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-1106087 | [
"Ga",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
31,
31,
31,
31,
31,
31,
31,
31
] | 20 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.25
],
[
0.15702299773693085,
0.842976987361908,
0.5
],
[
0.842976987361908,
0.15702299773693085,
0.5
],
[
0.34297698736190796,
0.34297698736190796... | {
"a": 8.393973350524902,
"b": 8.393973350524902,
"c": 7.190723896026611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ce3Ga2 | hard_negative | false | null | 0 | 0.017467 | -0.492724 | true | [
"metallic"
] | null |
mp-1106135 | [
"Al",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0.8488503098487854,
0.1511497050523758,
0.5
],
[
0.1511497050523758,
0.8488503098487854,
0.5
],
[
0.348850280046463,
0.348850280046463,
... | {
"a": 8.153420448303223,
"b": 8.153420448303223,
"c": 7.590405464172363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ho3Al2 | hard_negative | false | null | 0 | 0.018532 | -0.37945 | true | [
"metallic"
] | null |
mp-1147607 | [
"S",
"In"
] | [
49,
49,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3064349889755249,
0.3064349889755249,
0
],
[
0.6935650110244751,
0.6935650110244751,
0
],
[
0.8064349889755249,
0.1935649961233139,
0.5
],
[
0.1935649961233139,
0.8064349889755249,
0.5
]... | {
"a": 6.152287006378174,
"b": 6.152287006378174,
"c": 3.96012806892395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | InS2 | hard_negative | false | null | 0 | 0.33724 | -0.282387 | true | [
"sulfide",
"metallic"
] | null |
mp-11725 | [
"C",
"O"
] | [
6,
6,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.32679283618927,
0.67320716381073,
0
],
[
0.67320716381073,
0.32679283618927,
0
],
[
0.82679283618927,
0.82679283618927,
0.5
],
[
0.17320716381072998,
0.17320716381072998,
0.5
]
] | {
"a": 4.761419296264648,
"b": 4.761419296264648,
"c": 3.836282253265381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | CO2 | general_inorganic | false | null | 6.4419 | 0.006945 | -1.761778 | false | [
"oxide"
] | null |
mp-1183765 | [
"Cr",
"Br"
] | [
24,
24,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.31801900267601013,
0.31801900267601013,
0
],
[
0.6819810271263123,
0.6819810271263123,
0
],
[
0.8180189728736877,
0.18198099732398987,
0.5
],
[
0.18198099732398987,
0.8180189728736877,
0.5... | {
"a": 6.741987228393555,
"b": 6.741987228393555,
"c": 3.748060941696167,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | CrBr2 | hard_negative | false | null | 0 | 0.085592 | -0.996545 | true | [
"halide",
"metallic"
] | null |
mp-1183892 | [
"Cl",
"Eu"
] | [
63,
63,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3035264015197754,
0.3035264015197754,
0
],
[
0.6964735984802246,
0.6964735984802246,
0
],
[
0.1964736133813858,
0.8035264015197754,
0.5
],
[
0.8035264015197754,
0.1964736133813858,
0.5
]... | {
"a": 6.671262741088867,
"b": 6.671262741088867,
"c": 4.412793159484863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | EuCl2 | general_inorganic | false | null | 1.2109 | 0.045195 | -2.628266 | false | [
"halide"
] | null |
mp-1184048 | [
"N",
"Eu"
] | [
63,
63,
63,
63,
7,
7
] | 6 | 2 | [
[
0.30756399035453796,
0.30756399035453796,
0
],
[
0.6924359798431396,
0.6924359798431396,
0
],
[
0.8075640201568604,
0.19243599474430084,
0.5
],
[
0.19243599474430084,
0.8075640201568604,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5... | {
"a": 6.314648151397705,
"b": 6.314648151397705,
"c": 3.6062679290771484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Eu2N | hard_negative | false | null | 0 | 0.066702 | -0.840461 | true | [
"metallic"
] | null |
mp-1184708 | [
"Ge",
"Br"
] | [
32,
32,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2976056933403015,
0.2976056933403015,
0
],
[
0.7023943066596985,
0.7023943066596985,
0
],
[
0.7976056933403015,
0.2023943066596985,
0.5
],
[
0.2023943066596985,
0.7976056933403015,
0.5
]... | {
"a": 6.685738563537598,
"b": 6.685738563537598,
"c": 4.092918395996094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | GeBr2 | general_inorganic | false | null | 1.4259 | 0.032695 | -0.89529 | false | [
"halide"
] | null |
mp-1184741 | [
"Br",
"Ho"
] | [
67,
67,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2824609875679016,
0.2824609875679016,
0
],
[
0.7175390124320984,
0.7175390124320984,
0
],
[
0.7824609875679016,
0.2175389975309372,
0.5
],
[
0.2175389975309372,
0.7824609875679016,
0.5
]... | {
"a": 7.277470111846924,
"b": 7.277470111846924,
"c": 3.6385281085968018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | HoBr2 | hard_negative | false | null | 0 | 0.136598 | -1.851612 | true | [
"halide",
"metallic"
] | null |
mp-1184879 | [
"Br",
"I"
] | [
53,
53,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25182101130485535,
0.25182101130485535,
0
],
[
0.748179018497467,
0.748179018497467,
0
],
[
0.751820981502533,
0.24817900359630585,
0.5
],
[
0.24817900359630585,
0.751820981502533,
0.5
]... | {
"a": 7.446156978607178,
"b": 7.446156978607178,
"c": 4.8564372062683105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | IBr2 | hard_negative | false | null | 0 | 0 | -0.29838 | true | [
"halide",
"metallic"
] | null |
mp-1186558 | [
"Br",
"Pm"
] | [
61,
61,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2800385057926178,
0.2800385057926178,
0
],
[
0.7199614644050598,
0.7199614644050598,
0
],
[
0.7800385355949402,
0.219961479306221,
0.5
],
[
0.219961479306221,
0.7800385355949402,
0.5
]
] | {
"a": 7.445237636566162,
"b": 7.445237636566162,
"c": 3.699181079864502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PmBr2 | hard_negative | false | null | 0 | 0.045208 | -1.965691 | true | [
"halide",
"metallic"
] | null |
mp-1188283 | [
"N",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
7,
7
] | 18 | 2 | [
[
0.15730278193950653,
0.8426972031593323,
0.5
],
[
0.8426972031593323,
0.15730278193950653,
0.5
],
[
0.6573027968406677,
0.6573027968406677,
0
],
[
0.34269723296165466,
0.34269723296165466,
0
],
[
0.6126722097396851,
0.38732779026031494,
0... | {
"a": 8.684593200683594,
"b": 8.684593200683594,
"c": 2.9654195308685303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | V8N | hard_negative | false | null | 0 | 0 | -0.377197 | true | [
"metallic"
] | null |
mp-1188363 | [
"Na",
"Ru"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
44,
44,
44,
44
] | 16 | 2 | [
[
0.6978129744529724,
0.9677349925041199,
0.5
],
[
0.3021869957447052,
0.03226500004529953,
0.5
],
[
0.1978130042552948,
0.5322650074958801,
0
],
[
0.8021870255470276,
0.4677349925041199,
0
],
[
0.9677349925041199,
0.6978129744529724,
0.5
... | {
"a": 9.410104751586914,
"b": 9.410104751586914,
"c": 4.794969081878662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Na3Ru | hard_negative | false | null | 0 | 0.873309 | 0.873309 | true | [
"metallic"
] | null |
mp-1188393 | [
"Ga",
"Re"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
75,
75,
75,
75
] | 16 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.33301159739494324,
0.6669883728027344,
0.24345837533473969
],
[
0.6669883728027344,
0.33301159739494324,
0.24345837533473969
],
[
0.1669884026050567... | {
"a": 6.4756035804748535,
"b": 6.4756035804748535,
"c": 7.027869701385498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ga3Re | hard_negative | false | null | 0 | 0.038573 | -0.110712 | true | [
"metallic"
] | null |
mp-1188702 | [
"Na",
"Os"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
76,
76,
76,
76
] | 16 | 2 | [
[
0.7025150060653687,
0.9665690064430237,
0.5
],
[
0.29748499393463135,
0.033431001007556915,
0.5
],
[
0.20251500606536865,
0.5334309935569763,
0
],
[
0.7974849939346313,
0.4665690064430237,
0
],
[
0.9665690064430237,
0.7025150060653687,
0.... | {
"a": 9.341814994812012,
"b": 9.341814994812012,
"c": 4.949688911437988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Na3Os | hard_negative | false | null | 0 | 1.178122 | 1.178122 | true | [
"metallic"
] | null |
mp-1188977 | [
"Ga",
"Rh"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45,
45
] | 16 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.3571106493473053,
0.6428893804550171,
0.2507213354110718
],
[
0.6428893804550171,
0.3571106493473053,
0.2507213354110718
],
[
0.1428893655538559,
... | {
"a": 6.48375129699707,
"b": 6.48375129699707,
"c": 6.5936784744262695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ga3Rh | hard_negative | false | null | 0 | 0.01192 | -0.42483 | true | [
"metallic"
] | null |
mp-1189634 | [
"Ga",
"Ir"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
77,
77,
77,
77
] | 16 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.3622359037399292,
0.6377640962600708,
0.2583727538585663
],
[
0.6377640962600708,
0.3622359037399292,
0.2583727538585663
],
[
0.137764111161232,
... | {
"a": 6.520933628082275,
"b": 6.520933628082275,
"c": 6.612855434417725,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ga3Ir | hard_negative | false | null | 0 | 0.022757 | -0.388645 | true | [
"metallic"
] | null |
mp-1192771 | [
"W",
"Os"
] | [
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 30 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.23608900606632233,
0.43138599395751953,
0.5
],
[
0.7639110088348389,
0.5686140060424805,
0.5
],
[
0.7360889911651611,
0.06861399859189987,
0
],
[
0.26391100883483887,
0.9313859939575195,
0... | {
"a": 9.712505340576172,
"b": 9.712505340576172,
"c": 5.004676818847656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | OsW2 | hard_negative | false | null | 0 | 0.029564 | 0.007132 | true | [
"metallic"
] | null |
mp-1192954 | [
"Nb",
"Pt"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 30 | 2 | [
[
0.3925460875034332,
0.6074538826942444,
0.5
],
[
0.6074538826942444,
0.3925460875034332,
0.5
],
[
0.8925461173057556,
0.8925461173057556,
0
],
[
0.10745389759540558,
0.10745389759540558,
0
],
[
0.4624679684638977,
0.8743726015090942,
0.5
... | {
"a": 9.991583824157715,
"b": 9.991583824157715,
"c": 5.164021015167236,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Nb2Pt | hard_negative | false | null | 0 | 0 | -0.516182 | true | [
"metallic"
] | null |
mp-1193202 | [
"Mo",
"Ru"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 30 | 2 | [
[
0.8923919796943665,
0.10760799795389175,
0.5
],
[
0.10760799795389175,
0.8923919796943665,
0.5
],
[
0.39239200949668884,
0.39239200949668884,
0
],
[
0.6076080203056335,
0.6076080203056335,
0
],
[
0.960457980632782,
0.37041500210762024,
0.... | {
"a": 9.637801170349121,
"b": 9.637801170349121,
"c": 4.977386951446533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Mo2Ru | hard_negative | false | null | 0 | 0.046111 | 0.023083 | true | [
"metallic"
] | null |
mp-1193531 | [
"Al",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 30 | 2 | [
[
0.8979833722114563,
0.10201661288738251,
0.5
],
[
0.10201661288738251,
0.8979833722114563,
0.5
],
[
0.3979834020137787,
0.3979834020137787,
0
],
[
0.6020166277885437,
0.6020166277885437,
0
],
[
0.9642137289047241,
0.37077102065086365,
0.5... | {
"a": 9.904598236083984,
"b": 9.904598236083984,
"c": 5.195449352264404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ta2Al | hard_negative | false | null | 0 | 0 | -0.295702 | true | [
"metallic"
] | null |
mp-1193848 | [
"Zr",
"Re"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] | 30 | 2 | [
[
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[
0.8986240029335022,
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[
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[
0.37009599804878235,
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0.5
... | {
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"c": 5.682098865509033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Zr2Re | hard_negative | false | null | 0 | 0.0844 | -0.128383 | true | [
"metallic"
] | null |
mp-1194495 | [
"Ta",
"Au"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 30 | 2 | [
[
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0.5
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[
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[
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0
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[
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0
],
[
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0.37131792306900024,
0.5
],
[... | {
"a": 10.067750930786133,
"b": 10.067750930786133,
"c": 5.200527191162109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ta2Au | hard_negative | false | null | 0 | 0 | -0.07043 | true | [
"metallic"
] | null |
mp-1195396 | [
"Ga",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 144 | 2 | [
[
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0.2528870105743408,
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],
[
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[
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[
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0.24711300432682037,
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... | {
"a": 11.907588005065918,
"b": 11.907588005065918,
"c": 17.190391540527344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Nb4Ga5 | hard_negative | false | null | 0 | 0.00317 | -0.404106 | true | [
"metallic"
] | null |
mp-1205302 | [
"O",
"Tc"
] | [
43,
43,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.2842373251914978,
0.7157626748085022,
0.5
],
[
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0
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[
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0.5
],
[
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]... | {
"a": 4.79506778717041,
"b": 4.79506778717041,
"c": 2.740082025527954,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | TcO2 | hard_negative | false | null | 0 | 0.078576 | -1.804789 | true | [
"oxide",
"metallic"
] | null |
mp-1207421 | [
"Zn",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
30,
30,
30,
30,
30,
30,
30,
30
] | 20 | 2 | [
[
0.5,
0,
0.25
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[
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0,
0.75
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[
0,
0.5,
0.25
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[
0,
0.5,
0.75
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[
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[
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],
[
0.2953498363494873,
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... | {
"a": 7.570402145385742,
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"c": 6.851021766662598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Zr3Zn2 | hard_negative | false | null | 0 | 0.031754 | -0.229089 | true | [
"metallic"
] | null |
mp-1238787 | [
"O",
"Na"
] | [
11,
11,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.11067300289869308,
0.8893269896507263,
0.5
],
[
0.8893269896507263,
0.11067300289869308,
0.5
],
[
0.3893269896507263,
0.3893269896507263,
0
],
[
0.6106730103492737,
0.6106730103492737,
0
... | {
"a": 4.328703880310059,
"b": 4.328703880310059,
"c": 4.578505039215088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | NaO2 | hard_negative | false | null | 0 | 0.065687 | -0.842041 | true | [
"oxide",
"metallic"
] | null |
mp-1249 | [
"F",
"Mg"
] | [
12,
12,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6970798373222351,
0.6970798373222351,
0
],
[
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0.5
],
[
0.3029201328754425,
0.3029201328754425,
0
],
[
0.8029201626777649,
0.1970798671245575,
0.5
]... | {
"a": 4.615196704864502,
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"c": 3.047783613204956,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | MgF2 | general_inorganic | false | null | 6.824 | 0 | -3.824041 | false | [
"halide"
] | null |
mp-12875 | [
"O",
"Re"
] | [
75,
75,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
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0
],
[
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0.5
],
[
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0
],
[
0.21758300065994263,
0.7824169993400574,
0.5
... | {
"a": 4.924958229064941,
"b": 4.924958229064941,
"c": 2.7427470684051514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | ReO2 | hard_negative | false | null | 0 | 0.123386 | -1.773938 | true | [
"oxide",
"metallic"
] | null |
mp-13151 | [
"B",
"N"
] | [
5,
5,
5,
5,
7,
7,
7,
7
] | 8 | 2 | [
[
0.8257169723510742,
0.1742829978466034,
0.5
],
[
0.3257170021533966,
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0
],
[
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0
],
[
0.1742829978466034,
0.8257169723510742,
0.5
],
[
0.8126009702682495,
0.8126009702682495,
0.5
... | {
"a": 4.424222946166992,
"b": 4.424222946166992,
"c": 2.550355911254883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | BN | general_inorganic | false | null | 4.7783 | 0.179176 | -1.233803 | false | null | null |
mp-13470 | [
"Al",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
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0,
0.75
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[
0.5,
0,
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[
0,
0.5,
0.75
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[
0,
0.5,
0.25
],
[
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0
],
[
0.34141838550567627,
0.6585816144943237,
0.5
],
[
0.6585816144943237,
0.34141838550567627... | {
"a": 7.653561592102051,
"b": 7.653561592102051,
"c": 6.98329496383667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Zr3Al2 | hard_negative | false | null | 0 | 0.036176 | -0.450382 | true | [
"metallic"
] | null |
mp-1619 | [
"Si",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 28 | 2 | [
[
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0,
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[
0.5,
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[
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[
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[
0,
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],
[
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],
[
0.5,
0.5,
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],
[
0,
0,
0.169897615909... | {
"a": 8.606468200683594,
"b": 8.606468200683594,
"c": 11.966863632202148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ba3Si4 | hard_negative | false | null | 0 | 0 | -0.36752 | true | [
"metallic"
] | null |
mp-16508 | [
"Al",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
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0.25
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[
0,
0.5,
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[
0.5,
0,
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[
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[
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],
[
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0.5
],
[
0.6517431139945984,
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... | {
"a": 7.997084140777588,
"b": 7.997084140777588,
"c": 7.432843208312988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Lu3Al2 | hard_negative | false | null | 0 | 0 | -0.378163 | true | [
"metallic"
] | null |
mp-16723 | [
"Al",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0,
0.5,
0.25
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[
0,
0.5,
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[
0.5,
0,
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[
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[
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],
[
0.3469046652317047,
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0.5
],
[
0.6530953645706177,
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... | {
"a": 8.236292839050293,
"b": 8.236292839050293,
"c": 7.678117275238037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Y3Al2 | hard_negative | false | null | 0 | 0.003479 | -0.385652 | true | [
"metallic"
] | null |
mp-17974 | [
"Na",
"Hg"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
80,
80,
80,
80,
80,
80,
80,
80
] | 20 | 2 | [
[
0,
0.5,
0.75
],
[
0,
0.5,
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],
[
0.5,
0,
0.75
],
[
0.5,
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],
[
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0
],
[
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0.6393967866897583,
0.5
],
[
0.6393967866897583,
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... | {
"a": 8.378475189208984,
"b": 8.378475189208984,
"c": 7.77589750289917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Na3Hg2 | hard_negative | false | null | 0 | 0 | -0.231264 | true | [
"metallic"
] | null |
mp-18167 | [
"Ca",
"Cd"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
48,
48,
48,
48,
48,
48,
48,
48
] | 20 | 2 | [
[
0.14540116488933563,
0.14540116488933563,
0
],
[
0.6454011797904968,
0.3545988202095032,
0.5
],
[
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0.6454011797904968,
0.5
],
[
0.8545988202095032,
0.8545988202095032,
0
],
[
0.19928428530693054,
0.19928428530693054,
0.... | {
"a": 8.79460620880127,
"b": 8.79460620880127,
"c": 8.07054328918457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ca3Cd2 | hard_negative | false | null | 0 | 0 | -0.273492 | true | [
"metallic"
] | null |
mp-18427 | [
"Al",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 30 | 2 | [
[
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0
],
[
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0.103500597178936,
0.5
],
[
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0.5
],
[
0.6035006046295166,
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0
],
[
0.12780852615833282,
0.4647846817970276,
0
],
... | {
"a": 9.992243766784668,
"b": 9.992243766784668,
"c": 5.18377685546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Nb2Al | hard_negative | false | null | 0 | 0 | -0.345805 | true | [
"metallic"
] | null |
mp-18614 | [
"Rh",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45,
45,
45
] | 16 | 2 | [
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0.15127916634082794,
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0.257301926612854
],
[
0.34872084856033325,
0.6512791514396667,
0.757301926612854
],
[
0.6512791514396667,
... | {
"a": 7.036382675170898,
"b": 7.036382675170898,
"c": 7.196641445159912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | In3Rh | hard_negative | false | null | 0 | 0 | -0.383183 | true | [
"metallic"
] | null |
mp-1873 | [
"F",
"Zn"
] | [
30,
30,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6968616247177124,
0.6968616247177124,
0
],
[
0.1968616247177124,
0.8031383752822876,
0.5
],
[
0.3031383752822876,
0.3031383752822876,
0
],
[
0.8031383752822876,
0.1968616247177124,
0.5
]... | {
"a": 4.702944278717041,
"b": 4.702944278717041,
"c": 3.132890224456787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | ZnF2 | general_inorganic | false | null | 3.4592 | 0 | -2.561514 | false | [
"halide"
] | null |
mp-19094 | [
"O",
"V"
] | [
23,
23,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
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0
],
[
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0
],
[
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0.5
],
[
0.799642026424408,
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0.5
]... | {
"a": 4.5072021484375,
"b": 4.5072021484375,
"c": 3.044450044631958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | VO2 | hard_negative | false | null | 0 | 0.042192 | -2.480276 | true | [
"oxide",
"metallic"
] | null |
mp-19177 | [
"O",
"Cr"
] | [
24,
24,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
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0
],
[
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0.5
],
[
0.8027430176734924,
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0
],
[
0.30274298787117004,
0.6972569823265076,
0.5... | {
"a": 4.409191608428955,
"b": 4.409191608428955,
"c": 2.913888454437256,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | CrO2 | hard_negative | false | null | 0.042 | 0 | -2.047701 | false | [
"oxide"
] | null |
mp-19372 | [
"O",
"W"
] | [
74,
74,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
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0.5
],
[
0.2008969932794571,
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0
],
[
0.7008969783782959,
0.7008969783782959,
0.5
],
[
0.7991030216217041,
0.2008969932794571,
0
]... | {
"a": 4.8207926750183105,
"b": 4.8207926750183105,
"c": 3.212557315826416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | WO2 | hard_negative | false | null | 0 | 0 | -2.036667 | true | [
"oxide",
"metallic"
] | null |
mp-2019999 | [
"O",
"Bi"
] | [
83,
83,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.3079380393028259,
0.6920619606971741,
0.5
],
[
0.8079380393028259,
0.8079380393028259,
0
],
[
0.19206194579601288,
0.19206194579601288,
0
],
[
0.6920619606971741,
0.3079380393028259,
0.5
... | {
"a": 5.112802982330322,
"b": 5.112802982330322,
"c": 3.533276319503784,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | BiO2 | hard_negative | false | null | 0 | 0.072394 | -1.38737 | true | [
"oxide",
"metallic"
] | null |
mp-20559 | [
"Co",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27
] | 16 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.6517366170883179,
0.34826338291168213,
0.7429850697517395
],
[
0.8482633829116821,
0.8482633829116821,
0.7570149302482605
],
[
0.15173663198947906,
... | {
"a": 6.180729389190674,
"b": 6.180729389190674,
"c": 6.3940229415893555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ga3Co | hard_negative | false | null | 0 | 0 | -0.200663 | true | [
"metallic"
] | null |
mp-20725 | [
"O",
"Pb"
] | [
82,
82,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3074289560317993,
0.3074289560317993,
0
],
[
0.8074289560317993,
0.19257104396820068,
0.5
],
[
0.19257104396820068,
0.8074289560317993,
0.5
],
[
0.6925710439682007,
0.6925710439682007,
0
... | {
"a": 4.994959831237793,
"b": 4.994959831237793,
"c": 3.409000873565674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PbO2 | hard_negative | false | null | 0 | 0 | -1.299647 | true | [
"oxide",
"metallic"
] | null |
mp-20994 | [
"O",
"Ta"
] | [
73,
73,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.28527599573135376,
0.7147240042686462,
0.5
],
[
0.7147240042686462,
0.28527599573135376,
0.5
],
[
0.21472400426864624,
0.21472400426864624,
0
],
[
0.7852759957313538,
0.7852759957313538,
0... | {
"a": 5.007145881652832,
"b": 5.007145881652832,
"c": 2.876101016998291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | TaO2 | hard_negative | false | null | 0 | 0.09079 | -3.032669 | true | [
"oxide",
"metallic"
] | null |
mp-21596 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 28 | 2 | [
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0.6695939898490906
],
[
0.5,
0.5,
0.16959400475025177
],
[
0.5,
0.5,
0.8304060101509094
],
[
0,
0,
0.33040601015... | {
"a": 8.678077697753906,
"b": 8.678077697753906,
"c": 12.255542755126953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ba3Ge4 | hard_negative | false | null | 0 | 0.001321 | -0.56854 | true | [
"metallic"
] | null |
mp-22236 | [
"Co",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
27,
27,
27,
27
] | 16 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.6539735198020935,
0.6539735198020935,
0.2574450373649597
],
[
0.8460264801979065,
0.1539735347032547,
0.7574450373649597
],
[
0.1539735347032547,
... | {
"a": 6.814876079559326,
"b": 6.814876079559326,
"c": 7.07716703414917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | In3Co | hard_negative | false | null | 0 | 0 | -0.016333 | true | [
"metallic"
] | null |
mp-2237 | [
"O",
"Te"
] | [
52,
52,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30243998765945435,
0.30243998765945435,
0
],
[
0.19755999743938446,
0.8024399876594543,
0.5
],
[
0.8024399876594543,
0.19755999743938446,
0.5
],
[
0.6975600123405457,
0.6975600123405457,
0... | {
"a": 5.097909927368164,
"b": 5.097909927368164,
"c": 3.4188621044158936,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | TeO2 | hard_negative | false | null | 0 | 0.225515 | -1.269545 | true | [
"oxide",
"metallic"
] | null |
mp-22904 | [
"Cl",
"Ca"
] | [
20,
20,
17,
17,
17,
17
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6967961192131042,
0.6967961192131042,
0
],
[
0.19679613411426544,
0.8032038807868958,
0.5
],
[
0.30320388078689575,
0.30320388078689575,
0
],
[
0.8032038807868958,
0.19679613411426544,
0.5... | {
"a": 6.405238628387451,
"b": 6.405238628387451,
"c": 4.184325218200684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | CaCl2 | general_inorganic | false | null | 5.3533 | 0.001869 | -2.645432 | false | [
"halide"
] | null |
mp-23710 | [
"H",
"Mg"
] | [
12,
12,
1,
1,
1,
1
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.695572018623352,
0.695572018623352,
0
],
[
0.19557200372219086,
0.804427981376648,
0.5
],
[
0.30442801117897034,
0.30442801117897034,
0
],
[
0.804427981376648,
0.19557200372219086,
0.5
]... | {
"a": 4.476694107055664,
"b": 4.476694107055664,
"c": 2.992537021636963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | MgH2 | general_inorganic | false | null | 3.7097 | 0 | -0.282719 | false | null | null |
mp-2533 | [
"O",
"Nb"
] | [
41,
41,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.7118313312530518,
0.7118313312530518,
0
],
[
0.21183131635189056,
0.7881686687469482,
0.5
],
[
0.28816866874694824,
0.28816866874694824,
0
],
[
0.7881686687469482,
0.21183131635189056,
0.5... | {
"a": 4.977334976196289,
"b": 4.977334976196289,
"c": 2.9277734756469727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | NbO2 | hard_negative | false | null | 0 | 0.047459 | -2.850169 | true | [
"oxide",
"metallic"
] | null |
mp-2657 | [
"O",
"Ti"
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.6956787109375,
0.6956787109375,
0.5
],
[
0.1956786811351776,
0.8043212890625,
0
],
[
0.8043212890625,
0.1956786811351776,
0
],
[
0.3043213188648224,
0.3043213188648224,
0.5
]
] | {
"a": 4.599837303161621,
"b": 4.599837303161621,
"c": 2.9592134952545166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | TiO2 | general_inorganic | false | null | 1.781 | 0.043639 | -3.464417 | false | [
"oxide"
] | null |
mp-2723 | [
"O",
"Ir"
] | [
77,
77,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6913366913795471,
0.6913366913795471,
0
],
[
0.1913367062807083,
0.8086633086204529,
0.5
],
[
0.3086633086204529,
0.3086633086204529,
0
],
[
0.8086633086204529,
0.1913367062807083,
0.5
]... | {
"a": 4.505313873291016,
"b": 4.505313873291016,
"c": 3.176706314086914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | IrO2 | hard_negative | false | null | 0 | 0 | -1.260893 | true | [
"oxide",
"metallic"
] | null |
mp-29771 | [
"C",
"Mg"
] | [
12,
12,
6,
6,
6,
6
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8876550197601318,
0.8876550197601318,
0
],
[
0.6123449802398682,
0.38765498995780945,
0.5
],
[
0.11234500259160995,
0.11234500259160995,
0
],
[
0.38765498995780945,
0.6123449802398682,
0.5... | {
"a": 3.950777053833008,
"b": 3.950777053833008,
"c": 4.987089157104492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | MgC2 | general_inorganic | false | null | 2.562 | 0.430231 | 0.430231 | false | null | null |
mp-31181 | [
"Al",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.1515192687511444,
0.1515192687511444,
0
],
[
0.6515192985534668,
0.3484807312488556,
0.5
],
[
0.3484807312488556,
0.6515192985534668,
... | {
"a": 8.113081932067871,
"b": 8.113081932067871,
"c": 7.540897369384766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Er3Al2 | hard_negative | false | null | 0 | 0.016947 | -0.373521 | true | [
"metallic"
] | null |
mp-3216741 | [
"O",
"Yb"
] | [
70,
70,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30308234691619873,
0.30308234691619873,
0
],
[
0.6969176530838013,
0.6969176530838013,
0
],
[
0.19691763818264008,
0.8030823469161987,
0.5
],
[
0.8030823469161987,
0.19691763818264008,
0.5... | {
"a": 5.094008922576904,
"b": 5.094008922576904,
"c": 3.422651529312134,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | YbO2 | hard_negative | false | null | 0 | 0.446873 | -2.930339 | true | [
"oxide",
"metallic"
] | null |
mp-510408 | [
"O",
"Mn"
] | [
25,
25,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3049161434173584,
0.3049161434173584,
0
],
[
0.8049161434173584,
0.1950838565826416,
0.5
],
[
0.6950838565826416,
0.6950838565826416,
0
],
[
0.1950838565826416,
0.8049161434173584,
0.5
]... | {
"a": 4.400418281555176,
"b": 4.400418281555176,
"c": 2.8670778274536133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | MnO2 | hard_negative | false | null | 0 | 0.046443 | -1.776085 | true | [
"oxide",
"metallic"
] | null |
mp-510536 | [
"O",
"Mo"
] | [
42,
42,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8047050833702087,
0.19529490172863007,
0
],
[
0.6952949166297913,
0.6952949166297913,
0.5
],
[
0.19529490172863007,
0.8047050833702087,
0
],
[
0.30470511317253113,
0.30470511317253113,
0.5... | {
"a": 4.635695457458496,
"b": 4.635695457458496,
"c": 3.1897003650665283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | MoO2 | hard_negative | false | null | 0 | 0 | -2.021555 | true | [
"oxide",
"metallic"
] | null |
mp-555908 | [
"F",
"Co"
] | [
27,
27,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3043367266654968,
0.3043367266654968,
0
],
[
0.6956632733345032,
0.6956632733345032,
0
],
[
0.8043367266654968,
0.19566325843334198,
0.5
],
[
0.19566325843334198,
0.8043367266654968,
0.5
... | {
"a": 4.643519401550293,
"b": 4.643519401550293,
"c": 3.199164628982544,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | CoF2 | general_inorganic | false | null | 2.2721 | 0 | -2.341685 | false | [
"halide"
] | null |
mp-555934 | [
"F",
"V"
] | [
23,
23,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6937155723571777,
0.6937155723571777,
0
],
[
0.19371560215950012,
0.8062844276428223,
0.5
],
[
0.3062843978404999,
0.3062843978404999,
0
],
[
0.8062844276428223,
0.19371560215950012,
0.5
... | {
"a": 4.777698516845703,
"b": 4.777698516845703,
"c": 3.2593538761138916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | VF2 | hard_negative | false | null | 0 | 0 | -3.016645 | true | [
"halide",
"metallic"
] | null |
mp-556911 | [
"F",
"Fe"
] | [
26,
26,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6984339356422424,
0.6984339356422424,
0
],
[
0.19843392074108124,
0.8015660643577576,
0.5
],
[
0.30156609416007996,
0.30156609416007996,
0
],
[
0.8015660643577576,
0.19843392074108124,
0.5... | {
"a": 4.649481296539307,
"b": 4.649481296539307,
"c": 3.338134288787842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | FeF2 | general_inorganic | false | null | 1.6921 | 0 | -2.590575 | false | [
"halide"
] | null |
mp-559798 | [
"F",
"Ni"
] | [
28,
28,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6963182091712952,
0.6963182091712952,
0
],
[
0.19631822407245636,
0.8036817908287048,
0.5
],
[
0.30368179082870483,
0.30368179082870483,
0
],
[
0.8036817908287048,
0.19631822407245636,
0.5... | {
"a": 4.632870197296143,
"b": 4.632870197296143,
"c": 3.079540491104126,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | NiF2 | general_inorganic | false | null | 4.9116 | 0 | -2.230657 | false | [
"halide"
] | null |
mp-570232 | [
"Cl",
"Tb"
] | [
65,
65,
65,
65,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0,
0,
0.6715112328529358
],
[
0,
0,
0.3284887373447418
],
[
0.5,
0.5,
0.8284887671470642
],
[
0.5,
0.5,
0.17151126265525818
],
[
0.7931392192840576,
0.20686079561710358,
0.8311993479728699
],
[
0.1922828108072281,
0.8077172040... | {
"a": 6.414825439453125,
"b": 6.414825439453125,
"c": 11.693230628967285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | TbCl3 | general_inorganic | false | null | 4.5219 | 0.016494 | -2.522903 | false | [
"halide"
] | null |
mp-571166 | [
"Ca",
"Br"
] | [
20,
20,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.1977190226316452,
0.8022809624671936,
0.5
],
[
0.6977190375328064,
0.6977190375328064,
0
],
[
0.302280992269516,
0.302280992269516,
0
],
[
0.8022809624671936,
0.1977190226316452,
0.5
]
] | {
"a": 6.808124542236328,
"b": 6.808124542236328,
"c": 4.379867076873779,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | CaBr2 | general_inorganic | false | null | 4.4482 | 0.001747 | -2.400654 | false | [
"halide"
] | null |
mp-571624 | [
"Al",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0,
0.5,
0.25
],
[
0.15077722072601318,
0.8492227792739868,
0.5
],
[
0.5,
0,
0.25
],
[
0.7982834577560425,
0.20171654224395752,
0
],
[
0.7017165422439575,
0.7017165422439575,
0.5
],
[
0,
0.5,
0.75
],
[
0.65077722072... | {
"a": 8.192138671875,
"b": 8.192138671875,
"c": 7.622350692749023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Dy3Al2 | hard_negative | false | null | 0 | 0.021736 | -0.377738 | true | [
"metallic"
] | null |
mp-630976 | [
"In",
"Ir"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
77,
77,
77,
77
] | 16 | 2 | [
[
0.8502465486526489,
0.8502465486526489,
0.257009893655777
],
[
0.6497534513473511,
0.35024651885032654,
0.7570099234580994
],
[
0.6497534513473511,
0.35024651885032654,
0.24299010634422302
],
[
0.5,
0,
0
],
[
0.35024651885032654,
0.6497534513... | {
"a": 7.047138214111328,
"b": 7.047138214111328,
"c": 7.268721580505371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | In3Ir | hard_negative | false | null | 0 | 0.004296 | -0.271095 | true | [
"metallic"
] | null |
mp-636368 | [
"Fe",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26
] | 16 | 2 | [
[
0.3445531129837036,
0.6554468870162964,
0.7634950280189514
],
[
0.15544690191745758,
0.15544690191745758,
0.7365049719810486
],
[
0.6554468870162964,
0.3445531129837036,
0.2365049570798874
],
[
0.6554468870162964,
0.3445531129837036,
0.7634950280189514
... | {
"a": 6.183549404144287,
"b": 6.183549404144287,
"c": 6.498356819152832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ga3Fe | general_inorganic | false | null | 0.2215 | 0 | -0.238247 | false | null | null |
mp-672204 | [
"Ga",
"Ru"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44,
44
] | 16 | 2 | [
[
0.8456591367721558,
0.8456591367721558,
0.7344526648521423
],
[
0.34565913677215576,
0.6543408632278442,
0.23445264995098114
],
[
0.15434084832668304,
0.15434084832668304,
0.26554733514785767
],
[
0.15434084832668304,
0.15434084832668304,
0.7344526648521... | {
"a": 6.4653849601745605,
"b": 6.4653849601745605,
"c": 6.73114538192749,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ga3Ru | general_inorganic | false | null | 0.3787 | 0 | -0.400381 | false | null | null |
mp-680640 | [
"N",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 38 | 2 | [
[
0.6224849820137024,
0.11935500055551529,
0
],
[
0.6718189716339111,
0.6718189716339111,
0
],
[
0.9697409868240356,
0.7888759970664978,
0
],
[
0.03025900013744831,
0.2111240029335022,
0
],
[
0.8281810283660889,
0.17181900143623352,
0.5
]... | {
"a": 13.94902229309082,
"b": 13.94902229309082,
"c": 3.658945083618164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ca11N8 | hard_negative | false | null | 0 | 0.201076 | -0.733346 | true | [
"metallic"
] | null |
mp-6947 | [
"O",
"Si"
] | [
14,
14,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6931610107421875,
0.6931610107421875,
0
],
[
0.8068389892578125,
0.1931609958410263,
0.5
],
[
0.3068389892578125,
0.3068389892578125,
0
],
[
0.1931609958410263,
0.8068389892578125,
0.5
]... | {
"a": 4.233169078826904,
"b": 4.233169078826904,
"c": 2.693495035171509,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | SiO2 | general_inorganic | false | null | 5.0337 | 0.201711 | -3.07112 | false | [
"oxide",
"silicate"
] | null |
mp-714972 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8
] | 18 | 2 | [
[
0.38330399990081787,
0.12909799814224243,
0.5
],
[
0.6166960000991821,
0.8709020018577576,
0.5
],
[
0.11669600009918213,
0.6290979981422424,
0
],
[
0.8833039999008179,
0.37090200185775757,
0
],
[
0.12909799814224243,
0.38330399990081787,
... | {
"a": 8.883981704711914,
"b": 8.883981704711914,
"c": 3.026228904724121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | V8O | hard_negative | false | null | 0 | 1.378093 | 0.908733 | true | [
"oxide",
"metallic"
] | null |
mp-725 | [
"O",
"Rh"
] | [
45,
45,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3067261874675751,
0.3067261874675751,
0
],
[
0.8067261576652527,
0.19327382743358612,
0.5
],
[
0.19327382743358612,
0.8067261576652527,
0.5
],
[
0.6932738423347473,
0.6932738423347473,
0
... | {
"a": 4.487317085266113,
"b": 4.487317085266113,
"c": 3.0899689197540283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | RhO2 | hard_negative | false | null | 0 | 0 | -1.218955 | true | [
"oxide",
"metallic"
] | null |
mp-7507 | [
"Li",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
3,
3,
3,
3,
3,
3,
3,
3
] | 20 | 2 | [
[
0.8496854305267334,
0.1503145694732666,
0
],
[
0.6503145694732666,
0.6503145694732666,
0.5
],
[
0.3496854305267334,
0.3496854305267334,
0.5
],
[
0.1503145694732666,
0.8496854305267334,
0
],
[
0.7116790413856506,
0.7116790413856506,
0
],... | {
"a": 9.801263809204102,
"b": 9.801263809204102,
"c": 8.781088829040527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Sr3Li2 | hard_negative | true | 8 | 0 | 0.021186 | 0.021186 | true | [
"li",
"metallic"
] | null |
mp-757186 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0,
0,
0.8263459801673889
],
[
0.5,
0.5,
0.6736540198326111
],
[
0.5,
0.5,
0.3263460099697113
],
[
0,
0,
0.1736540049314499
],
[
0.826790988445282,
0.826790988445282,
0
],
[
0.6993259787559509,
0.3006739914417267,
0.8137770... | {
"a": 4.999745845794678,
"b": 4.999745845794678,
"c": 8.776177406311035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | MnF3 | general_inorganic | false | null | 1.0699 | 0.042535 | -2.722296 | false | [
"halide"
] | null |
mp-765663 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.5,
0.5,
0.327800989151001
],
[
0.5,
0.5,
0.672199010848999
],
[
0,
0,
0.17219899594783783
],
[
0,
0,
0.827800989151001
],
[
0.6814810037612915,
0.3185189962387085,
0.5
],
[
0.7117140293121338,
0.2882860004901886,
0.82032... | {
"a": 4.869936943054199,
"b": 4.869936943054199,
"c": 9.031371116638184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | VF3 | hard_negative | false | null | 0 | 0.051424 | -3.187104 | true | [
"halide",
"metallic"
] | null |
mp-775909 | [
"O",
"Zr"
] | [
40,
40,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.3055959939956665,
0.6944040060043335,
0.5
],
[
0.1944040209054947,
0.1944040209054947,
0
],
[
0.8055959939956665,
0.8055959939956665,
0
],
[
0.6944040060043335,
0.3055959939956665,
0.5
]... | {
"a": 4.8677077293396,
"b": 4.8677077293396,
"c": 3.2587997913360596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | ZrO2 | general_inorganic | false | null | 3.4318 | 0.062655 | -3.750963 | false | [
"oxide"
] | null |
mp-776532 | [
"O",
"Hf"
] | [
72,
72,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.8050448894500732,
0.19495512545108795,
0.5
],
[
0.30504488945007324,
0.30504488945007324,
0
],
[
0.6949551105499268,
0.6949551105499268,
0
],
[
0.19495512545108795,
0.8050448894500732,
0.5... | {
"a": 4.813532829284668,
"b": 4.813532829284668,
"c": 3.2054154872894287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | HfO2 | general_inorganic | false | null | 3.9025 | 0.03698 | -3.982831 | false | [
"oxide"
] | null |
mp-825 | [
"O",
"Ru"
] | [
44,
44,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.19455784559249878,
0.8054421544075012,
0.5
],
[
0.8054421544075012,
0.19455784559249878,
0.5
],
[
0.6945578455924988,
0.6945578455924988,
0
],
[
0.3054421544075012,
0.3054421544075012,
0
... | {
"a": 4.4825005531311035,
"b": 4.4825005531311035,
"c": 3.1113414764404297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | RuO2 | hard_negative | false | null | 0 | 0 | -1.457662 | true | [
"oxide",
"metallic"
] | null |
mp-8282 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
7,
7
] | 6 | 2 | [
[
0.20298737287521362,
0.7970126271247864,
0.5
],
[
0.7029873728752136,
0.7029873728752136,
0
],
[
0.7970126271247864,
0.20298737287521362,
0.5
],
[
0.2970126271247864,
0.2970126271247864,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
... | {
"a": 4.942326068878174,
"b": 4.942326068878174,
"c": 3.0297093391418457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ti2N | hard_negative | false | null | 0 | 0 | -1.454285 | true | [
"metallic"
] | null |
mp-8462 | [
"Al",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0.8454912900924683,
0.8454912900924683,
0
],
[
0.34549129009246826,
0.6545087099075317,
0.5
],
[
0.6545087099075317,
0.34549129009246826,
0.5
],
[
0.15450870990753174,
0.15450870990753174,
0
],
[
0.29780811071395874,
0.7021918892860413,
0... | {
"a": 7.535623073577881,
"b": 7.535623073577881,
"c": 6.867707252502441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Hf3Al2 | hard_negative | false | null | 0 | 0.039703 | -0.377015 | true | [
"metallic"
] | null |
mp-850222 | [
"O",
"Fe"
] | [
26,
26,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.190543994307518,
0.8094559907913208,
0.5
],
[
0.3094559907913208,
0.3094559907913208,
0
],
[
0.6905440092086792,
0.6905440092086792,
0
],
[
0.8094559907913208,
0.190543994307518,
0.5
]
] | {
"a": 4.609413146972656,
"b": 4.609413146972656,
"c": 2.9771080017089844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | FeO2 | hard_negative | false | null | 0 | 0.145179 | -1.277398 | true | [
"oxide",
"metallic"
] | null |
mp-856 | [
"O",
"Sn"
] | [
50,
50,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.8059722781181335,
0.19402770698070526,
0.5
],
[
0.19402770698070526,
0.8059722781181335,
0.5
],
[
0.30597230792045593,
0.30597230792045593,
0
],
[
0.6940277218818665,
0.6940277218818665,
0... | {
"a": 4.76481819152832,
"b": 4.76481819152832,
"c": 3.2074997425079346,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | SnO2 | general_inorganic | false | null | 0.6519 | 0 | -2.107482 | false | [
"oxide"
] | null |
mp-861727 | [
"Br",
"Pu"
] | [
94,
94,
35,
35,
35,
35
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.7831881046295166,
0.7831881046295166,
0
],
[
0.2168118953704834,
0.2168118953704834,
0
],
[
0.7168118953704834,
0.2831881046295166,
0.5
],
[
0.2831881046295166,
0.7168118953704834,
0.5
]... | {
"a": 7.433981418609619,
"b": 7.433981418609619,
"c": 3.8699464797973633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PuBr2 | hard_negative | false | null | 0 | 0.011403 | -1.634767 | true | [
"halide",
"metallic"
] | null |
mp-861871 | [
"Se",
"I"
] | [
34,
34,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.32815563678741455,
0.32815563678741455,
0
],
[
0.6718443632125854,
0.6718443632125854,
0
],
[
0.8281556367874146,
0.17184436321258545,
0.5
],
[
0.17184436321258545,
0.8281556367874146,
0.5... | {
"a": 8.284933090209961,
"b": 8.284933090209961,
"c": 3.920593738555908,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | SeI2 | general_inorganic | false | null | 0.9079 | 0 | -0.185478 | false | [
"halide"
] | null |
mp-861891 | [
"Se",
"Br"
] | [
34,
34,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.33799299597740173,
0.33799299597740173,
0
],
[
0.6620069742202759,
0.6620069742202759,
0
],
[
0.8379930257797241,
0.16200700402259827,
0.5
],
[
0.16200700402259827,
0.8379930257797241,
0.5... | {
"a": 8.183694839477539,
"b": 8.183694839477539,
"c": 3.672545909881592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | SeBr2 | general_inorganic | false | null | 0.8221 | 0.167462 | -0.391003 | false | [
"halide"
] | null |
mp-861968 | [
"Cl",
"Er"
] | [
68,
68,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.28017300367355347,
0.28017300367355347,
0
],
[
0.7198269963264465,
0.7198269963264465,
0
],
[
0.7801730036735535,
0.21982699632644653,
0.5
],
[
0.21982699632644653,
0.7801730036735535,
0.5... | {
"a": 6.84093713760376,
"b": 6.84093713760376,
"c": 3.4375410079956055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | ErCl2 | hard_negative | false | null | 0 | 0.130121 | -2.031574 | true | [
"halide",
"metallic"
] | null |
mp-862329 | [
"Sc",
"I"
] | [
21,
21,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2932659983634949,
0.2932659983634949,
0
],
[
0.7067340016365051,
0.7067340016365051,
0
],
[
0.7932659983634949,
0.20673400163650513,
0.5
],
[
0.20673400163650513,
0.7932659983634949,
0.5
... | {
"a": 7.239999771118164,
"b": 7.239999771118164,
"c": 4.106572151184082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | ScI2 | hard_negative | false | null | 0 | 0.115836 | -1.261713 | true | [
"halide",
"metallic"
] | null |
mp-862373 | [
"S",
"Sc"
] | [
21,
21,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.29680898785591125,
0.29680898785591125,
0
],
[
0.7031909823417664,
0.7031909823417664,
0
],
[
0.7968090176582336,
0.20319099724292755,
0.5
],
[
0.20319099724292755,
0.7968090176582336,
0.5... | {
"a": 6.061861038208008,
"b": 6.061861038208008,
"c": 3.771367073059082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | ScS2 | hard_negative | false | null | 0 | 0.314399 | -1.495296 | true | [
"sulfide",
"metallic"
] | null |
mp-862565 | [
"Sc",
"Br"
] | [
21,
21,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2904757559299469,
0.2904757559299469,
0
],
[
0.7095242142677307,
0.7095242142677307,
0
],
[
0.2095242440700531,
0.7904757857322693,
0.5
],
[
0.7904757857322693,
0.2095242440700531,
0.5
]... | {
"a": 6.720361232757568,
"b": 6.720361232757568,
"c": 3.7554776668548584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | ScBr2 | hard_negative | false | null | 0 | 0.04227 | -1.796606 | true | [
"halide",
"metallic"
] | null |
mp-862601 | [
"Rh",
"I"
] | [
45,
45,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3050360083580017,
0.3050360083580017,
0
],
[
0.6949639916419983,
0.6949639916419983,
0
],
[
0.8050360083580017,
0.19496400654315948,
0.5
],
[
0.19496400654315948,
0.8050360083580017,
0.5
... | {
"a": 6.405873775482178,
"b": 6.405873775482178,
"c": 4.189188003540039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | RhI2 | hard_negative | false | null | 0 | 0.148665 | -0.355119 | true | [
"halide",
"metallic"
] | null |
mp-862773 | [
"Te",
"I"
] | [
52,
52,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3277069926261902,
0.3277069926261902,
0
],
[
0.6722930073738098,
0.6722930073738098,
0
],
[
0.8277069926261902,
0.17229300737380981,
0.5
],
[
0.17229300737380981,
0.8277069926261902,
0.5
... | {
"a": 8.862293243408203,
"b": 8.862293243408203,
"c": 4.176313877105713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | TeI2 | general_inorganic | false | null | 0.7359 | 0.068623 | -0.288183 | false | [
"halide"
] | null |
mp-862845 | [
"Cl",
"Ir"
] | [
77,
77,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30399399995803833,
0.30399399995803833,
0
],
[
0.6960060000419617,
0.6960060000419617,
0
],
[
0.8039939999580383,
0.19600600004196167,
0.5
],
[
0.19600600004196167,
0.8039939999580383,
0.5... | {
"a": 5.657688140869141,
"b": 5.657688140869141,
"c": 3.7622249126434326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | IrCl2 | hard_negative | false | null | 0 | 0.474951 | -0.080397 | true | [
"halide",
"metallic"
] | null |
mp-862855 | [
"O",
"Pa"
] | [
91,
91,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3085870146751404,
0.3085870146751404,
0
],
[
0.6914129853248596,
0.6914129853248596,
0
],
[
0.8085870146751404,
0.1914130002260208,
0.5
],
[
0.1914130002260208,
0.8085870146751404,
0.5
]... | {
"a": 5.19169282913208,
"b": 5.19169282913208,
"c": 3.6425271034240723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PaO2 | hard_negative | false | null | 0 | 0.184631 | -3.837991 | true | [
"oxide",
"metallic"
] | null |
mp-862868 | [
"Br",
"Pb"
] | [
82,
82,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30115604400634766,
0.30115604400634766,
0
],
[
0.6988439559936523,
0.6988439559936523,
0
],
[
0.19884395599365234,
0.8011560440063477,
0.5
],
[
0.8011560440063477,
0.19884395599365234,
0.5... | {
"a": 7.106864929199219,
"b": 7.106864929199219,
"c": 4.582520961761475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PbBr2 | general_inorganic | false | null | 2.5746 | 0.010891 | -1.282486 | false | [
"halide"
] | null |
mp-862871 | [
"Cl",
"Pb"
] | [
82,
82,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30290690064430237,
0.30290690064430237,
0
],
[
0.69709312915802,
0.69709312915802,
0
],
[
0.19709311425685883,
0.80290687084198,
0.5
],
[
0.80290687084198,
0.19709311425685883,
0.5
]
] | {
"a": 6.747847557067871,
"b": 6.747847557067871,
"c": 4.4347710609436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PbCl2 | general_inorganic | false | null | 3.1026 | 0.042926 | -1.265812 | false | [
"halide"
] | null |
mp-863016 | [
"F",
"Rb"
] | [
37,
37,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3665657639503479,
0.3665657639503479,
0
],
[
0.6334342360496521,
0.6334342360496521,
0
],
[
0.8665657639503479,
0.1334342509508133,
0.5
],
[
0.1334342509508133,
0.8665657639503479,
0.5
]... | {
"a": 5.136622428894043,
"b": 5.136622428894043,
"c": 5.2888712882995605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | RbF2 | general_inorganic | false | null | 1.4294 | 0.051614 | -2.115344 | false | [
"halide"
] | null |
mp-863657 | [
"Cl",
"Pm"
] | [
61,
61,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2790684700012207,
0.2790684700012207,
0
],
[
0.7209315299987793,
0.7209315299987793,
0
],
[
0.2209315150976181,
0.7790684700012207,
0.5
],
[
0.7790684700012207,
0.2209315150976181,
0.5
]... | {
"a": 7.080102443695068,
"b": 7.080102443695068,
"c": 3.5165700912475586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PmCl2 | hard_negative | false | null | 0 | 0 | -2.184053 | true | [
"halide",
"metallic"
] | null |
mp-863764 | [
"Br",
"Te"
] | [
52,
52,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.33661800622940063,
0.33661800622940063,
0
],
[
0.6633819937705994,
0.6633819937705994,
0
],
[
0.8366180062294006,
0.16338199377059937,
0.5
],
[
0.16338199377059937,
0.8366180062294006,
0.5... | {
"a": 8.620129585266113,
"b": 8.620129585266113,
"c": 3.9346349239349365,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | TeBr2 | general_inorganic | false | null | 0.6717 | 0.137787 | -0.541532 | false | [
"halide"
] | null |
mp-864616 | [
"Cl",
"I"
] | [
53,
53,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3565180003643036,
0.3565180003643036,
0
],
[
0.6434820294380188,
0.6434820294380188,
0
],
[
0.8565179705619812,
0.1434819996356964,
0.5
],
[
0.1434819996356964,
0.8565179705619812,
0.5
]... | {
"a": 7.959991931915283,
"b": 7.959991931915283,
"c": 4.350741863250732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | ICl2 | hard_negative | false | null | 0 | 0.19913 | -0.39862 | true | [
"halide",
"metallic"
] | null |
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