167213439941,
0.9016042947769165,
0.07164207845926285
],
[
0.28858330845832825,
0.4016043245792389,
0.42835792899131775... | {
"a": 9.208282470703125,
"b": 7.295804023742676,
"c": 10.072646141052246,
"alpha": 90,
"beta": 102.5383529663086,
"gamma": 90
} | 14 | Bi2O3 | general_inorganic | false | null | 2.4549 | 0.015649 | -1.626079 | false | [
"oxide"
] | null |
mp-1197907 | [
"Br",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 56 | 2 | [
[
0.8404350280761719,
0.754826009273529,
0.38777801394462585
],
[
0.1595650017261505,
0.25482600927352905,
0.11222200095653534
],
[
0.1595650017261505,
0.24517400562763214,
0.6122220158576965
],
[
0.8404350280761719,
0.745173990726471,
0.8877779841423035
... | {
"a": 9.53849983215332,
"b": 11.238357543945312,
"c": 18.543785095214844,
"alpha": 90,
"beta": 103.9290542602539,
"gamma": 90
} | 14 | W2Br5 | general_inorganic | false | null | 0.8696 | 0.016084 | -0.854211 | false | [
"halide"
] | null |
mp-1197923 | [
"C",
"O"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 126 | 2 | [
[
0.9420030117034912,
0.8445850014686584,
0.5275400280952454
],
[
0.9420030117034912,
0.6554149985313416,
0.027540000155568123
],
[
0.057996999472379684,
0.15541499853134155,
0.472460001707077
],
[
0.057996999472379684,
0.34458500146865845,
0.9724599719047... | {
"a": 9.924281120300293,
"b": 9.93822193145752,
"c": 17.843896865844727,
"alpha": 90,
"beta": 123.45551300048828,
"gamma": 90
} | 14 | C61O2 | general_inorganic | false | null | 1.2642 | 0.369118 | 0.284893 | false | [
"oxide"
] | null |
mp-1198133 | [
"Si",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.5082837343215942,
0.3204239308834076,
0.3986496925354004
],
[
0.9917162656784058,
0.82042396068573,
0.6013503074645996
],
[
0.49171629548072815,
0.67957603931427,
0.6013503074645996
],
[
0.008283710107207298,
0.1795760542154312,
0.3986496925354004
],... | {
"a": 7.529956817626953,
"b": 7.677335739135742,
"c": 14.669673919677734,
"alpha": 90,
"beta": 94.27286529541016,
"gamma": 90
} | 14 | Y5Si4 | hard_negative | false | null | 0 | 0.010283 | -0.837268 | true | [
"metallic"
] | null |
mp-1199270 | [
"Sb",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 40 | 2 | [
[
0.0005760000203736126,
0.2209099978208542,
0.25377601385116577
],
[
0.9994239807128906,
0.7209100127220154,
0.24622400104999542
],
[
0.9994239807128906,
0.7790899872779846,
0.7462239861488342
],
[
0.0005760000203736126,
0.2790899872779846,
0.753776013851... | {
"a": 6.613513946533203,
"b": 12.636612892150879,
"c": 14.849967956542969,
"alpha": 90,
"beta": 90.01213836669922,
"gamma": 90
} | 14 | Eu2Sb3 | hard_negative | false | null | 0 | 0 | -0.938136 | true | [
"metallic"
] | null |
mp-1199938 | [
"P",
"S"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
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
] | 36 | 2 | [
[
0.9853345155715942,
0.18660691380500793,
0.3999875485897064
],
[
0.014665470458567142,
0.6866068840026855,
0.10001245886087418
],
[
0.014665470458567142,
0.8133931159973145,
0.600012481212616
],
[
0.9853345155715942,
0.31339308619499207,
0.89998751878738... | {
"a": 6.624617099761963,
"b": 11.189948081970215,
"c": 12.88276481628418,
"alpha": 90,
"beta": 94.06854248046875,
"gamma": 90
} | 14 | P2S7 | general_inorganic | false | null | 2.1425 | 0 | -0.174099 | false | [
"sulfide"
] | null |
mp-1200183 | [
"B",
"S"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36 | 2 | [
[
0.7635700106620789,
0.02143700048327446,
0.09183499962091446
],
[
0.23643000423908234,
0.5214369893074036,
0.40816500782966614
],
[
0.23643000423908234,
0.9785630106925964,
0.9081649780273438
],
[
0.7635700106620789,
0.47856301069259644,
0.59183502197265... | {
"a": 13.943168640136719,
"b": 4.231718063354492,
"c": 17.55307388305664,
"alpha": 90,
"beta": 114.80883026123047,
"gamma": 90
} | 14 | BS2 | hard_negative | false | null | 0 | 0.424037 | -0.304933 | true | [
"sulfide",
"metallic"
] | null |
mp-12003 | [
"Al",
"Ir"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
77,
77,
77,
77
] | 22 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.7133617401123047,
0.6037071347236633,
0.03887537121772766
],
[
0.2866382598876953,
0.10370712727308273,
0.46112462878227234
],
[
0.903010904788971,
0.5200046896934509,
0.7722386121749878
],
[
0.... | {
"a": 6.350642681121826,
"b": 6.433133125305176,
"c": 8.696090698242188,
"alpha": 90,
"beta": 95.14059448242188,
"gamma": 90
} | 14 | Al9Ir2 | hard_negative | false | null | 0 | 0 | -0.565897 | true | [
"metallic"
] | null |
mp-1200550 | [
"N",
"P"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 44 | 2 | [
[
0.23376399278640747,
0.2986150085926056,
0.047887999564409256
],
[
0.7662360072135925,
0.7986149787902832,
0.45211198925971985
],
[
0.7662360072135925,
0.7013850212097168,
0.9521120190620422
],
[
0.23376399278640747,
0.2013850063085556,
0.547887980937957... | {
"a": 7.224107265472412,
"b": 4.943418979644775,
"c": 15.241843223571777,
"alpha": 90,
"beta": 91.85679626464844,
"gamma": 90
} | 14 | P4N7 | hard_negative | false | null | 0 | 0.122462 | -0.352566 | true | [
"metallic"
] | null |
mp-1200885 | [
"C",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 44 | 2 | [
[
0.30150747299194336,
0.5150748491287231,
0.6076700091362
],
[
0.30150747299194336,
0.9849251508712769,
0.10767001658678055
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[
0.6984925270080566,
0.48492518067359924,
0.39232999086380005
],
[
0.6984925270080566,
0.015074820257723331,
0.8923299908638
... | {
"a": 3.7055230140686035,
"b": 12.60303020477295,
"c": 13.775869369506836,
"alpha": 90,
"beta": 98.76410675048828,
"gamma": 90
} | 14 | Y4C7 | general_inorganic | false | null | 0.585 | 0 | -0.262736 | false | null | null |
mp-1201299 | [
"O",
"P"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
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
] | 44 | 2 | [
[
0.35478299856185913,
0.8634499907493591,
0.42565399408340454
],
[
0.6452170014381409,
0.36344999074935913,
0.07434599846601486
],
[
0.6452170014381409,
0.13654999434947968,
0.5743460059165955
],
[
0.35478299856185913,
0.6365500092506409,
0.92565399408340... | {
"a": 7.877656936645508,
"b": 13.578897476196289,
"c": 8.422372817993164,
"alpha": 90,
"beta": 110.86203002929688,
"gamma": 90
} | 14 | P2O9 | general_inorganic | false | null | 0.2226 | 0.543816 | -1.014668 | false | [
"oxide",
"phosphate"
] | null |
mp-1201560 | [
"P",
"Pb"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
82,
82,
82,
82
] | 32 | 2 | [
[
0.9135868549346924,
0.6216303110122681,
0.3610451817512512
],
[
0.08641312271356583,
0.12163034081459045,
0.13895480334758759
],
[
0.08641312271356583,
0.37836965918540955,
0.6389548182487488
],
[
0.9135868549346924,
0.8783696889877319,
0.861045181751251... | {
"a": 9.752985954284668,
"b": 6.879124164581299,
"c": 12.714266777038574,
"alpha": 90,
"beta": 122.67735290527344,
"gamma": 90
} | 14 | P7Pb | general_inorganic | false | null | 0.877 | 0 | -0.030557 | false | null | null |
mp-1201738 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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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,
... | 96 | 2 | [
[
0.2649950087070465,
0.7046809792518616,
0.2598710060119629
],
[
0.7649949789047241,
0.7953190207481384,
0.2598710060119629
],
[
0.7350050210952759,
0.29531899094581604,
0.7401289939880371
],
[
0.23500500619411469,
0.20468099415302277,
0.7401289939880371
... | {
"a": 7.22631311416626,
"b": 24.998058319091797,
"c": 7.252590656280518,
"alpha": 90,
"beta": 119.66737365722656,
"gamma": 90
} | 14 | SiO2 | general_inorganic | false | null | 5.5295 | 0.051553 | -3.221278 | false | [
"oxide",
"silicate"
] | null |
mp-1203337 | [
"C",
"S"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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6,
6,
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6,
6,
6,
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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,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 56 | 2 | [
[
0.9940959811210632,
0.42970800399780273,
0.9037520289421082
],
[
0.005903999786823988,
0.9297080039978027,
0.5962479710578918
],
[
0.005903999786823988,
0.5702919960021973,
0.09624800086021423
],
[
0.9940959811210632,
0.07029200345277786,
0.4037519991397... | {
"a": 8.791705131530762,
"b": 9.896648406982422,
"c": 14.124835014343262,
"alpha": 90,
"beta": 103.3934555053711,
"gamma": 90
} | 14 | C3S4 | general_inorganic | false | null | 1.4507 | 0.262707 | 0.262707 | false | [
"sulfide"
] | null |
mp-1203591 | [
"Tc",
"I"
] | [
43,
43,
43,
43,
43,
43,
43,
43,
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
] | 40 | 2 | [
[
0.6268010139465332,
0.09525900334119797,
0.8283370137214661
],
[
0.8731989860534668,
0.5952590107917786,
0.17166300117969513
],
[
0.3731989860534668,
0.9047409892082214,
0.17166300117969513
],
[
0.126800999045372,
0.40474098920822144,
0.8283370137214661
... | {
"a": 14.253499984741211,
"b": 7.004059791564941,
"c": 16.865089416503906,
"alpha": 90,
"beta": 90.3148422241211,
"gamma": 90
} | 14 | TcI4 | hard_negative | false | null | 0 | 0 | -0.295391 | true | [
"halide",
"metallic"
] | null |
mp-1204039 | [
"Sb",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.3552149534225464,
0.6188642978668213,
0.8676593899726868
],
[
0.1447850465774536,
0.11886429041624069,
0.13234062492847443
],
[
0.6447850465774536,
0.3811357021331787,
0.13234062492847443
],
[
0.8552149534225464,
0.8811357021331787,
0.8676593899726868
... | {
"a": 14.517633438110352,
"b": 7.434621810913086,
"c": 15.428668975830078,
"alpha": 90,
"beta": 113.36174011230469,
"gamma": 90
} | 14 | CsSb | general_inorganic | false | null | 0.5216 | 0.000387 | -0.594721 | false | null | null |
mp-1204051 | [
"O",
"Na"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
8,
8,
8,
8,
8,
8,
8,
8,
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
] | 44 | 2 | [
[
0.18120500445365906,
0.8836860060691833,
0.5993829965591431
],
[
0.8187950253486633,
0.38368600606918335,
0.9006170034408569
],
[
0.8187950253486633,
0.11631400138139725,
0.40061700344085693
],
[
0.18120500445365906,
0.6163139939308167,
0.099382996559143... | {
"a": 5.202804088592529,
"b": 11.25989818572998,
"c": 12.775797843933105,
"alpha": 90,
"beta": 108.19737243652344,
"gamma": 90
} | 14 | Na2O9 | hard_negative | false | null | 0 | 0.013285 | -0.481839 | true | [
"oxide",
"metallic"
] | null |
mp-1204579 | [
"N",
"O"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
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8,
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8,
8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 64 | 2 | [
[
0.020552147179841995,
0.24456125497817993,
0.5125109553337097
],
[
0.9794478416442871,
0.7445612549781799,
0.9874890446662903
],
[
0.9794478416442871,
0.7554387450218201,
0.48748907446861267
],
[
0.020552147179841995,
0.25543874502182007,
0.0125109329819... | {
"a": 6.1640238761901855,
"b": 8.994420051574707,
"c": 16.263015747070312,
"alpha": 90,
"beta": 90.08236694335938,
"gamma": 90
} | 14 | NO3 | general_inorganic | false | null | 1.4467 | 0 | -0.563584 | false | [
"oxide"
] | null |
mp-1205121 | [
"Cs",
"Bi"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.3634279668331146,
0.6280744075775146,
0.8764991164207458
],
[
0.13657203316688538,
0.12807439267635345,
0.12350089848041534
],
[
0.636572003364563,
0.37192559242248535,
0.12350089848041534
],
[
0.863427996635437,
0.8719255924224854,
0.8764991164207458
... | {
"a": 14.661354064941406,
"b": 7.765190601348877,
"c": 15.577004432678223,
"alpha": 90,
"beta": 113.30331420898438,
"gamma": 90
} | 14 | CsBi | general_inorganic | false | null | 0.2452 | 0 | -0.51076 | false | null | null |
mp-1205372 | [
"Cl",
"V"
] | [
23,
23,
23,
23,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.24877630174160004,
0.9244774580001831,
0.3640405535697937
],
[
0.7512236833572388,
0.4244774281978607,
0.1359594613313675
],
[
0.7512236833572388,
0.07552255690097809,
0.6359594464302063
],
[
0.24877630174160004,
0.5755225419998169,
0.8640405535697937
... | {
"a": 9.776389122009277,
"b": 6.50895357131958,
"c": 9.842668533325195,
"alpha": 90,
"beta": 102.22613525390625,
"gamma": 90
} | 14 | VCl4 | hard_negative | false | null | 0 | 0 | -1.29806 | true | [
"halide",
"metallic"
] | null |
mp-1207529 | [
"Zr",
"Pb"
] | [
40,
40,
40,
40,
82,
82,
82,
82
] | 8 | 2 | [
[
0.9780439734458923,
0.8723940253257751,
0.7292060256004333
],
[
0.021956000477075577,
0.12760600447654724,
0.27079400420188904
],
[
0.021956000477075577,
0.37239399552345276,
0.7707939743995667
],
[
0.9780439734458923,
0.6276059746742249,
0.2292059957981... | {
"a": 4.046411514282227,
"b": 8.769807815551758,
"c": 6.939591407775879,
"alpha": 90,
"beta": 121.22053527832031,
"gamma": 90
} | 14 | ZrPb | hard_negative | false | null | 0 | 0.100572 | -0.199635 | true | [
"metallic"
] | null |
mp-1207978 | [
"C",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | 2 | [
[
0.9435186386108398,
0.3388037383556366,
0.3389962613582611
],
[
0.05648138001561165,
0.661196231842041,
0.6610037684440613
],
[
0.05648138001561165,
0.838803768157959,
0.1610037386417389
],
[
0.9435186386108398,
0.1611962467432022,
0.8389962315559387
]... | {
"a": 3.626164674758911,
"b": 13.536191940307617,
"c": 6.328684329986572,
"alpha": 90,
"beta": 105.04174041748047,
"gamma": 90
} | 14 | Tm4C7 | general_inorganic | false | null | 0.3698 | 0 | -0.498577 | false | null | null |
mp-1208546 | [
"Al",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
13,
13,
13,
13,
13,
... | 86 | 2 | [
[
0.39612770080566406,
0.4015108346939087,
0.8157983422279358
],
[
0.6038722991943359,
0.5984891653060913,
0.1842016726732254
],
[
0.6038722991943359,
0.9015108346939087,
0.6842016577720642
],
[
0.39612770080566406,
0.0984891727566719,
0.3157983422279358
... | {
"a": 9.827094078063965,
"b": 9.83234691619873,
"c": 16.219465255737305,
"alpha": 90,
"beta": 116.37902069091797,
"gamma": 90
} | 14 | Ta24Al19 | hard_negative | false | null | 0 | 0.000836 | -0.315163 | true | [
"metallic"
] | null |
mp-1209849 | [
"P",
"Nd"
] | [
60,
60,
60,
60,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.5802907347679138,
0.18505558371543884,
0.8579932451248169
],
[
0.4197092354297638,
0.8149443864822388,
0.1420067548751831
],
[
0.4197092354297638,
0.6850556135177612,
0.6420067548751831
],
[
0.5802907347679138,
0.31494441628456116,
0.3579932451248169
... | {
"a": 4.0379109382629395,
"b": 6.586938381195068,
"c": 10.144762992858887,
"alpha": 90,
"beta": 105.37325286865234,
"gamma": 90
} | 14 | NdP2 | hard_negative | false | null | 0 | 0.019455 | -1.18992 | true | [
"metallic"
] | null |
mp-1212012 | [
"K",
"Tl"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
... | 68 | 2 | [
[
0.04835499823093414,
0.022269999608397484,
0.26664501428604126
],
[
0.951645016670227,
0.9777299761772156,
0.7333549857139587
],
[
0.951645016670227,
0.5222700238227844,
0.23335500061511993
],
[
0.04835499823093414,
0.47773000597953796,
0.766645014286041... | {
"a": 10.222987174987793,
"b": 22.95723533630371,
"c": 13.64435863494873,
"alpha": 90,
"beta": 93.17362213134766,
"gamma": 90
} | 14 | K10Tl7 | hard_negative | false | null | 0 | 0 | -0.087607 | true | [
"metallic"
] | null |
mp-1212833 | [
"C",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | 2 | [
[
0.9448871612548828,
0.3381398022174835,
0.33971071243286133
],
[
0.055112820118665695,
0.6618601679801941,
0.6602892875671387
],
[
0.055112820118665695,
0.8381398320198059,
0.16028927266597748
],
[
0.9448871612548828,
0.16186018288135529,
0.8397107124328... | {
"a": 3.6509251594543457,
"b": 13.577919960021973,
"c": 6.370093822479248,
"alpha": 90,
"beta": 104.88504028320312,
"gamma": 90
} | 14 | Er4C7 | general_inorganic | false | null | 0.3912 | 0 | -0.299415 | false | null | null |
mp-1213825 | [
"O",
"Cl"
] | [
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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0.0370899997651577,
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[
0.5921859741210938,
0.962909996509552,
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[
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[
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"alpha": 90,
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} | 14 | ClO5 | general_inorganic | false | null | 0.5363 | 0.390856 | 0.163916 | false | [
"oxide",
"halide"
] | null |
mp-1214152 | [
"C",
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6,
6,
16,
16,
16,
16,
16,
16,
16,
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16,
16,
16
] | 20 | 2 | [
[
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0.49538499116897583,
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[
0.06928999722003937,
0.5046150088310242,
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[
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0.9953849911689758,
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[
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0.004614999983459711,
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"c": 11.394400596618652,
"alpha": 90,
"beta": 107.9716567993164,
"gamma": 90
} | 14 | C2S3 | general_inorganic | false | null | 1.8808 | 0.27482 | 0.27482 | false | [
"sulfide"
] | null |
mp-1214172 | [
"C",
"F"
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6,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9... | 64 | 2 | [
[
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[
0.35902899503707886,
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[
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[
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"alpha": 90,
"beta": 111.74440002441406,
"gamma": 90
} | 14 | CF | general_inorganic | false | null | 3.2086 | 0.388064 | -0.80204 | false | [
"halide"
] | null |
mp-1214192 | [
"C",
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] | [
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6,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 40 | 2 | [
[
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[
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[
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[
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0.4220289885997772,
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... | {
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"c": 10.473190307617188,
"alpha": 90,
"beta": 108.4279556274414,
"gamma": 90
} | 14 | C2S3 | general_inorganic | false | null | 1.7265 | 0.243854 | 0.243854 | false | [
"sulfide"
] | null |
mp-1214217 | [
"C",
"Cl"
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6,
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17,
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17,
17,
17
] | 36 | 2 | [
[
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[
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[
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[
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0.6708880066871643,
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... | {
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"alpha": 90,
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"gamma": 90
} | 14 | CCl2 | general_inorganic | false | null | 3.9193 | 0.152723 | 0.014631 | false | [
"halide"
] | null |
mp-1214237 | [
"C",
"I"
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
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[
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0.4563319981098175
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[
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0.5239530205726624,
0.543667972087860... | {
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"alpha": 90,
"beta": 109.01112365722656,
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} | 14 | CI2 | general_inorganic | false | null | 2.575 | 0.290199 | 0.290199 | false | [
"halide"
] | null |
mp-1214283 | [
"C",
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17... | 72 | 2 | [
[
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[
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[
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[
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0.3881309926509857,
0.15421900153160095
... | {
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"c": 19.864429473876953,
"alpha": 90,
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"gamma": 90
} | 14 | C5Cl4 | general_inorganic | false | null | 2.2709 | 0.120833 | 0.028772 | false | [
"halide"
] | null |
mp-1214294 | [
"C",
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17,
17,
17,
17,
17,
17,
17,
17,
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17,
17,
17,
17... | 60 | 2 | [
[
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[
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[
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[
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"alpha": 90,
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} | 14 | C7Cl8 | general_inorganic | false | null | 3.0458 | 0.119352 | 0.008879 | false | [
"halide"
] | null |
mp-1214421 | [
"C",
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6... | 104 | 2 | [
[
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[
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[
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],
[
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0.43161100149154663,
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... | {
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"alpha": 90,
"beta": 114.66366577148438,
"gamma": 90
} | 14 | C8Cl5 | general_inorganic | false | null | 2.0397 | 0.1309 | 0.051232 | false | [
"halide"
] | null |
mp-1214789 | [
"B",
"Se"
] | [
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5,
5,
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5,
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5,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
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],
[
0.3223697543144226,
0.36662039160728455,
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],
[
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[
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... | {
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"c": 8.415666580200195,
"alpha": 90,
"beta": 117.83349609375,
"gamma": 90
} | 14 | BSe2 | general_inorganic | false | null | 1.7712 | 0 | -0.194957 | false | null | null |
mp-1224693 | [
"K",
"U"
] | [
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19,
19,
19,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92
] | 16 | 2 | [
[
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0.47561100125312805,
0.7127060294151306
],
[
0.0680679976940155,
0.9756109714508057,
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[
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],
[
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0.024389000609517097,
0.21270599961280823... | {
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"c": 9.604957580566406,
"alpha": 90,
"beta": 120.3486557006836,
"gamma": 90
} | 14 | KU3 | hard_negative | false | null | 0 | 0.87797 | 0.87797 | true | [
"metallic"
] | null |
mp-1229 | [
"F",
"Cu"
] | [
29,
29,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
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0,
0
],
[
0.2375720590353012,
0.7992122173309326,
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],
[
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0.2931126356124878
],
[
0.2375720590353012,
0.7007877826690674,
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],
[
0.762... | {
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"alpha": 90,
"beta": 120.46714782714844,
"gamma": 90
} | 14 | CuF2 | hard_negative | false | null | 0 | 0 | -1.81503 | true | [
"halide",
"metallic"
] | null |
mp-1232155 | [
"S",
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] | [
63,
63,
63,
63,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
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0.26105350255966187,
0.29381662607192993
],
[
0.37056344747543335,
0.7610535025596619,
0.7061833739280701
],
[
0.8705634474754333,
0.7389464974403381,
0.7061833739280701
],
[
0.6294365525245667,
0.23894649744033813,
0.293816626071929... | {
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"c": 8.388310432434082,
"alpha": 90,
"beta": 90.59884643554688,
"gamma": 90
} | 14 | EuS2 | hard_negative | false | null | 0 | 0.041497 | -1.623697 | true | [
"sulfide",
"metallic"
] | null |
mp-1232221 | [
"Se",
"Pm"
] | [
61,
61,
61,
61,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.6265421509742737,
0.27902984619140625,
0.27465492486953735
],
[
0.37345781922340393,
0.7209701538085938,
0.7253450751304626
],
[
0.12654218077659607,
0.22097015380859375,
0.27465492486953735
],
[
0.8734578490257263,
0.7790298461914062,
0.72534507513046... | {
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"c": 8.463261604309082,
"alpha": 90,
"beta": 90.19613647460938,
"gamma": 90
} | 14 | PmSe2 | hard_negative | false | null | 0 | 0 | -1.883217 | true | [
"metallic"
] | null |
mp-1232276 | [
"S",
"Pm"
] | [
61,
61,
61,
61,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.6293388605117798,
0.2892516851425171,
0.2757091224193573
],
[
0.8706611394882202,
0.7892516851425171,
0.7242908477783203
],
[
0.3706611096858978,
0.7107483148574829,
0.7242908477783203
],
[
0.12933889031410217,
0.21074829995632172,
0.2757091224193573
... | {
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"b": 4.016850471496582,
"c": 8.068696022033691,
"alpha": 90,
"beta": 90.10899353027344,
"gamma": 90
} | 14 | PmS2 | general_inorganic | false | null | 0.4328 | 0 | -2.021422 | false | [
"sulfide"
] | null |
mp-1232280 | [
"S",
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] | [
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
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0.28898781538009644,
0.27565401792526245
],
[
0.37071090936660767,
0.7889878153800964,
0.7243459820747375
],
[
0.8707109093666077,
0.7110121846199036,
0.7243459820747375
],
[
0.6292890906333923,
0.21101218461990356,
0.275654017925262... | {
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"b": 3.994685173034668,
"c": 8.036463737487793,
"alpha": 90,
"beta": 90.10853576660156,
"gamma": 90
} | 14 | SmS2 | general_inorganic | false | null | 0.5285 | 0 | -2.071065 | false | [
"sulfide"
] | null |
mp-1247 | [
"Sb",
"Ir"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
77,
77,
77,
77
] | 12 | 2 | [
[
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0.1340225636959076,
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],
[
0.8508781790733337,
0.6340225338935852,
0.6220425963401794
],
[
0.8508781790733337,
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0.12204261124134064
],
[
0.14912182092666626,
0.3659774363040924,
0.37795740365982056... | {
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"b": 6.592162609100342,
"c": 6.747318744659424,
"alpha": 90,
"beta": 114.7758560180664,
"gamma": 90
} | 14 | Sb2Ir | general_inorganic | false | null | 0.5099 | 0 | -0.452823 | false | null | null |
mp-1250007 | [
"Si",
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] | [
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14,
14,
14,
14,
14,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
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],
[
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],
[
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],
[
0.37923911213874817,
0.5645422339439392,
0.881342053413391... | {
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"c": 6.502780437469482,
"alpha": 90,
"beta": 101.40616607666016,
"gamma": 90
} | 14 | SiSe2 | general_inorganic | false | null | 2.4771 | 0 | -0.518574 | false | null | null |
mp-1268079 | [
"O",
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] | [
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14,
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14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 192 | 2 | [
[
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],
[
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],
[
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],
[
0.38647720217704773,
0.8343703746795654,
0.7956257462501526... | {
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"b": 22.011220932006836,
"c": 17.045005798339844,
"alpha": 90,
"beta": 127.02503204345703,
"gamma": 90
} | 14 | SiO2 | general_inorganic | false | null | 5.6869 | 0.020524 | -3.252308 | false | [
"oxide",
"silicate"
] | null |
mp-1339908 | [
"F",
"Ta"
] | [
73,
73,
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.1183290034532547,
0.24865199625492096,
0.40178099274635315
],
[
0.8816710114479065,
0.7486519813537598,
0.09821899980306625
],
[
0.8816710114479065,
0.7513480186462402,
0.5982189774513245
],
[
0.1183290034532547,
0.25134798884391785,
0.9017810225486755... | {
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"b": 10.086570739746094,
"c": 7.943660736083984,
"alpha": 90,
"beta": 110.93334197998047,
"gamma": 90
} | 14 | TaF5 | general_inorganic | false | null | 5.1237 | 0.075438 | -3.329028 | false | [
"halide"
] | null |
mp-1341935 | [
"F",
"Sb"
] | [
51,
51,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.8779357075691223,
0.7517582774162292,
0.597674548625946
],
[
0.12206427752971649,
0.25175827741622925,
0.902325451374054
],
[
0.12206427752971649,
0.24824170768260956,
0.40232545137405396
],
[
0.8779357075691223,
0.7482417225837708,
0.09767454862594604... | {
"a": 5.0789618492126465,
"b": 9.926609992980957,
"c": 7.754931926727295,
"alpha": 90,
"beta": 112.82579803466797,
"gamma": 90
} | 14 | SbF5 | general_inorganic | false | null | 3.6765 | 0 | -2.573333 | false | [
"halide"
] | null |
mp-1350597 | [
"Be",
"F"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
9,
9,
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9,
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9,
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9,
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9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 48 | 2 | [
[
0.9066519737243652,
0.14235399663448334,
0.6072070002555847
],
[
0.08766099810600281,
0.08434499800205231,
0.3454509973526001
],
[
0.2586809992790222,
0.14271900057792664,
0.06489399820566177
],
[
0.6467519998550415,
0.14753800630569458,
0.98398500680923... | {
"a": 6.9301838874816895,
"b": 12.621604919433594,
"c": 7.26715612411499,
"alpha": 90,
"beta": 119.42133331298828,
"gamma": 90
} | 14 | BeF2 | general_inorganic | false | null | 6.7317 | 0.114769 | -3.436306 | false | [
"halide"
] | null |
mp-13567 | [
"S",
"Ce"
] | [
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.8715094923973083,
0.2875600755214691,
0.22295242547988892
],
[
0.6284905076026917,
0.7875601053237915,
0.7770475745201111
],
[
0.12849047780036926,
0.7124398946762085,
0.7770475745201111
],
[
0.37150952219963074,
0.2124399095773697,
0.22295242547988892... | {
"a": 8.117005348205566,
"b": 4.081153869628906,
"c": 8.150764465332031,
"alpha": 90,
"beta": 90.14414978027344,
"gamma": 90
} | 14 | CeS2 | hard_negative | false | null | 0 | 0.000928 | -2.048514 | true | [
"sulfide",
"metallic"
] | null |
mp-13568 | [
"S",
"Nd"
] | [
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.3705056607723236,
0.28947076201438904,
0.7241303324699402
],
[
0.1294943243265152,
0.7894707322120667,
0.2758696377277374
],
[
0.629494309425354,
0.7105292677879333,
0.2758696377277374
],
[
0.870505690574646,
0.21052925288677216,
0.7241303324699402
]... | {
"a": 8.070844650268555,
"b": 4.0528178215026855,
"c": 8.127056121826172,
"alpha": 90,
"beta": 90.05066680908203,
"gamma": 90
} | 14 | NdS2 | general_inorganic | false | null | 0.3379 | 0 | -2.015936 | false | [
"sulfide"
] | null |
mp-1359089 | [
"S",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.5387809872627258,
0.09787800163030624,
0.6184870004653931
],
[
0.9612190127372742,
0.5978779792785645,
0.38151299953460693
],
[
0.46121901273727417,
0.9021220207214355,
0.38151299953460693
],
[
0.038780998438596725,
0.40212199091911316,
0.6184870004653... | {
"a": 8.96168041229248,
"b": 7.822433948516846,
"c": 13.72018051147461,
"alpha": 90,
"beta": 102.8528823852539,
"gamma": 90
} | 14 | Sb2S5 | hard_negative | false | null | 0 | 0.080122 | -0.125052 | true | [
"sulfide",
"metallic"
] | null |
mp-1367785 | [
"F",
"W"
] | [
74,
74,
74,
74,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.12287227064371109,
0.2472417950630188,
0.40084975957870483
],
[
0.8771277070045471,
0.7472417950630188,
0.09915024787187576
],
[
0.8771277070045471,
0.7527582049369812,
0.5991502404212952
],
[
0.12287227064371109,
0.2527582049369812,
0.9008497595787048... | {
"a": 5.089198112487793,
"b": 9.765320777893066,
"c": 7.810340881347656,
"alpha": 90,
"beta": 113.38294982910156,
"gamma": 90
} | 14 | WF5 | general_inorganic | false | null | 2.9429 | 0.015529 | -2.717415 | false | [
"halide"
] | null |
mp-1369219 | [
"F",
"Bi"
] | [
83,
83,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.11803358048200607,
0.24611198902130127,
0.3948299288749695
],
[
0.8819664120674133,
0.7461119890213013,
0.10517006367444992
],
[
0.8819664120674133,
0.7538880109786987,
0.6051700711250305
],
[
0.11803358048200607,
0.25388801097869873,
0.894829928874969... | {
"a": 5.096629619598389,
"b": 10.087130546569824,
"c": 8.24303913116455,
"alpha": 90,
"beta": 113.28742218017578,
"gamma": 90
} | 14 | BiF5 | general_inorganic | false | null | 1.8671 | 0.014832 | -1.856484 | false | [
"halide"
] | null |
mp-1374127 | [
"F",
"Cr"
] | [
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.8816059827804565,
0.24832800030708313,
0.5966050028800964
],
[
0.11839400231838226,
0.7483279705047607,
0.9033949971199036
],
[
0.11839400231838226,
0.7516720294952393,
0.40339499711990356
],
[
0.8816059827804565,
0.25167199969291687,
0.096605002880096... | {
"a": 5.348484039306641,
"b": 9.770393371582031,
"c": 7.392716407775879,
"alpha": 90,
"beta": 110.11811065673828,
"gamma": 90
} | 14 | CrF5 | general_inorganic | false | null | 1.1668 | 0.046038 | -2.263765 | false | [
"halide"
] | null |
mp-1379489 | [
"F",
"Mo"
] | [
42,
42,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.11164446920156479,
0.2477855086326599,
0.3998188376426697
],
[
0.888355553150177,
0.7477855086326599,
0.10018116235733032
],
[
0.888355553150177,
0.7522144913673401,
0.6001811623573303
],
[
0.11164446920156479,
0.2522144913673401,
0.8998188376426697
... | {
"a": 5.048133373260498,
"b": 9.713722229003906,
"c": 7.7915825843811035,
"alpha": 90,
"beta": 112.73806762695312,
"gamma": 90
} | 14 | MoF5 | general_inorganic | false | null | 1.926 | 0.058052 | -2.573109 | false | [
"halide"
] | null |
mp-1392 | [
"P",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0.2753611207008362,
0.5948000550270081,
0.607878565788269
],
[
0.22463887929916382,
0.09480006992816925,
0.39212146401405334
],
[
0.7246388792991638,
0.40519991517066956,
0.39212146401405334
],
[
0.7753611207008362,
0.9051999449729919,
0.607878565788269
... | {
"a": 7.527217864990234,
"b": 7.256153583526611,
"c": 8.807579040527344,
"alpha": 90,
"beta": 102.36090087890625,
"gamma": 90
} | 14 | ZnP2 | general_inorganic | false | null | 0.748 | 0.001149 | -0.314276 | false | null | null |
mp-13961 | [
"As",
"Nd"
] | [
60,
60,
60,
60,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.08829233050346375,
0.810806393623352,
0.35886460542678833
],
[
0.9117076992988586,
0.31080639362335205,
0.14113537967205048
],
[
0.9117076992988586,
0.18919360637664795,
0.6411353945732117
],
[
0.08829233050346375,
0.689193606376648,
0.8588646054267883... | {
"a": 4.149952411651611,
"b": 6.896407127380371,
"c": 10.555973052978516,
"alpha": 90,
"beta": 106.49224853515625,
"gamma": 90
} | 14 | NdAs2 | hard_negative | false | null | 0.0394 | 0.020311 | -1.167139 | false | null | null |
mp-14285 | [
"P",
"Co"
] | [
27,
27,
27,
27,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.7282085418701172,
0.5018779039382935,
0.21218812465667725
],
[
0.2717914879322052,
0.0018779300153255463,
0.28781187534332275
],
[
0.2717914879322052,
0.49812206625938416,
0.7878118753433228
],
[
0.7282085418701172,
0.9981220960617065,
0.71218812465667... | {
"a": 5.514386177062988,
"b": 5.519604206085205,
"c": 5.582605838775635,
"alpha": 90,
"beta": 114.32627868652344,
"gamma": 90
} | 14 | CoP2 | general_inorganic | false | null | 0.4378 | 0 | -0.506289 | false | null | null |
mp-1443 | [
"F",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22 | 2 | [
[
0.6879341006278992,
0.049530211836099625,
0.6675432324409485
],
[
0.31206589937210083,
0.5495302081108093,
0.8324567675590515
],
[
0.31206589937210083,
0.9504697918891907,
0.3324567675590515
],
[
0.6879341006278992,
0.4504697918891907,
0.1675432473421096... | {
"a": 5.147897720336914,
"b": 5.314029693603516,
"c": 13.43935775756836,
"alpha": 90,
"beta": 112.37085723876953,
"gamma": 90
} | 14 | Sn3F8 | general_inorganic | false | null | 3.1684 | 0 | -2.537929 | false | [
"halide"
] | null |
mp-15177 | [
"C",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | 2 | [
[
0.36587435007095337,
0.9448830485343933,
0.7397952675819397
],
[
0.6341256499290466,
0.4448830485343933,
0.7602047324180603
],
[
0.6341256499290466,
0.055116940289735794,
0.2602047026157379
],
[
0.36587435007095337,
0.5551169514656067,
0.2397952973842620... | {
"a": 3.6768009662628174,
"b": 13.62709903717041,
"c": 6.411322593688965,
"alpha": 90,
"beta": 104.73452758789062,
"gamma": 90
} | 14 | Ho4C7 | hard_negative | false | null | 0 | 0.004326 | -0.281795 | true | [
"metallic"
] | null |
mp-15178 | [
"C",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | 2 | [
[
0.3659783899784088,
0.9456049203872681,
0.740636944770813
],
[
0.6340215802192688,
0.44560495018959045,
0.759363055229187
],
[
0.6340215802192688,
0.054395049810409546,
0.259363055229187
],
[
0.3659783899784088,
0.5543950796127319,
0.240636944770813
],... | {
"a": 3.5834429264068604,
"b": 13.457680702209473,
"c": 6.257424831390381,
"alpha": 90,
"beta": 105.32951354980469,
"gamma": 90
} | 14 | Lu4C7 | hard_negative | false | null | 0 | 0 | -0.322772 | true | [
"metallic"
] | null |
mp-1524394 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.22891859710216522,
0.5071614980697632,
0.5146949887275696
],
[
0.7710813879966736,
0.007161490153521299,
0.9853050112724304
],
[
0.7710813879966736,
0.4928385019302368,
0.4853050112724304
],
[
0.22891859710216522,
0.9928385019302368,
0.0146949999034404... | {
"a": 5.566814422607422,
"b": 4.917923927307129,
"c": 5.692983627319336,
"alpha": 90,
"beta": 120.58196258544922,
"gamma": 90
} | 14 | WO2 | hard_negative | false | null | 0 | 0 | -2.067518 | true | [
"oxide",
"metallic"
] | null |
mp-1544359 | [
"Pd",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0.12039037048816681,
0.6394892930984497,
0.41868287324905396
],
[
0.8796096444129944,
0.1394892781972885,
0.08131711930036545
],
[
0.6510931849479675,
0.6426587700843811,
0.8537277579307556
],
[
0.34890681505203247,
0.1426587849855423,
0.6462722420692444... | {
"a": 5.633381366729736,
"b": 10.809457778930664,
"c": 5.718191623687744,
"alpha": 90,
"beta": 99.66502380371094,
"gamma": 90
} | 14 | BiPd | hard_negative | false | null | 0 | 0.040218 | -0.259241 | true | [
"metallic"
] | null |
mp-1545216 | [
"O",
"Na"
] | [
11,
11,
11,
11,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5695496797561646,
0.07605398446321487,
0.9353036880493164
],
[
0.9246418476104736,
0.9373254179954529,
0.41713881492614746
],
[
0.07535813003778458,... | {
"a": 5.393603801727295,
"b": 5.374535083770752,
"c": 5.4149861335754395,
"alpha": 90,
"beta": 94.79773712158203,
"gamma": 90
} | 14 | NaO2 | general_inorganic | false | null | 0.4836 | 0 | -0.907729 | false | [
"oxide"
] | null |
mp-15649 | [
"As",
"Ir"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
77,
77,
77,
77
] | 12 | 2 | [
[
0.8455833196640015,
0.125998854637146,
0.12588436901569366
],
[
0.15441666543483734,
0.625998854637146,
0.37411561608314514
],
[
0.15441666543483734,
0.874001145362854,
0.8741156458854675
],
[
0.8455833196640015,
0.374001145362854,
0.6258843541145325
]... | {
"a": 6.093720436096191,
"b": 6.09813117980957,
"c": 6.194007396697998,
"alpha": 90,
"beta": 112.83313751220703,
"gamma": 90
} | 14 | As2Ir | general_inorganic | false | null | 0.8155 | 0 | -0.571073 | false | null | null |
mp-1592 | [
"Ag",
"Te"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52
] | 12 | 2 | [
[
0.03475411981344223,
0.11261703819036484,
0.6599057912826538
],
[
0.9652459025382996,
0.612617015838623,
0.8400942087173462
],
[
0.9652459025382996,
0.887382984161377,
0.3400941789150238
],
[
0.03475411981344223,
0.38738295435905457,
0.1599058210849762
... | {
"a": 7.957018852233887,
"b": 4.505350589752197,
"c": 9.060293197631836,
"alpha": 90,
"beta": 121.63583374023438,
"gamma": 90
} | 14 | Ag2Te | hard_negative | false | null | 0 | 0 | -0.09519 | true | [
"metallic"
] | null |
mp-15953 | [
"P",
"Rh"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
45,
45,
45,
45
] | 12 | 2 | [
[
0.8397890329360962,
0.11962760239839554,
0.133150115609169
],
[
0.1602109968662262,
0.6196275949478149,
0.3668498694896698
],
[
0.1602109968662262,
0.8803724050521851,
0.8668498992919922
],
[
0.8397890329360962,
0.38037240505218506,
0.6331501007080078
... | {
"a": 5.761411190032959,
"b": 5.803240776062012,
"c": 5.853886604309082,
"alpha": 90,
"beta": 112.3584976196289,
"gamma": 90
} | 14 | P2Rh | general_inorganic | false | null | 0.3705 | 0 | -0.726723 | false | null | null |
mp-15954 | [
"As",
"Rh"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
45,
45,
45,
45
] | 12 | 2 | [
[
0.8432239890098572,
0.12773610651493073,
0.12993916869163513
],
[
0.15677599608898163,
0.6277360916137695,
0.37006083130836487
],
[
0.15677599608898163,
0.8722639083862305,
0.8700608015060425
],
[
0.8432239890098572,
0.3722638785839081,
0.629939198493957... | {
"a": 6.0883870124816895,
"b": 6.103484630584717,
"c": 6.178897380828857,
"alpha": 90,
"beta": 114.09723663330078,
"gamma": 90
} | 14 | As2Rh | general_inorganic | false | null | 0.2625 | 0 | -0.572593 | false | null | null |
mp-1605 | [
"O",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.21320222318172455,
0.8583855032920837,
0.9508253335952759
],
[
0.7867977619171143,
0.35838553309440613,
0.5491746664047241
],
[
0.7867977619171143,
0.14161446690559387,
0.04917468503117561
],
[
0.21320222318172455,
0.6416144967079163,
0.450825303792953... | {
"a": 3.6010305881500244,
"b": 9.231712341308594,
"c": 5.676299095153809,
"alpha": 90,
"beta": 104.60375213623047,
"gamma": 90
} | 14 | Ag3O4 | hard_negative | false | null | 0 | 0 | -0.401446 | true | [
"oxide",
"metallic"
] | null |
mp-1618 | [
"P",
"Pd"
] | [
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 28 | 2 | [
[
0.12303383648395538,
0.7616409659385681,
0.7491685152053833
],
[
0.8769661784172058,
0.2616409659385681,
0.7508314847946167
],
[
0.8769661784172058,
0.2383590191602707,
0.2508314847946167
],
[
0.12303383648395538,
0.7383590340614319,
0.2491685152053833
... | {
"a": 5.709237575531006,
"b": 9.510858535766602,
"c": 8.283682823181152,
"alpha": 90,
"beta": 110.29930877685547,
"gamma": 90
} | 14 | PPd6 | hard_negative | false | null | 0 | 0 | -0.313427 | true | [
"metallic"
] | null |
mp-1645 | [
"Al",
"Rh"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
45,
45,
45,
45
] | 22 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.7121152281761169,
0.6054321527481079,
0.5387778878211975
],
[
0.28788480162620544,
0.10543213784694672,
0.9612221121788025
],
[
0.902615487575531,
0.5231591463088989,
0.26995769143104553
],
[
0.... | {
"a": 6.321863651275635,
"b": 6.4218034744262695,
"c": 8.657774925231934,
"alpha": 90,
"beta": 95.22700500488281,
"gamma": 90
} | 14 | Al9Rh2 | hard_negative | false | null | 0 | 0 | -0.524022 | true | [
"metallic"
] | null |
mp-16488 | [
"Al",
"Co"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
27,
27,
27,
27
] | 22 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.9067324995994568,
0.9628818035125732,
0.7666698694229126
],
[
0.093267522752285,
0.46288183331489563,
0.7333301305770874
],
[
0.093267522752285,
0.037118181586265564,
0.2333301305770874
],
[
0.9... | {
"a": 6.1412529945373535,
"b": 6.2288007736206055,
"c": 8.455737113952637,
"alpha": 90,
"beta": 95.18179321289062,
"gamma": 90
} | 14 | Al9Co2 | hard_negative | false | null | 0 | 0 | -0.29703 | true | [
"metallic"
] | null |
mp-16897 | [
"Sr",
"Sb"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 40 | 2 | [
[
0.2542337477207184,
0.8757156133651733,
0.003932139836251736
],
[
0.7457662224769592,
0.37571561336517334,
0.4960678517818451
],
[
0.7457662224769592,
0.12428437918424606,
0.9960678815841675
],
[
0.2542337477207184,
0.6242843866348267,
0.5039321184158325... | {
"a": 6.734147071838379,
"b": 13.091697692871094,
"c": 15.370955467224121,
"alpha": 90,
"beta": 90.11978912353516,
"gamma": 90
} | 14 | Sr2Sb3 | general_inorganic | false | null | 0.1559 | 0 | -0.91373 | false | null | null |
mp-16922 | [
"Sb",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 40 | 2 | [
[
0.4728480577468872,
0.5237363576889038,
0.7453575730323792
],
[
0.5271519422531128,
0.023736340925097466,
0.7546424269676208
],
[
0.5271519422531128,
0.4762636721134186,
0.25464242696762085
],
[
0.4728480577468872,
0.9762636423110962,
0.24535757303237915... | {
"a": 7.038608551025391,
"b": 13.675339698791504,
"c": 16.060684204101562,
"alpha": 90,
"beta": 90.2601318359375,
"gamma": 90
} | 14 | Ba2Sb3 | general_inorganic | false | null | 0.3248 | 0 | -0.962356 | false | null | null |
mp-17407 | [
"F",
"Au"
] | [
79,
79,
79,
79,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22 | 2 | [
[
0.6398956179618835,
0.32048580050468445,
0.9577903747558594
],
[
0.36010441184043884,
0.8204857707023621,
0.5422096252441406
],
[
0.36010441184043884,
0.6795142292976379,
0.04220961034297943
],
[
0.6398956179618835,
0.17951419949531555,
0.457790404558181... | {
"a": 5.204989433288574,
"b": 10.715680122375488,
"c": 7.740889549255371,
"alpha": 90,
"beta": 132.18515014648438,
"gamma": 90
} | 14 | Au3F8 | general_inorganic | false | null | 0.5426 | 0 | -1.089517 | false | [
"halide"
] | null |
mp-1806 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.22347000241279602,
0.2566800117492676,
0.5854189991950989
],
[
0.7765300273895264,
0.7566800117492676,
0.9145810008049011
],
[
0.7765300273895264,
0.7433199882507324,
0.4145810008049011
],
[
0.22347000241279602,
0.24332000315189362,
0.08541899919509888... | {
"a": 6.656225204467773,
"b": 6.176114082336426,
"c": 9.017873764038086,
"alpha": 90,
"beta": 123.88005828857422,
"gamma": 90
} | 14 | RbO3 | general_inorganic | false | null | 0.8986 | 0.08276 | -0.646435 | false | [
"oxide"
] | null |
mp-1853 | [
"P",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 34 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.805901825428009,
0.8430516123771667,
0.11271636933088303
],
[
0.19409820437431335,
0.34305161237716675,
0.3872836232185364
],
[
0.19409820437431335,
0.15694840252399445,
0.8872836232185364
],
[
0.80... | {
"a": 6.368351459503174,
"b": 12.8016996383667,
"c": 11.774750709533691,
"alpha": 90,
"beta": 122.54296875,
"gamma": 90
} | 14 | Sr3P14 | general_inorganic | false | null | 1.8291 | 0.003371 | -0.543165 | false | null | null |
mp-18856 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.5385939478874207,
0.45685407519340515,
0.28680795431137085
],
[
0.46140608191490173,
0.9568541049957275,
0.21319204568862915
],
[
0.46140608191490173,
0.5431458950042725,
0.7131920456886292
],
[
0.5385939478874207,
0.043145909905433655,
0.7868079543113... | {
"a": 7.183863162994385,
"b": 7.611944675445557,
"c": 10.502737998962402,
"alpha": 90,
"beta": 132.04122924804688,
"gamma": 90
} | 14 | MoO3 | general_inorganic | false | null | 1.3714 | 0.00007 | -1.924572 | false | [
"oxide"
] | null |
mp-1945 | [
"Cu",
"Nd"
] | [
60,
60,
60,
60,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28 | 2 | [
[
0.2581275403499603,
0.9366856217384338,
0.7609553933143616
],
[
0.7418724894523621,
0.43668562173843384,
0.7390446066856384
],
[
0.7418724894523621,
0.06331439316272736,
0.23904460668563843
],
[
0.2581275403499603,
0.5633143782615662,
0.2609553933143616
... | {
"a": 5.05304479598999,
"b": 10.026705741882324,
"c": 7.9947075843811035,
"alpha": 90,
"beta": 91.22782897949219,
"gamma": 90
} | 14 | NdCu6 | hard_negative | false | null | 0 | 0.010676 | -0.128059 | true | [
"metallic"
] | null |
mp-200 | [
"P",
"La"
] | [
57,
57,
57,
57,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
0.8859817981719971,
0.651023805141449,
0.28335443139076233
],
[
0.11401821672916412,
0.15102382004261017,
0.21664558351039886
],
[
0.11401821672916412,
0.348976194858551,
0.7166455984115601
],
[
0.8859817981719971,
0.848976194858551,
0.7833544015884399
... | {
"a": 7.04071044921875,
"b": 11.747166633605957,
"c": 10.328868865966797,
"alpha": 90,
"beta": 129.5481414794922,
"gamma": 90
} | 14 | LaP7 | general_inorganic | false | null | 0.8617 | 0 | -0.514802 | false | null | null |
mp-20078 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.9113988876342773,
0.24564312398433685,
0.8829380869865417
],
[
0.08860114216804504,
0.745643138885498,
0.6170619130134583
],
[
0.08860114216804504,
0.754356861114502,
0.11706189066171646
],
[
0.9113988876342773,
0.25435686111450195,
0.38293811678886414... | {
"a": 7.600671768188477,
"b": 5.680972099304199,
"c": 7.850621700286865,
"alpha": 90,
"beta": 112.92730712890625,
"gamma": 90
} | 14 | Pb2O3 | general_inorganic | false | null | 1.0749 | 0.009436 | -1.393345 | false | [
"oxide"
] | null |
mp-2035237 | [
"Cl",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.34068799018859863,
0.7574642300605774,
0.8363542556762695
],
[
0.8406999707221985,
0.2502594590187073,
0.41366052627563477
],
[
0.6593120098114014,
0.2425357848405838,
0.16364571452140808
],
[
0.6593120098114014,
0.257464200258255,
0.6636457443237305
... | {
"a": 10.005009651184082,
"b": 4.163630485534668,
"c": 15.681801795959473,
"alpha": 90,
"beta": 90.01110076904297,
"gamma": 90
} | 14 | PbCl2 | general_inorganic | false | null | 2.9382 | 0.013686 | -1.295052 | false | [
"halide"
] | null |
mp-2084 | [
"Si",
"Ir"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
... | 64 | 2 | [
[
0.5525549650192261,
0.2801492512226105,
0.6928719282150269
],
[
0.4474450647830963,
0.7801492214202881,
0.8071280717849731
],
[
0.4474450647830963,
0.7198507785797119,
0.30712804198265076
],
[
0.5525549650192261,
0.21985074877738953,
0.19287194311618805
... | {
"a": 6.432855129241943,
"b": 14.240538597106934,
"c": 11.573058128356934,
"alpha": 90,
"beta": 116.50108337402344,
"gamma": 90
} | 14 | Si5Ir3 | general_inorganic | false | null | 0.9438 | 0 | -0.67346 | false | null | null |
mp-2220540 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0,
0,
0.5
],
[
0.6984394788742065,
0.31711000204086304,
0.19522950053215027
],
[
0.30156049132347107,
0.682889997959137,
0.8047705292701721
],
[
0.30156049132347107,
0.817110002040863,
0.30477049946784973
],
[
0.6984394788742065,
0.1828899979... | {
"a": 5.4626898765563965,
"b": 8.107158660888672,
"c": 9.151805877685547,
"alpha": 90,
"beta": 126.17085266113281,
"gamma": 90
} | 14 | Cr3O8 | general_inorganic | false | null | 0.589 | 0.046633 | -1.652324 | false | [
"oxide"
] | null |
mp-2236 | [
"Ir",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
77,
77,
77,
77,
77,
77,
77,
77
] | 16 | 2 | [
[
0.6517509818077087,
0.8612490296363831,
0.8626260161399841
],
[
0.8482490181922913,
0.36124899983406067,
0.13737399876117706
],
[
0.08753000199794769,
0.866998016834259,
0.3942109942436218
],
[
0.4124700129032135,
0.36699798703193665,
0.6057890057563782
... | {
"a": 5.594366073608398,
"b": 10.56015396118164,
"c": 5.640734672546387,
"alpha": 90,
"beta": 99.38056945800781,
"gamma": 90
} | 14 | UIr | hard_negative | false | null | 0 | 0.000158 | -0.496807 | true | [
"metallic"
] | null |
mp-22652 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.45910701155662537,
0.2742759883403778,
0.9235820174217224
],
[
0.540893018245697,
0.7742760181427002,
0.5764179825782776
],
[
0.540893018245697,
0.7257239818572998,
0.07641799747943878
],
[
0.45910701155662537,
0.225723996758461,
0.4235819876194
],
... | {
"a": 6.5203962326049805,
"b": 5.646799087524414,
"c": 7.940892219543457,
"alpha": 90,
"beta": 91.09275817871094,
"gamma": 90
} | 14 | FeS | hard_negative | false | null | 0.0349 | 0.165905 | -0.591536 | false | [
"sulfide"
] | null |
mp-2287 | [
"Si",
"Rh"
] | [
14,
14,
14,
14,
45,
45,
45,
45
] | 8 | 2 | [
[
0.2153063267469406,
0.35429295897483826,
0.9454514980316162
],
[
0.7846936583518982,
0.8542929887771606,
0.5545485019683838
],
[
0.7846936583518982,
0.6457070112228394,
0.05454852059483528
],
[
0.2153063267469406,
0.14570702612400055,
0.4454514682292938
... | {
"a": 4.565163612365723,
"b": 4.567505836486816,
"c": 5.595190525054932,
"alpha": 90,
"beta": 114.78778076171875,
"gamma": 90
} | 14 | SiRh | hard_negative | false | null | 0 | 0.024562 | -0.816308 | true | [
"metallic"
] | null |
mp-23170 | [
"O",
"I"
] | [
53,
53,
53,
53,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.14023803174495697,
0.12623780965805054,
0.31474539637565613
],
[
0.8597619533538818,
0.6262378096580505,
0.18525460362434387
],
[
0.8597619533538818,
0.8737621903419495,
0.6852546334266663
],
[
0.14023803174495697,
0.37376219034194946,
0.81474536657333... | {
"a": 7.827436447143555,
"b": 6.766901969909668,
"c": 8.298998832702637,
"alpha": 90,
"beta": 116.68794250488281,
"gamma": 90
} | 14 | IO2 | general_inorganic | false | null | 1.4625 | 0.009558 | -0.696474 | false | [
"oxide",
"halide"
] | null |
mp-23216 | [
"Br",
"Sn"
] | [
50,
50,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
[
0.24800850450992584,
0.07743444293737411,
0.8667015433311462
],
[
0.7519915103912354,
0.5774344205856323,
0.6332984566688538
],
[
0.7519915103912354,
0.9225655794143677,
0.13329847157001495
],
[
0.24800850450992584,
0.4225655496120453,
0.3667015433311462... | {
"a": 10.590746879577637,
"b": 7.134450912475586,
"c": 10.721864700317383,
"alpha": 90,
"beta": 102.357421875,
"gamma": 90
} | 14 | SnBr4 | general_inorganic | false | null | 2.7107 | 0 | -1.117423 | false | [
"halide"
] | null |
mp-23217 | [
"Rh",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
45,
45,
45,
45
] | 12 | 2 | [
[
0.1466827094554901,
0.3589574098587036,
0.37243202328681946
],
[
0.8533172607421875,
0.8589574098587036,
0.12756797671318054
],
[
0.8533172607421875,
0.6410425901412964,
0.6275679469108582
],
[
0.1466827094554901,
0.1410425752401352,
0.8724320530891418
... | {
"a": 6.948902606964111,
"b": 6.860326766967773,
"c": 7.006392478942871,
"alpha": 90,
"beta": 116.982421875,
"gamma": 90
} | 14 | Bi2Rh | hard_negative | false | null | 0 | 0 | -0.222823 | true | [
"metallic"
] | null |
mp-23261 | [
"O",
"I"
] | [
53,
53,
53,
53,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.3426835834980011,
0.17375606298446655,
0.6261167526245117
],
[
0.1573164314031601,
0.6737560629844666,
0.37388327717781067
],
[
0.6573164463043213,
0.8262439370155334,
0.37388327717781067
],
[
0.8426835536956787,
0.32624393701553345,
0.6261167526245117... | {
"a": 8.168549537658691,
"b": 5.0292534828186035,
"c": 10.956123352050781,
"alpha": 90,
"beta": 107.31175994873047,
"gamma": 90
} | 14 | I2O5 | general_inorganic | false | null | 2.7278 | 0 | -0.756462 | false | [
"oxide",
"halide"
] | null |
mp-23262 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.46033892035484314,
0.5433417558670044,
0.22379069030284882
],
[
0.5396611094474792,
0.0433417484164238,
0.2762093245983124
],
[
0.5396611094474792,
0.4566582441329956,
0.77620929479599
],
[
0.46033892035484314,
0.9566582441329956,
0.72379070520401
],... | {
"a": 5.871987342834473,
"b": 8.115312576293945,
"c": 7.4473490715026855,
"alpha": 90,
"beta": 112.48046875,
"gamma": 90
} | 14 | Bi2O3 | general_inorganic | false | null | 2.1945 | 0 | -1.641727 | false | [
"oxide"
] | null |
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