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-1080353 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
[
0.6661810278892517,
0.8445190191268921,
0.1228799968957901
],
[
0.3338190019130707,
0.1554809957742691,
0.8771200180053711
],
[
0.9964410066604614,
0.5089190006256104,
0.2504560053348541
],
[
0.00355900009162724,
0.49108099937438965,
0.7495440244674683
... | {
"a": 5.534256935119629,
"b": 9.173070907592773,
"c": 11.165755271911621,
"alpha": 109.39434814453125,
"beta": 90.3031005859375,
"gamma": 107.16669464111328
} | 2 | CeSe2 | hard_negative | false | null | 0 | 0.115048 | -1.82408 | true | [
"metallic"
] | null |
mp-1080640 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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
] | 39 | 2 | [
[
0,
0,
0
],
[
0.22711999714374542,
0.6939290165901184,
0.9248369932174683
],
[
0.7728800177574158,
0.306071013212204,
0.07516299933195114
],
[
0.6935920119285583,
0.07422299683094025,
0.7716889977455139
],
[
0.30640798807144165,
0.925777018070... | {
"a": 9.681949615478516,
"b": 10.638346672058105,
"c": 12.936861991882324,
"alpha": 98.37549591064453,
"beta": 94.74951171875,
"gamma": 99.41971588134766
} | 2 | CeSe2 | general_inorganic | false | null | 0.8829 | 0.087868 | -1.85126 | false | null | null |
mp-1080797 | [
"Cs",
"Hg"
] | [
55,
55,
55,
55,
80,
80,
80,
80
] | 8 | 2 | [
[
0.7572121024131775,
0.3405226767063141,
0.5513876080513
],
[
0.2427879124879837,
0.6594772934913635,
0.44861242175102234
],
[
0.31212836503982544,
0.2119312584400177,
0.8609773516654968
],
[
0.6878716349601746,
0.7880687117576599,
0.13902263343334198
]... | {
"a": 7.2589921951293945,
"b": 7.601785659790039,
"c": 7.690280914306641,
"alpha": 107.80821228027344,
"beta": 103.62905883789062,
"gamma": 91.7286376953125
} | 2 | CsHg | hard_negative | false | null | 0 | 0 | -0.20687 | true | [
"metallic"
] | null |
mp-1080857 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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
] | 48 | 2 | [
[
0.7044867277145386,
0.6805889010429382,
0.31223878264427185
],
[
0.8929961323738098,
0.8184596300125122,
0.6867146492004395
],
[
0.7953178882598877,
0.36920639872550964,
0.6870567202568054
],
[
0.6075665950775146,
0.13129094243049622,
0.31326600909233093... | {
"a": 14.733504295349121,
"b": 14.88939380645752,
"c": 17.161466598510742,
"alpha": 115.13860321044922,
"beta": 114.88566589355469,
"gamma": 89.99005126953125
} | 2 | CeSe2 | hard_negative | false | null | 0 | 0.53597 | -1.403158 | true | [
"metallic"
] | null |
mp-1095321 | [
"Br",
"W"
] | [
74,
74,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.8989998698234558,
0.49657130241394043,
0.21414051949977875
],
[
0.10100013762712479,
0.5034286975860596,
0.7858594655990601
],
[
0.24495960772037506,
0.26678499579429626,
0.04424649104475975
],
[
0.7550404071807861,
0.7332149744033813,
0.95575350522995... | {
"a": 6.637240886688232,
"b": 7.164608001708984,
"c": 10.006561279296875,
"alpha": 66.44690704345703,
"beta": 70.85274505615234,
"gamma": 63.796783447265625
} | 2 | WBr5 | hard_negative | false | null | 0 | 0.011451 | -0.912357 | true | [
"halide",
"metallic"
] | null |
mp-1095514 | [
"B",
"C"
] | [
5,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.19062800705432892,
0.33757299184799194,
0.26728400588035583
],
[
0.8093720078468323,
0.6624270081520081,
0.7327160239219666
],
[
0.6857529878616333,
0.6689670085906982,
0.11433800309896469
],
[
0.3142470121383667,
0.33103299140930176,
0.885662019252777... | {
"a": 4.450555324554443,
"b": 4.45805549621582,
"c": 4.466943740844727,
"alpha": 59.995391845703125,
"beta": 70.4704818725586,
"gamma": 79.80912017822266
} | 2 | BC5 | hard_negative | false | null | 0 | 0.303676 | 0.276473 | true | [
"metallic"
] | null |
mp-1096893 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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,
7,
7,
7,
7
] | 48 | 2 | [
[
0.38776901364326477,
0.6392250061035156,
0.6441670060157776
],
[
0.6122310161590576,
0.3607749938964844,
0.3558329939842224
],
[
0.7787629961967468,
0.5861669778823853,
0.5700740218162537
],
[
0.22123700380325317,
0.41383299231529236,
0.4299260079860687
... | {
"a": 7.991711616516113,
"b": 12.432123184204102,
"c": 12.580744743347168,
"alpha": 105.04305267333984,
"beta": 94.22132873535156,
"gamma": 95.79594421386719
} | 2 | CrN2 | general_inorganic | false | null | 0.1108 | 0.37536 | -0.124098 | false | null | null |
mp-1100464 | [
"Mg",
"Si"
] | [
12,
12,
14,
14,
14,
14
] | 6 | 2 | [
[
0.3072569966316223,
0.09369099885225296,
0.2910560071468353
],
[
0.6927430033683777,
0.9063090085983276,
0.7089440226554871
],
[
0.937654972076416,
0.2568340003490448,
0.8536339998245239
],
[
0.6262170076370239,
0.49151700735092163,
0.2595619857311249
... | {
"a": 4.463638782501221,
"b": 5.074962139129639,
"c": 5.5516180992126465,
"alpha": 69.83486938476562,
"beta": 66.90019989013672,
"gamma": 66.22108459472656
} | 2 | MgSi2 | hard_negative | false | null | 0 | 0.261396 | 0.207096 | true | [
"metallic"
] | null |
mp-1100709 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 11 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.14598900079727173,
0.43077200651168823,
0.8086580038070679
],
[
0.8540109992027283,
0.5692279934883118,
0.19134199619293213
],
[
0.08630499988794327,
0.8750870227813721,
0.6606559753417969
],
[
0.9136949777603149,
0.12491... | {
"a": 4.314356803894043,
"b": 6.913844108581543,
"c": 7.571547508239746,
"alpha": 109.73979187011719,
"beta": 105.7563247680664,
"gamma": 92.59140014648438
} | 2 | Mg5Si6 | hard_negative | false | null | 0 | 0.17253 | 0.098485 | true | [
"metallic"
] | null |
mp-1100795 | [
"Cl",
"Zr"
] | [
40,
40,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.857431173324585,
0.1429809331893921,
0.000047220000851666555
],
[
0.14256879687309265,
0.8570190668106079,
0.9999527931213379
],
[
0.3479098081588745,
0.07469993084669113,
0.7759236097335815
],
[
0.6667547225952148,
0.756470263004303,
0.734273731708526... | {
"a": 6.208256244659424,
"b": 6.213161945343018,
"c": 7.228299140930176,
"alpha": 90.25569915771484,
"beta": 115.26729583740234,
"gamma": 117.84075164794922
} | 2 | ZrCl3 | general_inorganic | false | null | 0.3658 | 0 | -1.960231 | false | [
"halide"
] | null |
mp-1100921 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
8,
8,
8
] | 10 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.6406430006027222,
0.07358100265264511,
0.7757999897003174
],
[
0.9318060278892517,
0.21612800657749176,
0.3603549897670746
],
[
0.20908600091934204,
0.35799700021743774,
0.9228450059890747
],
[
0.790913999080658,
0.642002... | {
"a": 5.3431925773620605,
"b": 5.366734027862549,
"c": 5.382319450378418,
"alpha": 99.8235092163086,
"beta": 99.63629913330078,
"gamma": 99.29470825195312
} | 2 | V7O3 | general_inorganic | false | null | 0.8213 | 0.823703 | -0.443571 | false | [
"oxide"
] | null |
mp-1101136 | [
"Te",
"I"
] | [
52,
52,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 30 | 2 | [
[
0.2159470021724701,
0.7107089757919312,
0.7286890149116516
],
[
0.49700599908828735,
0.6246629953384399,
0.6288080215454102
],
[
0.8375099897384644,
0.5446249842643738,
0.5430349707603455
],
[
0.16248999536037445,
0.45537498593330383,
0.45696499943733215... | {
"a": 5.272543907165527,
"b": 6.319314002990723,
"c": 48.873878479003906,
"alpha": 88.95171356201172,
"beta": 88.607177734375,
"gamma": 83.91242218017578
} | 2 | TeI4 | hard_negative | false | null | 0 | 0.166191 | -0.258952 | true | [
"halide",
"metallic"
] | null |
mp-1101148 | [
"Rh",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 25 | 2 | [
[
0.5022180080413818,
0.5436959862709045,
0.7082300186157227
],
[
0.001686000032350421,
0.5401899814605713,
0.7012829780578613
],
[
0.2604460120201111,
0.7912759780883789,
0.4572399854660034
],
[
0.24603800475597382,
0.20889200270175934,
0.542701005935669
... | {
"a": 8.019474029541016,
"b": 8.83471393585205,
"c": 8.863584518432617,
"alpha": 102.81684112548828,
"beta": 90.17250061035156,
"gamma": 90.23971557617188
} | 2 | Te16Rh9 | hard_negative | false | null | 0 | 0.00172 | -0.444036 | true | [
"metallic"
] | null |
mp-1101909 | [
"Cl",
"V"
] | [
23,
23,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.394295871257782,
0.9996380805969238,
0.7217910885810852
],
[
0.605704128742218,
0.00036189999082125723,
0.2782089412212372
],
[
0.7333272695541382,
0.7780010104179382,
0.5428321361541748
],
[
0.2666727602481842,
0.22199900448322296,
0.4571678340435028
... | {
"a": 6.123785018920898,
"b": 6.633422374725342,
"c": 9.224547386169434,
"alpha": 66.3885726928711,
"beta": 70.63313293457031,
"gamma": 63.82285690307617
} | 2 | VCl5 | general_inorganic | false | null | 1.0398 | 0 | -1.084708 | false | [
"halide"
] | null |
mp-1102447 | [
"Te",
"Re"
] | [
75,
75,
75,
75,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0.9892339706420898,
0.7020080089569092,
0.49643799662590027
],
[
0.010765999555587769,
0.2979919910430908,
0.5035619735717773
],
[
0.5764899849891663,
0.6785910129547119,
0.4890879988670349
],
[
0.42350998520851135,
0.3214089870452881,
0.5109120011329651... | {
"a": 7.099841594696045,
"b": 7.250396251678467,
"c": 7.7513346672058105,
"alpha": 73.9206314086914,
"beta": 76.09526062011719,
"gamma": 61.10476303100586
} | 2 | ReTe2 | general_inorganic | false | null | 0.6617 | 0.058413 | -0.376891 | false | null | null |
mp-1103512 | [
"Te",
"Ir"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77,
77
] | 15 | 2 | [
[
0.7814749479293823,
0.6920934319496155,
0.08708050847053528
],
[
0.477886438369751,
0.8358954191207886,
0.8863633275032043
],
[
0.05025912821292877,
0.05113361030817032,
0.6834307909011841
],
[
0.6294517517089844,
0.2639123797416687,
0.4813188314437866
... | {
"a": 3.992882490158081,
"b": 6.813661575317383,
"c": 14.602330207824707,
"alpha": 97.23023223876953,
"beta": 92.42743682861328,
"gamma": 106.85322570800781
} | 2 | Te2Ir | hard_negative | false | null | 0 | 0.032002 | -0.334518 | true | [
"metallic"
] | null |
mp-1103842 | [
"P",
"Os"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76
] | 15 | 2 | [
[
0.8204793930053711,
0.8384946584701538,
0.2151796668767929
],
[
0.1795206367969513,
0.161505326628685,
0.7848203182220459
],
[
0.7269666790962219,
0.5728907585144043,
0.5493118762969971
],
[
0.2730333209037781,
0.4271092712879181,
0.45068812370300293
]... | {
"a": 4.730114459991455,
"b": 7.170064926147461,
"c": 7.557308197021484,
"alpha": 111.23267364501953,
"beta": 90.3616943359375,
"gamma": 100.43006134033203
} | 2 | P4Os | general_inorganic | false | null | 1.3036 | 0 | -0.46139 | false | null | null |
mp-1104255 | [
"F",
"Sb"
] | [
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 15 | 2 | [
[
0.8220316767692566,
0.8738504648208618,
0.2865794003009796
],
[
0.17796830832958221,
0.12614955008029938,
0.7134206295013428
],
[
0.5521933436393738,
0.5614266991615295,
0.9022098183631897
],
[
0.4478066861629486,
0.43857330083847046,
0.0977901965379715
... | {
"a": 5.086989402770996,
"b": 6.670133590698242,
"c": 7.426538467407227,
"alpha": 64.15109252929688,
"beta": 81.20812225341797,
"gamma": 81.00941467285156
} | 2 | Sb2F13 | hard_negative | false | null | 0 | 0 | -2.125468 | true | [
"halide",
"metallic"
] | null |
mp-1104577 | [
"S",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0.7148370146751404,
0.998803973197937,
0.496643990278244
],
[
0.2851629853248596,
0.001196000026538968,
0.5033559799194336
],
[
0.548662006855011,
0.5170419812202454,
0.820393979549408
],
[
0.451337993144989,
0.48295798897743225,
0.17960600554943085
],... | {
"a": 6.378880023956299,
"b": 6.659054279327393,
"c": 6.874821186065674,
"alpha": 104.16556549072266,
"beta": 117.48185729980469,
"gamma": 103.8733901977539
} | 2 | Mo3S4 | hard_negative | false | null | 0 | 0.110441 | -0.717681 | true | [
"sulfide",
"metallic"
] | null |
mp-11462 | [
"K",
"Hg"
] | [
19,
19,
19,
19,
80,
80,
80,
80
] | 8 | 2 | [
[
0.33088311553001404,
0.20062418282032013,
0.8532294034957886
],
[
0.6691169142723083,
0.7993758320808411,
0.1467706263065338
],
[
0.7572020292282104,
0.3406130373477936,
0.5340304374694824
],
[
0.24279798567295074,
0.6593869924545288,
0.4659695327281952
... | {
"a": 6.631585121154785,
"b": 6.785758972167969,
"c": 7.066329479217529,
"alpha": 106.76660919189453,
"beta": 101.8041763305664,
"gamma": 92.00099182128906
} | 2 | KHg | hard_negative | false | null | 0 | 0 | -0.26119 | true | [
"metallic"
] | null |
mp-1147691 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.3945539891719818,
0.3008109927177429,
0.2924419939517975
],
[
0.11817599833011627,
0.20319099724292755,
0.7202540040016174
],
[
0.6054459810256958,
0.6991890072822571,
0.7075579762458801
],
[
0.8818240165710449,
0.7968090176582336,
0.27974599599838257
... | {
"a": 4.67285680770874,
"b": 5.331299781799316,
"c": 6.295611381530762,
"alpha": 100.43856048583984,
"beta": 110.84983825683594,
"gamma": 90.68528747558594
} | 2 | Fe2O5 | hard_negative | false | null | 0 | 0.37457 | -0.844781 | true | [
"oxide",
"metallic"
] | null |
mp-1173644 | [
"Nb",
"Te"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 52 | 2 | [
[
0.6386399865150452,
0.07323700189590454,
0.2837289869785309
],
[
0.25265800952911377,
0.7463080286979675,
0.48905301094055176
],
[
0.7473419904708862,
0.25369200110435486,
0.5109469890594482
],
[
0.43261098861694336,
0.6220390200614929,
0.619455993175506... | {
"a": 10.276697158813477,
"b": 10.953176498413086,
"c": 11.50446605682373,
"alpha": 110.38983154296875,
"beta": 90.16446685791016,
"gamma": 90.8763198852539
} | 2 | Nb7Te6 | hard_negative | false | null | 0 | 0.003047 | -0.566789 | true | [
"metallic"
] | null |
mp-1178831 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.6498299837112427,
0.7518939971923828,
0.712893009185791
],
[
0.35016998648643494,
0.2481060028076172,
0.287106990814209
],
[
0.3298650085926056,
0.9056339859962463,
0.05113000050187111
],
[
0.6701350212097168,
0.09436599910259247,
0.9488700032234192
... | {
"a": 6.734973907470703,
"b": 8.018207550048828,
"c": 10.020946502685547,
"alpha": 96.75657653808594,
"beta": 99.00839233398438,
"gamma": 109.76396942138672
} | 2 | V4O7 | hard_negative | false | null | 0 | 0.415595 | -2.112364 | true | [
"oxide",
"metallic"
] | null |
mp-1179504 | [
"C",
"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,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 44 | 2 | [
[
0.8762170076370239,
0.6982020139694214,
0.9469429850578308
],
[
0.12378299981355667,
0.3017979860305786,
0.053057000041007996
],
[
0.5163729786872864,
0.5874800086021423,
0.9063630104064941
],
[
0.48362699151039124,
0.41251999139785767,
0.093636997044086... | {
"a": 5.173160076141357,
"b": 11.592514991760254,
"c": 12.1360445022583,
"alpha": 68.35028076171875,
"beta": 86.93840026855469,
"gamma": 88.25399780273438
} | 2 | Si8C3 | hard_negative | false | null | 0 | 0.561837 | 0.394957 | true | [
"metallic"
] | null |
mp-1179622 | [
"N",
"S"
] | [
16,
16,
7,
7
] | 4 | 2 | [
[
0.36786800622940063,
0.8132820129394531,
0.3103339970111847
],
[
0.6321319937705994,
0.18671800196170807,
0.6896659731864929
],
[
0.4687170088291168,
0.18581600487232208,
0.3517700135707855
],
[
0.5312830209732056,
0.8141840100288391,
0.6482300162315369
... | {
"a": 3.7962310314178467,
"b": 4.435006141662598,
"c": 4.6198201179504395,
"alpha": 99.99675750732422,
"beta": 93.16644287109375,
"gamma": 91.08085632324219
} | 2 | SN | general_inorganic | false | null | 2.7035 | 0.532221 | 0.532221 | false | [
"sulfide"
] | null |
mp-1179985 | [
"P",
"Br"
] | [
15,
15,
35,
35
] | 4 | 2 | [
[
0.359279990196228,
0.5002430081367493,
0.3681289851665497
],
[
0.640720009803772,
0.49975699186325073,
0.6318709850311279
],
[
0.33420199155807495,
0.14498700201511383,
0.7572439908981323
],
[
0.665798008441925,
0.8550130128860474,
0.24275599420070648
... | {
"a": 4.938562870025635,
"b": 5.588940143585205,
"c": 6.306059837341309,
"alpha": 93.18626403808594,
"beta": 96.34378814697266,
"gamma": 111.65473937988281
} | 2 | PBr | general_inorganic | false | null | 1.3982 | 0.25305 | -0.27195 | false | [
"halide"
] | null |
mp-1180041 | [
"Cl",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18 | 2 | [
[
0.5934860110282898,
0.8567410111427307,
0.010580999776721
],
[
0.062212999910116196,
0.3211730122566223,
0.19713999330997467
],
[
0.1661749929189682,
0.37091800570487976,
0.7097039818763733
],
[
0.4065139889717102,
0.14325900375843048,
0.9894189834594727... | {
"a": 6.25863790512085,
"b": 9.473339080810547,
"c": 10.716300964355469,
"alpha": 80.7654037475586,
"beta": 85.42711639404297,
"gamma": 78.45000457763672
} | 2 | PdCl2 | hard_negative | false | null | 0 | 0.282751 | -0.303917 | true | [
"halide",
"metallic"
] | null |
mp-1180203 | [
"O",
"Mo"
] | [
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.25476300716400146,
0.1663540005683899,
0.7962110042572021
],
[
0.7452369928359985,
0.8336459994316101,
0.20378899574279785
],
[
0.32006600499153137,
0.24217599630355835,
0.551584005355835
],
[
0.679934024810791,
0.7578240036964417,
0.44841599464416504
... | {
"a": 3.773688316345215,
"b": 6.690173625946045,
"c": 7.7992424964904785,
"alpha": 63.943485260009766,
"beta": 78.6738510131836,
"gamma": 74.74324798583984
} | 2 | MoO4 | general_inorganic | false | null | 0.498 | 0.469388 | -1.070325 | false | [
"oxide"
] | null |
mp-1180654 | [
"F",
"Ni"
] | [
28,
28,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.05416199937462807,
0.393979012966156,
0.1319810003042221
],
[
0.7718430161476135,
0.48496198654174805,
0.4670630097389221
],
[
0.45032799243927,
0.10459999740123749,
0.86456298828125
],
[
0.94583797... | {
"a": 3.2176451683044434,
"b": 5.289676666259766,
"c": 7.675683975219727,
"alpha": 107.769775390625,
"beta": 98.9289779663086,
"gamma": 90.35740661621094
} | 2 | NiF3 | general_inorganic | false | null | 1.7607 | 0.075802 | -1.84286 | false | [
"halide"
] | null |
mp-1181087 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.670553982257843,
0.695061981678009,
0.0425340011715889
],
[
0.9592199921607971,
0.08405999839305878,
0.37863901257514954
],
[
0.5281599760055542,
0.5161370038986206,
0.12246999889612198
],
[
0.3294459879398346,
0.3049379885196686,
0.9574660062789917
... | {
"a": 5.633148193359375,
"b": 6.15201997756958,
"c": 10.363862991333008,
"alpha": 84.15791320800781,
"beta": 76.47290802001953,
"gamma": 75.01806640625
} | 2 | H2O | general_inorganic | false | null | 4.3309 | 0.310177 | -0.969826 | false | [
"oxide"
] | null |
mp-1181184 | [
"Na",
"Pu"
] | [
11,
11,
11,
11,
11,
11,
94,
94,
94,
94,
94,
94
] | 12 | 2 | [
[
0.8523399829864502,
0.19652600586414337,
0.8723170161247253
],
[
0.5796110033988953,
0.9677029848098755,
0.26653099060058594
],
[
0.7304660081863403,
0.671101987361908,
0.9351819753646851
],
[
0.1476600021123886,
0.8034740090370178,
0.12768299877643585
... | {
"a": 5.494786262512207,
"b": 6.798058986663818,
"c": 9.137290954589844,
"alpha": 82.67536926269531,
"beta": 78.79428100585938,
"gamma": 85.84779357910156
} | 2 | NaPu | hard_negative | false | null | 0 | 0.469691 | 0.469691 | true | [
"metallic"
] | null |
mp-1181732 | [
"Se",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0.6027430295944214,
0.8920570015907288,
0.05950399860739708
],
[
0.36066100001335144,
0.3520149886608124,
0.46841898560523987
],
[
0.10889700055122375,
0.9768819808959961,
0.23408199846744537
],
[
0.397257000207901,
0.10794299840927124,
0.940496027469635... | {
"a": 4.721266746520996,
"b": 7.926323413848877,
"c": 8.83019733428955,
"alpha": 97.41938018798828,
"beta": 97.55255126953125,
"gamma": 99.50894165039062
} | 2 | Mo3Se4 | hard_negative | false | null | 0 | 0.779321 | 0.136518 | true | [
"metallic"
] | null |
mp-1181818 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 29 | 2 | [
[
0.26904699206352234,
0.8015599846839905,
0.5287439823150635
],
[
0.13710300624370575,
0.20495399832725525,
0.06970900297164917
],
[
0.3655039966106415,
0.6263759732246399,
0.7553340196609497
],
[
0.6659489870071411,
0.25175100564956665,
0.905395984649658... | {
"a": 5.42805814743042,
"b": 6.592813491821289,
"c": 12.690619468688965,
"alpha": 100.36125183105469,
"beta": 89.50252532958984,
"gamma": 97.35547637939453
} | 2 | Cr8O21 | general_inorganic | false | null | 0.8535 | 0.516302 | -1.202183 | false | [
"oxide"
] | null |
mp-1182556 | [
"K",
"Pu"
] | [
19,
19,
19,
19,
19,
19,
94,
94,
94,
94,
94,
94
] | 12 | 2 | [
[
0.9837939739227295,
0.20176200568675995,
0.1440100073814392
],
[
0.5321699976921082,
0.8922809958457947,
0.6690189838409424
],
[
0.44248101115226746,
0.6854789853096008,
0.13174700736999512
],
[
0.01620600000023842,
0.7982379794120789,
0.8559899926185608... | {
"a": 5.990969657897949,
"b": 6.357051849365234,
"c": 13.55711555480957,
"alpha": 85.88417053222656,
"beta": 84.8016586303711,
"gamma": 86.98513793945312
} | 2 | KPu | hard_negative | false | null | 0 | 0.629184 | 0.629184 | true | [
"metallic"
] | null |
mp-1182877 | [
"O",
"Al"
] | [
13,
13,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3878749907016754,
0.6941900253295898,
0.38803398609161377
],
[
0.6121249794960022,
0.30581000447273254,
0.6119660139083862
],
[
0.48654600977897644,
0.6217989921569824,
0.7029690146446228
],
[
0.513454020023346,
0.3782010078430176,
0.2970309853553772
... | {
"a": 4.992189884185791,
"b": 5.530492305755615,
"c": 5.532064914703369,
"alpha": 114.95415496826172,
"beta": 115.88765716552734,
"gamma": 94.21792602539062
} | 2 | AlO3 | hard_negative | false | null | 0 | 0.878582 | -1.263012 | true | [
"oxide",
"metallic"
] | null |
mp-1182887 | [
"O",
"Al"
] | [
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.5205579996109009,
0.8344219923019409,
0.17112399637699127
],
[
0.4794420003890991,
0.1655779927968979,
0.8288760185241699
],
[
0.0047160000540316105,
0.6718170046806335,
0.33226001262664795
],
[
0.9952840209007263,
0.32818299531936646,
0.66773998737335... | {
"a": 5.486949920654297,
"b": 6.099676132202148,
"c": 6.955404758453369,
"alpha": 89.73397064208984,
"beta": 94.36283874511719,
"gamma": 99.13642883300781
} | 2 | AlO3 | hard_negative | false | null | 0 | 0.680064 | -1.46153 | true | [
"oxide",
"metallic"
] | null |
mp-1182902 | [
"F",
"Al"
] | [
13,
13,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.0001320000010309741,
0.3601149916648865,
0.2660529911518097
],
[
0.9998679757118225,
0.6398850083351135,
0.7339469790458679
],
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.4995799958705902,
0.6449480056762695,
0.7291460037231445
],
[
0.5... | {
"a": 3.6280179023742676,
"b": 5.193281173706055,
"c": 5.857437610626221,
"alpha": 65.72726440429688,
"beta": 88.2924575805664,
"gamma": 87.5291976928711
} | 2 | AlF3 | general_inorganic | false | null | 7.4904 | 0.041549 | -3.82422 | false | [
"halide"
] | null |
mp-1187081 | [
"Si",
"Sn"
] | [
14,
50,
50,
50
] | 4 | 2 | [
[
0,
0.5,
0
],
[
0.5067489743232727,
0.7529619932174683,
0.7725890278816223
],
[
0.4932509958744049,
0.24703800678253174,
0.22741100192070007
],
[
0,
0,
0.5
]
] | {
"a": 4.889904022216797,
"b": 5.0033860206604,
"c": 5.227876663208008,
"alpha": 100.37553405761719,
"beta": 110.28002166748047,
"gamma": 114.4730453491211
} | 2 | SiSn3 | hard_negative | false | null | 0 | 0.321409 | 0.321409 | true | [
"metallic"
] | null |
mp-1188070 | [
"Zn",
"Sn"
] | [
30,
30,
30,
30,
30,
30,
50,
50
] | 8 | 2 | [
[
0.2419469952583313,
0.3164350092411041,
0.16826100647449493
],
[
0.24307699501514435,
0.849174976348877,
0.1681949943304062
],
[
0.24069400131702423,
0.8645380139350891,
0.7315040230751038
],
[
0.7580530047416687,
0.6835650205612183,
0.8317390084266663
... | {
"a": 4.524374961853027,
"b": 5.834029197692871,
"c": 6.756640434265137,
"alpha": 114.38382720947266,
"beta": 104.05113220214844,
"gamma": 91.73455810546875
} | 2 | Zn3Sn | hard_negative | false | null | 0 | 0.098808 | 0.098808 | true | [
"metallic"
] | null |
mp-1188454 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.25299501419067383,
0.9326099753379822,
0.642274022102356
],
[
0.7470049858093262,
0.06739000231027603,
0.35772600769996643
],
[
0.25199198722839355,
0.3993319869041443,
0.5794450044631958
],
[
0.7480080127716064,
0.6006680130958557,
0.4205549955368042
... | {
"a": 5.86798095703125,
"b": 7.3516106605529785,
"c": 7.469907283782959,
"alpha": 104.33460235595703,
"beta": 90.40377044677734,
"gamma": 90.57054901123047
} | 2 | PbO2 | hard_negative | false | null | 0.0353 | 0.730154 | -0.569493 | false | [
"oxide"
] | null |
mp-1188913 | [
"S",
"Cs"
] | [
55,
55,
55,
55,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.044385649263858795,
0.3267274498939514,
0.09602159261703491
],
[
0.9556143283843994,
0.6732725501060486,
0.9039784073829651
],
[
0.10693348199129105,
0.6920011639595032,
0.38756874203681946
],
[
0.8930665254592896,
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mp-1189572 | [
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} | 2 | As2S3 | general_inorganic | false | null | 1.9873 | 0 | -0.15651 | false | [
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mp-1190736 | [
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} | 2 | Ca8Al3 | hard_negative | false | null | 0 | 0 | -0.176105 | true | [
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mp-1191193 | [
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} | 2 | BiB5 | hard_negative | false | null | 0 | 1.190289 | 1.190289 | true | [
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mp-1191538 | [
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} | 2 | Ca8In3 | hard_negative | false | null | 0 | 0 | -0.417591 | true | [
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mp-1192827 | [
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} | 2 | Eu8In3 | hard_negative | false | null | 0 | 0 | -0.27414 | true | [
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mp-1193697 | [
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} | 2 | Ge2S5 | hard_negative | false | null | 0 | 0.287499 | -0.281098 | true | [
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mp-1194075 | [
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} | 2 | CoN12 | general_inorganic | false | null | 0.3277 | 1.577844 | 1.577844 | false | null | null |
mp-1194653 | [
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} | 2 | NaP15 | general_inorganic | false | null | 1.4966 | 0 | -0.096047 | false | null | null |
mp-1195243 | [
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} | 2 | AgP15 | general_inorganic | false | null | 1.2132 | 0.016389 | 0.002923 | false | null | null |
mp-1195459 | [
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} | 2 | C3F5 | general_inorganic | false | null | 4.5774 | 0.231314 | -1.256315 | false | [
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mp-1196402 | [
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} | 2 | Mn6Ga29 | hard_negative | false | null | 0 | 0.007107 | -0.113235 | true | [
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mp-1197857 | [
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} | 2 | WO3 | general_inorganic | false | null | 1.6735 | 0.009821 | -2.18104 | false | [
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mp-1199780 | [
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} | 2 | V4Bi23 | hard_negative | false | null | 0 | 0.290594 | 0.290594 | true | [
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mp-1203833 | [
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} | 2 | Ga31Mo6 | hard_negative | false | null | 0 | 0 | -0.135912 | true | [
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mp-1204070 | [
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} | 2 | SiO2 | general_inorganic | false | null | 4.4735 | 0.299475 | -2.973357 | false | [
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mp-1204545 | [
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} | 2 | V5O14 | hard_negative | false | null | 0 | 0.203923 | -1.904387 | true | [
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mp-1204718 | [
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[
0.7503759860992432,
0.7529150247573853,
0.24549999833106995
... | {
"a": 10.497848510742188,
"b": 10.556042671203613,
"c": 10.667335510253906,
"alpha": 60.20841979980469,
"beta": 60.552940368652344,
"gamma": 60.18498611450195
} | 2 | Mn2O3 | general_inorganic | false | null | 0.128 | 0.076887 | -1.937033 | false | [
"oxide"
] | null |
mp-1206211 | [
"C",
"Ca"
] | [
20,
6,
6,
6,
6,
6,
6
] | 7 | 2 | [
[
0,
0,
0
],
[
0.4537070095539093,
0.3831849992275238,
0.0014680000022053719
],
[
0.5462930202484131,
0.6168149709701538,
0.9985319972038269
],
[
0.5011190176010132,
0.37560999393463135,
0.4992629885673523
],
[
0.4988810122013092,
0.62439000606... | {
"a": 3.5794122219085693,
"b": 5.073451042175293,
"c": 7.767148971557617,
"alpha": 86.39180755615234,
"beta": 87.89300537109375,
"gamma": 82.26825714111328
} | 2 | CaC6 | hard_negative | false | null | 0 | 0.756146 | 0.69699 | true | [
"metallic"
] | null |
mp-1209298 | [
"P",
"Rb"
] | [
37,
37,
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,
15,
15
] | 32 | 2 | [
[
0.22092057764530182,
0.21571023762226105,
0.0024247399996966124
],
[
0.7790794372558594,
0.7842897772789001,
0.9975752830505371
],
[
0.014945849776268005,
0.4311465322971344,
0.8123741745948792
],
[
0.9850541353225708,
0.568853497505188,
0.18762582540512... | {
"a": 7.421456813812256,
"b": 9.382270812988281,
"c": 12.522537231445312,
"alpha": 88.77310943603516,
"beta": 101.71049499511719,
"gamma": 110.43038940429688
} | 2 | RbP15 | general_inorganic | false | null | 1.5046 | 0 | -0.101025 | false | null | null |
mp-1209336 | [
"Sn",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0.33043932914733887,
0.03484800085425377,
0.7451926469802856
],
[
0.6695606708526611,
0.9651520252227783,
0.25480738282203674
],
[
0.9591450691223145,
0.25368642807006836,
0.05441040173172951
],
[
0.04085494950413704,
0.7463135719299316,
0.94558960199356... | {
"a": 6.490281105041504,
"b": 8.614018440246582,
"c": 11.268573760986328,
"alpha": 107.49459838867188,
"beta": 96.83167266845703,
"gamma": 100.07846069335938
} | 2 | Pr2Sn3 | hard_negative | false | null | 0 | 0 | -0.700719 | true | [
"metallic"
] | null |
mp-1209915 | [
"O",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 31 | 2 | [
[
0.18301600217819214,
0.11154600232839584,
0.3666529953479767
],
[
0.8169839978218079,
0.888454020023346,
0.6333469748497009
],
[
0.3661069869995117,
0.14357799291610718,
0.7229700088500977
],
[
0.6338930130004883,
0.8564220070838928,
0.27702999114990234
... | {
"a": 6.896696090698242,
"b": 7.0355610847473145,
"c": 10.757771492004395,
"alpha": 94.57585906982422,
"beta": 92.55314636230469,
"gamma": 98.71803283691406
} | 2 | Pr11O20 | hard_negative | false | null | 0 | 0.048843 | -3.259381 | true | [
"oxide",
"metallic"
] | null |
mp-1210215 | [
"Pd",
"Pb"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 2 | [
[
0.47672101855278015,
0.23723538219928741,
0.2918243408203125
],
[
0.5232790112495422,
0.7627646327018738,
0.7081756591796875
],
[
0.35778993368148804,
0.11833565682172775,
0.5421813130378723
],
[
0.642210066318512,
0.8816643357276917,
0.4578186869621277
... | {
"a": 5.634721755981445,
"b": 5.635962009429932,
"c": 21.7030086517334,
"alpha": 95.84983825683594,
"beta": 95.81791687011719,
"gamma": 99.5984878540039
} | 2 | PdPb | hard_negative | false | null | 0 | 0 | -0.267065 | true | [
"metallic"
] | null |
mp-1210365 | [
"Br",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
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
] | 40 | 2 | [
[
0.3231230080127716,
0.24567799270153046,
0.11704300343990326
],
[
0.6768770217895508,
0.7543219923973083,
0.8829569816589355
],
[
0.5655230283737183,
0.13447199761867523,
0.28414100408554077
],
[
0.4344770014286041,
0.8655279874801636,
0.7158589959144592... | {
"a": 10.187002182006836,
"b": 10.766186714172363,
"c": 14.908294677734375,
"alpha": 92.8359603881836,
"beta": 102.15779876708984,
"gamma": 101.5125732421875
} | 2 | Re3Br7 | general_inorganic | false | null | 0.3599 | 0 | -0.650799 | false | [
"halide"
] | null |
mp-1211329 | [
"Sn",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0.3274422287940979,
0.035714779049158096,
0.7449097633361816
],
[
0.6725577712059021,
0.9642851948738098,
0.25509023666381836
],
[
0.9582065939903259,
0.25419342517852783,
0.05242858827114105
],
[
0.041793420910835266,
0.7458065748214722,
0.9475713968276... | {
"a": 6.571308612823486,
"b": 8.740389823913574,
"c": 11.385305404663086,
"alpha": 107.49333953857422,
"beta": 96.83456420898438,
"gamma": 99.91085815429688
} | 2 | La2Sn3 | hard_negative | false | null | 0 | 0 | -0.84369 | true | [
"metallic"
] | null |
mp-1211471 | [
"P",
"K"
] | [
19,
19,
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,
15,
15
] | 32 | 2 | [
[
0.21837033331394196,
0.2143046259880066,
0.0024313300382345915
],
[
0.7816296815872192,
0.7856953740119934,
0.997568666934967
],
[
0.018596980720758438,
0.43219447135925293,
0.8204922080039978
],
[
0.9814029932022095,
0.5678055286407471,
0.17950777709484... | {
"a": 7.325438022613525,
"b": 9.310752868652344,
"c": 12.24877643585205,
"alpha": 89.31548309326172,
"beta": 101.55164337158203,
"gamma": 109.708251953125
} | 2 | KP15 | general_inorganic | false | null | 1.5227 | 0 | -0.123339 | false | null | null |
mp-1213091 | [
"Ni",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 40 | 2 | [
[
0.3243120014667511,
0.8368679881095886,
0.3955160081386566
],
[
0.6756880283355713,
0.16313199698925018,
0.6044840216636658
],
[
0.06454300135374069,
0.7122269868850708,
0.014837999828159809
],
[
0.9354569911956787,
0.2877730131149292,
0.9851620197296143... | {
"a": 6.547071933746338,
"b": 8.941524505615234,
"c": 9.811270713806152,
"alpha": 106.83305358886719,
"beta": 96.98001861572266,
"gamma": 90.28801727294922
} | 2 | In3Ni7 | hard_negative | false | null | 0 | 0.022144 | -0.10578 | true | [
"metallic"
] | null |
mp-1213668 | [
"Si",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
14,
14,
14,
14,
14,
14
] | 13 | 2 | [
[
0.9999970197677612,
0.6666706800460815,
0.10607718676328659
],
[
0.000002969999968627235,
0.33332931995391846,
0.8939228057861328
],
[
0.892084538936615,
0.00000867000017024111,
0.333342969417572
],
[
0.1079154834151268,
0.9999913573265076,
0.66665703058... | {
"a": 20.719146728515625,
"b": 20.727401733398438,
"c": 21.394132614135742,
"alpha": 90.0121078491211,
"beta": 90.04541778564453,
"gamma": 118.69766998291016
} | 2 | Cu7Si6 | hard_negative | false | null | 0.0064 | 2.818135 | 2.7657 | false | null | null |
mp-1213798 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 34 | 2 | [
[
0.27109503746032715,
0.3597809672355652,
0.41382157802581787
],
[
0.7289049625396729,
0.6402190327644348,
0.5861784219741821
],
[
0.2688392996788025,
0.8599244356155396,
0.4126637578010559
],
[
0.7311607003211975,
0.14007553458213806,
0.5873362421989441
... | {
"a": 5.336467742919922,
"b": 6.930950164794922,
"c": 9.383420944213867,
"alpha": 89.63676452636719,
"beta": 98.90105438232422,
"gamma": 107.72801208496094
} | 2 | Cr6O11 | hard_negative | false | null | 0 | 0.018088 | -2.123403 | true | [
"oxide",
"metallic"
] | null |
mp-1213936 | [
"Sn",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0.33472153544425964,
0.03524281829595566,
0.7444655299186707
],
[
0.665278434753418,
0.9647572040557861,
0.25553447008132935
],
[
0.9554925560951233,
0.25281527638435364,
0.052420418709516525
],
[
0.04450744017958641,
0.747184693813324,
0.947579562664032... | {
"a": 6.427334785461426,
"b": 8.463309288024902,
"c": 11.1448392868042,
"alpha": 107.03047943115234,
"beta": 96.67202758789062,
"gamma": 100.10539245605469
} | 2 | Ce2Sn3 | hard_negative | false | null | 0 | 0 | -0.593769 | true | [
"metallic"
] | null |
mp-1214278 | [
"C",
"Cl"
] | [
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,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 50 | 2 | [
[
0.019183000549674034,
0.8787140250205994,
0.15957500040531158
],
[
0.9808170199394226,
0.12128599733114243,
0.8404250144958496
],
[
0.15005800127983093,
0.17959800362586975,
0.8816630244255066
],
[
0.8499420285224915,
0.8204020261764526,
0.11833699792623... | {
"a": 8.595903396606445,
"b": 8.763426780700684,
"c": 16.22606086730957,
"alpha": 91.43787384033203,
"beta": 97.34794616699219,
"gamma": 118.51959228515625
} | 2 | C13Cl12 | general_inorganic | false | null | 2.466 | 0.137954 | 0.038528 | false | [
"halide"
] | null |
mp-1214295 | [
"C",
"Cl"
] | [
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,
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,
... | 64 | 2 | [
[
0.14132508635520935,
0.28840094804763794,
0.11670921742916107
],
[
0.858674943447113,
0.7115990519523621,
0.8832907676696777
],
[
0.025706300511956215,
0.23479388654232025,
0.2490490972995758
],
[
0.9742937088012695,
0.7652060985565186,
0.750950872898101... | {
"a": 8.859103202819824,
"b": 10.281765937805176,
"c": 15.00147819519043,
"alpha": 98.97974395751953,
"beta": 100.12364196777344,
"gamma": 96.38241577148438
} | 2 | CCl | general_inorganic | false | null | 2.1141 | 0.192072 | 0.088503 | false | [
"halide"
] | null |
mp-1214506 | [
"C",
"Br"
] | [
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,
35,
35,
35,
... | 88 | 2 | [
[
0.7247949838638306,
0.6482459902763367,
0.3454839885234833
],
[
0.27520498633384705,
0.35175400972366333,
0.6545159816741943
],
[
0.5357540249824524,
0.7274450063705444,
0.3387089967727661
],
[
0.46424600481987,
0.27255499362945557,
0.6612910032272339
... | {
"a": 12.68963623046875,
"b": 12.980170249938965,
"c": 13.092001914978027,
"alpha": 119.51063537597656,
"beta": 117.37540435791016,
"gamma": 84.86408233642578
} | 2 | C15Br7 | general_inorganic | false | null | 1.2164 | 0.209926 | 0.124029 | false | [
"halide"
] | null |
mp-1214764 | [
"B",
"O"
] | [
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.2503420114517212,
0.0774729996919632,
0.2703700065612793
],
[
0.7496579885482788,
0.922527015209198,
0.7296299934387207
],
[
0.7581220269203186,
0.2518649995326996,
0.04628099873661995
],
[
0.24187800288200378,
0.748134970664978,
0.9537190198898315
]... | {
"a": 6.18941593170166,
"b": 6.578670024871826,
"c": 6.62060022354126,
"alpha": 61.626953125,
"beta": 77.16363525390625,
"gamma": 74.82988739013672
} | 2 | BO3 | hard_negative | false | null | 0 | 0.834056 | -0.91473 | true | [
"oxide",
"metallic"
] | null |
mp-1214889 | [
"Al",
"Re"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75,
75,
75,
75
] | 15 | 2 | [
[
0.7488269209861755,
0.204396054148674,
0.36127641797065735
],
[
0.25117307901382446,
0.7956039309501648,
0.6387235522270203
],
[
0.5349282622337341,
0.8548411726951599,
0.12820978462696075
],
[
0.46507176756858826,
0.14515884220600128,
0.8717902302742004... | {
"a": 5.118585586547852,
"b": 5.167862415313721,
"c": 8.934727668762207,
"alpha": 90.88261413574219,
"beta": 104.81571960449219,
"gamma": 98.99433135986328
} | 2 | Al11Re4 | hard_negative | false | null | 0 | 0 | -0.400965 | true | [
"metallic"
] | null |
mp-1214894 | [
"Al",
"Cr"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | 15 | 2 | [
[
0.8162969946861267,
0.2782459855079651,
0.6302539706230164
],
[
0.1837030053138733,
0.7217540144920349,
0.36974599957466125
],
[
0.15006199479103088,
0.4656830132007599,
0.874875009059906
],
[
0.8499379754066467,
0.5343170166015625,
0.1251250058412552
... | {
"a": 5.099079132080078,
"b": 5.1486430168151855,
"c": 8.959489822387695,
"alpha": 105.71990966796875,
"beta": 89.59568786621094,
"gamma": 100.57772064208984
} | 2 | Al11Cr4 | hard_negative | false | null | 0 | 0.002588 | -0.150564 | true | [
"metallic"
] | null |
mp-1214901 | [
"Al",
"Fe"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26
] | 19 | 2 | [
[
0.2979939579963684,
0.45904067158699036,
0.7028822898864746
],
[
0.7020060420036316,
0.5409592986106873,
0.297117680311203
],
[
0.252396821975708,
0.1140241026878357,
0.29036852717399597
],
[
0.747603178024292,
0.8859758973121643,
0.7096315026283264
],... | {
"a": 4.8451247215271,
"b": 6.3409423828125,
"c": 8.757529258728027,
"alpha": 88.49334716796875,
"beta": 106.05767822265625,
"gamma": 97.15510559082031
} | 2 | Al12Fe7 | hard_negative | false | null | 0 | 0.013503 | -0.313315 | true | [
"metallic"
] | null |
mp-1215015 | [
"B",
"Os"
] | [
5,
5,
76,
76
] | 4 | 2 | [
[
0.4429774880409241,
0.8315525054931641,
0.3274714946746826
],
[
0.5570225119590759,
0.16844749450683594,
0.6725285053253174
],
[
0.27513399720191956,
0.6004415154457092,
0.7785170078277588
],
[
0.7248659729957581,
0.39955851435661316,
0.2214830070734024
... | {
"a": 2.8153295516967773,
"b": 3.9033257961273193,
"c": 4.557294845581055,
"alpha": 105.02750396728516,
"beta": 90.18497467041016,
"gamma": 111.12648010253906
} | 2 | BOs | hard_negative | false | null | 0 | 0.406089 | 0.133734 | true | [
"metallic"
] | null |
mp-1215280 | [
"Se",
"Zr"
] | [
40,
40,
40,
40,
34,
34,
34,
34
] | 8 | 2 | [
[
0.9191769957542419,
0.9194809794425964,
0.7408900260925293
],
[
0.08082299679517746,
0.08051899820566177,
0.2591100037097931
],
[
0.33556801080703735,
0.24001100659370422,
0.5786769986152649
],
[
0.6644319891929626,
0.7599890232086182,
0.4213230013847351... | {
"a": 5.189639091491699,
"b": 6.644667625427246,
"c": 6.693426132202148,
"alpha": 81.7780990600586,
"beta": 67.63842010498047,
"gamma": 68.45075225830078
} | 2 | ZrSe | hard_negative | false | null | 0 | 0.338496 | -1.218656 | true | [
"metallic"
] | null |
mp-1216498 | [
"S",
"V"
] | [
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.8188802003860474,
0.12221945077180862,
0.11772139370441437
],
[
0.18111979961395264,
0.877780556678772,
0.8822786211967468
],
[
0,
0.5,
0.5
],
[
0.6142575144767761,
0.7156643271446228,
0.7304977178573608
],
[
0.38574251532554626,
0.28433567... | {
"a": 5.78974723815918,
"b": 6.658951282501221,
"c": 8.138386726379395,
"alpha": 108.21270751953125,
"beta": 110.15620422363281,
"gamma": 91.00723266601562
} | 2 | V3S5 | hard_negative | false | null | 0 | 0.051154 | -1.218118 | true | [
"sulfide",
"metallic"
] | null |
mp-1217210 | [
"Ti",
"Te"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.5095025897026062,
0.2428264319896698,
0.018487369641661644
],
[
0.8541180491447449,
0.5571880340576172,
0.353512704372406
],
[
0.16196221113204956,
0.8840761780738831,
0.6659568548202515
],
[
0.4904974400997162,
0.7571735978126526,
0.9815126061439514
... | {
"a": 7.51625919342041,
"b": 7.938794136047363,
"c": 9.306154251098633,
"alpha": 90.57254028320312,
"beta": 104.08190155029297,
"gamma": 106.12688446044922
} | 2 | Ti2Te3 | hard_negative | false | null | 0 | 0.003904 | -0.848243 | true | [
"metallic"
] | null |
mp-1217447 | [
"Rh",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 34 | 2 | [
[
0.7957786917686462,
0.5395877361297607,
0.9981146454811096
],
[
0.5935022234916687,
0.34291937947273254,
0.8029459714889526
],
[
0.3883274495601654,
0.14323528110980988,
0.6008059978485107
],
[
0.18701128661632538,
0.9439553022384644,
0.39788469672203064... | {
"a": 8.836506843566895,
"b": 8.971945762634277,
"c": 10.51015853881836,
"alpha": 76.19038391113281,
"beta": 74.37477111816406,
"gamma": 79.0277328491211
} | 2 | Te10Rh7 | hard_negative | false | null | 0 | 0 | -0.438261 | true | [
"metallic"
] | null |
mp-1218680 | [
"Sr",
"Bi"
] | [
38,
38,
38,
38,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 15 | 2 | [
[
0.6513789892196655,
0.058343999087810516,
0.7927240133285522
],
[
0.22659699618816376,
0.9097399711608887,
0.671114981174469
],
[
0.773402988910675,
0.09025999903678894,
0.3288849890232086
],
[
0.3486210107803345,
0.9416559934616089,
0.20727600157260895
... | {
"a": 7.469211101531982,
"b": 9.288797378540039,
"c": 9.68394660949707,
"alpha": 62.09421157836914,
"beta": 71.70368957519531,
"gamma": 79.79548645019531
} | 2 | Sr4Bi11 | hard_negative | false | null | 0 | 0.248824 | -0.292741 | true | [
"metallic"
] | null |
mp-1220184 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.4041709899902344,
0.2950595021247864,
0.3023805022239685
],
[
0.20223599672317505,
0.9059925079345703,
0.9016525149345398
],
[
0,
0.5,
0.5
],
[
0.797764003276825,
0.09400749951601028,
0.0983474999666214
],
[
0.5958290100097656,
0.7049404978... | {
"a": 4.9092206954956055,
"b": 6.3368072509765625,
"c": 6.874284744262695,
"alpha": 110.66372680664062,
"beta": 96.77722930908203,
"gamma": 105.29460906982422
} | 2 | Ni5O11 | hard_negative | false | null | 0 | 0.205983 | -0.557272 | true | [
"oxide",
"metallic"
] | null |
mp-12205 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.6880255937576294,
0.596987247467041,
0.2611130475997925
],
[
0.3119743764400482,
0.40301278233528137,
0.7388869524002075
],
[
0.6818356513977051,
0.5956085920333862,
0.7637287378311157
],
[
0.31816431879997253,
0.4043913781642914,
0.2362712323665619
... | {
"a": 5.594066619873047,
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"c": 7.122686862945557,
"alpha": 64.26957702636719,
"beta": 71.19192504882812,
"gamma": 75.30580139160156
} | 2 | Ti4O7 | hard_negative | false | null | 0 | 0.007957 | -3.408519 | true | [
"oxide",
"metallic"
] | null |
mp-1221177 | [
"Cl",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
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,
... | 94 | 2 | [
[
0.6941739916801453,
0.39759600162506104,
0.5446869730949402
],
[
0.30582600831985474,
0.602403998374939,
0.4553129971027374
],
[
0.9247530102729797,
0.23802399635314941,
0.9274560213088989
],
[
0.07524699717760086,
0.7619760036468506,
0.07254400104284286... | {
"a": 11.153564453125,
"b": 11.165329933166504,
"c": 21.15818977355957,
"alpha": 98.267578125,
"beta": 101.51233673095703,
"gamma": 110.3307876586914
} | 2 | Nd14Cl33 | hard_negative | false | null | 0 | 0.170269 | -2.250579 | true | [
"halide",
"metallic"
] | null |
mp-1221178 | [
"Na",
"Sn"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 76 | 2 | [
[
0.8170391321182251,
0.5950657725334167,
0.4875805377960205
],
[
0.1829608827829361,
0.40493419766426086,
0.5124194622039795
],
[
0.8163498640060425,
0.9036308526992798,
0.012418420054018497
],
[
0.1836501508951187,
0.09636913239955902,
0.9875815510749817... | {
"a": 9.522039413452148,
"b": 13.76693344116211,
"c": 17.988956451416016,
"alpha": 89.69900512695312,
"beta": 89.93865966796875,
"gamma": 89.90941619873047
} | 2 | Na7Sn12 | general_inorganic | false | null | 0.3226 | 0.017746 | -0.187319 | false | null | null |
mp-1221693 | [
"F",
"Mn"
] | [
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 15 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6384345889091492,
0.8022315502166748,
0.5683597326278687
],
[
0.19503794610500336,
0.3080591857433319,
0.06955289840698242
],
[
0.13149437308311462,
0.9894800782203674,
0.... | {
"a": 4.86429500579834,
"b": 5.240001678466797,
"c": 6.956079959869385,
"alpha": 96.30137634277344,
"beta": 90.89535522460938,
"gamma": 89.92731475830078
} | 2 | MnF4 | hard_negative | false | null | 0 | 0.120961 | -2.275572 | true | [
"halide",
"metallic"
] | null |
mp-1221945 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 25 | 2 | [
[
0.9247270226478577,
0.4840010106563568,
0.8180260062217712
],
[
0.42413899302482605,
0.4851999878883362,
0.8181160092353821
],
[
0.5758609771728516,
0.5148000121116638,
0.1818840056657791
],
[
0.07527299970388412,
0.5159990191459656,
0.18197399377822876
... | {
"a": 5.834667205810547,
"b": 7.1634063720703125,
"c": 7.178955554962158,
"alpha": 87.60025787353516,
"beta": 78.36668395996094,
"gamma": 78.1268081665039
} | 2 | Mn8O17 | general_inorganic | false | null | 0.3141 | 0.108687 | -1.64094 | false | [
"oxide"
] | null |
mp-1222372 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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,
8,
8,
8,
8,
8... | 63 | 2 | [
[
0.8180059194564819,
0.20288872718811035,
0.6874648928642273
],
[
0.8176615834236145,
0.40317076444625854,
0.887566864490509
],
[
0.8180235624313354,
0.6033571362495422,
0.08764650672674179
],
[
0.8180373907089233,
0.8036612868309021,
0.2873346507549286
... | {
"a": 8.297378540039062,
"b": 10.1538667678833,
"c": 10.158267974853516,
"alpha": 87.8221435546875,
"beta": 112.36795806884766,
"gamma": 112.33351135253906
} | 2 | Mn20O43 | hard_negative | false | null | 0.052 | 0.14815 | -1.587591 | false | [
"oxide"
] | null |
mp-1224501 | [
"H",
"N"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.6376500129699707,
0.14521299302577972,
0.08905100077390671
],
[
0.3623499870300293,
0.8547869920730591,
0.9109489917755127
],
[
0.1073170006275177,
0.024210000410676003,
0.38741499185562134
],
[
0.8926830291748047,
0.9757900238037109,
0.612585008144378... | {
"a": 4.1728010177612305,
"b": 7.535331726074219,
"c": 10.654756546020508,
"alpha": 107.3315658569336,
"beta": 89.21256256103516,
"gamma": 100.87147521972656
} | 2 | HN | general_inorganic | false | null | 2.8669 | 0.192386 | -0.040226 | false | null | null |
mp-1226086 | [
"Cr",
"Te"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 22 | 2 | [
[
0.6551210284233093,
0.42642301321029663,
0.17354600131511688
],
[
0.9810230135917664,
0.7522770166397095,
0.49945300817489624
],
[
0.3198640048503876,
0.09477200359106064,
0.8246070146560669
],
[
0.6801360249519348,
0.9052280187606812,
0.1753930002450943... | {
"a": 7.519052028656006,
"b": 8.149614334106445,
"c": 9.421740531921387,
"alpha": 89.61199188232422,
"beta": 101.76162719726562,
"gamma": 106.34850311279297
} | 2 | Cr5Te6 | hard_negative | false | null | 0 | 0.057442 | -0.365741 | true | [
"metallic"
] | null |
mp-1226371 | [
"Cr",
"Se"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.830710232257843,
0.3299635946750641,
0.3301661014556885
],
[
0.1692897379398346,
0.6700364351272583,
0.6698338985443115
],
[
0.5269274711608887,
0.7497058510780334,
0.49815040826797485
],
[
0.8434716463088989,
0.0748344287276268,
0.8425112962722778
]... | {
"a": 6.961953639984131,
"b": 7.3063178062438965,
"c": 8.605380058288574,
"alpha": 89.54792022705078,
"beta": 104.11492156982422,
"gamma": 106.18321990966797
} | 2 | Cr2Se3 | hard_negative | false | null | 0 | 0.007459 | -0.802969 | true | [
"metallic"
] | null |
mp-1226578 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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
] | 49 | 2 | [
[
0.2851549983024597,
0.2657189965248108,
0.3154830038547516
],
[
0.7021420001983643,
0.06558100134134293,
0.6974440217018127
],
[
0.8799560070037842,
0.47082099318504333,
0.9125139713287354
],
[
0.475147008895874,
0.6722720265388489,
0.5098410248756409
... | {
"a": 8.881196975708008,
"b": 10.385169982910156,
"c": 10.699416160583496,
"alpha": 80.7342529296875,
"beta": 72.50428771972656,
"gamma": 67.0832748413086
} | 2 | Cr19S30 | hard_negative | false | null | 0 | 0.007985 | -0.973727 | true | [
"sulfide",
"metallic"
] | null |
mp-1237317 | [
"Mg",
"Mn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
25,
25,
25,
25,
25,
25
] | 16 | 2 | [
[
0.25383350253105164,
0.14353099465370178,
0.04155249893665314
],
[
0.2527165114879608,
0.1417810022830963,
0.5486565232276917
],
[
0.23398849368095398,
0.3788610100746155,
0.30250048637390137
],
[
0.2422724962234497,
0.8805909752845764,
0.286280512809753... | {
"a": 4.824532985687256,
"b": 5.930814743041992,
"c": 10.561405181884766,
"alpha": 92.13623046875,
"beta": 91.01116180419922,
"gamma": 91.87057495117188
} | 2 | Mg5Mn3 | hard_negative | false | null | 0 | 0.281986 | 0.281986 | true | [
"metallic"
] | null |
mp-1238909 | [
"Ti",
"Pt"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 55 | 2 | [
[
0.6029170155525208,
0.6516370177268982,
0.3330239951610565
],
[
0.7167699933052063,
0.42896801233291626,
0.3875589966773987
],
[
0.4663110077381134,
0.43137499690055847,
0.27333998680114746
],
[
0.5043240189552307,
0.25518599152565,
0.4562479853630066
... | {
"a": 10.868186950683594,
"b": 11.790144920349121,
"c": 11.985748291015625,
"alpha": 90.74861907958984,
"beta": 90.14350891113281,
"gamma": 94.77182006835938
} | 2 | Ti13Pt42 | hard_negative | false | null | 0 | 0.885869 | 0.000797 | true | [
"metallic"
] | null |
mp-1245393 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.926701009273529,
0.8242670297622681,
0.2487725019454956
],
[
0.07329899817705154,
0.17573300004005432,
0.7512274980545044
],
[
0.6508070230484009,
0.3663400113582611,
0.13446049392223358
],
[
0.3491930067539215,
0.6336600184440613,
0.8655394911766052
... | {
"a": 3.2441654205322266,
"b": 6.3540215492248535,
"c": 6.835995197296143,
"alpha": 88.40187072753906,
"beta": 77.55098724365234,
"gamma": 88.9050064086914
} | 2 | MgO2 | general_inorganic | false | null | 0.4126 | 0.372542 | -1.652998 | false | [
"oxide"
] | null |
mp-1249969 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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,
8,
8,
8,
8,
8... | 60 | 2 | [
[
0.27181270718574524,
0.4993331730365753,
0.7348077297210693
],
[
0.7281872630119324,
0.5006668567657471,
0.2651922404766083
],
[
0.589544415473938,
0.4456446170806885,
0.732629656791687
],
[
0.4104556143283844,
0.5543553829193115,
0.267370343208313
],
... | {
"a": 9.29804801940918,
"b": 11.1334810256958,
"c": 13.001521110534668,
"alpha": 103.36720275878906,
"beta": 107.56189727783203,
"gamma": 92.3046875
} | 2 | SiO2 | general_inorganic | false | null | 5.6645 | 0.023596 | -3.249235 | false | [
"oxide",
"silicate"
] | null |
mp-1271757 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.6670989990234375,
0.8188679814338684,
0.4814249873161316
],
[
0.17361199855804443,
0.5185210108757019,
0.819471001625061
],
[
0.8263880014419556,
0.4814789891242981,
0.18052899837493896
],
[
0.3329010009765625,
0.1811320036649704,
0.5185750126838684
... | {
"a": 2.9329757690429688,
"b": 7.35964822769165,
"c": 7.415134906768799,
"alpha": 88.47769165039062,
"beta": 99.98164367675781,
"gamma": 98.8797607421875
} | 2 | VO2 | general_inorganic | false | null | 0.9501 | 0.10478 | -2.417688 | false | [
"oxide"
] | null |
mp-1272338 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.590740978717804,
0.4606029987335205,
0.2229900062084198
],
[
0.09206599742174149,
0.9617639780044556,
0.7205179929733276
],
[
0.40925899147987366,
0.5393970012664795,
0.7770100235939026
],
[
0.9079340100288391,
0.03823599964380264,
0.27948200702667236
... | {
"a": 5.189060688018799,
"b": 5.702524185180664,
"c": 7.466029167175293,
"alpha": 97.91092681884766,
"beta": 110.14588928222656,
"gamma": 116.5248794555664
} | 2 | V3O5 | general_inorganic | false | null | 1.3118 | 0.007672 | -2.522346 | false | [
"oxide"
] | null |
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