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-611062 | [
"Sb",
"Eu"
] | [
63,
63,
51,
51,
51,
51
] | 6 | 2 | [
[
0.5940172076225281,
0.25,
0.2110321968793869
],
[
0.4059827923774719,
0.75,
0.7889677882194519
],
[
0.9485517740249634,
0.25,
0.8857378959655762
],
[
0.051448240876197815,
0.75,
0.11426211148500443
],
[
0.7899343371391296,
0.75,
0.5111347... | {
"a": 4.681482315063477,
"b": 4.3378143310546875,
"c": 9.069684982299805,
"alpha": 90,
"beta": 103.32891082763672,
"gamma": 90
} | 11 | EuSb2 | hard_negative | false | null | 0 | 0 | -0.843046 | true | [
"metallic"
] | null |
mp-615820 | [
"Pt",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
78,
78,
78,
78
] | 12 | 2 | [
[
0.15235650539398193,
0.75,
0.9195644855499268
],
[
0.3446815013885498,
0.25,
0.4199235141277313
],
[
0.4829005002975464,
0.25,
0.8189985156059265
],
[
0.5170994997024536,
0.75,
0.18100149929523468
],
[
0.9853485226631165,
0.25,
0.68397152... | {
"a": 7.002381324768066,
"b": 4.638927936553955,
"c": 8.974010467529297,
"alpha": 90,
"beta": 91.04681396484375,
"gamma": 90
} | 11 | Pu2Pt | hard_negative | false | null | 0 | 0.307722 | -0.0596 | true | [
"metallic"
] | null |
mp-624668 | [
"Sb",
"Ba"
] | [
56,
56,
51,
51,
51,
51
] | 6 | 2 | [
[
0.5837813019752502,
0.25,
0.7169505953788757
],
[
0.41621872782707214,
0.75,
0.2830493748188019
],
[
0.9583145976066589,
0.25,
0.39926305413246155
],
[
0.041685398668050766,
0.75,
0.6007369160652161
],
[
0.16839340329170227,
0.25,
0.97849... | {
"a": 5.227050304412842,
"b": 4.438897132873535,
"c": 9.642155647277832,
"alpha": 90,
"beta": 101.16969299316406,
"gamma": 90
} | 11 | BaSb2 | hard_negative | false | null | 0 | 0 | -0.850044 | true | [
"metallic"
] | null |
mp-641945 | [
"Sb",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.3377726078033447,
0.75,
0.855152428150177
],
[
0.9518428444862366,
0.25,
0.6351909041404724
],
[
0.6622273921966553,
0.25,
0.1448475569486618
],
[
0.6693630218505859,
0.25,
0.4218795597553253
],
[
0.048157159239053726,
0.75,
0.364809095... | {
"a": 13.235810279846191,
"b": 4.222405910491943,
"c": 14.870136260986328,
"alpha": 90,
"beta": 102.50958251953125,
"gamma": 90
} | 11 | Tb2Sb5 | hard_negative | false | null | 0 | 0.023858 | -0.769582 | true | [
"metallic"
] | null |
mp-644802 | [
"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,
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... | 176 | 2 | [
[
0.42947399616241455,
0.7130290269851685,
0.7899240255355835
],
[
0.7428680062294006,
0.21367399394512177,
0.9137380123138428
],
[
0.676751971244812,
0.6798670291900635,
0.6175379753112793
],
[
0.010638999752700329,
0.6785129904747009,
0.261231005191803
... | {
"a": 9.951921463012695,
"b": 19.970943450927734,
"c": 10.401412010192871,
"alpha": 90,
"beta": 109.1722183227539,
"gamma": 90
} | 11 | C17F5 | general_inorganic | false | null | 1.0567 | 0.299989 | -0.240967 | false | [
"halide"
] | null |
mp-669497 | [
"Cl",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 64 | 2 | [
[
0.5550619959831238,
0.06017399951815605,
0.12479399889707565
],
[
0.9524139761924744,
0.14364999532699585,
0.299032986164093
],
[
0.9903860092163086,
0.75,
0.3181320130825043
],
[
0.5422899723052979,
0.35395801067352295,
0.8049160242080688
],
[
0... | {
"a": 6.668275833129883,
"b": 33.415897369384766,
"c": 6.820729732513428,
"alpha": 90,
"beta": 90.85350799560547,
"gamma": 90
} | 11 | Dy5Cl11 | hard_negative | false | null | 0 | 0.199578 | -2.117357 | true | [
"halide",
"metallic"
] | null |
mp-672389 | [
"Mn",
"Te"
] | [
25,
25,
25,
25,
52,
52,
52,
52
] | 8 | 2 | [
[
0.7014939785003662,
0.75,
0.47519800066947937
],
[
0.8833749890327454,
0.75,
0.8820059895515442
],
[
0.11662500351667404,
0.25,
0.11799400299787521
],
[
0.2985059916973114,
0.25,
0.524802029132843
],
[
0.5022749900817871,
0.25,
0.25080800... | {
"a": 7.147254943847656,
"b": 4.222393989562988,
"c": 7.14853048324585,
"alpha": 90,
"beta": 108.05274963378906,
"gamma": 90
} | 11 | MnTe | hard_negative | false | null | 0 | 0.093564 | -0.517904 | true | [
"metallic"
] | null |
mp-680266 | [
"Br",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
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,
... | 64 | 2 | [
[
0.5323584675788879,
0.5557200312614441,
0.8483439683914185
],
[
0.9787182211875916,
0.8463609218597412,
0.7209066152572632
],
[
0.02128175087273121,
0.3463609218597412,
0.2790934145450592
],
[
0.4676415026187897,
0.4442799985408783,
0.15165604650974274
... | {
"a": 7.039532661437988,
"b": 36.12403869628906,
"c": 7.521256923675537,
"alpha": 90,
"beta": 90.08660125732422,
"gamma": 90
} | 11 | Sm5Br11 | hard_negative | false | null | 0 | 0.174182 | -1.930479 | true | [
"halide",
"metallic"
] | null |
mp-680443 | [
"K",
"Pb"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 52 | 2 | [
[
0.3811269998550415,
0.07320600003004074,
0.21290600299835205
],
[
0.7390769720077515,
0.25,
0.43207699060440063
],
[
0.3811269998550415,
0.42679399251937866,
0.21290600299835205
],
[
0.26092299818992615,
0.75,
0.5679230093955994
],
[
0.0523260012... | {
"a": 9.825483322143555,
"b": 13.468733787536621,
"c": 16.200517654418945,
"alpha": 90,
"beta": 103.19432830810547,
"gamma": 90
} | 11 | K4Pb9 | general_inorganic | false | null | 0.3692 | 0.007497 | -0.231478 | false | null | null |
mp-680463 | [
"Rb",
"Pb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 52 | 2 | [
[
0.87943434715271,
0.75,
0.7939929962158203
],
[
0.38109108805656433,
0.9251502156257629,
0.21468690037727356
],
[
0.6189089417457581,
0.07484976202249527,
0.7853131294250488
],
[
0.050132639706134796,
0.49901899695396423,
0.36819079518318176
],
[
... | {
"a": 9.933908462524414,
"b": 13.49453067779541,
"c": 16.405288696289062,
"alpha": 90,
"beta": 103.00469970703125,
"gamma": 90
} | 11 | Rb4Pb9 | general_inorganic | false | null | 0.3914 | 0 | -0.157726 | false | null | null |
mp-680742 | [
"P",
"Gd"
] | [
64,
64,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.9940497279167175,
0.25,
0.6498816609382629
],
[
0.005950259976089001,
0.75,
0.3501183092594147
],
[
0.3847079575061798,
0.408827543258667,
0.0455467589199543
],
[
0.7094500064849854,
0.5297122001647949,
0.5976709127426147
],
[
0.285891115665435... | {
"a": 4.984470367431641,
"b": 9.455989837646484,
"c": 5.388278007507324,
"alpha": 90,
"beta": 102.34944152832031,
"gamma": 90
} | 11 | GdP5 | hard_negative | false | null | 0 | 0 | -0.621732 | true | [
"metallic"
] | null |
mp-684679 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
] | 38 | 2 | [
[
0.7353467345237732,
0.25,
0.2756110727787018
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.2646532654762268,
0.75,
0.7243889570236206
],
[
0,
0.5,
0
],
[
0.7598360180854797,
0.75,
0.2524394989013672
],
[
0.747961163520813... | {
"a": 7.307078838348389,
"b": 7.3310089111328125,
"c": 10.208780288696289,
"alpha": 90,
"beta": 90.99212646484375,
"gamma": 90
} | 11 | Sb6O13 | general_inorganic | false | null | 1.5408 | 0.024028 | -1.781463 | false | [
"oxide"
] | null |
mp-714921 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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
] | 38 | 2 | [
[
0.6348574757575989,
0.25,
0.5365849733352661
],
[
0.36527350544929504,
0.25,
0.9637429714202881
],
[
0.6347265243530273,
0.75,
0.036256998777389526
],
[
0.36514249444007874,
0.75,
0.4634149968624115
],
[
0.6361464858055115,
0.25,
0.837266... | {
"a": 10.300366401672363,
"b": 3.7432010173797607,
"c": 12.15976619720459,
"alpha": 90,
"beta": 100.8483657836914,
"gamma": 90
} | 11 | V6O13 | hard_negative | false | null | 0 | 0.043116 | -2.393346 | true | [
"oxide",
"metallic"
] | null |
mp-7260 | [
"P",
"S"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
0.285786509513855,
0.75,
0.34705325961112976
],
[
0.714213490486145,
0.25,
0.6529467105865479
],
[
0.8645053505897522,
0.75,
0.7713510990142822
],
[
0.1354946345090866,
0.25,
0.22864893078804016
],
[
0.42297714948654175,
0.8510780334472656,
... | {
"a": 6.492059230804443,
"b": 11.434035301208496,
"c": 6.735987663269043,
"alpha": 90,
"beta": 115.75822448730469,
"gamma": 90
} | 11 | P4S5 | general_inorganic | false | null | 2.5427 | 0.022084 | -0.173069 | false | [
"sulfide"
] | null |
mp-7332 | [
"P",
"Nd"
] | [
60,
60,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.9914871454238892,
0.25,
0.6504539847373962
],
[
0.008512870408594608,
0.75,
0.34954601526260376
],
[
0.7061949968338013,
0.25,
0.09775535017251968
],
[
0.2938050329685211,
0.75,
0.9022446274757385
],
[
0.38617759943008423,
0.410054951906204... | {
"a": 5.061085224151611,
"b": 9.565374374389648,
"c": 5.462862968444824,
"alpha": 90,
"beta": 102.15164947509766,
"gamma": 90
} | 11 | NdP5 | hard_negative | false | null | 0 | 0 | -0.645108 | true | [
"metallic"
] | null |
mp-7459 | [
"Mo",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42
] | 12 | 2 | [
[
0.5809007287025452,
0.75,
0.5986567139625549
],
[
0.41909924149513245,
0.25,
0.40134331583976746
],
[
0.09079383313655853,
0.25,
0.6380586624145508
],
[
0.9092061519622803,
0.75,
0.3619413375854492
],
[
0.5677081942558289,
0.25,
0.8615366... | {
"a": 6.346449375152588,
"b": 3.494215488433838,
"c": 14.866299629211426,
"alpha": 90,
"beta": 92.11646270751953,
"gamma": 90
} | 11 | Te2Mo | hard_negative | false | null | 0 | 0.013889 | -0.293483 | true | [
"metallic"
] | null |
mp-7493 | [
"Ca",
"Sb"
] | [
20,
20,
51,
51,
51,
51
] | 6 | 2 | [
[
0.5907123684883118,
0.75,
0.7122175693511963
],
[
0.4092876613140106,
0.25,
0.2877824604511261
],
[
0.19960832595825195,
0.75,
0.980526864528656
],
[
0.800391674041748,
0.25,
0.019473139196634293
],
[
0.9500104188919067,
0.75,
0.383028298... | {
"a": 4.696732044219971,
"b": 4.270803928375244,
"c": 9.0010404586792,
"alpha": 90,
"beta": 103.02942657470703,
"gamma": 90
} | 11 | CaSb2 | hard_negative | false | null | 0 | 0 | -0.740698 | true | [
"metallic"
] | null |
mp-775907 | [
"O",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.8167931437492371,
0.25,
0.9919469356536865
],
[
0.45570316910743713,
0.25,
0.8839460611343384
],
[
0.8212486505508423,
0.75,
0.780794620513916
],
[
0.18166550993919373,
0.75,
0.7152843475341797
],
[
0.5055417418479919,
0.25,
0.607542216... | {
"a": 8.538516998291016,
"b": 3.4708151817321777,
"c": 14.321135520935059,
"alpha": 90,
"beta": 98.75476837158203,
"gamma": 90
} | 11 | Y2O3 | general_inorganic | false | null | 3.7011 | 0.041839 | -3.912033 | false | [
"oxide"
] | null |
mp-776456 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.8098006844520569,
0.25,
0.9844290018081665
],
[
0.458025187253952,
0.25,
0.8817726969718933
],
[
0.8422466516494751,
0.75,
0.7811020016670227
],
[
0.17429998517036438,
0.75,
0.7233635783195496
],
[
0.5102564096450806,
0.25,
0.6056079268... | {
"a": 7.7107977867126465,
"b": 2.9746413230895996,
"c": 13.240246772766113,
"alpha": 90,
"beta": 99.08963775634766,
"gamma": 90
} | 11 | Ti2O3 | hard_negative | false | null | 0 | 0.047595 | -3.255845 | true | [
"oxide",
"metallic"
] | null |
mp-776630 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.8136839866638184,
0.25,
0.9838989973068237
],
[
0.45168301463127136,
0.25,
0.8878179788589478
],
[
0.8198789954185486,
0.75,
0.7830460071563721
],
[
0.1798499971628189,
0.75,
0.7165549993515015
],
[
0.5007410049438477,
0.25,
0.598900020... | {
"a": 7.645327091217041,
"b": 3.110413074493408,
"c": 13.39487075805664,
"alpha": 90,
"beta": 98.50055694580078,
"gamma": 90
} | 11 | V2O3 | general_inorganic | false | null | 0.9453 | 0.060644 | -2.473904 | false | [
"oxide"
] | null |
mp-782035 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.8260980248451233,
0.25,
0.9721559882164001
],
[
0.4382700026035309,
0.25,
0.8872569799423218
],
[
0.8023790121078491,
0.75,
0.7872670292854309
],
[
0.18682999908924103,
0.75,
0.7023879885673523
],
[
0.4666599929332733,
0.25,
0.587733983... | {
"a": 7.114438056945801,
"b": 2.9137089252471924,
"c": 13.842340469360352,
"alpha": 90,
"beta": 102.87767028808594,
"gamma": 90
} | 11 | Al2O3 | general_inorganic | false | null | 4.9782 | 0.090078 | -3.336473 | false | [
"oxide"
] | null |
mp-826026 | [
"O",
"W"
] | [
74,
74,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.031160999089479446,
0.25,
0.958096981048584
],
[
0.9688389897346497,
0.75,
0.04190300032496452
],
[
0.4913254976272583,
0.75,
0.015766000375151634
],
[
0.5086745023727417,
0.25,
0.9842339754104614
],
[
0,
0.5,
0
],
[
0,
0,
... | {
"a": 3.8802571296691895,
"b": 7.675932884216309,
"c": 3.894196033477783,
"alpha": 90,
"beta": 90.08335876464844,
"gamma": 90
} | 11 | WO3 | general_inorganic | false | null | 1.3702 | 0.007216 | -2.183644 | false | [
"oxide"
] | null |
mp-8357 | [
"Te",
"U"
] | [
92,
92,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0.7139483690261841,
0.25,
0.34604403376579285
],
[
0.2860516309738159,
0.75,
0.6539559960365295
],
[
0.11166846007108688,
0.25,
0.8327786922454834
],
[
0.8883315324783325,
0.75,
0.1672213226556778
],
[
0.7668309807777405,
0.75,
0.56650465... | {
"a": 6.168296813964844,
"b": 4.334664344787598,
"c": 10.553627014160156,
"alpha": 90,
"beta": 98.08280944824219,
"gamma": 90
} | 11 | UTe3 | hard_negative | false | null | 0 | 0.02767 | -0.811493 | true | [
"metallic"
] | null |
mp-849071 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0.7473570108413696,
0.75,
0.7518485188484192
],
[
0.25264298915863037,
0.25,
0.248151496052742
],
[
0.2179500013589859,
0.25,
0.5132834911346436
],
[
0.7353829741477966,
0.75,
0.010286499746143818
],
[
0.7820500135421753,
0.75,
0.48671650... | {
"a": 5.947572231292725,
"b": 3.4432690143585205,
"c": 11.095056533813477,
"alpha": 90,
"beta": 91.234130859375,
"gamma": 90
} | 11 | Cr3S4 | hard_negative | false | null | 0 | 0.021372 | -0.924702 | true | [
"sulfide",
"metallic"
] | null |
mp-849581 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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,
8,
8,
... | 62 | 2 | [
[
0.11918400228023529,
0.25,
0.026698999106884003
],
[
0.724249005317688,
0.75,
0.09084799885749817
],
[
0.46491000056266785,
0.25,
0.061191998422145844
],
[
0.9582509994506836,
0.25,
0.2845360040664673
],
[
0.7005810141563416,
0.75,
0.2542... | {
"a": 10.34576416015625,
"b": 3.6530439853668213,
"c": 21.827285766601562,
"alpha": 90,
"beta": 101.65274047851562,
"gamma": 90
} | 11 | V9O22 | hard_negative | false | null | 0 | 0.039161 | -2.272453 | true | [
"oxide",
"metallic"
] | null |
mp-878 | [
"S",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.5487672686576843,
0.75,
0.1146116703748703
],
[
0.45123276114463806,
0.25,
0.8853883147239685
],
[
0.48676034808158875,
0.75,
0.3991970717906952
],
[
0.5132396221160889,
0.25,
0.6008028984069824
],
[
0.1879444569349289,
0.75,
0.72054386... | {
"a": 10.124679565429688,
"b": 3.9970414638519287,
"c": 17.546911239624023,
"alpha": 90,
"beta": 98.63545227050781,
"gamma": 90
} | 11 | Ho2S3 | general_inorganic | false | null | 1.4613 | 0 | -2.37641 | false | [
"sulfide"
] | null |
mp-9429 | [
"Se",
"U"
] | [
92,
92,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0.7889795899391174,
0.75,
0.16329897940158844
],
[
0.21102042496204376,
0.25,
0.8367010354995728
],
[
0.40866753458976746,
0.75,
0.6713314652442932
],
[
0.5913324952125549,
0.25,
0.3286685645580292
],
[
0.7381340265274048,
0.25,
0.9468807... | {
"a": 5.4402031898498535,
"b": 4.098768711090088,
"c": 9.671891212463379,
"alpha": 90,
"beta": 97.18582916259766,
"gamma": 90
} | 11 | USe3 | hard_negative | false | null | 0 | 0 | -1.286307 | true | [
"metallic"
] | null |
mp-978992 | [
"H",
"Sn"
] | [
50,
50,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 | 2 | [
[
0.7604290246963501,
0.75,
0.5722479820251465
],
[
0.2395710051059723,
0.25,
0.42775198817253113
],
[
0.6295179724693298,
0.75,
0.009665999561548233
],
[
0.6367080211639404,
0.75,
0.13092400133609772
],
[
0.8652849793434143,
0.25,
0.932546... | {
"a": 4.644179821014404,
"b": 4.050111770629883,
"c": 6.213041305541992,
"alpha": 90,
"beta": 92.5335693359375,
"gamma": 90
} | 11 | SnH4 | hard_negative | false | null | 0 | 0.199403 | 0.199403 | true | [
"metallic"
] | null |
mp-979261 | [
"Ti",
"Pd"
] | [
22,
22,
46,
46
] | 4 | 2 | [
[
0.9547891020774841,
0.25,
0.7003275156021118
],
[
0.04521087929606438,
0.75,
0.29967251420021057
],
[
0.5118035674095154,
0.25,
0.18446052074432373
],
[
0.4881964325904846,
0.75,
0.8155394792556763
]
] | {
"a": 2.780785083770752,
"b": 4.557586669921875,
"c": 4.891135215759277,
"alpha": 90,
"beta": 93.02821350097656,
"gamma": 90
} | 11 | TiPd | hard_negative | false | null | 0 | 0.011486 | -0.542538 | true | [
"metallic"
] | null |
mp-9848 | [
"P",
"Pr"
] | [
59,
59,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.990026593208313,
0.25,
0.6495842337608337
],
[
0.009973379783332348,
0.75,
0.35041576623916626
],
[
0.7032819390296936,
0.25,
0.09584493190050125
],
[
0.2967180609703064,
0.75,
0.9041550755500793
],
[
0.3865959346294403,
0.41034531593322754... | {
"a": 5.08836030960083,
"b": 9.60147762298584,
"c": 5.48600435256958,
"alpha": 90,
"beta": 102.14801788330078,
"gamma": 90
} | 11 | PrP5 | hard_negative | false | null | 0 | 0 | -0.640913 | true | [
"metallic"
] | null |
mp-9849 | [
"P",
"Sm"
] | [
62,
62,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.9930688738822937,
0.25,
0.6509851813316345
],
[
0.006931140087544918,
0.75,
0.3490147888660431
],
[
0.7113378643989563,
0.25,
0.10032045096158981
],
[
0.2886621654033661,
0.75,
0.8996795415878296
],
[
0.38589736819267273,
0.4091936051845550... | {
"a": 5.019465923309326,
"b": 9.503955841064453,
"c": 5.419004917144775,
"alpha": 90,
"beta": 102.20436096191406,
"gamma": 90
} | 11 | SmP5 | hard_negative | false | null | 0.0094 | 0 | -0.645205 | false | null | null |
mp-9850 | [
"P",
"Dy"
] | [
66,
66,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.997259795665741,
0.25,
0.6525197625160217
],
[
0.002740229945629835,
0.75,
0.34748023748397827
],
[
0.7194238305091858,
0.25,
0.10606416314840317
],
[
0.2805761992931366,
0.75,
0.8939358592033386
],
[
0.38518112897872925,
0.4079454839229584... | {
"a": 4.958235740661621,
"b": 9.389153480529785,
"c": 5.349501609802246,
"alpha": 90,
"beta": 102.28739929199219,
"gamma": 90
} | 11 | DyP5 | hard_negative | false | null | 0.0937 | 0 | -0.637058 | false | null | null |
mp-9852 | [
"P",
"Tm"
] | [
69,
69,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.9992015361785889,
0.25,
0.6526913642883301
],
[
0.0007984599797055125,
0.75,
0.3473086357116699
],
[
0.7241635322570801,
0.25,
0.1086198017001152
],
[
0.27583643794059753,
0.75,
0.8913801908493042
],
[
0.3847639858722687,
0.4071473479270935... | {
"a": 4.924088001251221,
"b": 9.32144832611084,
"c": 5.310211181640625,
"alpha": 90,
"beta": 102.4085464477539,
"gamma": 90
} | 11 | TmP5 | general_inorganic | false | null | 0.1259 | 0 | -0.616732 | false | null | null |
mp-9853 | [
"P",
"Lu"
] | [
71,
71,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.00005471999975270592,
0.25,
0.6527894139289856
],
[
0.9999452829360962,
0.75,
0.3472105860710144
],
[
0.7263615131378174,
0.25,
0.11024153977632523
],
[
0.2736384868621826,
0.75,
0.8897584676742554
],
[
0.3843695819377899,
0.406679481267929... | {
"a": 4.905782699584961,
"b": 9.27920150756836,
"c": 5.28647518157959,
"alpha": 90,
"beta": 102.49851989746094,
"gamma": 90
} | 11 | LuP5 | general_inorganic | false | null | 0.1367 | 0.008187 | -0.597846 | false | null | null |
mp-9854 | [
"P",
"Y"
] | [
39,
39,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.9967081546783447,
0.25,
0.6526214480400085
],
[
0.0032918399665504694,
0.75,
0.34737855195999146
],
[
0.7188439965248108,
0.25,
0.10638506710529327
],
[
0.2811559736728668,
0.75,
0.8936149477958679
],
[
0.3856646418571472,
0.408040434122085... | {
"a": 4.968643665313721,
"b": 9.40489673614502,
"c": 5.359124183654785,
"alpha": 90,
"beta": 102.27344512939453,
"gamma": 90
} | 11 | YP5 | general_inorganic | false | null | 0.1371 | 0 | -0.639199 | false | null | null |
mp-9920 | [
"S",
"Ti"
] | [
22,
22,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0.7186903357505798,
0.25,
0.35057541728019714
],
[
0.28130969405174255,
0.75,
0.6494245529174805
],
[
0.11700771749019623,
0.25,
0.8190010190010071
],
[
0.8829922676086426,
0.75,
0.18099896609783173
],
[
0.7605335712432861,
0.75,
0.548786... | {
"a": 5.033155918121338,
"b": 3.4165167808532715,
"c": 8.97319507598877,
"alpha": 90,
"beta": 96.83110809326172,
"gamma": 90
} | 11 | TiS3 | general_inorganic | false | null | 0.2261 | 0 | -1.341742 | false | [
"sulfide"
] | null |
mp-9921 | [
"S",
"Zr"
] | [
40,
40,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0.715241551399231,
0.25,
0.348213255405426
],
[
0.28475844860076904,
0.75,
0.651786744594574
],
[
0.12573562562465668,
0.25,
0.8240944147109985
],
[
0.8742643594741821,
0.75,
0.17590558528900146
],
[
0.7621363997459412,
0.75,
0.5527937412... | {
"a": 5.1784844398498535,
"b": 3.6516246795654297,
"c": 9.197888374328613,
"alpha": 90,
"beta": 97.42242431640625,
"gamma": 90
} | 11 | ZrS3 | general_inorganic | false | null | 1.1133 | 0 | -1.574733 | false | [
"sulfide"
] | null |
mp-9983 | [
"Se",
"Ta"
] | [
73,
73,
73,
73,
34,
34,
34,
34,
34,
34
] | 10 | 2 | [
[
0.8868964910507202,
0.25,
0.36702191829681396
],
[
0.11310351639986038,
0.75,
0.632978081703186
],
[
0.675286591053009,
0.25,
0.999012291431427
],
[
0.32471343874931335,
0.75,
0.000987719977274537
],
[
0.271639347076416,
0.25,
0.488055646... | {
"a": 6.6238226890563965,
"b": 3.4256439208984375,
"c": 9.27578353881836,
"alpha": 90,
"beta": 104.45284271240234,
"gamma": 90
} | 11 | Ta2Se3 | hard_negative | false | null | 0 | 0.005319 | -0.842735 | true | [
"metallic"
] | null |
mp-1198478 | [
"N",
"Br"
] | [
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
7,
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7,
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7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 64 | 2 | [
[
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0.3848685026168823,
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],
[
0.6162585020065308,
0.6151314973831177,
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],
[
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],
[
0.11513149738311768,
0.38374149799346924,
0.6826995015144348... | {
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"b": 14.0768404006958,
"c": 8.187292098999023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 110 | BrN3 | general_inorganic | false | null | 2.0113 | 0.490178 | 0.490178 | false | [
"halide"
] | null |
mp-1203368 | [
"Zn",
"As"
] | [
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30,
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30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 160 | 2 | [
[
0.375373512506485,
0.648450493812561,
0.06111549958586693
],
[
0.8753734827041626,
0.851549506187439,
0.06111549958586693
],
[
0.851549506187439,
0.375373512506485,
0.8111155033111572
],
[
0.648450493812561,
0.8753734827041626,
0.8111155033111572
],
... | {
"a": 11.933770179748535,
"b": 11.933770179748535,
"c": 23.966453552246094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 110 | Zn3As2 | general_inorganic | false | null | 0.1464 | 0.002249 | -0.141373 | false | null | null |
mp-1078123 | [
"H",
"Ti"
] | [
22,
22,
22,
22,
1,
1,
1
] | 7 | 2 | [
[
0.2554910182952881,
0.2554910182952881,
0.2597206234931946
],
[
0.7445089817047119,
0.7445089817047119,
0.2597206234931946
],
[
0.7445089817047119,
0.2554910182952881,
0.7402793765068054
],
[
0.2554910182952881,
0.7445089817047119,
0.7402793765068054
]... | {
"a": 4.221109867095947,
"b": 4.221109867095947,
"c": 4.368908882141113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 111 | Ti4H3 | hard_negative | false | null | 0 | 0.041703 | -0.309911 | true | [
"metallic"
] | null |
mp-1095024 | [
"H",
"Ti"
] | [
22,
22,
22,
22,
1,
1,
1,
1,
1
] | 9 | 2 | [
[
0.7435447573661804,
0.25645527243614197,
0.7544347047805786
],
[
0.25645527243614197,
0.7435447573661804,
0.7544347047805786
],
[
0.25645527243614197,
0.25645527243614197,
0.24556531012058258
],
[
0.7435447573661804,
0.7435447573661804,
0.245565310120582... | {
"a": 4.2464399337768555,
"b": 4.2464399337768555,
"c": 4.502307415008545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 111 | Ti4H5 | hard_negative | false | null | 0 | 0.009859 | -0.441571 | true | [
"metallic"
] | null |
mp-1209822 | [
"S",
"Nd"
] | [
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16
] | 11 | 2 | [
[
0.2458295226097107,
0.2458295226097107,
0.27028343081474304
],
[
0.7541704773902893,
0.7541704773902893,
0.27028343081474304
],
[
0.2458295226097107,
0.7541704773902893,
0.7297165393829346
],
[
0.7541704773902893,
0.2458295226097107,
0.7297165393829346
... | {
"a": 5.619140625,
"b": 5.619140625,
"c": 8.069220542907715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 111 | Nd4S7 | hard_negative | false | null | 0 | 0.059381 | -2.124232 | true | [
"sulfide",
"metallic"
] | null |
mp-615138 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.22316250205039978,
0.7768375277519226,
0.2598699927330017
],
[
0.7768375277519226,
0.22316250205039978,
0.2598699927330017
],
[
0.2819114923477173,
... | {
"a": 5.283996105194092,
"b": 5.283996105194092,
"c": 5.260414123535156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 111 | MnF2 | general_inorganic | false | null | 3.283 | 0.054659 | -2.912308 | false | [
"halide"
] | null |
mp-1019086 | [
"C",
"N"
] | [
6,
6,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.15442000329494476,
0.34558001160621643,
0.1607999950647354
],
[
0.34558001160621643,
0.845579981803894,
0.8392000198364258
],
[
0.845579981803894,
0.654420018196106,
0.1607999950647354
],
[
0.654420... | {
"a": 3.312999963760376,
"b": 3.312999963760376,
"c": 4.748000144958496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | CN2 | general_inorganic | false | null | 4.6605 | 0.373986 | 0.373986 | false | null | null |
mp-1281333 | [
"O",
"Cr"
] | [
24,
24,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0,
0.23845049738883972
],
[
0,
0.5,
0.7615494728088379
],
[
0.20170700550079346,
0.7017070055007935,
0.25362348556518555
],
[
0.7982929944992065,
0.29829299449920654,
0.25362348556518555
],
[
0.29829299449920654,
0.20170700550079346,
... | {
"a": 4.471343040466309,
"b": 4.471343040466309,
"c": 2.995176076889038,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | CrO2 | hard_negative | false | null | 0.0147 | 0.005453 | -2.042248 | false | [
"oxide"
] | null |
mp-1546836 | [
"Ca",
"Sb"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 54 | 2 | [
[
0,
0.5,
0.6346690654754639
],
[
0.5,
0,
0.36533093452453613
],
[
0.8692999482154846,
0.6307000517845154,
0.000834774982649833
],
[
0.6307000517845154,
0.13070005178451538,
0.9991652369499207
],
[
0.13070005178451538,
0.3692999482154846,
0... | {
"a": 12.268526077270508,
"b": 12.268526077270508,
"c": 11.3679780960083,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | Ca16Sb11 | hard_negative | false | null | 0 | 0 | -1.203564 | true | [
"metallic"
] | null |
mp-20683 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | 10 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6438167095184326,
0.1438167244195938,
0.7599866390228271
],
[
0.8561832904815674,
0.6438167095184326,
0.24001337587833405
],
[
0.1438167244195938,
0.356183260679245,
0.24001337587833405
],
[
0.35618... | {
"a": 6.325038909912109,
"b": 6.325038909912109,
"c": 4.31788969039917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | Cu3Se2 | hard_negative | false | null | 0 | 0 | -0.18989 | true | [
"metallic"
] | null |
mp-2235359 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.23966799676418304,
0.7396680116653442,
0.030513999983668327
],
[
0.7603319883346558,
0.26033198833465576,
0.030513999983668327
],
[
0.26033198833465576,
0.23966799676418304,
0.9694859981536865
],
[
0.7396680116653442,
0.7603319883346558,
0.969485998153... | {
"a": 7.718553066253662,
"b": 7.718553066253662,
"c": 3.8825600147247314,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | WO3 | general_inorganic | false | null | 1.3106 | 0.006369 | -2.184491 | false | [
"oxide"
] | null |
mp-239 | [
"S",
"Ba"
] | [
56,
56,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.8221208453178406,
0.6778791546821594,
0.47518715262413025
],
[
0.32212087512016296,
0.8221208453178406,
0.5248128175735474
],
[
0,
0.5,
0.2115096002817154
],
[
0.5,
0,
0.7884904146194458
]... | {
"a": 6.9519548416137695,
"b": 6.9519548416137695,
"c": 4.2160115242004395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | BaS3 | general_inorganic | false | null | 1.3913 | 0 | -1.434293 | false | [
"sulfide"
] | null |
mp-31284 | [
"Na",
"Sn"
] | [
11,
11,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.5,
0,
0.7894361019134521
],
[
0,
0.5,
0.21056391298770905
],
[
0.3426382839679718,
0.8426382541656494,
0.18104484677314758
],
[
0.8426382541656494,
0.6573617458343506,
0.81895512342453
],
[
0.1573617160320282,
0.3426382839679718,
0.8189... | {
"a": 6.35206413269043,
"b": 6.35206413269043,
"c": 8.910703659057617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | NaSn5 | hard_negative | false | null | 0 | 0.022533 | -0.071926 | true | [
"metallic"
] | null |
mp-705284 | [
"O",
"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,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 152 | 2 | [
[
0.23315300047397614,
0.1742050051689148,
0.9081339836120605
],
[
0.3257949948310852,
0.26684701442718506,
0.9081339836120605
],
[
0.39701300859451294,
0.5780220031738281,
0.05681600049138069
],
[
0.7883830070495605,
0.5667889714241028,
0.7887510061264038... | {
"a": 27.873065948486328,
"b": 27.873065948486328,
"c": 3.7058510780334473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | W5O14 | hard_negative | false | null | 0 | 0.771047 | -1.395467 | true | [
"oxide",
"metallic"
] | null |
mp-733506 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
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
] | 40 | 2 | [
[
0.5,
0,
0.5784749388694763
],
[
0,
0.5,
0.42152509093284607
],
[
0.576909601688385,
0.29302778840065,
0.4355921745300293
],
[
0.07690960168838501,
0.20697219669818878,
0.5644078254699707
],
[
0.423090398311615,
0.7069721817970276,
0.43559... | {
"a": 12.063485145568848,
"b": 12.063485145568848,
"c": 3.944988965988159,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | WO3 | general_inorganic | false | null | 1.653 | 0.009775 | -2.181086 | false | [
"oxide"
] | null |
mp-7548 | [
"Se",
"Ba"
] | [
56,
56,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.8097497820854187,
0.6902502179145813,
0.4844457507133484
],
[
0.3097497820854187,
0.8097497820854187,
0.5155542492866516
],
[
0,
0.5,
0.17891909182071686
],
[
0.5,
0,
0.8210809230804443
],... | {
"a": 7.385977268218994,
"b": 7.385977268218994,
"c": 4.296751022338867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | BaSe3 | general_inorganic | false | null | 0.926 | 0 | -1.391278 | false | null | null |
mp-8234 | [
"Te",
"Ba"
] | [
56,
56,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.8005639910697937,
0.6994360089302063,
0.492539644241333
],
[
0.3005640208721161,
0.8005639910697937,
0.507460355758667
],
[
0,
0.5,
0.1281406134366989
],
[
0.5,
0,
0.8718593716621399
],
... | {
"a": 8.076637268066406,
"b": 8.076637268066406,
"c": 4.486227512359619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | BaTe3 | general_inorganic | false | null | 0.8198 | 0 | -1.201598 | false | null | null |
mp-1198229 | [
"C",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
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... | 68 | 2 | [
[
0.702485978603363,
0.9069870114326477,
0.4992789924144745
],
[
0.20248599350452423,
0.5930129885673523,
0.0007210000185295939
],
[
0.2975139915943146,
0.09301300346851349,
0.4992789924144745
],
[
0.797514021396637,
0.4069870114326477,
0.00072100001852959... | {
"a": 8.129612922668457,
"b": 8.129612922668457,
"c": 15.393855094909668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 114 | Ho15C19 | hard_negative | false | null | 0 | 0.010654 | -0.317123 | true | [
"metallic"
] | null |
mp-1201082 | [
"C",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
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6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 68 | 2 | [
[
0.7033630013465881,
0.9070760011672974,
0.499426007270813
],
[
0.20336300134658813,
0.5929239988327026,
0.0005740000051446259
],
[
0.29663699865341187,
0.09292399883270264,
0.499426007270813
],
[
0.7966369986534119,
0.40707600116729736,
0.000574000005144... | {
"a": 8.193894386291504,
"b": 8.193894386291504,
"c": 15.5436429977417,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 114 | Y15C19 | hard_negative | false | null | 0 | 0.015344 | -0.287071 | true | [
"metallic"
] | null |
mp-23195 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.7586053609848022,
0.4743562638759613,
0.7641432881355286
],
[
0.24139460921287537,
0.5256437659263611,
0.7641432881355286
],
[
0.4743562638759613,
0.24139460921287537,
0.23585669696331024
],
[
0.5256437659263611,
0.7586053609848022,
0.23585669696331024... | {
"a": 7.839954376220703,
"b": 7.839954376220703,
"c": 5.578773498535156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 114 | Bi2O3 | general_inorganic | false | null | 1.6582 | 0.019472 | -1.622256 | false | [
"oxide"
] | null |
mp-27519 | [
"O",
"Se"
] | [
34,
34,
34,
34,
34,
34,
34,
34,
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 | [
[
0.5111407041549683,
0.27322694659233093,
0.5618962645530701
],
[
0.48885929584503174,
0.7267730236053467,
0.5618962645530701
],
[
0.27322694659233093,
0.48885929584503174,
0.4381037652492523
],
[
0.7267730236053467,
0.5111407041549683,
0.4381037652492523... | {
"a": 9.63558292388916,
"b": 9.63558292388916,
"c": 5.272062301635742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 114 | SeO3 | general_inorganic | false | null | 2.4312 | 0.020287 | -0.874018 | false | [
"oxide"
] | null |
mp-560152 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
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8,
8,
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8,
8,
8,
8,
8,
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8,
8,
8,
8
] | 48 | 2 | [
[
0.07594600319862366,
0.1556520015001297,
0.9892950057983398
],
[
0.19990600645542145,
0.597461998462677,
0.723101019859314
],
[
0.42405399680137634,
0.6556519865989685,
0.5107049942016602
],
[
0.6556519865989685,
0.5759459733963013,
0.48929500579833984
... | {
"a": 11.593485832214355,
"b": 11.593485832214355,
"c": 5.192200183868408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 114 | SiO2 | general_inorganic | false | null | 5.6007 | 0.103626 | -3.169206 | false | [
"oxide",
"silicate"
] | null |
mp-7818 | [
"Se",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
34,
34
] | 10 | 2 | [
[
0.768349826335907,
0.37082749605178833,
0.8444505333900452
],
[
0.8708274960517883,
0.268349826335907,
0.34445053339004517
],
[
0.12917250394821167,
0.731650173664093,
0.34445053339004517
],
[
0.6291725039482117,
0.768349826335907,
0.15554946660995483
... | {
"a": 5.280742645263672,
"b": 5.280742645263672,
"c": 5.688633918762207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 114 | Pd4Se | hard_negative | false | null | 0 | 0 | -0.167827 | true | [
"metallic"
] | null |
mp-7819 | [
"S",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
16,
16
] | 10 | 2 | [
[
0.7681326866149902,
0.3523626923561096,
0.842174232006073
],
[
0.8523626923561096,
0.26813265681266785,
0.342174232006073
],
[
0.14763732254505157,
0.7318673133850098,
0.342174232006073
],
[
0.6476373076438904,
0.7681326866149902,
0.1578257828950882
],... | {
"a": 5.154641151428223,
"b": 5.154641151428223,
"c": 5.628101825714111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 114 | Pd4S | hard_negative | false | null | 0 | 0.002573 | -0.207092 | true | [
"sulfide",
"metallic"
] | null |
mp-1017551 | [
"O",
"Bi"
] | [
83,
83,
8,
8,
8
] | 5 | 2 | [
[
0.5,
0,
0.22251799702644348
],
[
0,
0.5,
0.7774819731712341
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9134490489959717,
"b": 3.9134490489959717,
"c": 5.842644214630127,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Bi2O3 | general_inorganic | false | null | 0.1003 | 0.16864 | -1.473087 | false | [
"oxide"
] | null |
mp-1078935 | [
"B",
"C"
] | [
5,
6,
6,
6,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.11909499764442444
],
[
0.5,
0,
0.8809049725532532
],
[
0,
0.5,
0.6423450112342834
],
[
0.5,
0,
0.35765498876571655
],
[
0.5,
0.5,
0.24207699298858643
],
[
0.5,
... | {
"a": 2.518364906311035,
"b": 2.518364906311035,
"c": 7.494300842285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | BC7 | hard_negative | false | null | 0 | 0.215377 | 0.194975 | true | [
"metallic"
] | null |
mp-1181940 | [
"Cl",
"Cd"
] | [
48,
17,
17
] | 3 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.2311486452817917
],
[
0.5,
0,
0.7688513398170471
]
] | {
"a": 4.077075481414795,
"b": 4.077075481414795,
"c": 5.346555709838867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | CdCl2 | general_inorganic | false | null | 3.1363 | 0.09559 | -1.178926 | false | [
"halide"
] | null |
mp-1216050 | [
"O",
"Y"
] | [
39,
39,
8,
8,
8
] | 5 | 2 | [
[
0.5,
0,
0.7887449860572815
],
[
0,
0.5,
0.2112549990415573
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.8061439990997314,
"b": 3.8061439990997314,
"c": 5.557225227355957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Y2O3 | general_inorganic | false | null | 1.5869 | 0.263512 | -3.69036 | false | [
"oxide"
] | null |
mp-1217048 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
7,
7,
7,
7,
7
] | 13 | 2 | [
[
0,
0,
0.744007408618927
],
[
0.5,
0.5,
0.2413949817419052
],
[
0,
0.5,
0.015564209781587124
],
[
0.5,
0,
0.5142165422439575
],
[
0,
0,
0.255992591381073
],
[
0.5,
0.5,
0.7586050033569336
],
[
0.5,
0,
0.9844... | {
"a": 4.188153266906738,
"b": 4.188153266906738,
"c": 8.595139503479004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Ti8N5 | hard_negative | false | null | 0 | 0.027082 | -1.577474 | true | [
"metallic"
] | null |
mp-1217105 | [
"O",
"Ti"
] | [
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 11 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0.24010400474071503
],
[
0.5,
0,
0.7598959803581238
],
[
0,
0.5,
0.03753200173377991
],
[
0.5,
0,
0.5421440005302429
],
[
0,
0,
0.2894980013370514
],
[
0.5,
0.5,
0.7914659976959229
... | {
"a": 3.782378911972046,
"b": 3.782378911972046,
"c": 9.618633270263672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Ti3O8 | hard_negative | false | null | 0 | 0.377602 | -2.492625 | true | [
"oxide",
"metallic"
] | null |
mp-1217673 | [
"O",
"Tb"
] | [
65,
65,
8,
8,
8
] | 5 | 2 | [
[
0.5,
0,
0.7878919839859009
],
[
0,
0.5,
0.21210800111293793
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.808717966079712,
"b": 3.808717966079712,
"c": 5.5878801345825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Tb2O3 | general_inorganic | false | null | 1.5609 | 0.244561 | -3.73762 | false | [
"oxide"
] | null |
mp-1219167 | [
"O",
"Sm"
] | [
62,
62,
8,
8,
8
] | 5 | 2 | [
[
0.5,
0,
0.7867090106010437
],
[
0,
0.5,
0.2132910043001175
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.8918280601501465,
"b": 3.8918280601501465,
"c": 5.713612079620361,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Sm2O3 | general_inorganic | false | null | 1.7192 | 0.215818 | -3.646134 | false | [
"oxide"
] | null |
mp-1219669 | [
"O",
"Pu"
] | [
94,
94,
8,
8,
8
] | 5 | 2 | [
[
0.5,
0,
0.7661389708518982
],
[
0,
0.5,
0.23386099934577942
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.837773084640503,
"b": 3.837773084640503,
"c": 5.478734016418457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Pu2O3 | hard_negative | false | null | 0 | 0.101382 | -3.203671 | true | [
"oxide",
"metallic"
] | null |
mp-1222421 | [
"Li",
"N"
] | [
3,
3,
3,
7,
7
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.7810829877853394
],
[
0,
0.5,
0.21891699731349945
]
] | {
"a": 3.522589921951294,
"b": 3.522589921951294,
"c": 4.679689884185791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Li3N2 | hard_negative | true | 3 | 0 | 0.684352 | 0.284855 | true | [
"li",
"metallic"
] | null |
mp-1223904 | [
"O",
"Ho"
] | [
67,
67,
8,
8,
8
] | 5 | 2 | [
[
0.5,
0,
0.789126992225647
],
[
0,
0.5,
0.21087299287319183
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.7652649879455566,
"b": 3.7652649879455566,
"c": 5.52315616607666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Ho2O3 | general_inorganic | false | null | 1.517 | 0.262979 | -3.764581 | false | [
"oxide"
] | null |
mp-1224223 | [
"S",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 27 | 2 | [
[
0.7470964193344116,
0.5,
0.8660640716552734
],
[
0.26819923520088196,
0,
0.3775840997695923
],
[
0.25290361046791077,
0.5,
0.8660640716552734
],
[
0.7318007349967957,
0,
0.3775840997695923
],
[
0.5,
0.25290361046791077,
0.1339359134435653... | {
"a": 7.70837926864624,
"b": 7.70837926864624,
"c": 10.91781234741211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | In11S16 | hard_negative | false | null | 0 | 0.016757 | -0.722336 | true | [
"sulfide",
"metallic"
] | null |
mp-1224674 | [
"O",
"Gd"
] | [
64,
64,
8,
8,
8
] | 5 | 2 | [
[
0.5,
0,
0.7851049900054932
],
[
0,
0.5,
0.21489499509334564
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.839169979095459,
"b": 3.839169979095459,
"c": 5.637477874755859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Gd2O3 | general_inorganic | false | null | 1.325 | 0.207025 | -3.688387 | false | [
"oxide"
] | null |
mp-1225275 | [
"O",
"Dy"
] | [
66,
66,
8,
8,
8
] | 5 | 2 | [
[
0.5,
0,
0.7885379791259766
],
[
0,
0.5,
0.21146200597286224
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.7879629135131836,
"b": 3.7879629135131836,
"c": 5.556509017944336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Dy2O3 | general_inorganic | false | null | 1.5409 | 0.253862 | -3.751184 | false | [
"oxide"
] | null |
mp-1225322 | [
"Te",
"Dy"
] | [
66,
66,
66,
66,
52,
52,
52,
52,
52,
52,
52
] | 11 | 2 | [
[
0.5,
0,
0.3614993989467621
],
[
0.5,
0,
0.8712297677993774
],
[
0,
0.5,
0.12877023220062256
],
[
0,
0.5,
0.6385006308555603
],
[
0.5,
0,
0.17942896485328674
],
[
0.5,
0,
0.6897324323654175
],
[
0,
0.5,
0.31... | {
"a": 4.359464645385742,
"b": 4.359464645385742,
"c": 17.57930564880371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Dy4Te7 | hard_negative | false | null | 0 | 0.075508 | -1.452791 | true | [
"metallic"
] | null |
mp-1225508 | [
"Se",
"Er"
] | [
68,
68,
34,
34,
34
] | 5 | 2 | [
[
0.5,
0,
0.7621575593948364
],
[
0,
0.5,
0.23784242570400238
],
[
0,
0.5,
0.8652538061141968
],
[
0.5,
0,
0.13474617898464203
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.920529842376709,
"b": 3.920529842376709,
"c": 8.013795852661133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Er2Se3 | general_inorganic | false | null | 0.2325 | 0.074724 | -2.099129 | false | null | null |
mp-1225731 | [
"S",
"Cu"
] | [
29,
29,
29,
16,
16
] | 5 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.32997000217437744
],
[
0,
0.5,
0.6700299978256226
],
[
0.5,
0,
0.7315809726715088
],
[
0,
0.5,
0.2684189975261688
]
] | {
"a": 3.472507953643799,
"b": 3.472507953643799,
"c": 5.933883190155029,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Cu3S2 | hard_negative | false | null | 0 | 0.091323 | -0.152413 | true | [
"sulfide",
"metallic"
] | null |
mp-2205701 | [
"Te",
"I"
] | [
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0,
0.5,
0.7408661246299744
],
[
0.5,
0,
0.25913384556770325
],
[
0.24366140365600586,
0.5,
0.7121163010597229
],
[
0.7563385963439941,
0.5,
0.7121163010597229
],
[
0,
0.7430376410484314,
0.7807324528694153
],
[
0,
0.2569623589... | {
"a": 12.02904224395752,
"b": 12.02904224395752,
"c": 6.1965460777282715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | TeI7 | hard_negative | false | null | 0 | 0.153321 | 0.066753 | true | [
"halide",
"metallic"
] | null |
mp-28056 | [
"P",
"Rh"
] | [
15,
15,
45,
45,
45
] | 5 | 2 | [
[
0.5,
0,
0.25600603222846985
],
[
0,
0.5,
0.7439939975738525
],
[
0,
0,
0
],
[
0.5,
0,
0.6316150426864624
],
[
0,
0.5,
0.3683849275112152
]
] | {
"a": 3.3475053310394287,
"b": 3.3475053310394287,
"c": 6.203159809112549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | P2Rh3 | hard_negative | false | null | 0 | 0.067675 | -0.737961 | true | [
"metallic"
] | null |
mp-33154 | [
"Ag",
"I"
] | [
47,
53,
53
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0,
0.7777619957923889
],
[
0,
0.5,
0.22223800420761108
]
] | {
"a": 4.2857279777526855,
"b": 4.2857279777526855,
"c": 6.354781150817871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | AgI2 | hard_negative | false | null | 0 | 0.012245 | -0.299595 | true | [
"halide",
"metallic"
] | null |
mp-568838 | [
"I",
"Hg"
] | [
80,
80,
80,
80,
53,
53,
53,
53,
53,
53,
53
] | 11 | 2 | [
[
0.27217599749565125,
0,
0.22995300590991974
],
[
0,
0.7278239727020264,
0.7700470089912415
],
[
0,
0.27217599749565125,
0.7700470089912415
],
[
0.7278239727020264,
0,
0.22995300590991974
],
[
0.25614801049232483,
0.25614801049232483,
0
... | {
"a": 9.51254653930664,
"b": 9.51254653930664,
"c": 6.583887100219727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Hg4I7 | hard_negative | false | null | 0 | 0.077224 | -0.465384 | true | [
"halide",
"metallic"
] | null |
mp-570922 | [
"Mg",
"Cl"
] | [
12,
17,
17
] | 3 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.2349739968776703
],
[
0.5,
0,
0.7650259733200073
]
] | {
"a": 3.9334828853607178,
"b": 3.9334828853607178,
"c": 5.664334774017334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | MgCl2 | general_inorganic | false | null | 4.9801 | 0.083751 | -2.171699 | false | [
"halide"
] | null |
mp-600001 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15 | 2 | [
[
0,
0.26963233947753906,
0.11936938017606735
],
[
0.7303676605224609,
0,
0.880630612373352
],
[
0.26963233947753906,
0,
0.880630612373352
],
[
0,
0.7303676605224609,
0.11936938017606735
],
[
0,
0,
0.5
],
[
0,
0.1917093545198440... | {
"a": 6.911419868469238,
"b": 6.911419868469238,
"c": 6.418514251708984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | SiO2 | general_inorganic | false | null | 5.7968 | 0.036622 | -3.236209 | false | [
"oxide",
"silicate"
] | null |
mp-632311 | [
"H",
"Ta"
] | [
73,
73,
1
] | 3 | 2 | [
[
0.5,
0,
0.7413226366043091
],
[
0,
0.5,
0.2586773931980133
],
[
0,
0,
0
]
] | {
"a": 3.3724355697631836,
"b": 3.3724355697631836,
"c": 3.410111665725708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | Ta2H | hard_negative | false | null | 0 | 0.040393 | -0.136438 | true | [
"metallic"
] | null |
mp-850099 | [
"S",
"Cu"
] | [
29,
16,
16
] | 3 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.16044199466705322
],
[
0.5,
0,
0.8395580053329468
]
] | {
"a": 3.5515379905700684,
"b": 3.5515379905700684,
"c": 4.165616035461426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 115 | CuS2 | hard_negative | false | null | 0 | 0.536854 | 0.351664 | true | [
"sulfide",
"metallic"
] | null |
mp-1105498 | [
"Si",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 20 | 2 | [
[
0.5,
0,
0.13034099340438843
],
[
0.5,
0,
0.6303409934043884
],
[
0,
0.5,
0.8696590065956116
],
[
0,
0.5,
0.3696590065956116
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
... | {
"a": 5.391409873962402,
"b": 5.391409873962402,
"c": 8.431886672973633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Co2Si3 | hard_negative | false | null | 0 | 0.202751 | -0.241067 | true | [
"metallic"
] | null |
mp-1189780 | [
"C",
"Os"
] | [
76,
76,
76,
76,
76,
76,
76,
76,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 2 | [
[
0.5,
0,
0.39489901065826416
],
[
0.5,
0,
0.8948990106582642
],
[
0,
0.5,
0.6051009893417358
],
[
0,
0.5,
0.10510099679231644
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.... | {
"a": 5.017552852630615,
"b": 5.017552852630615,
"c": 7.911563873291016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Os2C3 | general_inorganic | false | null | 0.2375 | 1.224335 | 1.224335 | false | null | null |
mp-1197234 | [
"C",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 36 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.3647480010986328
],
[
0.5,
0.5,
0.8647480010986328
],
[
0.5,
0.5,
0.6352519989013672
],
[
0.5,
0.5,
0.1352519989013672... | {
"a": 5.042396068572998,
"b": 5.042396068572998,
"c": 15.071619033813477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Ir4C5 | general_inorganic | false | null | 0.5691 | 1.032691 | 1.032691 | false | null | null |
mp-1201064 | [
"Ge",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 44 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.37003201246261597
],
[
0.5,
0.5,
0.870032012462616
],
[
0.5,
0.5,
0.629967987537384
],
[
0.5,
0.5,
0.12996800243854523... | {
"a": 6.0233330726623535,
"b": 6.0233330726623535,
"c": 19.18122673034668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Re4Ge7 | general_inorganic | false | null | 0.6991 | 0.040248 | 0.040248 | false | null | null |
mp-1203760 | [
"Si",
"Tc"
] | [
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,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43
] | 44 | 2 | [
[
0.18996098637580872,
0.15145230293273926,
0.38441070914268494
],
[
0.8100389838218689,
0.8485476970672607,
0.38441070914268494
],
[
0.18996098637580872,
0.8485476970672607,
0.8844107389450073
],
[
0.8100389838218689,
0.15145230293273926,
0.88441073894500... | {
"a": 5.742125034332275,
"b": 5.742125034332275,
"c": 18.03504753112793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Si7Tc4 | general_inorganic | false | null | 1.0648 | 0 | -0.553622 | false | null | null |
mp-1207561 | [
"Zr",
"Bi"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
... | 84 | 2 | [
[
0.5,
0.5,
0.18886999785900116
],
[
0.5,
0.5,
0.8111299872398376
],
[
0.5,
0.5,
0.6888700127601624
],
[
0.5,
0.5,
0.31112998723983765
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0.5,
0.4078580141067505
],
[
... | {
"a": 7.0339860916137695,
"b": 7.0339860916137695,
"c": 45.677982330322266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Zr8Bi13 | hard_negative | false | null | 0 | 0 | -0.30392 | true | [
"metallic"
] | null |
mp-20191 | [
"Si",
"Ru"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
44,
44,
44
] | 20 | 2 | [
[
0.828781008720398,
0.828781008720398,
0.75
],
[
0.828781008720398,
0.17121897637844086,
0.25
],
[
0.17121897637844086,
0.828781008720398,
0.25
],
[
0.17121897637844086,
0.17121897637844086,
0.75
],
[
0.20360246300697327,
0.6442224979400635,
... | {
"a": 5.570431232452393,
"b": 5.570431232452393,
"c": 8.864991188049316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Si3Ru2 | general_inorganic | false | null | 0.3774 | 0.027198 | -0.592159 | false | null | null |
mp-30665 | [
"Ga",
"Rh"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 108 | 2 | [
[
0.17166799306869507,
0.17166799306869507,
0.25
],
[
0.17166799306869507,
0.8283320069313049,
0.75
],
[
0.8283320069313049,
0.17166799306869507,
0.75
],
[
0.8283320069313049,
0.8283320069313049,
0.25
],
[
0.3470990061759949,
0.2330690026283264... | {
"a": 5.879876136779785,
"b": 5.879876136779785,
"c": 48.23391342163086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Ga17Rh10 | hard_negative | false | null | 0 | 0 | -0.598492 | true | [
"metallic"
] | null |
mp-510032 | [
"Ge",
"Os"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
76,
76,
76
] | 20 | 2 | [
[
0.21761742234230042,
0.34960243105888367,
0.08527257293462753
],
[
0.34960243105888367,
0.782382607460022,
0.9147274494171143
],
[
0.6503975987434387,
0.21761742234230042,
0.9147274494171143
],
[
0.782382607460022,
0.6503975987434387,
0.08527257293462753... | {
"a": 5.778191566467285,
"b": 5.778191566467285,
"c": 9.302003860473633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Ge3Os2 | general_inorganic | false | null | 1.1521 | 0.012186 | -0.071916 | false | null | null |
mp-541844 | [
"Ge",
"Ir"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 2 | [
[
0.3218642771244049,
0.3218642771244049,
0.25
],
[
0.3218642771244049,
0.6781357526779175,
0.75
],
[
0.6781357526779175,
0.3218642771244049,
0.75
],
[
0.6781357526779175,
0.6781357526779175,
0.25
],
[
0.34093111753463745,
0.19632868468761444,
... | {
"a": 5.648955345153809,
"b": 5.648955345153809,
"c": 18.37100601196289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Ge5Ir4 | general_inorganic | false | null | 0.1279 | 0 | -0.378518 | false | null | null |
mp-561291 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.4612720012664795,
0.7598320245742798,
0.4035399854183197
],
[
0.5387279987335205,
0.7598320245742798,
0.9035400152206421
],
[
0.7598320245742798,
0.5387279987335205,
0.5964599847793579
],
[
0.2401680052280426,
0.4612720012664795,
0.5964599847793579
]... | {
"a": 6.601237773895264,
"b": 6.601237773895264,
"c": 8.138442039489746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | SiO2 | general_inorganic | false | null | 5.2477 | 0.151754 | -3.121078 | false | [
"oxide",
"silicate"
] | null |
mp-680339 | [
"Si",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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
] | 44 | 2 | [
[
0,
0,
0.75
],
[
0,
0.5,
0.30846720933914185
],
[
0.5,
0,
0.19153280556201935
],
[
0.5,
0.5,
0.8697949647903442
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.6302050352096558
],
[
0.5,
0,
0.9349793195724487
],
[
0... | {
"a": 5.456525802612305,
"b": 5.456525802612305,
"c": 17.15003776550293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Mn4Si7 | general_inorganic | false | null | 0.7556 | 0 | -0.283279 | false | null | null |
mp-680677 | [
"Ru",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44,
44,
44,
44,
44
] | 20 | 2 | [
[
0.2216208577156067,
0.34191402792930603,
0.0841284766793251
],
[
0.34191402792930603,
0.2216208577156067,
0.4158715307712555
],
[
0.34191402792930603,
0.7783791422843933,
0.9158715009689331
],
[
0.6580859422683716,
0.2216208577156067,
0.9158715009689331
... | {
"a": 6.204466819763184,
"b": 6.204466819763184,
"c": 9.977832794189453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Sn3Ru2 | hard_negative | false | null | 0 | 0 | -0.14992 | true | [
"metallic"
] | null |
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