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-568404 | [
"Li",
"Al"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
13,
13,
13,
13,
13,
13,
13,
13
] | 26 | 2 | [
[
0.23241084814071655,
0,
0.8414316177368164
],
[
0.3076845407485962,
0,
0.4748289883136749
],
[
0.19231544435024261,
0.5,
0.5251709818840027
],
[
0.0436943843960762,
0.5,
0.32478052377700806
],
[
0.26758915185928345,
0.5,
0.158568382263183... | {
"a": 18.66939353942871,
"b": 4.448272705078125,
"c": 5.362807750701904,
"alpha": 90,
"beta": 105.57276916503906,
"gamma": 90
} | 12 | Li9Al4 | hard_negative | true | 18 | 0 | 0 | -0.168604 | true | [
"li",
"metallic"
] | null |
mp-568746 | [
"Pd",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46
] | 12 | 2 | [
[
0.162168487906456,
0,
0.31617259979248047
],
[
0.3378314971923828,
0.5,
0.6838274002075195
],
[
0.07269652932882309,
0.5,
0.7945326566696167
],
[
0.4273034632205963,
0,
0.2054673582315445
],
[
0.6621685028076172,
0.5,
0.31617259979248047
... | {
"a": 12.84024429321289,
"b": 4.285501480102539,
"c": 5.753219127655029,
"alpha": 90,
"beta": 103.86951446533203,
"gamma": 90
} | 12 | Bi2Pd | hard_negative | false | null | 0 | 0.001186 | -0.198453 | true | [
"metallic"
] | null |
mp-568758 | [
"Br",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 32 | 2 | [
[
0.8275399804115295,
0,
0.0034402399323880672
],
[
0.17246003448963165,
0,
0.996559739112854
],
[
0.8245681524276733,
0,
0.49683472514152527
],
[
0.2919415831565857,
0.5,
0.8504838943481445
],
[
0.7080584168434143,
0.5,
0.14951612055301666... | {
"a": 14.018017768859863,
"b": 4.250432968139648,
"c": 20.75387191772461,
"alpha": 90,
"beta": 107.70912170410156,
"gamma": 90
} | 12 | BiBr | general_inorganic | false | null | 0.7864 | 0.038713 | -0.742962 | false | [
"halide"
] | null |
mp-569141 | [
"Te",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
... | 90 | 2 | [
[
0.7448886036872864,
0,
0.9270821809768677
],
[
0.5321938991546631,
0.5,
0.8363703489303589
],
[
0.9678061008453369,
0,
0.1636296510696411
],
[
0.6728101968765259,
0.5,
0.5649974942207336
],
[
0.5737836956977844,
0,
0.9625345468521118
],... | {
"a": 30.200958251953125,
"b": 3.917243719100952,
"c": 20.956003189086914,
"alpha": 90,
"beta": 102.83455657958984,
"gamma": 90
} | 12 | Lu11Te4 | hard_negative | false | null | 0 | 0 | -0.732502 | true | [
"metallic"
] | null |
mp-569318 | [
"Ni",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 30 | 2 | [
[
0.8738899827003479,
0,
0.6437879800796509
],
[
0,
0,
0
],
[
0.1261100023984909,
0,
0.35621199011802673
],
[
0.3738900125026703,
0.5,
0.6437879800796509
],
[
0.5,
0.5,
0
],
[
0.6261100172996521,
0.5,
0.35621199011802673
]... | {
"a": 4.877427577972412,
"b": 8.43733024597168,
"c": 10.12971305847168,
"alpha": 90,
"beta": 99.2791748046875,
"gamma": 90
} | 12 | PuNi4 | hard_negative | false | null | 0 | 0.009271 | -0.118165 | true | [
"metallic"
] | null |
mp-569410 | [
"P",
"Cl"
] | [
15,
15,
15,
15,
15,
15,
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
] | 36 | 2 | [
[
0.7654718160629272,
0.5,
0.7881423234939575
],
[
0.7345281839370728,
0,
0.2118576467037201
],
[
0.5,
0,
0.5
],
[
0.26547181606292725,
0,
0.7881423234939575
],
[
0.23452818393707275,
0.5,
0.2118576467037201
],
[
0,
0.5,
0.5... | {
"a": 14.855907440185547,
"b": 8.345396041870117,
"c": 9.050060272216797,
"alpha": 90,
"beta": 122.5982437133789,
"gamma": 90
} | 12 | PCl5 | general_inorganic | false | null | 1.7516 | 0 | -0.650811 | false | [
"halide"
] | null |
mp-569766 | [
"Te",
"I"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.6207008957862854,
0.5,
0.821342945098877
],
[
0.7603351473808289,
0,
0.846145749092102
],
[
0.23966485261917114,
0,
0.15385426580905914
],
[
0.3792991042137146,
0.5,
0.17865708470344543
],
[
0.120700903236866,
0,
0.821342945098877
],
... | {
"a": 15.984879493713379,
"b": 4.241311550140381,
"c": 12.58432674407959,
"alpha": 90,
"beta": 129.2825469970703,
"gamma": 90
} | 12 | TeI | general_inorganic | false | null | 0.7871 | 0 | -0.271386 | false | [
"halide"
] | null |
mp-569867 | [
"P",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
0.042700499296188354,
0,
0.7404468059539795
],
[
0.7067404389381409,
0,
0.7768647074699402
],
[
0.29325953125953674,
0,
0.223135307431221
],
[
0.9572994709014893,
0,
0.2595531940460205
],
[
0.5427005290985107,
0.5,
0.7404468059539795
],... | {
"a": 11.535598754882812,
"b": 7.437016010284424,
"c": 8.616545677185059,
"alpha": 90,
"beta": 103.87181854248047,
"gamma": 90
} | 12 | SrP3 | general_inorganic | false | null | 0.378 | 0 | -0.754675 | false | null | null |
mp-570219 | [
"Br",
"In"
] | [
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.5,
0.666595458984375,
0
],
[
0.5,
0.3334045708179474,
0
],
[
0,
0.1665954291820526,
0
],
[
0,
0.833404541015625,
0
],
[
0.7756654620170593,
0,
0.7624359130859375
],
[
0.7516488432884216,
0.8245263695716858,
0.23605798184... | {
"a": 6.8112616539001465,
"b": 11.79299545288086,
"c": 6.907731056213379,
"alpha": 90,
"beta": 108.4817886352539,
"gamma": 90
} | 12 | InBr3 | general_inorganic | false | null | 2.489 | 0 | -1.239028 | false | [
"halide"
] | null |
mp-570325 | [
"Se",
"Au"
] | [
79,
79,
79,
79,
79,
79,
79,
79,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
[
0.9668829441070557,
0,
0.7111174464225769
],
[
0.5331170558929443,
0.5,
0.2888825833797455
],
[
0.6497799158096313,
0,
0.013614130206406116
],
[
0.8502200841903687,
0.5,
0.9863858819007874
],
[
0.4668829143047333,
0.5,
0.7111174464225769
... | {
"a": 12.586103439331055,
"b": 3.7230639457702637,
"c": 8.61906623840332,
"alpha": 90,
"beta": 102.216552734375,
"gamma": 90
} | 12 | AuSe | hard_negative | false | null | 0 | 0.003812 | -0.136407 | true | [
"metallic"
] | null |
mp-570562 | [
"Te",
"Pt"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
78,
78,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0.7654839754104614,
0,
0.2707439959049225
],
[
0.5361620187759399,
0.5,
0.1111920028924942
],
[
0.6488040089607239,
0.5,
0.4270870089530945
],
[
0.7345160245895386,
0.5,
0.7292559742927551
],
[
0.9638379812240601,
0,
0.888808012008667
]... | {
"a": 7.032254219055176,
"b": 4.057712078094482,
"c": 17.729894638061523,
"alpha": 90,
"beta": 97.33820343017578,
"gamma": 90
} | 12 | Te3Pt2 | hard_negative | false | null | 0 | 0.004561 | -0.432371 | true | [
"metallic"
] | null |
mp-570629 | [
"Ru",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.7501378059387207,
0.8650132417678833,
0.8419001698493958
],
[
0.3525973856449127,
0,
0.7288821339607239
],
[
0.2498621642589569,
0.1349867433309555,
0.15809983015060425
],
[
0.2498621642589569,
0.8650132417678833,
0.15809983015060425
],
[
0.5,
... | {
"a": 8.602869033813477,
"b": 13.263675689697266,
"c": 5.924753189086914,
"alpha": 90,
"beta": 114.95745849609375,
"gamma": 90
} | 12 | Ce4Ru3 | hard_negative | false | null | 0 | 0 | -0.371324 | true | [
"metallic"
] | null |
mp-570920 | [
"Fe",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 44 | 2 | [
[
0.17847800254821777,
0.5,
0.6550300121307373
],
[
0.9619020223617554,
0.19648000597953796,
0.7949129939079285
],
[
0.36887699365615845,
0.5,
0.40140199661254883
],
[
0.03809799998998642,
0.8035200238227844,
0.20508700609207153
],
[
0.961902022361... | {
"a": 10.039558410644531,
"b": 7.917798042297363,
"c": 7.688784599304199,
"alpha": 90,
"beta": 108.38477325439453,
"gamma": 90
} | 12 | Ga5Fe6 | hard_negative | false | null | 0 | 0.031207 | -0.146218 | true | [
"metallic"
] | null |
mp-571060 | [
"In",
"Pt"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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
] | 44 | 2 | [
[
0.7031139731407166,
0,
0.16809600591659546
],
[
0.5390934944152832,
0.7138044834136963,
0.310575008392334
],
[
0.17757399380207062,
0,
0.11760900169610977
],
[
0.3224259912967682,
0.5,
0.8823909759521484
],
[
0.5,
0,
0.5
],
[
0.79... | {
"a": 11.359950065612793,
"b": 8.98603630065918,
"c": 9.643714904785156,
"alpha": 90,
"beta": 125.43199920654297,
"gamma": 90
} | 12 | In9Pt13 | hard_negative | false | null | 0 | 0.049124 | -0.535437 | true | [
"metallic"
] | null |
mp-571247 | [
"Al",
"Mo"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42,
42,
42,
42,
42,
42,
42
] | 32 | 2 | [
[
0.3111088275909424,
0,
0.5200907588005066
],
[
0.312315970659256,
0,
0.030179694294929504
],
[
0.3124748766422272,
0.5,
0.7793979644775391
],
[
0.1888911873102188,
0.5,
0.4799092411994934
],
[
0.43441182374954224,
0.5,
0.5797048211097717
... | {
"a": 16.363765716552734,
"b": 3.582542896270752,
"c": 8.339723587036133,
"alpha": 90,
"beta": 102.01969146728516,
"gamma": 90
} | 12 | Al3Mo | hard_negative | false | null | 0 | 0 | -0.363495 | true | [
"metallic"
] | null |
mp-571256 | [
"Cl",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
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,
17,
17,
17,
17,
17,
17,
17,
17,
... | 72 | 2 | [
[
0.5,
0.39276787638664246,
0
],
[
0.5,
0.6072320938110352,
0
],
[
0.33313170075416565,
0.10710543394088745,
0.43390315771102905
],
[
0.6668683290481567,
0.8928945660591125,
0.566096842288971
],
[
0.6668683290481567,
0.10710543394088745,
0.... | {
"a": 17.62044334411621,
"b": 17.89052963256836,
"c": 6.189085960388184,
"alpha": 90,
"beta": 96.00431060791016,
"gamma": 90
} | 12 | MoCl5 | hard_negative | false | null | 0 | 0.00019 | -0.935718 | true | [
"halide",
"metallic"
] | null |
mp-571258 | [
"I",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 26 | 2 | [
[
0.8676980137825012,
0,
0.446821004152298
],
[
0.18771299719810486,
0.5,
0.3759410083293915
],
[
0.736644983291626,
0.5,
0.1940850019454956
],
[
0.8122869729995728,
0.5,
0.6240590214729309
],
[
0.26335498690605164,
0.5,
0.8059149980545044
... | {
"a": 22.079301834106445,
"b": 3.9507219791412354,
"c": 12.471673011779785,
"alpha": 90,
"beta": 122.3297119140625,
"gamma": 90
} | 12 | Er6I7 | hard_negative | false | null | 0 | 0.082768 | -1.085636 | true | [
"halide",
"metallic"
] | null |
mp-571377 | [
"Cl",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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,
17,
17,
17
] | 48 | 2 | [
[
0.817592978477478,
0.15955199301242828,
0.33452001214027405
],
[
0.18240700662136078,
0.8404480218887329,
0.6654800176620483
],
[
0.5,
0.8405539989471436,
0
],
[
0.18240700662136078,
0.15955199301242828,
0.6654800176620483
],
[
0.5,
0.1594460... | {
"a": 6.131773948669434,
"b": 10.542686462402344,
"c": 19.337942123413086,
"alpha": 90,
"beta": 90.25081634521484,
"gamma": 90
} | 12 | TiCl3 | hard_negative | false | null | 0 | 0.025327 | -1.781855 | true | [
"halide",
"metallic"
] | null |
mp-573 | [
"Ni",
"Se"
] | [
28,
28,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
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0
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"alpha": 90,
"beta": 119.98692321777344,
"gamma": 90
} | 12 | Ni3Se4 | hard_negative | false | null | 0 | 0.045997 | -0.31333 | true | [
"metallic"
] | null |
mp-573810 | [
"Te",
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] | [
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52,
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52,
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52
] | 28 | 2 | [
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | U2Te5 | hard_negative | false | null | 0 | 0.045638 | -0.896093 | true | [
"metallic"
] | null |
mp-580931 | [
"Mg",
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30
] | 48 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | MgZn5 | hard_negative | false | null | 0 | 0.03014 | -0.037179 | true | [
"metallic"
] | null |
mp-583168 | [
"Na",
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50,
50,
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50,
50,
50,
50,
50,
50,
50
] | 48 | 2 | [
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[
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[
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"alpha": 90,
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} | 12 | NaSn2 | hard_negative | false | null | 0 | 0 | -0.188917 | true | [
"metallic"
] | null |
mp-583234 | [
"I",
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53
] | 40 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 12 | Bi4I | hard_negative | false | null | 0 | 0.042504 | -0.161866 | true | [
"halide",
"metallic"
] | null |
mp-583740 | [
"P",
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] | 44 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Zr7P4 | hard_negative | false | null | 0 | 0 | -1.167079 | true | [
"metallic"
] | null |
mp-601823 | [
"Te",
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] | [
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52,
52,
52,
52,
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52,
52,
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52
] | 18 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | TaTe2 | hard_negative | false | null | 0 | 0.002648 | -0.638465 | true | [
"metallic"
] | null |
mp-615993 | [
"O",
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... | 84 | 2 | [
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"alpha": 90,
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} | 12 | SiO2 | general_inorganic | false | null | 5.5053 | 0.017484 | -3.255347 | false | [
"oxide",
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] | null |
mp-618813 | [
"Br",
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35,
35,
35,
35,
35,
35,
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35
] | 20 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 12 | Gd2Br3 | general_inorganic | false | null | 0.2295 | 0.007979 | -1.846708 | false | [
"halide"
] | null |
mp-632413 | [
"Cl",
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27,
17,
17,
17,
17
] | 6 | 2 | [
[
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"alpha": 90,
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"gamma": 90
} | 12 | CoCl2 | hard_negative | false | null | 0.0628 | 0.198272 | -0.744497 | false | [
"halide"
] | null |
mp-634867 | [
"F",
"Ti"
] | [
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22,
9,
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9,
9,
9,
9
] | 8 | 2 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 12 | TiF3 | hard_negative | false | null | 0 | 1.266777 | -2.402768 | true | [
"halide",
"metallic"
] | null |
mp-636946 | [
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] | 44 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 12 | Fe6Ge5 | hard_negative | false | null | 0 | 0.036683 | -0.091742 | true | [
"metallic"
] | null |
mp-637631 | [
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... | 74 | 2 | [
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[
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]... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Tm15S22 | hard_negative | false | null | 0 | 0.063603 | -2.311359 | true | [
"sulfide",
"metallic"
] | null |
mp-638253 | [
"In",
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] | 20 | 2 | [
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | EuIn4 | hard_negative | false | null | 0 | 0.032856 | -0.255493 | true | [
"metallic"
] | null |
mp-641509 | [
"Ni",
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] | 44 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | In9Ni13 | hard_negative | false | null | 0 | 0.061797 | -0.112644 | true | [
"metallic"
] | null |
mp-642644 | [
"H",
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] | [
23,
23,
23,
23,
1,
1
] | 6 | 2 | [
[
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[
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[
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]... | {
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"alpha": 90,
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"gamma": 90
} | 12 | V2H | hard_negative | false | null | 0 | 0.000055 | -0.170593 | true | [
"metallic"
] | null |
mp-643084 | [
"O",
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] | 30 | 2 | [
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[
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]... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Gd2O3 | general_inorganic | false | null | 2.9057 | 0.02129 | -3.874122 | false | [
"oxide"
] | null |
mp-643542 | [
"Ca",
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] | [
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] | 6 | 2 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 12 | CaGe2 | hard_negative | false | null | 0 | 0.097875 | -0.457566 | true | [
"metallic"
] | null |
mp-644514 | [
"O",
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] | 18 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | MnO2 | general_inorganic | false | null | 0.541 | 0 | -1.822528 | false | [
"oxide"
] | null |
mp-646039 | [
"Cu",
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... | 68 | 2 | [
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[
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"alpha": 90,
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} | 12 | In7Cu10 | hard_negative | false | null | 0 | 0 | -0.043822 | true | [
"metallic"
] | null |
mp-647924 | [
"O",
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] | 30 | 2 | [
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... | {
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"alpha": 90,
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} | 12 | Eu2O3 | hard_negative | false | null | 0 | 0.011705 | -3.433468 | true | [
"oxide",
"metallic"
] | null |
mp-654801 | [
"O",
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] | [
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29,
8,
8,
8,
8
] | 6 | 2 | [
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[
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0.9837589859962463... | {
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"alpha": 90,
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"gamma": 90
} | 12 | CuO2 | hard_negative | false | null | 0.0728 | 0.309637 | -0.400261 | false | [
"oxide"
] | null |
mp-655547 | [
"O",
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82,
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8,
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8,
8,
8,
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8,
8
] | 20 | 2 | [
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[
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0.10894... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Pb2O3 | hard_negative | false | null | 0 | 0.209385 | -1.193395 | true | [
"oxide",
"metallic"
] | null |
mp-662804 | [
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... | 124 | 2 | [
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[
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"alpha": 90,
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} | 12 | Sm10Pd21 | hard_negative | false | null | 0 | 0 | -0.875452 | true | [
"metallic"
] | null |
mp-676024 | [
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... | 74 | 2 | [
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[
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"alpha": 90,
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} | 12 | Li27Sb10 | hard_negative | true | 54 | 0 | 0.021027 | -0.712865 | true | [
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mp-676620 | [
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... | 74 | 2 | [
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[
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"alpha": 90,
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} | 12 | Li27As10 | hard_negative | true | 54 | 0 | 0.025484 | -0.795233 | true | [
"li",
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] | null |
mp-679962 | [
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... | 88 | 2 | [
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} | 12 | Ti8Se3 | hard_negative | false | null | 0 | 0.005985 | -0.803441 | true | [
"metallic"
] | null |
mp-680204 | [
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8,... | 132 | 2 | [
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[
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} | 12 | SiO2 | general_inorganic | false | null | 5.6096 | 0.013951 | -3.258881 | false | [
"oxide",
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] | null |
mp-680850 | [
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... | 88 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Ti8S3 | hard_negative | false | null | 0 | 0.007597 | -1.01881 | true | [
"sulfide",
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] | null |
mp-684711 | [
"S",
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... | 70 | 2 | [
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... | {
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"alpha": 90,
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} | 12 | Zr3S4 | hard_negative | false | null | 0 | 0.683335 | -1.177446 | true | [
"sulfide",
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] | null |
mp-684934 | [
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] | 32 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 12 | U5O11 | hard_negative | false | null | 0 | 0.123963 | -3.612469 | true | [
"oxide",
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] | null |
mp-684969 | [
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16,
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] | 20 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 12 | Sc2S3 | general_inorganic | false | null | 0.928 | 0.00369 | -2.167943 | false | [
"sulfide"
] | null |
mp-685047 | [
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... | 126 | 2 | [
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... | {
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"alpha": 90,
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} | 12 | V23Se40 | hard_negative | false | null | 0 | 0.03251 | -0.869185 | true | [
"metallic"
] | null |
mp-690772 | [
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] | 26 | 2 | [
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[
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"alpha": 90,
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} | 12 | V5S8 | hard_negative | false | null | 0 | 0.037621 | -1.247409 | true | [
"sulfide",
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] | null |
mp-6950 | [
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51,
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] | 16 | 2 | [
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[
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0... | {
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"alpha": 90,
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} | 12 | BaSb3 | hard_negative | false | null | 0 | 0.090126 | -0.547406 | true | [
"metallic"
] | null |
mp-696673 | [
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24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 2 | [
[
0,
0.5,
0
],
[
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0.25,
0.5
],
[
0.75,
0.75,
0.5
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[
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0.5
],
[
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[
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[
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0,
0.010890999... | {
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"c": 8.796863555908203,
"alpha": 90,
"beta": 132.57676696777344,
"gamma": 90
} | 12 | Cr7Se8 | hard_negative | false | null | 0 | 0.064717 | -0.655663 | true | [
"metallic"
] | null |
mp-7048 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.09047208726406097,
0,
0.7956463098526001
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[
0.40952789783477783,
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0.2043536901473999
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[
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0.682537853717804
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0.31746211647987366
],
[
0.5904721021652222,
0.5,
0.7956463098526001
... | {
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"c": 5.6151556968688965,
"alpha": 90,
"beta": 104.06324768066406,
"gamma": 90
} | 12 | Al2O3 | general_inorganic | false | null | 4.4553 | 0.01716 | -3.409391 | false | [
"oxide"
] | null |
mp-714883 | [
"O",
"Mo"
] | [
42,
42,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
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[
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0
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[
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0,
0.20977899432182312
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[
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0.7902209758758545
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[
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0.20977899432182312
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[
0.7646099925041199,
0.5,
0.7902209758758545
... | {
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"c": 5.072248935699463,
"alpha": 90,
"beta": 112.77714538574219,
"gamma": 90
} | 12 | MoO2 | general_inorganic | false | null | 0.9817 | 0.209948 | -1.811608 | false | [
"oxide"
] | null |
mp-714944 | [
"O",
"V"
] | [
23,
23,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
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[
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0.5,
0
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[
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0,
0.7989199757575989
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[
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0.20107999444007874
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[
0.7616710066795349,
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[
0.2383289933204651,
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0.20107999444007874
]... | {
"a": 5.0241498947143555,
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"c": 5.048022747039795,
"alpha": 90,
"beta": 107.9162826538086,
"gamma": 90
} | 12 | VO2 | general_inorganic | false | null | 1.0677 | 0.180323 | -2.342145 | false | [
"oxide"
] | null |
mp-715614 | [
"O",
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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0.5,
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],
[
0.2490829974412918,
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0.49451199173927307
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[
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0
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[
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],
[
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0.2494570016860962,
0.5
],
[
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"c": 5.049539089202881,
"alpha": 90,
"beta": 104.99092102050781,
"gamma": 90
} | 12 | Fe3O4 | hard_negative | false | null | 0 | 0.465722 | -1.17692 | true | [
"oxide",
"metallic"
] | null |
mp-720166 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
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0.6266710162162781
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[
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0.3733290135860443
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[
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[
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],
[
0,
0,
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[
0.8877869844436646,
... | {
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"c": 5.362754821777344,
"alpha": 90,
"beta": 97.32965850830078,
"gamma": 90
} | 12 | V2O5 | general_inorganic | false | null | 1.3794 | 0.127544 | -2.161478 | false | [
"oxide"
] | null |
mp-726184 | [
"S",
"Pb"
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | 8 | 2 | [
[
0.767573356628418,
0,
0.08622603118419647
],
[
0.23242662847042084,
0,
0.9137739539146423
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[
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0.08622603118419647
],
[
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0.5,
0.9137739539146423
],
[
0.2660050690174103,
0,
0.07484348863363266
... | {
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"alpha": 90,
"beta": 94.38465118408203,
"gamma": 90
} | 12 | PbS | general_inorganic | false | null | 1.7194 | 0.058973 | -0.725077 | false | [
"sulfide"
] | null |
mp-7281 | [
"Ni",
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66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
28,
28,
28,
28,
28,
28,
28,
28
] | 20 | 2 | [
[
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[
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0.36379802227020264
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[
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[
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0.6740217208862305
],
[
0.13121940195560455,
0,
0.998131334781646... | {
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"c": 9.53261947631836,
"alpha": 90,
"beta": 104.99129486083984,
"gamma": 90
} | 12 | Dy3Ni2 | hard_negative | false | null | 0 | 0 | -0.35884 | true | [
"metallic"
] | null |
mp-7291 | [
"P",
"Cr"
] | [
24,
24,
24,
24,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
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[
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0.7048390507698059
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[
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],
[
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0.5,
0.7048390507698059
],
[
0.6445000767707825,
0.5,
0.02891623973846435... | {
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"c": 7.051204204559326,
"alpha": 90,
"beta": 119.42727661132812,
"gamma": 90
} | 12 | CrP2 | hard_negative | false | null | 0 | 0.001483 | -0.326076 | true | [
"metallic"
] | null |
mp-731864 | [
"O",
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8,
8,
8,
8,
8,
8,
8,
8,
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8,... | 76 | 2 | [
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[
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[
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"c": 10.232698440551758,
"alpha": 90,
"beta": 104.17618560791016,
"gamma": 90
} | 12 | Si6O13 | hard_negative | false | null | 0.0088 | 0.199692 | -2.900885 | false | [
"oxide",
"silicate"
] | null |
mp-753593 | [
"O",
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22,
22,
22,
22,
22,
22,
22,
22,
22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 46 | 2 | [
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[
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],
[
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],
[
0.8834207057952881,
0.5,
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... | {
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"c": 12.073163986206055,
"alpha": 90,
"beta": 94.30882263183594,
"gamma": 90
} | 12 | Ti10O13 | hard_negative | false | null | 0 | 0.028243 | -3.137637 | true | [
"oxide",
"metallic"
] | null |
mp-754698 | [
"O",
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] | [
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41,
41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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[
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0.5,
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[
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[
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],
[
0.910692572593689,
0,
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]... | {
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"c": 6.897191047668457,
"alpha": 90,
"beta": 111.53752136230469,
"gamma": 90
} | 12 | NbO2 | hard_negative | false | null | 0 | 0.052645 | -2.844983 | true | [
"oxide",
"metallic"
] | null |
mp-754800 | [
"O",
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28,
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8,
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8,
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8,
8,
8,
8,
8,
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8,
8,
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8
] | 28 | 2 | [
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[
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[
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[
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],
[
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],
... | {
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"c": 5.0944671630859375,
"alpha": 90,
"beta": 92.14540100097656,
"gamma": 90
} | 12 | Ni3O4 | hard_negative | false | null | 0 | 0.041207 | -1.005543 | true | [
"oxide",
"metallic"
] | null |
mp-754806 | [
"O",
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28,
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28,
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28,
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28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
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[
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0
],
[
0.5,
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0.5
],
[
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0.5
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[
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0
],
[
0,
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],
[
0,
0.6604310870170593,
0
],
[
0,
... | {
"a": 5.081765651702881,
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"c": 5.056003093719482,
"alpha": 90,
"beta": 110.63133239746094,
"gamma": 90
} | 12 | Ni5O6 | hard_negative | false | null | 0 | 0.040715 | -1.068339 | true | [
"oxide",
"metallic"
] | null |
mp-755411 | [
"O",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 36 | 2 | [
[
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[
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[
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],
[
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... | {
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"c": 5.654805660247803,
"alpha": 90,
"beta": 93.64385986328125,
"gamma": 90
} | 12 | VO2 | general_inorganic | false | null | 0.2551 | 0.104686 | -2.417783 | false | [
"oxide"
] | null |
mp-755769 | [
"O",
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40,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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[
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0.5,
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[
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[
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[
0.8989774584770203,
0,
0.7882500290870667... | {
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"c": 7.056740760803223,
"alpha": 90,
"beta": 107.11190032958984,
"gamma": 90
} | 12 | ZrO2 | general_inorganic | false | null | 4.1946 | 0.091112 | -3.722506 | false | [
"oxide"
] | null |
mp-758601 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.5,
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0.5
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[
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[
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[
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[
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],
[
0.3360370099544525,
0.6864... | {
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"c": 4.771702766418457,
"alpha": 90,
"beta": 90.83250427246094,
"gamma": 90
} | 12 | MnF3 | general_inorganic | false | null | 1.3373 | 0.091778 | -2.673053 | false | [
"halide"
] | null |
mp-758933 | [
"B",
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5,
5,
5,
5,
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5... | 108 | 2 | [
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[
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[
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],
[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | B8O | general_inorganic | false | null | 2.3536 | 0.025976 | -0.600347 | false | [
"oxide"
] | null |
mp-7598 | [
"As",
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] | [
41,
41,
41,
41,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
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],
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],
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],
[
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0,
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],
[
0.1406179666519165,
0,
0.528663694858551
... | {
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"c": 7.856917858123779,
"alpha": 90,
"beta": 119.4749526977539,
"gamma": 90
} | 12 | NbAs2 | hard_negative | false | null | 0 | 0 | -0.51909 | true | [
"metallic"
] | null |
mp-773019 | [
"O",
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 82 | 2 | [
[
0.43750399351119995,
0.5,
0.9137679934501648
],
[
0.3512290120124817,
0.5,
0.656836986541748
],
[
0.32150301337242126,
0.5,
0.9733530282974243
],
[
0.19753700494766235,
0.5,
0.7926110029220581
],
[
0.10792899876832962,
0.5,
0.532145977020... | {
"a": 28.450910568237305,
"b": 3.6711080074310303,
"c": 10.32680892944336,
"alpha": 90,
"beta": 102.33229064941406,
"gamma": 90
} | 12 | V12O29 | general_inorganic | false | null | 0.5418 | 0.039494 | -2.283691 | false | [
"oxide"
] | null |
mp-776603 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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... | 94 | 2 | [
[
0.9972389936447144,
0.7495930194854736,
0.24953849613666534
],
[
0.75,
0.75,
0.5
],
[
0.7522605061531067,
0,
0.7502394914627075
],
[
0.49723899364471436,
0.7504069805145264,
0.24953849613666534
],
[
0.1234235018491745,
0,
0.37480750679969... | {
"a": 10.067647933959961,
"b": 5.8171515464782715,
"c": 19.369319915771484,
"alpha": 90,
"beta": 100.49076080322266,
"gamma": 90
} | 12 | Mn15O32 | hard_negative | false | null | 0.0346 | 0.137691 | -1.607282 | false | [
"oxide"
] | null |
mp-777698 | [
"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 | [
[
0.46664199233055115,
0.5,
0.18448950350284576
],
[
0.34936851263046265,
0,
0.5047734975814819
],
[
0.3145520091056824,
0,
0.8677464723587036
],
[
0.18544800579547882,
0.5,
0.132253497838974
],
[
0.15063150227069855,
0.5,
0.495226502418518... | {
"a": 13.619807243347168,
"b": 3.0817630290985107,
"c": 7.621469497680664,
"alpha": 90,
"beta": 98.84326934814453,
"gamma": 90
} | 12 | V2O3 | hard_negative | false | null | 0 | 0.083403 | -2.451144 | true | [
"oxide",
"metallic"
] | null |
mp-7808 | [
"P",
"Ba"
] | [
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0.6738549470901489,
0.5,
0.31542423367500305
],
[
0.3261450231075287,
0.5,
0.6845757961273193
],
[
0.1738549768924713,
0,
0.31542423367500305
],
[
0.8261450529098511,
0,
0.6845757961273193
],
[
0.9095786213874817,
0.5,
0.02374969050288200... | {
"a": 11.800054550170898,
"b": 7.733858585357666,
"c": 4.787662982940674,
"alpha": 90,
"beta": 112.48625946044922,
"gamma": 90
} | 12 | BaP3 | general_inorganic | false | null | 0.5735 | 0 | -0.664595 | false | null | null |
mp-826024 | [
"O",
"V"
] | [
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
] | 32 | 2 | [
[
0.575639009475708,
0.5,
0.13702400028705597
],
[
0.924360990524292,
0,
0.8629760146141052
],
[
0.7835670113563538,
0,
0.1386210024356842
],
[
0.7164329886436462,
0.5,
0.8613790273666382
],
[
0.07563900202512741,
0,
0.13702400028705597
]... | {
"a": 11.753959655761719,
"b": 3.664479970932007,
"c": 12.477873802185059,
"alpha": 90,
"beta": 93.72517395019531,
"gamma": 90
} | 12 | VO3 | hard_negative | false | null | 0.0785 | 0.339527 | -1.663367 | false | [
"oxide"
] | null |
mp-850032 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.6366130113601685,
0.5,
0.17518000304698944
],
[
0.6300150156021118,
0,
0.7629640102386475
],
[
0.7524070143699646,
0.5,
0.29778799414634705
],
[
0.7475929856300354,
0,
0.7022119760513306
],
[
0.8699849843978882,
0.5,
0.23703600466251373... | {
"a": 22.983882904052734,
"b": 3.2980599403381348,
"c": 5.486436367034912,
"alpha": 90,
"beta": 95.59944152832031,
"gamma": 90
} | 12 | Fe3S4 | hard_negative | false | null | 0 | 0.176444 | -0.619583 | true | [
"sulfide",
"metallic"
] | null |
mp-863316 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.1874990016222,
0,
0.28170299530029297
],
[
0.3125010132789612,
0.5,
0.718297004699707
],
[
0.6874989867210388,
0.5,
0.28170299530029297
],
[
0.8125010132789612,
0,
0.718297004699707
],
[
0.178739994764328,
0.5,
0.07666900008916855
],
... | {
"a": 15.469513893127441,
"b": 2.8569839000701904,
"c": 5.963753700256348,
"alpha": 90,
"beta": 111.11563873291016,
"gamma": 90
} | 12 | FeO3 | general_inorganic | false | null | 0.3051 | 0.540372 | -0.52656 | false | [
"oxide"
] | null |
mp-9305 | [
"Mn",
"As"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
0.7827640175819397,
0,
0.8340479731559753
],
[
0.7172359824180603,
0.5,
0.16595199704170227
],
[
0.6569420099258423,
0,
0.45023301243782043
],
[
0.8430579900741577,
0.5,
0.549767017364502
],
[
0.5678390264511108,
0,
0.7123640179634094
]... | {
"a": 13.00992202758789,
"b": 3.534895896911621,
"c": 9.399593353271484,
"alpha": 90,
"beta": 103.84735870361328,
"gamma": 90
} | 12 | Mn4As3 | hard_negative | false | null | 0 | 0.054723 | -0.17248 | true | [
"metallic"
] | null |
mp-9548 | [
"Ge",
"As"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
[
0.7398170232772827,
0,
0.2908939719200134
],
[
0.7601829767227173,
0.5,
0.7091060280799866
],
[
0.6307582855224609,
0,
0.41916483640670776
],
[
0.8692417144775391,
0.5,
0.5808351635932922
],
[
0.5674835443496704,
0.5,
0.09058511257171631
... | {
"a": 16.510663986206055,
"b": 3.7876455783843994,
"c": 9.823050498962402,
"alpha": 90,
"beta": 105.25959014892578,
"gamma": 90
} | 12 | GeAs | general_inorganic | false | null | 0.5113 | 0 | -0.060295 | false | null | null |
mp-964 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0,
0,
0
],
[
0.736412525177002,
0,
0.7210296392440796
],
[
0.763587474822998,
0.5,
0.2789703607559204
],
[
0.5,
0.5,
0
],
[
0.23641252517700195,
0.5,
0.7210296392440796
],
[
0.26358747482299805,
0,
0.2789703607559204
],
... | {
"a": 12.801163673400879,
"b": 3.4900612831115723,
"c": 6.0733842849731445,
"alpha": 90,
"beta": 116.85777282714844,
"gamma": 90
} | 12 | Cr3S4 | hard_negative | false | null | 0 | 0.000504 | -0.94557 | true | [
"sulfide",
"metallic"
] | null |
mp-971673 | [
"S",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.20029443502426147,
0.5,
0.09886500239372253
],
[
0.6086682677268982,
0,
0.39381617307662964
],
[
0.3913317620754242,
0,
0.6061838269233704
],
[
0.7997055649757385,
0.5,
0.9011349678039551
],
[
0.7002944350242615,
0,
0.09886500239372253
... | {
"a": 15.87100601196289,
"b": 4.044107437133789,
"c": 11.654600143432617,
"alpha": 90,
"beta": 127.11485290527344,
"gamma": 90
} | 12 | BiS2 | general_inorganic | false | null | 1.0666 | 0.018466 | -0.327047 | false | [
"sulfide"
] | null |
mp-975 | [
"F",
"S"
] | [
16,
16,
16,
16,
16,
16,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 42 | 2 | [
[
0.8315287232398987,
0.5,
0.41385048627853394
],
[
0.1684713065624237,
0.5,
0.5861495137214661
],
[
0,
0,
0
],
[
0.3315286934375763,
0,
0.41385048627853394
],
[
0.6684712767601013,
0,
0.5861495137214661
],
[
0.5,
0.5,
0
]... | {
"a": 13.67715835571289,
"b": 8.092495918273926,
"c": 4.711672782897949,
"alpha": 90,
"beta": 95.4134292602539,
"gamma": 90
} | 12 | SF6 | general_inorganic | false | null | 5.9124 | 0 | -1.853383 | false | [
"sulfide",
"halide"
] | null |
mp-976262 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6575217843055725,
0.5,
0.8491050004959106
],
[
0,
0.5,
0
],
[
0.8424782156944275,
0,
0.15089501440525055
],
[
0.15752176940441132,
0,
0.8491050004959106
],
[
0.5,
0,
0
],
[
0.3424782156944275,
0.5,
0.15089501440525055
... | {
"a": 10.809475898742676,
"b": 3.339719772338867,
"c": 7.156593322753906,
"alpha": 90,
"beta": 108.91368865966797,
"gamma": 90
} | 12 | LiMg | hard_negative | true | 6 | 0 | 0.011206 | -0.041007 | true | [
"li",
"metallic"
] | null |
mp-980663 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6596308946609497,
0.5,
0.08213506639003754
],
[
0.3403690755367279,
0.5,
0.9178649187088013
],
[
0.010518712922930717,
0.5,
0.7248609662055969
],
[
0.9894812703132629,
0.5,
0.27513906359672546
],
[
0.1596309095621109,
0,
0.0821350663900... | {
"a": 11.554132461547852,
"b": 3.486837387084961,
"c": 8.91623592376709,
"alpha": 90,
"beta": 112.22832489013672,
"gamma": 90
} | 12 | Yb2Mg | hard_negative | false | null | 0 | 0.043397 | -0.018553 | true | [
"metallic"
] | null |
mp-981252 | [
"Mg",
"Y"
] | [
39,
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.32400834560394287,
0.5,
0.6710352897644043
],
[
0.17253991961479187,
0,
0.8461312651634216
],
[
0,
0.5,
0
],
[
0.32746008038520813,
0.5,
0.15386871993541718
],
[
0.17599165439605... | {
"a": 11.904950141906738,
"b": 3.677795171737671,
"c": 7.033462047576904,
"alpha": 90,
"beta": 107.87029266357422,
"gamma": 90
} | 12 | YMg5 | hard_negative | false | null | 0 | 0.052543 | 0.014211 | true | [
"metallic"
] | null |
mp-9907 | [
"As",
"Sr"
] | [
38,
38,
38,
38,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.16393491625785828,
0.5,
0.33489546179771423
],
[
0.8360651135444641,
0.5,
0.6651045680046082
],
[
0.6639348864555359,
0,
0.33489546179771423
],
[
0.3360650837421417,
0,
0.6651045680046082
],
[
0.13885334134101868,
0.7333171963691711,
0.... | {
"a": 9.67680835723877,
"b": 7.718961715698242,
"c": 5.9302144050598145,
"alpha": 90,
"beta": 112.8096694946289,
"gamma": 90
} | 12 | SrAs3 | hard_negative | false | null | 0 | 0 | -0.720469 | true | [
"metallic"
] | null |
mp-9923 | [
"P",
"V"
] | [
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.8434613347053528,
0,
0.30163294076919556
],
[
0.15653863549232483,
0,
0.6983670592308044
],
[
0.34346136450767517,
0.5,
0.30163294076919556
],
[
0.6565386652946472,
0.5,
0.6983670592308044
],
[
0.6422851085662842,
0.5,
0.030288200825452... | {
"a": 8.410669326782227,
"b": 3.1149048805236816,
"c": 7.155318260192871,
"alpha": 90,
"beta": 119.24739837646484,
"gamma": 90
} | 12 | VP2 | hard_negative | false | null | 0 | 0 | -0.632633 | true | [
"metallic"
] | null |
mp-998914 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8
] | 12 | 2 | [
[
0.6157175302505493,
0.5,
0.3301258981227875
],
[
0.7966220378875732,
0.5,
0.8956599831581116
],
[
0.7033779621124268,
0,
0.10434003919363022
],
[
0.8842824697494507,
0,
0.6698740720748901
],
[
0.11571753770112991,
0,
0.3301258981227875
... | {
"a": 7.366735458374023,
"b": 4.262176990509033,
"c": 9.626484870910645,
"alpha": 90,
"beta": 105.5997085571289,
"gamma": 90
} | 12 | K2O | general_inorganic | false | null | 0.8801 | 0.04115 | -1.192728 | false | [
"oxide"
] | null |
mp-10004 | [
"P",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
0.2992202937602997,
0.7007797360420227,
0.23282837867736816
],
[
0.20077970623970032,
0.20077970623970032,
0.26717162132263184
],
[
0.2992202937602997,
0.2992202937602997,
0.7671716213226318
],
[
0.20077970623970032,
0.7992202639579773,
0.732828378677368... | {
"a": 9.804807662963867,
"b": 9.804807662963867,
"c": 4.817251682281494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Mo3P | hard_negative | false | null | 0 | 0 | -0.348592 | true | [
"metallic"
] | null |
mp-1080256 | [
"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 | [
[
0.7041566967964172,
0.9373989105224609,
0.18221323192119598
],
[
0.29584333300590515,
0.06260109692811966,
0.18221323192119598
],
[
0.7958433032035828,
0.43739891052246094,
0.3177867829799652
],
[
0.20415668189525604,
0.5626010894775391,
0.31778678297996... | {
"a": 15.459905624389648,
"b": 15.459905624389648,
"c": 13.935903549194336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | CeSe2 | general_inorganic | false | null | 0.977 | 0.537522 | -1.401606 | false | null | null |
mp-1180489 | [
"Li",
"N"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
0.5,
0.5,
0.2401459962129593
],
[
0,
0,
0.2598539888858795
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.7401459813117981
],
[
0.5,
0.5,
0.7598540186882019
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]... | {
"a": 4.661019802093506,
"b": 4.661019802093506,
"c": 9.474235534667969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | LiN | hard_negative | true | 8 | 0 | 1.305431 | 0.96127 | true | [
"li",
"metallic"
] | null |
mp-1180520 | [
"Li",
"S"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.5,
0.5,
0.22330500185489655
],
[
0,
0,
0.27669501304626465
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.7233049869537354
],
[
0.5,
0.5,
0.7766950130462646
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
... | {
"a": 4.779064178466797,
"b": 4.779064178466797,
"c": 13.969863891601562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | LiS | electrolyte_relevant | true | 8 | 0.4295 | 0.211887 | -0.973256 | false | [
"li",
"sulfide",
"electrolyte_candidate"
] | null |
mp-1188413 | [
"Zr",
"Rh"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 2 | [
[
0.5956035852432251,
0.4043964147567749,
0.7617827653884888
],
[
0.9043964147567749,
0.09560360014438629,
0.26178279519081116
],
[
0.9043964147567749,
0.9043964147567749,
0.7382172346115112
],
[
0.5956035852432251,
0.5956035852432251,
0.23821721971035004
... | {
"a": 10.726173400878906,
"b": 10.726173400878906,
"c": 5.751603126525879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Zr3Rh | hard_negative | false | null | 0 | 0 | -0.454694 | true | [
"metallic"
] | null |
mp-1205436 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 2 | [
[
0.5,
0.8560900092124939,
0
],
[
0.5,
0.1439100056886673,
0
],
[
0.6439099907875061,
0,
0.5
],
[
0.3560900092124939,
0,
0.5
],
[
0.6957489848136902,
0.6957489848136902,
0.2978209853172302
],
[
0.8042510151863098,
0.804251015186... | {
"a": 8.40671157836914,
"b": 8.40671157836914,
"c": 4.224127769470215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Fe3C | hard_negative | false | null | 0 | 0.16069 | 0.16069 | true | [
"metallic"
] | null |
mp-1209828 | [
"P",
"W"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 32 | 2 | [
[
0.2923850119113922,
0,
0
],
[
0.7076150178909302,
0,
0
],
[
0.5,
0.20761500298976898,
0.5
],
[
0.5,
0.7923849821090698,
0.5
],
[
0.7923849821090698,
0.5,
0.5
],
[
0.20761500298976898,
0.5,
0.5
],
[
0,
0.7076150... | {
"a": 9.883549690246582,
"b": 9.883549690246582,
"c": 4.861876010894775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | PW3 | hard_negative | false | null | 0 | 0.058 | -0.12413 | true | [
"metallic"
] | null |
mp-1215747 | [
"S",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22 | 2 | [
[
0.2569984197616577,
0.2569984197616577,
0.3648326098918915
],
[
0.7430015802383423,
0.7430015802383423,
0.3648326098918915
],
[
0.7569984197616577,
0.2430015653371811,
0.13516739010810852
],
[
0.2430015653371811,
0.7569984197616577,
0.13516739010810852
... | {
"a": 5.326280117034912,
"b": 5.326280117034912,
"c": 15.388323783874512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Yb4S7 | hard_negative | false | null | 0 | 0.042088 | -2.077633 | true | [
"sulfide",
"metallic"
] | null |
mp-1223154 | [
"S",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22 | 2 | [
[
0.2554504871368408,
0.7445495128631592,
0.3645155131816864
],
[
0.7445495128631592,
0.2554504871368408,
0.3645155131816864
],
[
0.24454949796199799,
0.24454949796199799,
0.1354845017194748
],
[
0.7554504871368408,
0.7554504871368408,
0.1354845017194748
... | {
"a": 5.7686238288879395,
"b": 5.7686238288879395,
"c": 16.107194900512695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | La4S7 | hard_negative | false | null | 0 | 0.080275 | -2.228573 | true | [
"sulfide",
"metallic"
] | null |
mp-1524458 | [
"O",
"Os"
] | [
76,
76,
8,
8,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.7825745344161987,
0.7825745344161987,
0.8739719986915588
],
[
0.21742549538612366,
0.21742549538612366,
0.8739719986915588
],
[
0.7174254655838013,
0.28257450461387634,
0.6260280013084412
],
[
0.2... | {
"a": 4.5387372970581055,
"b": 4.5387372970581055,
"c": 7.9318437576293945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | OsO4 | general_inorganic | false | null | 3.1633 | 0 | -1.529193 | false | [
"oxide"
] | null |
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