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-755137 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.1291801929473877,
0.75
],
[
0,
0.8708198070526123,
0.25
],
[
0.5,
0.6291801929473877,
0.75
],
[
0.5,
0.3708198070526123,
0.25
],
[
0.6958865523338318,
0.37972474098205566,
0.6378948092460632
],
[
0.6958865523338318,
0.620... | {
"a": 6.007447719573975,
"b": 5.999168395996094,
"c": 6.5248003005981445,
"alpha": 90,
"beta": 116.2393798828125,
"gamma": 90
} | 15 | BiO2 | hard_negative | false | null | 0 | 0.101932 | -1.357832 | true | [
"oxide",
"metallic"
] | null |
mp-755453 | [
"P",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
0.75,
0.75,
0
],
[
0.5,
0.5940309762954712,
0.75
],
[
0.25,
0.75,
0.5
],
[
0,
0.9059690237045288,
0.25
],
[
0.25,
0.25,
0
],
[
0,
0.09403099864721298,
0.75
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.40596... | {
"a": 5.123132228851318,
"b": 10.605487823486328,
"c": 11.085268020629883,
"alpha": 90,
"beta": 92.91903686523438,
"gamma": 90
} | 15 | MnP4 | hard_negative | false | null | 0 | 0.040292 | -0.319186 | true | [
"metallic"
] | null |
mp-756253 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.25,
0.25,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0.5
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.5
],
[
0.75,
0.75,
0
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0
],
[
... | {
"a": 8.342257499694824,
"b": 8.199581146240234,
"c": 6.177354335784912,
"alpha": 90,
"beta": 132.2912139892578,
"gamma": 90
} | 15 | Cr3O4 | general_inorganic | false | null | 1.077 | 0.082975 | -2.170918 | false | [
"oxide"
] | null |
mp-757410 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0.5,
0.16101999580860138,
0.25
],
[
0.5,
0.8389800190925598,
0.75
],
[
0,
0.6610199809074402,
0.25
],
[
0,
0.3389799892902374,
0.75
],
[
0.3971729874610901,
0.9079669713973999,
0.4265899956226349
],
[
0.38726699352264404,
0.35... | {
"a": 9.780502319335938,
"b": 6.0763840675354,
"c": 4.987435340881348,
"alpha": 90,
"beta": 90.52899932861328,
"gamma": 90
} | 15 | VF4 | general_inorganic | false | null | 1.4449 | 0.058225 | -2.979237 | false | [
"halide"
] | null |
mp-770274 | [
"P",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
0.75,
0.75,
0
],
[
0.5,
0.5809170007705688,
0.75
],
[
0.25,
0.75,
0.5
],
[
0,
0.9190829992294312,
0.25
],
[
0.25,
0.25,
0
],
[
0,
0.08091700077056885,
0.75
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.41908... | {
"a": 5.206315994262695,
"b": 10.604047775268555,
"c": 11.331278800964355,
"alpha": 90,
"beta": 93.27894592285156,
"gamma": 90
} | 15 | NiP4 | hard_negative | false | null | 0 | 0.086699 | -0.16405 | true | [
"metallic"
] | null |
mp-772550 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.20687749981880188,
0.4105265140533447,
0.22990499436855316
],
[
0.20687749981880188,
0.5894734859466553,
0.7299050092697144
],
[
0.7931224703788757,
0.4105265140533447,
0.27009499073028564
],
[
0.7931224703788757,
0.5894734859466553,
0.7700949907302856... | {
"a": 10.179213523864746,
"b": 9.228805541992188,
"c": 5.857595920562744,
"alpha": 90,
"beta": 110.81814575195312,
"gamma": 90
} | 15 | CrO3 | general_inorganic | false | null | 2.3376 | 0.060114 | -1.497263 | false | [
"oxide"
] | null |
mp-796240 | [
"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,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0.32641199231147766,
0.5017229914665222,
0.3317840099334717
],
[
0.32641199231147766,
0.4982770085334778,
0.8317840099334717
],
[
0.17358799278736115,
0.0017229999648407102,
0.16821600496768951
],
[
0.17358799278736115,
0.9982770085334778,
0.668215990066... | {
"a": 19.45218849182129,
"b": 2.8761229515075684,
"c": 10.274141311645508,
"alpha": 90,
"beta": 102.04054260253906,
"gamma": 90
} | 15 | V3O8 | hard_negative | false | null | 0 | 0.174989 | -2.009987 | true | [
"oxide",
"metallic"
] | null |
mp-8251 | [
"P",
"V"
] | [
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 2 | [
[
0.5,
0.563263475894928,
0.75
],
[
0,
0.936736524105072,
0.25
],
[
0,
0.06326349079608917,
0.75
],
[
0.5,
0.436736524105072,
0.25
],
[
0.7750539183616638,
0.7235880494117737,
0.6894055008888245
],
[
0.22494611144065857,
0.72358... | {
"a": 5.241534233093262,
"b": 10.953574180603027,
"c": 5.844977855682373,
"alpha": 90,
"beta": 110.5882568359375,
"gamma": 90
} | 15 | VP4 | hard_negative | false | null | 0 | 0 | -0.385612 | true | [
"metallic"
] | null |
mp-985608 | [
"O",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.8904905915260315,
0.7894132733345032,
0.9420971274375916
],
[
0.6095094084739685,
0.2894132733345032,
0.5579028725624084
],
[
0.6095094084739685,
0.7105867266654968,
0.05790286138653755
],
[
0.8904905915260315,
0.21058674156665802,
0.44209712743759155
... | {
"a": 12.782864570617676,
"b": 5.610443115234375,
"c": 6.007243633270264,
"alpha": 90,
"beta": 113.41307830810547,
"gamma": 90
} | 15 | Nd2O5 | general_inorganic | false | null | 2.8438 | 0.028244 | -2.680035 | false | [
"oxide"
] | null |
mp-1014509 | [
"N",
"Cr"
] | [
24,
24,
24,
7,
7
] | 5 | 2 | [
[
0,
0.6773614883422852,
0
],
[
0.6773614883422852,
0,
0
],
[
0.32263851165771484,
0.32263851165771484,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7977150082588196
],
[
0.3333333432674408,
0.6666666865348816,
0.2022850066423416
]
] | {
"a": 4.45756196975708,
"b": 4.45756196975708,
"c": 5.028185844421387,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | Cr3N2 | hard_negative | false | null | 0 | 1.154054 | 0.554704 | true | [
"metallic"
] | null |
mp-1181398 | [
"F",
"Fe"
] | [
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3398579955101013
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6601420044898987
],
[
0.9143040180206299,
0.6696230173110962,
0.17394700646400452
],
[
0.2446810007095337,
0.33037701249122... | {
"a": 5.233215808868408,
"b": 5.233215808868408,
"c": 6.984523773193359,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | FeF3 | general_inorganic | false | null | 3.0517 | 0.049932 | -2.59884 | false | [
"halide"
] | null |
mp-14112 | [
"F",
"Pd"
] | [
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3421936333179474
],
[
0.3333333432674408,
0.6666666865348816,
0.6578063368797302
],
[
0,
0,
0
],
[
0.6603035926818848,
0.9373429417610168,
0.8159809112548828
],
[
0.06265702843666077,
0.72296065092086... | {
"a": 5.202957630157471,
"b": 5.202957630157471,
"c": 7.252669811248779,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | PdF3 | hard_negative | false | null | 0 | 0.063293 | -1.388783 | true | [
"halide",
"metallic"
] | null |
mp-1974948 | [
"O",
"Na"
] | [
11,
11,
11,
11,
11,
11,
8,
8,
8
] | 9 | 2 | [
[
0.5837011337280273,
0.5837011337280273,
0
],
[
0,
0.7412893176078796,
0.5
],
[
0.7412893176078796,
0,
0.5
],
[
0.41629883646965027,
0,
0
],
[
0.25871068239212036,
0.25871068239212036,
0.5
],
[
0,
0.41629883646965027,
0
]... | {
"a": 6.054113388061523,
"b": 6.054113388061523,
"c": 3.5687897205352783,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | Na2O | general_inorganic | false | null | 1.6226 | 0.073679 | -1.352059 | false | [
"oxide"
] | null |
mp-20169 | [
"O",
"Ce"
] | [
58,
58,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8240489959716797
],
[
0.3333333432674408,
0.6666666865348816,
0.1759510040283203
],
[
0,
0.6563705205917358,
0
],
[
0.6563705205917358,
0,
0
],
[
0.34362950921058655,
0.34362950921058655,
0
]
] | {
"a": 5.514737606048584,
"b": 5.514737606048584,
"c": 5.892662048339844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | Ce2O3 | hard_negative | false | null | 0 | 0.786839 | -2.981412 | true | [
"oxide",
"metallic"
] | null |
mp-21208 | [
"F",
"Rh"
] | [
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3394320011138916
],
[
0.3333333432674408,
0.6666666865348816,
0.6605679988861084
],
[
0,
0,
0
],
[
0.6661739945411682,
0.9642419815063477,
0.8218250274658203
],
[
0.03575799986720085,
0.70193201303482... | {
"a": 5.014402389526367,
"b": 5.014402389526367,
"c": 7.3198561668396,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | RhF3 | general_inorganic | false | null | 0.5699 | 0.105624 | -1.669005 | false | [
"halide"
] | null |
mp-27276 | [
"Si",
"Ni"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 43 | 2 | [
[
0.6491126418113708,
0.6491126418113708,
0.5
],
[
0,
0.35088735818862915,
0.5
],
[
0.35088735818862915,
0,
0.5
],
[
0.3180985152721405,
0.3180985152721405,
0
],
[
0,
0.6819015145301819,
0
],
[
0.6819015145301819,
0,
0
],
... | {
"a": 6.596070766448975,
"b": 6.596070766448975,
"c": 12.151583671569824,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | Si12Ni31 | hard_negative | false | null | 0 | 0.002361 | -0.462826 | true | [
"metallic"
] | null |
mp-569049 | [
"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,
13,
13,
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,
... | 60 | 2 | [
[
0.6665539741516113,
0.99167799949646,
0.2000029981136322
],
[
0.32315298914909363,
0.3343130052089691,
0.5998470187187195
],
[
0.3333333432674408,
0.6666666865348816,
0.7502319812774658
],
[
0.32512399554252625,
0.3334459960460663,
0.2000029981136322
]... | {
"a": 4.941015720367432,
"b": 4.941015720367432,
"c": 43.981266021728516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | Al5Mo | hard_negative | false | null | 0 | 0.001828 | -0.274174 | true | [
"metallic"
] | null |
mp-765633 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.6666839718818665,
0.6666839718818665,
0
],
[
0,
0.664821982383728,
0.5
],
[
0.3351779878139496,
0.3351779878139496,
0.5
],
[
0,
0.33331599831581116,
0
],
[
0.33331599831581116,
0,
0
],
[
0.664821982383728,
0,
0.5
],
... | {
"a": 8.531698226928711,
"b": 8.531698226928711,
"c": 4.6540021896362305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | MnF3 | general_inorganic | false | null | 0.2629 | 0.051258 | -2.713573 | false | [
"halide"
] | null |
mp-860537 | [
"F",
"Co"
] | [
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.33810698986053467
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6618930101394653
],
[
0.6721839904785156,
0.7355560064315796,
0.17715400457382202
],
[
0.3278160095214844,
0.0633720010519... | {
"a": 5.115598201751709,
"b": 5.115598201751709,
"c": 6.788858890533447,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 150 | CoF3 | general_inorganic | false | null | 0.4727 | 0.2497 | -1.901229 | false | [
"halide"
] | null |
mp-1213805 | [
"Cr",
"I"
] | [
24,
24,
24,
24,
24,
24,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
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0.11052407324314117,
0
],
[
0.88947594165802,
0.11052407324314117,
0.3333333432674408
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[
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0.7789518237113953,
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[
0.554786741733551,
0.7773934006690979,
0
],
[
0.2226066142320633,
0.... | {
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"c": 20.755855560302734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 151 | CrI3 | general_inorganic | false | null | 1.159 | 0 | -0.723042 | false | [
"halide"
] | null |
mp-28731 | [
"C",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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23,
23,
23,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 33 | 2 | [
[
0.4447343349456787,
0.8623063564300537,
0.41491472721099854
],
[
0.417572021484375,
0.5552656650543213,
0.08158139884471893
],
[
0.13769365847110748,
0.582427978515625,
0.7482480406761169
],
[
0.417572021484375,
0.8623063564300537,
0.9184185862541199
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"b": 5.09043025970459,
"c": 14.326045989990234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 151 | V6C5 | hard_negative | false | null | 0 | 0 | -0.635345 | true | [
"metallic"
] | null |
mp-569756 | [
"Cl",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
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0.21509994566440582,
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[
0.43595489859580994,
0.5640451312065125,
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[
0.43595489859580994,
0.8719097971916199,
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],
[
0.7849000692367554,
0.5698001384735107,
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... | {
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"b": 6.073547840118408,
"c": 18.361196517944336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 151 | TiCl3 | hard_negative | false | null | 0 | 0.000122 | -1.80706 | true | [
"halide",
"metallic"
] | null |
mp-570997 | [
"Cl",
"Ru"
] | [
44,
44,
44,
44,
44,
44,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.5555109977722168,
0.11102200299501419,
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],
[
0.8889780044555664,
0.4444890022277832,
0.5
],
[
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[
0.22208000719547272,
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],
[
0.... | {
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"b": 6.059941291809082,
"c": 19.917457580566406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 151 | RuCl3 | hard_negative | false | null | 0 | 0.029012 | -0.976113 | true | [
"halide",
"metallic"
] | null |
mp-1071319 | [
"Zn",
"Te"
] | [
30,
30,
30,
52,
52,
52
] | 6 | 2 | [
[
0,
0.47685500979423523,
0.1666666716337204
],
[
0.47685500979423523,
0,
0.8333333134651184
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[
0.5231450200080872,
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0.5
],
[
0,
0.4916059970855713,
0.6666666865348816
],
[
0.4916059970855713,
0,
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],... | {
"a": 4.351767539978027,
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"c": 9.780183792114258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | ZnTe | general_inorganic | false | null | 0.2949 | 0.151609 | -0.532554 | false | null | null |
mp-1080265 | [
"Se",
"Ce"
] | [
58,
58,
58,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0.45509201288223267,
0,
0.8333333134651184
],
[
0.5449079871177673,
0.5449079871177673,
0.5
],
[
0,
0.45509201288223267,
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],
[
0.10729099810123444,
0.7131310105323792,
0.9263309836387634
],
[
0.6058400273323059,
0.8927090167... | {
"a": 8.11428165435791,
"b": 8.11428165435791,
"c": 8.436861991882324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | CeSe2 | general_inorganic | false | null | 0.9642 | 0.521722 | -1.417406 | false | null | null |
mp-1100925 | [
"S",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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23,
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23,
23,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45 | 2 | [
[
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0.4997589886188507,
0.8354189991950989
],
[
0.0005879999953322113,
0.0005879999953322113,
0.5
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[
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],
[
0.9994120001792908,
0,
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],
[
0.499758988... | {
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"b": 6.386016845703125,
"c": 18.031877517700195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | V7S8 | hard_negative | false | null | 0 | 0.117308 | -1.173721 | true | [
"sulfide",
"metallic"
] | null |
mp-1104286 | [
"Ge",
"Rh"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
45,
45,
45
] | 15 | 2 | [
[
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0,
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[
0.9296111464500427,
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0
],
[
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[
0.6132240295410156,
0,
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[
0.38677600026130676,
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0
],... | {
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"c": 7.825037002563477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | Ge4Rh | hard_negative | false | null | 0 | 0.090738 | -0.133963 | true | [
"metallic"
] | null |
mp-1104673 | [
"C",
"Ir"
] | [
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 15 | 2 | [
[
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0,
0.8333333134651184
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[
0.6797800064086914,
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0.5
],
[
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0.3202199935913086,
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],
[
0.15305499732494354,
0,
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],
[
0.8469449877738953,
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0
],
... | {
"a": 4.891188621520996,
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"c": 5.907154083251953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | IrC4 | hard_negative | false | null | 0 | 1.269542 | 1.269542 | true | [
"metallic"
] | null |
mp-1180215 | [
"N",
"O"
] | [
7,
7,
7,
7,
7,
7,
8,
8,
8
] | 9 | 2 | [
[
0.7479130029678345,
0.13296300172805786,
0.34632599353790283
],
[
0.3850499987602234,
0.2520869970321655,
0.01299266703426838
],
[
0.8670369982719421,
0.6149500012397766,
0.6796593070030212
],
[
0.2520869970321655,
0.3850499987602234,
0.9870073199272156
... | {
"a": 4.685465335845947,
"b": 4.685465335845947,
"c": 10.682784080505371,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | N2O | general_inorganic | false | null | 0.9687 | 1.128988 | 0.786145 | false | [
"oxide"
] | null |
mp-1208852 | [
"Rh",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45
] | 15 | 2 | [
[
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0.4971397817134857,
0.9326284527778625
],
[
0.5028602480888367,
0.7398467659950256,
0.26596179604530334
],
[
0.4971397817134857,
0.23698654770851135,
0.06737154722213745
],
[
0.26015323400497437,
0.7630134224891663,
0.599295139312744... | {
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"b": 6.8433637619018555,
"c": 8.652281761169434,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | Sn4Rh | hard_negative | false | null | 0 | 0.002812 | -0.267474 | true | [
"metallic"
] | null |
mp-1209131 | [
"Pd",
"Sn"
] | [
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
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50,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 66 | 2 | [
[
0.19286899268627167,
0.3069100081920624,
0.5817580223083496
],
[
0.69309002161026,
0.8859590291976929,
0.915091335773468
],
[
0.3069100081920624,
0.19286899268627167,
0.4182420074939728
],
[
0.11404100060462952,
0.8071309924125671,
0.24842466413974762
... | {
"a": 8.985410690307617,
"b": 8.985410690307617,
"c": 17.134761810302734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | Sn9Pd13 | hard_negative | false | null | 0 | 0.006966 | -0.505794 | true | [
"metallic"
] | null |
mp-1492 | [
"Cd",
"Te"
] | [
48,
48,
48,
52,
52,
52
] | 6 | 2 | [
[
0,
0.49362701177597046,
0.6666666865348816
],
[
0.5063729882240295,
0.5063729882240295,
0
],
[
0.49362701177597046,
0,
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],
[
0,
0.49712300300598145,
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],
[
0.5028769969940186,
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0.5
]... | {
"a": 4.624668598175049,
"b": 4.624668598175049,
"c": 10.49997615814209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | CdTe | hard_negative | false | null | 0.0215 | 0.112622 | -0.448118 | false | null | null |
mp-20893 | [
"O",
"Ge"
] | [
32,
32,
32,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.219882994890213,
0.219882994890213,
0
],
[
0,
0.7801169753074646,
0.6666666865348816
],
[
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0,
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],
[
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0.805666983127594
],
[
0.6183930039405823,
0.5784199833869934,
... | {
"a": 4.9575300216674805,
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"c": 5.404468059539795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | GeO2 | general_inorganic | false | null | 0.9845 | 1.624874 | -0.531782 | false | [
"oxide"
] | null |
mp-306 | [
"B",
"O"
] | [
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15 | 2 | [
[
0.7669055461883545,
0.6040349006652832,
0.7749875783920288
],
[
0.8371293544769287,
0.2330944538116455,
0.4416542649269104
],
[
0.3959650993347168,
0.1628706455230713,
0.1083209216594696
],
[
0.2330944538116455,
0.8371293544769287,
0.5583457350730896
]... | {
"a": 4.337417125701904,
"b": 4.337417125701904,
"c": 8.3090238571167,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | B2O3 | general_inorganic | false | null | 6.3017 | 0 | -2.798056 | false | [
"oxide"
] | null |
mp-358 | [
"Te",
"Hg"
] | [
80,
80,
80,
52,
52,
52
] | 6 | 2 | [
[
0.3161415159702301,
0.3161415159702301,
0
],
[
0,
0.6838584542274475,
0.6666666865348816
],
[
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0,
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],
[
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0.5
],
[
0,
0.5144290328025818,
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],
... | {
"a": 4.655437469482422,
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"c": 10.423188209533691,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | HgTe | general_inorganic | false | null | 0.4802 | 0.037038 | -0.153098 | false | null | null |
mp-489 | [
"Ge",
"Ir"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77
] | 15 | 2 | [
[
0,
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],
[
0,
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],
[
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0.2615199089050293,
0.8827815055847168
],
[
0.38402223587036133,
0.38402223587036133,
0
],
[
0.219567209482193,
0.4810871183872... | {
"a": 6.23472785949707,
"b": 6.23472785949707,
"c": 7.799962997436523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | Ge4Ir | hard_negative | false | null | 0 | 0.033729 | -0.136605 | true | [
"metallic"
] | null |
mp-540702 | [
"Fe",
"Se"
] | [
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 45 | 2 | [
[
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0
],
[
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0,
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],
[
0,
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],
[
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0.004631000105291605
],
[
0.0038709999062120914,
0.51672297... | {
"a": 7.263111114501953,
"b": 7.263111114501953,
"c": 16.02479362487793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | Fe7Se8 | hard_negative | false | null | 0 | 0.153682 | -0.386597 | true | [
"metallic"
] | null |
mp-553432 | [
"O",
"Ti"
] | [
22,
22,
22,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.5330632328987122,
0.5330632328987122,
0
],
[
0,
0.46693673729896545,
0.6666666865348816
],
[
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0,
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],
[
0.41893428564071655,
0.27036747336387634,
0.21266940236091614
],
[
0.1485668271780014,
0.7296325564... | {
"a": 5.582222938537598,
"b": 5.582222938537598,
"c": 6.082468032836914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | TiO2 | general_inorganic | false | null | 3.421 | 0.149662 | -3.358393 | false | [
"oxide"
] | null |
mp-556435 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
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26,
26,
26,
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26,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45 | 2 | [
[
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],
[
0.0834985002875328,
0,
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],
[
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],
[
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],
[
0,... | {
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"c": 15.566925048828125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | Fe7S8 | hard_negative | false | null | 0 | 0.12639 | -0.649058 | true | [
"sulfide",
"metallic"
] | null |
mp-634 | [
"S",
"Hg"
] | [
80,
80,
80,
16,
16,
16
] | 6 | 2 | [
[
0.6399018168449402,
0.6399018168449402,
0
],
[
0.3600981831550598,
0,
0.3333333432674408
],
[
0,
0.3600981831550598,
0.6666666865348816
],
[
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0.5
],
[
0.25934720039367676,
0,
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],
... | {
"a": 3.923280715942383,
"b": 3.923280715942383,
"c": 9.690154075622559,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | HgS | general_inorganic | false | null | 1.7077 | 0.139716 | -0.235824 | false | [
"sulfide"
] | null |
mp-7000 | [
"O",
"Si"
] | [
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14,
14,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.5310885906219482,
0.5310885906219482,
0
],
[
0,
0.46891140937805176,
0.6666666865348816
],
[
0.46891140937805176,
0,
0.3333333432674408
],
[
0.2692231237888336,
0.4133943021297455,
0.7848910093307495
],
[
0.5866057276725769,
0.8558288216590... | {
"a": 4.914966106414795,
"b": 4.914966106414795,
"c": 5.431301116943359,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | SiO2 | general_inorganic | false | null | 5.719 | 0 | -3.272831 | false | [
"oxide",
"silicate"
] | null |
mp-754629 | [
"N",
"W"
] | [
74,
74,
74,
7,
7,
7,
7,
7,
7
] | 9 | 2 | [
[
0,
0.47457799315452576,
0.6666666865348816
],
[
0.5254219770431519,
0.5254219770431519,
0
],
[
0.47457799315452576,
0,
0.3333333432674408
],
[
0.16333800554275513,
0.7422839999198914,
0.46408000588417053
],
[
0.25771600008010864,
0.4210540056... | {
"a": 5.7803754806518555,
"b": 5.7803754806518555,
"c": 6.330700874328613,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | WN2 | general_inorganic | false | null | 1.0029 | 0.102472 | -0.361949 | false | null | null |
mp-7826 | [
"O",
"Hg"
] | [
80,
80,
80,
8,
8,
8
] | 6 | 2 | [
[
0.24027229845523834,
0.24027229845523834,
0.5
],
[
0,
0.7597277164459229,
0.1666666716337204
],
[
0.7597277164459229,
0,
0.8333333134651184
],
[
0.5406064391136169,
0.5406064391136169,
0
],
[
0,
0.45939356088638306,
0.6666666865348816
]... | {
"a": 3.6149861812591553,
"b": 3.6149861812591553,
"c": 8.835367202758789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 152 | HgO | general_inorganic | false | null | 1.3101 | 0.002899 | -0.632159 | false | [
"oxide"
] | null |
mp-1201871 | [
"Li",
"Si"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60 | 2 | [
[
0.8890108466148376,
0.11098913848400116,
0.6666666865348816
],
[
0.8890108466148376,
0.7780217528343201,
0.3333333432674408
],
[
0.22197827696800232,
0.11098913848400116,
0
],
[
0.5572205185890198,
0.4427794814109802,
0.6666666865348816
],
[
0.55... | {
"a": 7.527617931365967,
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"c": 17.842313766479492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 153 | Li7Si3 | hard_negative | true | 42 | 0 | 0 | -0.244046 | true | [
"li",
"metallic"
] | null |
mp-569890 | [
"Cl",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.22216810286045074,
0.7778319120407104,
0.6666666865348816
],
[
0.8888173699378967,
0.11118263751268387,
0.6666666865348816
],
[
0.22216810286045074,
0.4443362057209015,
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],
[
0.8888173699378967,
0.7776347398757935,
0.3333333432674408
... | {
"a": 5.993113040924072,
"b": 5.993113040924072,
"c": 19.45758819580078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 153 | CrCl3 | general_inorganic | false | null | 1.4598 | 0.006775 | -1.418771 | false | [
"halide"
] | null |
mp-1015908 | [
"N",
"Cr"
] | [
24,
24,
24,
7,
7,
7,
7,
7,
7
] | 9 | 2 | [
[
0.6218420267105103,
0.6218420267105103,
0
],
[
0.37815800309181213,
0,
0.6666666865348816
],
[
0,
0.37815800309181213,
0.3333333432674408
],
[
0.6531810164451599,
0.8089510202407837,
0.42052900791168213
],
[
0.1910489946603775,
0.844229996204... | {
"a": 4.15527868270874,
"b": 4.15527868270874,
"c": 4.692998886108398,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 154 | CrN2 | hard_negative | false | null | 0 | 0.447686 | -0.051772 | true | [
"metallic"
] | null |
mp-1077107 | [
"O",
"Hg"
] | [
80,
80,
80,
8,
8,
8
] | 6 | 2 | [
[
0.765326976776123,
0.765326976776123,
0
],
[
0.23467299342155457,
0,
0.6666666865348816
],
[
0,
0.23467299342155457,
0.3333333432674408
],
[
0.4449250102043152,
0.4449250102043152,
0.5
],
[
0.5550749897956848,
0,
0.1666666716337204
],
... | {
"a": 3.7473058700561523,
"b": 3.7473058700561523,
"c": 8.899035453796387,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 154 | HgO | general_inorganic | false | null | 1.2712 | 0.001932 | -0.633125 | false | [
"oxide"
] | null |
mp-1080296 | [
"Se",
"Ce"
] | [
58,
58,
58,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0.49003300070762634,
0.49003300070762634,
0
],
[
0.509967029094696,
0,
0.6666666865348816
],
[
0,
0.509967029094696,
0.3333333432674408
],
[
0.5359650254249573,
0.7475680112838745,
0.8179000020027161
],
[
0.2524319887161255,
0.788397014141082... | {
"a": 8.46081256866455,
"b": 8.46081256866455,
"c": 9.977081298828125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 154 | CeSe2 | general_inorganic | false | null | 0.8819 | 0.562055 | -1.377073 | false | null | null |
mp-1195863 | [
"N",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 42 | 2 | [
[
0.8356723785400391,
0.6535373330116272,
0.6413329243659973
],
[
0.3464626669883728,
0.18213503062725067,
0.3079995810985565
],
[
0.8178649544715881,
0.16432765126228333,
0.9746662378311157
],
[
0.6535373330116272,
0.8356723785400391,
0.3586670756340027
... | {
"a": 5.9470977783203125,
"b": 5.9470977783203125,
"c": 19.087726593017578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 154 | ZnN6 | general_inorganic | false | null | 3.8294 | 0.378173 | 0.367953 | false | null | null |
mp-223 | [
"O",
"Ge"
] | [
32,
32,
32,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.5515351295471191,
0.5515351295471191,
0.5
],
[
0,
0.44846487045288086,
0.8333333134651184
],
[
0.44846487045288086,
0,
0.1666666716337204
],
[
0.305934876203537,
0.3951065242290497,
0.7446817755699158
],
[
0.6048935055732727,
0.910828351974... | {
"a": 4.9763054847717285,
"b": 4.9763054847717285,
"c": 5.670884132385254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 154 | GeO2 | general_inorganic | false | null | 3.2493 | 0.079973 | -2.076683 | false | [
"oxide"
] | null |
mp-569030 | [
"Be",
"Cl"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 27 | 2 | [
[
0.7043276429176331,
0.2609541118144989,
0.025509720668196678
],
[
0.2609541118144989,
0.7043276429176331,
0.9744902849197388
],
[
0.5566264390945435,
0.29567232728004456,
0.358843058347702
],
[
0,
0.41123083233833313,
0.8333333134651184
],
[
0.29... | {
"a": 11.461870193481445,
"b": 11.461870193481445,
"c": 8.334239959716797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 154 | BeCl2 | general_inorganic | false | null | 6.3751 | 0.022618 | -1.823557 | false | [
"halide"
] | null |
mp-640917 | [
"O",
"Si"
] | [
14,
14,
14,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.9183930158615112,
0,
0.6666666865348816
],
[
0.08160699903964996,
0.08160699903964996,
0
],
[
0,
0.9183930158615112,
0.3333333432674408
],
[
0.10997500270605087,
0.4415760040283203,
0.9228330254554749
],
[
0.5584239959716797,
0.668398976325... | {
"a": 4.740141868591309,
"b": 4.740141868591309,
"c": 6.759488105773926,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 154 | SiO2 | general_inorganic | false | null | 0.6554 | 2.428085 | -0.844746 | false | [
"oxide",
"silicate"
] | null |
mp-1038785 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8337551951408386
],
[
0,
0,
0.8329114317893982
],
[
0,
0,
0.1670885533094406
],
[
0.6666666865348816,
0.3333333432674408,
0.166244775056839
],
[
0.6666666865348816,
0.3333333432674408,
0.500421881... | {
"a": 5.409376621246338,
"b": 5.409376621246338,
"c": 15.09388256072998,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgCd2 | hard_negative | false | null | 0 | 0.034072 | -0.029016 | true | [
"metallic"
] | null |
mp-1038921 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
83,
83,
83
] | 18 | 2 | [
[
0,
0.6682130098342896,
0
],
[
0,
0,
0.16702499985694885
],
[
0.33178699016571045,
0.33178699016571045,
0
],
[
0.6682130098342896,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16630832850933075
],
[
0.6666666865348816,
0... | {
"a": 5.622633457183838,
"b": 5.622633457183838,
"c": 16.060684204101562,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Bi | hard_negative | false | null | 0 | 0.083709 | 0.009265 | true | [
"metallic"
] | null |
mp-1038971 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12
] | 18 | 2 | [
[
0,
0.6715450286865234,
0
],
[
0,
0,
0.16756199300289154
],
[
0.32845500111579895,
0.32845500111579895,
0
],
[
0.6715450286865234,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16577133536338806
],
[
0.6666666865348816,
0... | {
"a": 5.839699745178223,
"b": 5.839699745178223,
"c": 16.57343292236328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ce5Mg | hard_negative | false | null | 0 | 0.100089 | 0.087959 | true | [
"metallic"
] | null |
mp-1039048 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
83,
83,
83,
83,
83,
83
] | 18 | 2 | [
[
0.3360790014266968,
0.3360790014266968,
0
],
[
0.6639209985733032,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.6639209985733032,
0
],
[
0.0027456667739897966,
0.6694123148918152,
0.3333333432674408
],
... | {
"a": 5.7956743240356445,
"b": 5.7956743240356445,
"c": 16.07992172241211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg2Bi | hard_negative | false | null | 0 | 0.138589 | -0.010299 | true | [
"metallic"
] | null |
mp-1039318 | [
"Mg",
"Ca"
] | [
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3288240134716034,
0.3288240134716034,
0
],
[
0,
0,
0.16588300466537476
],
[
0.6711760... | {
"a": 5.65936803817749,
"b": 5.65936803817749,
"c": 16.856332778930664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | CaMg5 | hard_negative | false | null | 0 | 0.076253 | 0.017504 | true | [
"metallic"
] | null |
mp-1039332 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.6714820265769958,
0,
0
],
[
0,
0.6714820265769958,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.32851800322532654,
0.32851800322532654,
0
],
[
0.33814865350723267,
0.3333333432674408,
0.3333333432674408
],
... | {
"a": 6.368824481964111,
"b": 6.368824481964111,
"c": 18.177143096923828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ca2Mg | hard_negative | false | null | 0 | 0.083494 | 0.024744 | true | [
"metallic"
] | null |
mp-1039631 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.30304399132728577,
0.30304399132728577,
0
],
[
0.6969559788703918,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.6969559788703918,
0
],
[
0.969710648059845,
0.6363773345947266,
0.3333333432674408
],
... | {
"a": 5.782748222351074,
"b": 5.782748222351074,
"c": 16.88280487060547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ce2Mg | hard_negative | false | null | 0 | 0.110062 | 0.0858 | true | [
"metallic"
] | null |
mp-1094194 | [
"Mg",
"Zn"
] | [
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 18 | 2 | [
[
0.3333333432674408,
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
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],
[
0,
0.670714795589447,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16960778832435608
],
... | {
"a": 4.762133598327637,
"b": 4.762133598327637,
"c": 13.906691551208496,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgZn5 | hard_negative | false | null | 0 | 0.04762 | -0.019699 | true | [
"metallic"
] | null |
mp-1094199 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50
] | 18 | 2 | [
[
0.6659068465232849,
0,
0
],
[
0,
0,
0.16713380813598633
],
[
0,
0.6659068465232849,
0
],
[
0.3340931832790375,
0.3340931832790375,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16619952023029327
],
[
0.33257347345352173,
0.... | {
"a": 5.505218982696533,
"b": 5.505218982696533,
"c": 15.5512056350708,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Sn | hard_negative | false | null | 0 | 0.06271 | -0.020839 | true | [
"metallic"
] | null |
mp-1094201 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0,
0.6779839992523193,
0
],
[
0.6779839992523193,
0,
0
],
[
0.3333333432674408,
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],
[
0.32201600074768066,
0.32201600074768066,
0
],
[
0.6666666865348816,
0.011317333206534386,
0.3333333432674408
],... | {
"a": 6.2165937423706055,
"b": 6.2165937423706055,
"c": 17.6812801361084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | La2Mg | hard_negative | false | null | 0 | 0.082486 | 0.015284 | true | [
"metallic"
] | null |
mp-1094213 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 18 | 2 | [
[
0,
0,
0.16757699847221375
],
[
0.6666666865348816,
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],
[
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],
[
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],
[
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... | {
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"b": 5.902425765991211,
"c": 15.345001220703125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgSn2 | hard_negative | false | null | 0 | 0.077544 | -0.006005 | true | [
"metallic"
] | null |
mp-1094218 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12
] | 18 | 2 | [
[
0.6195728182792664,
0,
0
],
[
0,
0,
0.15254025161266327
],
[
0,
0.6195728182792664,
0
],
[
0.38042718172073364,
0.38042718172073364,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.18079307675361633
],
[
0.28623947501182556,
... | {
"a": 6.449642658233643,
"b": 6.449642658233643,
"c": 17.442058563232422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | La5Mg | hard_negative | false | null | 0 | 0.04946 | 0.015859 | true | [
"metallic"
] | null |
mp-1094229 | [
"Mg",
"Sn"
] | [
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 18 | 2 | [
[
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0.6666666865348816,
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
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0.8333333134651184
],
[
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0,
0
],
[
0,
0,
0.16639362275600433
],
[
0,
0.6605250239372253,... | {
"a": 5.687568664550781,
"b": 5.687568664550781,
"c": 16.69273567199707,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgSn5 | hard_negative | false | null | 0 | 0.068539 | 0.026764 | true | [
"metallic"
] | null |
mp-1094242 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50
] | 18 | 2 | [
[
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0,
0
],
[
0.33453506231307983,
0.33453506231307983,
0
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0,
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0
],
[
0.33213159441947937,
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],
... | {
"a": 5.625306606292725,
"b": 5.625306606292725,
"c": 15.247164726257324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg2Sn | hard_negative | false | null | 0 | 0.230038 | 0.062939 | true | [
"metallic"
] | null |
mp-1094273 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22
] | 18 | 2 | [
[
0.6598730087280273,
0,
0
],
[
0,
0,
0.16513800621032715
],
[
0,
0.6598730087280273,
0
],
[
0.34012699127197266,
0.34012699127197266,
0
],
[
0.6666666865348816,
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0.16819533705711365
],
[
0.32653966546058655,
... | {
"a": 5.382185935974121,
"b": 5.382185935974121,
"c": 15.801712036132812,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Ti | hard_negative | false | null | 0 | 0.183798 | 0.183798 | true | [
"metallic"
] | null |
mp-1094295 | [
"Mg",
"Sr"
] | [
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
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0.6666666865348816,
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
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],
[
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0,
0
],
[
0,
0,
0.16630500555038452
],
[
0,
0.6728019714355469,... | {
"a": 5.790562152862549,
"b": 5.790562152862549,
"c": 17.265336990356445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | SrMg5 | hard_negative | false | null | 0 | 0.126717 | 0.068721 | true | [
"metallic"
] | null |
mp-1094329 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 18 | 2 | [
[
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0.6666666865348816,
0.8318983316421509
],
[
0,
0,
0.8347682952880859
],
[
0,
0,
0.16523168981075287
],
[
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0.16810163855552673
],
[
0.6666666865348816,
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0.498565... | {
"a": 5.1334614753723145,
"b": 5.1334614753723145,
"c": 14.651799201965332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgTi2 | hard_negative | false | null | 0 | 0.232837 | 0.232837 | true | [
"metallic"
] | null |
mp-1094333 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.6724839806556702,
0,
0
],
[
0.32751598954200745,
0.32751598954200745,
0
],
[
0.3333333432674408,
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],
[
0,
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0
],
[
0.33915066719055176,
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],
... | {
"a": 6.87752628326416,
"b": 6.87752628326416,
"c": 19.10628318786621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Sr2Mg | hard_negative | false | null | 0 | 0.142505 | 0.097425 | true | [
"metallic"
] | null |
mp-1094360 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12
] | 18 | 2 | [
[
0.3379319906234741,
0.3379319906234741,
0
],
[
0,
0,
0.16625399887561798
],
[
0.6620680093765259,
0,
0
],
[
0,
0.6620680093765259,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16707932949066162
],
[
0.004598666448146105,
0... | {
"a": 7.094089984893799,
"b": 7.094089984893799,
"c": 20.47444725036621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Sr5Mg | hard_negative | false | null | 0 | 0.081306 | 0.058766 | true | [
"metallic"
] | null |
mp-1094377 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 18 | 2 | [
[
0.33148398995399475,
0.33148398995399475,
0
],
[
0,
0.6685159802436829,
0
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.6685159802436829,
0,
0
],
[
0.998150646686554,
0.6648173332214355,
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],
... | {
"a": 5.294048309326172,
"b": 5.294048309326172,
"c": 15.413978576660156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg2Ti | hard_negative | false | null | 0 | 0.207138 | 0.207138 | true | [
"metallic"
] | null |
mp-1094378 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0,
0.6726809740066528,
0
],
[
0.3273189961910248,
0.3273189961910248,
0
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
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0,
0
],
[
0.6666666865348816,
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],
... | {
"a": 6.0015459060668945,
"b": 6.0015459060668945,
"c": 17.071937561035156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Y2Mg | hard_negative | false | null | 0 | 0.127281 | 0.077696 | true | [
"metallic"
] | null |
mp-1094405 | [
"Mg",
"Y"
] | [
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
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],
[
0.6675580143928528,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16742932796478271
],
... | {
"a": 5.611313819885254,
"b": 5.611313819885254,
"c": 16.50977897644043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | YMg5 | hard_negative | false | null | 0 | 0.086532 | 0.048201 | true | [
"metallic"
] | null |
mp-1094421 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30
] | 18 | 2 | [
[
0.6702499985694885,
0,
0
],
[
0,
0.6702499985694885,
0
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.3297500014305115,
0.3297500014305115,
0
],
[
0.33691665530204773,
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0.3333333432674408
],
... | {
"a": 5.151627540588379,
"b": 5.151627540588379,
"c": 15.793697357177734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg2Zn | hard_negative | false | null | 0 | 0.092418 | 0.021582 | true | [
"metallic"
] | null |
mp-1094425 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30
] | 18 | 2 | [
[
0.3397926986217499,
0.3397926986217499,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.1666312962770462
],
[
0,
0.6602073311805725,
0
],
[
0.6602073311805725,
0,
0
],
[
0,
0,
0.1667020469903946
],
[
0.006459356751292944,
0.6... | {
"a": 5.339479923248291,
"b": 5.339479923248291,
"c": 15.085948944091797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Zn | hard_negative | false | null | 0 | 0.062291 | 0.026873 | true | [
"metallic"
] | null |
mp-1094500 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 18 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0.16687099635601044
],
[
0.3333333432674408,
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0.49979567527770996
],
[
0.6666666865348816,
0.3333333432674408,
0.50020432472229
],
[
0,
0,
0.8331289... | {
"a": 4.874105930328369,
"b": 4.874105930328369,
"c": 15.254377365112305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgZn2 | hard_negative | false | null | 0 | 0.141367 | 0.010737 | true | [
"metallic"
] | null |
mp-1094560 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
0.6601449847221375,
0,
0
],
[
0,
0.6601449847221375,
0
],
[
0.3333333432674408,
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],
[
0.33985498547554016,
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0
],
[
0.32681167125701904,
0.3333333432674408,
0.3333333432674408
],
... | {
"a": 5.622417449951172,
"b": 5.622417449951172,
"c": 15.958765983581543,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg2Sb | hard_negative | false | null | 0 | 0.23625 | -0.120526 | true | [
"metallic"
] | null |
mp-1094564 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51
] | 18 | 2 | [
[
0,
0.6667079925537109,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16646133363246918
],
[
0.6667079925537109,
0,
0
],
[
0.33329200744628906,
0.33329200744628906,
0
],
[
0,
0,
0.16687199473381042
],
[
0.6666666865348816,
0... | {
"a": 5.551641464233398,
"b": 5.551641464233398,
"c": 15.658567428588867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Sb | hard_negative | false | null | 0 | 0.122892 | -0.055496 | true | [
"metallic"
] | null |
mp-1094605 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.16710057854652405
],
[
0,
0,
0.16623276472091675
],
[
0.3333333432674408,
0.6666666865348816,
0.5004339218139648
],
[
0.6666666865348816,
0.3333333432674408,
0.49956610798835754
],
[
0,
0,
0.83376... | {
"a": 5.422191143035889,
"b": 5.422191143035889,
"c": 15.151348114013672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | LiMg2 | hard_negative | true | 6 | 0 | 0.033004 | -0.022746 | true | [
"li",
"metallic"
] | null |
mp-1094625 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31
] | 18 | 2 | [
[
0.3289717733860016,
0.3289717733860016,
0
],
[
0.6710282564163208,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0,
0.6710282564163208,
0
],
[
0.9956384301185608,
0.6623051166534424,
0.3333333432674408
],
[... | {
"a": 5.347788333892822,
"b": 5.347788333892822,
"c": 14.538086891174316,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg2Ga | hard_negative | false | null | 0 | 0.111066 | -0.005594 | true | [
"metallic"
] | null |
mp-1094638 | [
"Mg",
"Ga"
] | [
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 18 | 2 | [
[
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
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],
[
0,
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0
],
[
0.6666666865348816,
0.3333333432674408,
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],
... | {
"a": 5.1361541748046875,
"b": 5.1361541748046875,
"c": 14.278481483459473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgGa5 | hard_negative | false | null | 0 | 0.043475 | -0.024003 | true | [
"metallic"
] | null |
mp-1094644 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 18 | 2 | [
[
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],
[
0,
0,
0.1675003618001938
],
[
0.3333333432674408,
0.6666666865348816,
0.4991663098335266
],
[
0.6666666865348816,
0.3333333432674408,
0.5008336901664734
],
[
0,
0,
0.8324996... | {
"a": 5.269871234893799,
"b": 5.269871234893799,
"c": 13.840775489807129,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgGa2 | hard_negative | false | null | 0 | 0.055125 | -0.064449 | true | [
"metallic"
] | null |
mp-1094657 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31
] | 18 | 2 | [
[
0.33972838521003723,
0.33972838521003723,
0
],
[
0,
0,
0.16650553047657013
],
[
0.6602715849876404,
0,
0
],
[
0,
0.6602715849876404,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16682779788970947
],
[
0.006395056843757629,
... | {
"a": 5.377223014831543,
"b": 5.377223014831543,
"c": 15.10857105255127,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Ga | hard_negative | false | null | 0 | 0.05425 | -0.008277 | true | [
"metallic"
] | null |
mp-1094711 | [
"Mg",
"Ce"
] | [
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.33142000436782837,
0.33142000436782837,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.1666... | {
"a": 5.618788242340088,
"b": 5.618788242340088,
"c": 16.43305015563965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | CeMg5 | hard_negative | false | null | 0 | 0.136712 | 0.091342 | true | [
"metallic"
] | null |
mp-1094796 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48
] | 18 | 2 | [
[
0.6620420813560486,
0.6620420813560486,
0
],
[
0,
0,
0.16672644019126892
],
[
0,
0.3379579186439514,
0
],
[
0.3379579186439514,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16660688817501068
],
[
0.3287087380886078,
0.9... | {
"a": 5.439099311828613,
"b": 5.439099311828613,
"c": 15.29167652130127,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Cd | hard_negative | false | null | 0 | 0.035177 | 0.001265 | true | [
"metallic"
] | null |
mp-1094907 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48,
48,
48
] | 18 | 2 | [
[
0,
0.6683022975921631,
0
],
[
0.6683022975921631,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.3316977024078369,
0.3316977024078369,
0
],
[
0.6666666865348816,
0.001635623280890286,
0.3333333432674408
],
... | {
"a": 5.410351753234863,
"b": 5.410351753234863,
"c": 15.226947784423828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg2Cd | hard_negative | false | null | 0 | 0.036596 | -0.02886 | true | [
"metallic"
] | null |
mp-1100712 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 84 | 2 | [
[
0.9817723035812378,
0.7291266918182373,
0.11129766702651978
],
[
0.08136933296918869,
0.4147026538848877,
0.1666666716337204
],
[
0.2708733379840851,
0.25264567136764526,
0.11129766702651978
],
[
0.5852973461151123,
0.6666666865348816,
0.1666666716337204... | {
"a": 7.1807541847229,
"b": 7.1807541847229,
"c": 36.849708557128906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg9Si5 | hard_negative | false | null | 0 | 0.047605 | -0.057115 | true | [
"metallic"
] | null |
mp-1180144 | [
"Mn",
"Mo"
] | [
25,
25,
25,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 12 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.7926419973373413,
0,
0
],
[
0.5406913161277771,
0.8740246891975403,
0.6666666865348816
],
[... | {
"a": 11.25318717956543,
"b": 11.25318717956543,
"c": 2.5589895248413086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MnMo3 | hard_negative | false | null | 0 | 1.448165 | 1.448165 | true | [
"metallic"
] | null |
mp-1183822 | [
"Mg",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
12,
12,
12
] | 18 | 2 | [
[
0.3333333432674408,
0.32710573077201843,
0.1666666716337204
],
[
0.9937723875045776,
0.6666666865348816,
0.1666666716337204
],
[
0.672894299030304,
0.006227616686373949,
0.1666666716337204
],
[
0,
0,
0.3320960998535156
],
[
0.6666666865348816,
... | {
"a": 6.130517482757568,
"b": 6.130517482757568,
"c": 16.652795791625977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Dy5Mg | hard_negative | false | null | 0 | 0.050398 | 0.030772 | true | [
"metallic"
] | null |
mp-1184181 | [
"Mg",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
12,
12,
12
] | 18 | 2 | [
[
0.3333333432674408,
0.3292081356048584,
0.1666666716337204
],
[
0.99587482213974,
0.6666666865348816,
0.1666666716337204
],
[
0.6707918643951416,
0.004125196486711502,
0.1666666716337204
],
[
0,
0,
0.33211198449134827
],
[
0.6666666865348816,
... | {
"a": 6.0623674392700195,
"b": 6.0623674392700195,
"c": 16.499547958374023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Er5Mg | hard_negative | false | null | 0 | 0.040537 | 0.023252 | true | [
"metallic"
] | null |
mp-1184696 | [
"Mg",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
12,
12,
12
] | 18 | 2 | [
[
0.9953004717826843,
0.6666666865348816,
0.1666666716337204
],
[
0.6713661551475525,
0.004699506796896458,
0.1666666716337204
],
[
0.3333333432674408,
0.3286338150501251,
0.1666666716337204
],
[
0,
0,
0.33204108476638794
],
[
0.6666666865348816,
... | {
"a": 6.099756717681885,
"b": 6.099756717681885,
"c": 16.57558822631836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Ho5Mg | hard_negative | false | null | 0 | 0.051591 | 0.034625 | true | [
"metallic"
] | null |
mp-1185695 | [
"Mg",
"Au"
] | [
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6661449670791626,
0,
0
],
[
0,
0.6661449670791626,
0
],
[
0.3338550627231598,
0.3... | {
"a": 5.0203118324279785,
"b": 5.0203118324279785,
"c": 14.379759788513184,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgAu5 | hard_negative | false | null | 0 | 0.022363 | -0.248032 | true | [
"metallic"
] | null |
mp-1185699 | [
"Mg",
"Bi"
] | [
12,
12,
12,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 18 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.9763203263282776,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.309653669595718... | {
"a": 6.120614051818848,
"b": 6.120614051818848,
"c": 16.964902877807617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgBi5 | hard_negative | false | null | 0 | 0.134041 | 0.084412 | true | [
"metallic"
] | null |
mp-1185807 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
47,
47,
47
] | 18 | 2 | [
[
0.6589545607566833,
0,
0
],
[
0,
0.6589545607566833,
0
],
[
0.34104546904563904,
0.34104546904563904,
0
],
[
0,
0,
0.16560028493404388
],
[
0.6666666865348816,
0.3333333432674408,
0.16773304343223572
],
[
0.32562121748924255,
... | {
"a": 5.369960308074951,
"b": 5.369960308074951,
"c": 14.850624084472656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Ag | hard_negative | false | null | 0 | 0.032975 | -0.043831 | true | [
"metallic"
] | null |
mp-1185811 | [
"Mg",
"Ge"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
32,
32,
32
] | 18 | 2 | [
[
0.3333333432674408,
0.32782167196273804,
0.1666666716337204
],
[
0.9944883584976196,
0.6666666865348816,
0.1666666716337204
],
[
0.672178328037262,
0.005511666648089886,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.000441333337221294... | {
"a": 5.414088249206543,
"b": 5.414088249206543,
"c": 15.238054275512695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Ge | hard_negative | false | null | 0 | 0.11727 | -0.054679 | true | [
"metallic"
] | null |
mp-1185813 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79
] | 18 | 2 | [
[
0.3333333432674408,
0.3218126595020294,
0.1666666716337204
],
[
0.6781873106956482,
0.011520667001605034,
0.1666666716337204
],
[
0.9884793162345886,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.6666666865348816,
0.33153167366981506
... | {
"a": 5.367625713348389,
"b": 5.367625713348389,
"c": 14.846012115478516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Au | hard_negative | false | null | 0 | 0.083409 | -0.178331 | true | [
"metallic"
] | null |
mp-1185828 | [
"Mg",
"Te"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
52,
52,
52
] | 18 | 2 | [
[
0.6684529781341553,
0,
0
],
[
0.33154699206352234,
0.33154699206352234,
0
],
[
0,
0.6684529781341553,
0
],
[
0,
0,
0.17019200325012207
],
[
0.6666666865348816,
0.3333333432674408,
0.16314134001731873
],
[
0.33511966466903687,
... | {
"a": 5.577723979949951,
"b": 5.577723979949951,
"c": 15.854975700378418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Te | hard_negative | false | null | 0 | 0.224325 | -0.132865 | true | [
"metallic"
] | null |
mp-1185832 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
82,
82,
82
] | 18 | 2 | [
[
0.6668750047683716,
0,
0
],
[
0,
0.6668750047683716,
0
],
[
0.33312496542930603,
0.33312496542930603,
0
],
[
0,
0,
0.1674513965845108
],
[
0.6666666865348816,
0.3333333432674408,
0.1658819317817688
],
[
0.3335416913032532,
0.3... | {
"a": 5.557786464691162,
"b": 5.557786464691162,
"c": 15.717217445373535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5Pb | hard_negative | false | null | 0 | 0.028536 | 0.010349 | true | [
"metallic"
] | null |
mp-1185835 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
49,
49,
49
] | 18 | 2 | [
[
0.9997227787971497,
0.6666666865348816,
0.1666666716337204
],
[
0.6669439077377319,
0.0002772366569843143,
0.1666666716337204
],
[
0.3333333432674408,
0.33305609226226807,
0.1666666716337204
],
[
0,
0,
0.33268672227859497
],
[
0.6666666865348816,... | {
"a": 5.47741174697876,
"b": 5.47741174697876,
"c": 15.515396118164062,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg5In | hard_negative | false | null | 0 | 0.042903 | -0.006579 | true | [
"metallic"
] | null |
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