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-706531 | [
"Ge",
"Ru"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44,
44,
44
] | 20 | 2 | [
[
0.3267347514629364,
0.3267347514629364,
0.75
],
[
0.3267347514629364,
0.673265278339386,
0.25
],
[
0.8484002947807312,
0.7169821858406067,
0.41399216651916504
],
[
0.8484002947807312,
0.2830178439617157,
0.913992166519165
],
[
0.7169821858406067,... | {
"a": 5.7390289306640625,
"b": 5.7390289306640625,
"c": 9.279688835144043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 116 | Ge3Ru2 | general_inorganic | false | null | 0.3435 | 0.006218 | -0.327249 | false | null | null |
mp-1190410 | [
"Se",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.2512495219707489,
0.4916799068450928,
0.7254857420921326
],
[
0.2487504631280899,
0.9916799068450928,
0.7254857420921326
],
[
0.7487504482269287,
0.5083200931549072,
0.7254857420921326
],
[
0.7512495517730713,
0.008320090360939503,
0.7254857420921326
... | {
"a": 8.408635139465332,
"b": 8.408635139465332,
"c": 8.620887756347656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 117 | PrSe2 | hard_negative | false | null | 0 | 0.021254 | -1.869376 | true | [
"metallic"
] | null |
mp-1227527 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.760998010635376,
0.9989320039749146,
0.23900100588798523
],
[
0.0010679999832063913,
0.760998010635376,
0.7609990239143372
],
[
0.23900200426578522,
0.0010679999832063913,
0.23900100588798523
],
[
0.9989320039749146,
0.23900200426578522,
0.760999023914... | {
"a": 7.895606994628906,
"b": 7.895606994628906,
"c": 5.560838222503662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 117 | Bi4O7 | hard_negative | false | null | 0 | 0.15913 | -1.410072 | true | [
"oxide",
"metallic"
] | null |
mp-637599 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.49258899688720703,
0.249332994222641,
0.24900099635124207
],
[
0.249332994222641,
0.507411003112793,
0.7509989738464355
],
[
0.507411003112793,
0.7506669759750366,
0.24900099635124207
],
[
0.007410999853163958,
0.7493330240249634,
0.24900099635124207
... | {
"a": 7.9162092208862305,
"b": 7.9162092208862305,
"c": 5.5922369956970215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 117 | Bi2O3 | hard_negative | false | null | 0 | 0.358081 | -1.283646 | true | [
"oxide",
"metallic"
] | null |
mp-1077536 | [
"Zn",
"Sb"
] | [
30,
30,
51,
51,
51,
51
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.352893203496933,
0.8528931736946106,
0.25
],
[
0.1471068114042282,
0.352893203496933,
0.75
],
[
0.8528931736946106,
0.6471068263053894,
0.75
],
[
0.6471068263053894,
0.1471068114042282,
0.... | {
"a": 6.833975791931152,
"b": 6.833975791931152,
"c": 3.2265231609344482,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | ZnSb2 | hard_negative | false | null | 0 | 0.141359 | 0.100394 | true | [
"metallic"
] | null |
mp-1080308 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.29671618342399597,
0.9529563784599304,
0.45333507657051086
],
[
0.7967162132263184,
0.5470436215400696,
0.9533351063728333
],
[
0.04704359918832779,
0.29671618342399597,
0.5466648936271667
],
[
0.5470436215400696,
0.20328381657600403,
0.046664919704198... | {
"a": 11.511448860168457,
"b": 11.511448860168457,
"c": 11.606452941894531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | CeSe2 | general_inorganic | false | null | 0.9095 | 0.531363 | -1.407765 | false | null | null |
mp-1097859 | [
"Mn",
"Ge"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.0869780033826828
],
[
0,
0.5,
0.913021981716156
],
[
0,
0.5,
0.586978018283844
],
[
0.5,
0,
0.4130220115184784
... | {
"a": 5.704243183135986,
"b": 5.704243183135986,
"c": 13.828889846801758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | Mn3Ge5 | hard_negative | false | null | 0 | 0.013796 | -0.078274 | true | [
"metallic"
] | null |
mp-1181401 | [
"Ga",
"Ir"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
0.3278380036354065,
0.6867750287055969,
0.6533399820327759
],
[
0.7415149807929993,
0.1576099991798401,
0.4427419900894165
],
[
0.8168669939041138,
0.6831330060958862,
0.75
],
[
0.8423900008201599,
0.7415149807929993,
0.5572580099105835
],
[
0.31... | {
"a": 5.875907897949219,
"b": 5.875907897949219,
"c": 15.160553932189941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | Ga5Ir3 | hard_negative | false | null | 0 | 0.208866 | -0.327689 | true | [
"metallic"
] | null |
mp-1207419 | [
"Zr",
"Bi"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0,
0.5,
0.08766099065542221
],
[
0.5,
0,
0.9123390316963196
],
[
0.5,
0,
0.5876609683036804
],
[
0,
0.5,
0.4123390018939972
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.8250676989555359
],
[
0,
... | {
"a": 7.0234551429748535,
"b": 7.0234551429748535,
"c": 17.181970596313477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | Zr3Bi5 | hard_negative | false | null | 0 | 0.003664 | -0.296631 | true | [
"metallic"
] | null |
mp-558200 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.20581920444965363,
0.4510069489479065,
0.9491785764694214
],
[
0.0489930585026741,
0.2941807806491852,
0.5508214235305786
],
[
0.9510069489479065,
0.7058191895484924,
0.5508214235305786
],
[
0.4510069489479065,
0.7941808104515076,
0.05082143098115921
... | {
"a": 6.85758113861084,
"b": 6.85758113861084,
"c": 7.033071517944336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | SiO2 | general_inorganic | false | null | 5.6429 | 0.072619 | -3.200212 | false | [
"oxide",
"silicate"
] | null |
mp-567968 | [
"Si",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 120 | 2 | [
[
0,
0.5,
0.5236258506774902
],
[
0,
0.5,
0.4302307665348053
],
[
0.5,
0,
0.11151862889528275
],
[
0.5,
0.5,
0.9525601863861084
],
[
0.5,
0,
0.5697692632675171
],
[
0.5,
0.5,
0.770797073841095
],
[
0.5,
0,
0.... | {
"a": 5.490935325622559,
"b": 5.490935325622559,
"c": 47.722190856933594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | Mn11Si19 | general_inorganic | false | null | 0.8909 | 0.007096 | -0.278257 | false | null | null |
mp-569901 | [
"Ge",
"Mo"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 144 | 2 | [
[
0.16408799588680267,
0.8433629870414734,
0.4235909879207611
],
[
0.20606699585914612,
0.14977100491523743,
0.9661279916763306
],
[
0.8108940124511719,
0.14936399459838867,
0.11825700104236603
],
[
0.8309730291366577,
0.6537870168685913,
0.402819991111755... | {
"a": 6.032742977142334,
"b": 6.032742977142334,
"c": 64.13074493408203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | Ge23Mo13 | hard_negative | false | null | 0 | 0.037248 | -0.113878 | true | [
"metallic"
] | null |
mp-579963 | [
"Cr",
"Ge"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 120 | 2 | [
[
0,
0.5,
0.5237706303596497
],
[
0.5,
0,
0.38766834139823914
],
[
0.5,
0.5,
0.8649118542671204
],
[
0,
0,
0.5468540191650391
],
[
0.5,
0.5,
0.40945956110954285
],
[
0,
0.5,
0.06890764832496643
],
[
0.5,
0,
0... | {
"a": 5.802887916564941,
"b": 5.802887916564941,
"c": 52.37109375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | Cr11Ge19 | hard_negative | false | null | 0 | 0.043539 | 0.043539 | true | [
"metallic"
] | null |
mp-672326 | [
"Ru",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
44,
44,
44,
44
] | 16 | 2 | [
[
0.5,
0.5,
0.2568869888782501
],
[
0,
0,
0.7568870186805725
],
[
0.840919017791748,
0.6521940231323242,
0.988660991191864
],
[
0,
0,
0.24311299622058868
],
[
0.659080982208252,
0.15219399333000183,
0.488660991191864
],
[
0.34091898... | {
"a": 7.092154026031494,
"b": 7.092154026031494,
"c": 7.355496883392334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | In3Ru | general_inorganic | false | null | 0.2095 | 0.000303 | -0.23567 | false | null | null |
mp-680383 | [
"V",
"Ge"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
... | 192 | 2 | [
[
0.5,
0.5,
0.14642886817455292
],
[
0.5,
0.5,
0.79322350025177
],
[
0.5,
0.5,
0.6767576336860657
],
[
0,
0.5,
0.954903244972229
],
[
0,
0,
0.1166575625538826
],
[
0,
0.5,
0.7785415053367615
],
[
0.5,
0.5,
0.... | {
"a": 5.924176216125488,
"b": 5.924176216125488,
"c": 84.06295776367188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 118 | V17Ge31 | hard_negative | false | null | 0 | 0.013547 | -0.200119 | true | [
"metallic"
] | null |
mp-1009818 | [
"C",
"N"
] | [
6,
6,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.11191000044345856
],
[
0,
0,
0.38809001445770264
],
[
0,
0,
0.6119099855422974
],
[
0.5,
0.5,
0.8880900144577026
]
] | {
"a": 2.4690001010894775,
"b": 2.4690001010894775,
"c": 5.991000175476074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | CN2 | general_inorganic | false | null | 0.1347 | 0.730337 | 0.730337 | false | null | null |
mp-1057216 | [
"Li",
"S"
] | [
3,
3,
16,
16
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
]
] | {
"a": 2.9924960136413574,
"b": 2.9924960136413574,
"c": 7.483975887298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | LiS | hard_negative | true | 2 | 0 | 0.309249 | -0.875894 | true | [
"li",
"sulfide",
"metallic"
] | null |
mp-1077125 | [
"B",
"C"
] | [
5,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.3437190055847168
],
[
0,
0,
0.1562809944152832
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.41988399624824524
],
[
0.5,
0,
0.08011599630117416
],
[
0,
0,
0... | {
"a": 2.516050100326538,
"b": 2.516050100326538,
"c": 11.409762382507324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | BC5 | hard_negative | false | null | 0 | 0.250323 | 0.22312 | true | [
"metallic"
] | null |
mp-1101854 | [
"Li",
"B"
] | [
3,
3,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 24 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.15988300740718842
],
[
0,
0,
0.3401170074939728
],
[
0.8012775182723999,
0.8012775182723999,
0.5
],
[
0.6987224817276001,
0.6987224817276001,
0
],
[
0.301277488470077... | {
"a": 4.515727996826172,
"b": 4.515727996826172,
"c": 8.173507690429688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | LiB11 | hard_negative | true | 2 | 0 | 0.830562 | 0.735385 | true | [
"li",
"metallic"
] | null |
mp-1198372 | [
"Nb",
"Bi"
] | [
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41,
41,
41,
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41,
41,
41,
41,
41,
41,
41,
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41,
41,
41,
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83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
... | 126 | 2 | [
[
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[
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[
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[
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... | {
"a": 11.2846040725708,
"b": 11.2846040725708,
"c": 29.54795265197754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | Nb16Bi47 | hard_negative | false | null | 0 | 0.268656 | 0.2583 | true | [
"metallic"
] | null |
mp-1218964 | [
"Sn",
"Bi"
] | [
50,
50,
83,
83
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
]
] | {
"a": 6.163063049316406,
"b": 6.163063049316406,
"c": 3.2663111686706543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | SnBi | hard_negative | false | null | 0 | 0.134028 | 0.134028 | true | [
"metallic"
] | null |
mp-1220609 | [
"Cr",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 48 | 2 | [
[
0,
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[
0,
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],
[
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0.25
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[
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],
[
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[
0.197016999125480... | {
"a": 8.01207447052002,
"b": 8.01207447052002,
"c": 10.780287742614746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | NbCr2 | hard_negative | false | null | 0 | 0.229518 | 0.229518 | true | [
"metallic"
] | null |
mp-1223637 | [
"In",
"Sb"
] | [
49,
49,
51,
51
] | 4 | 2 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.889480113983154,
"b": 5.889480113983154,
"c": 3.272753953933716,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | InSb | hard_negative | false | null | 0 | 0.115913 | -0.122108 | true | [
"metallic"
] | null |
mp-1223902 | [
"Te",
"Hg"
] | [
80,
80,
52,
52
] | 4 | 2 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.091206073760986,
"b": 6.091206073760986,
"c": 3.1188199520111084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | HgTe | hard_negative | false | null | 0 | 0.186236 | -0.0039 | true | [
"metallic"
] | null |
mp-1224785 | [
"Ga",
"Sb"
] | [
31,
31,
51,
51
] | 4 | 2 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.5068678855896,
"b": 5.5068678855896,
"c": 3.1814138889312744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | GaSb | hard_negative | false | null | 0 | 0.184747 | -0.044525 | true | [
"metallic"
] | null |
mp-1226722 | [
"Cd",
"Te"
] | [
48,
48,
52,
52
] | 4 | 2 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.999407768249512,
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"c": 3.1659939289093018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | CdTe | hard_negative | false | null | 0 | 0.364069 | -0.196672 | true | [
"metallic"
] | null |
mp-1228806 | [
"Al",
"Sb"
] | [
13,
13,
51,
51
] | 4 | 2 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.435435771942139,
"b": 5.435435771942139,
"c": 3.200014114379883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | AlSb | hard_negative | false | null | 0 | 0.238581 | -0.014394 | true | [
"metallic"
] | null |
mp-181 | [
"K",
"Ga"
] | [
19,
19,
19,
19,
19,
19,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24 | 2 | [
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],
[
0,
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[
0,
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[
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[
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0
],
[
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0,
0.27816903591156006
... | {
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"c": 14.711207389831543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | KGa3 | general_inorganic | false | null | 0.2163 | 0 | -0.172616 | false | null | null |
mp-2362466 | [
"Ga",
"As"
] | [
31,
31,
33,
33
] | 4 | 2 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.158000946044922,
"b": 5.158000946044922,
"c": 2.906989336013794,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | GaAs | hard_negative | false | null | 0 | 0.352699 | -0.093578 | true | [
"metallic"
] | null |
mp-30589 | [
"Cu",
"La"
] | [
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57,
57,
57,
57,
57,
57,
57,
57,
57,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 90 | 2 | [
[
0,
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0
],
[
0,
0,
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],
[
0.5,
0.5,
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[
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[
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[
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],
[
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... | {
"a": 8.837188720703125,
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"c": 19.049428939819336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | LaCu4 | hard_negative | false | null | 0 | 0.007858 | -0.144846 | true | [
"metallic"
] | null |
mp-31493 | [
"Ga",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24 | 2 | [
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0
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[
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[
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],
[
0.5,
0.5,
0
],
[
0,
0.207947388291... | {
"a": 6.31483268737793,
"b": 6.31483268737793,
"c": 14.91977596282959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | RbGa3 | general_inorganic | false | null | 0.1472 | 0 | -0.168807 | false | null | null |
mp-32880 | [
"Cu",
"Br"
] | [
29,
29,
35,
35
] | 4 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.095076084136963,
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"c": 5.532688140869141,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | CuBr | general_inorganic | false | null | 0.4449 | 0.001042 | -0.51657 | false | [
"halide"
] | null |
mp-542339 | [
"In",
"Cs"
] | [
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55,
55,
55,
55,
55,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 24 | 2 | [
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0
],
[
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0.5,
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[
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0.5,
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],
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[
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[
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0.19672679... | {
"a": 7.143290996551514,
"b": 7.143290996551514,
"c": 16.91581153869629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | CsIn3 | hard_negative | false | null | 0 | 0 | -0.28025 | true | [
"metallic"
] | null |
mp-567752 | [
"In",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 20 | 2 | [
[
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],
[
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],
[
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],
[
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[
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[
0,
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],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]... | {
"a": 6.969692230224609,
"b": 6.969692230224609,
"c": 16.78626823425293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | Cs2In3 | hard_negative | false | null | 0 | 0.001915 | -0.29669 | true | [
"metallic"
] | null |
mp-574338 | [
"Ga",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24 | 2 | [
[
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0
],
[
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[
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0,
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],
[
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0.5
],
[
0,
0.5,
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],
[
0,
0.5,
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],
[
0.7094953060150146,
0.5,
0.27483999729156494... | {
"a": 6.404019832611084,
"b": 6.404019832611084,
"c": 15.255518913269043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | CsGa3 | hard_negative | false | null | 0 | 0 | -0.215088 | true | [
"metallic"
] | null |
mp-600067 | [
"O",
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 168 | 2 | [
[
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],
[
0.11234849691390991,
0.8868770003318787,
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],
[
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0.11312299966812134,
0.11262024939060211
],
[
0.38687700033187866,
0.3876515030860901,
0.387379735708236... | {
"a": 13.582661628723145,
"b": 13.582661628723145,
"c": 22.066743850708008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | SiO2 | general_inorganic | false | null | 5.8489 | 0.033441 | -3.23939 | false | [
"oxide",
"silicate"
] | null |
mp-632219 | [
"H",
"Zr"
] | [
40,
40,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
]
] | {
"a": 3.287816047668457,
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"c": 5.008798122406006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | ZrH | hard_negative | false | null | 0 | 0.096271 | -0.395258 | true | [
"metallic"
] | null |
mp-639682 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0,
0,
0
],
[
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0.5,
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],
[
0,
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],
[
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],
[
0.2940070927143097,
0.5,
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],
[
0.5,
0.5,
0.5
... | {
"a": 7.193679332733154,
"b": 7.193679332733154,
"c": 12.127172470092773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | SiO2 | general_inorganic | false | null | 5.7946 | 0.034761 | -3.23807 | false | [
"oxide",
"silicate"
] | null |
mp-684580 | [
"Ag",
"I"
] | [
47,
47,
53,
53
] | 4 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.789159774780273,
"b": 4.789159774780273,
"c": 6.389545917510986,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 119 | AgI | general_inorganic | false | null | 1.3143 | 0.003859 | -0.463901 | false | [
"halide"
] | null |
mp-10032 | [
"Ge",
"Os"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76
] | 12 | 2 | [
[
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0.5,
0.5320361256599426
],
[
0.3560594618320465,
0.5,
0.46796390414237976
],
[
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0,
0.10856938362121582
],
[
0.6012614369392395,
0,
0.8914306163787842
],
[
0.1439405381679535,
0,
0.5320361256599426
... | {
"a": 9.001245498657227,
"b": 3.1140849590301514,
"c": 7.716203689575195,
"alpha": 90,
"beta": 119.20988464355469,
"gamma": 90
} | 12 | Ge2Os | hard_negative | false | null | 0 | 0 | -0.083479 | true | [
"metallic"
] | null |
mp-1025067 | [
"Ge",
"Re"
] | [
75,
75,
75,
75,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
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0.5,
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],
[
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0.5,
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],
[
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0,
0.8097702264785767
],
[
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0,
0.19022977352142334
],
[
0.8503915071487427,
0,
0.4597727954387665
... | {
"a": 9.051641464233398,
"b": 3.2105700969696045,
"c": 7.524377822875977,
"alpha": 90,
"beta": 117.81303405761719,
"gamma": 90
} | 12 | ReGe2 | hard_negative | false | null | 0 | 0.014889 | 0.014889 | true | [
"metallic"
] | null |
mp-1025159 | [
"Rh",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45
] | 14 | 2 | [
[
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0.5,
0.5463585257530212
],
[
0.12112805247306824,
0,
0.45364147424697876
],
[
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0.5,
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],
[
0.365567147731781,
0,
0.019297370687127113
],
[
0.8788719773292542,
0,
0.5463585257530212
... | {
"a": 13.014530181884766,
"b": 3.983647108078003,
"c": 6.8501362800598145,
"alpha": 90,
"beta": 119.01846313476562,
"gamma": 90
} | 12 | Te4Rh3 | hard_negative | false | null | 0 | 0 | -0.435489 | true | [
"metallic"
] | null |
mp-1025442 | [
"I",
"Ir"
] | [
77,
77,
77,
77,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0,
0.8334360122680664,
0.5
],
[
0.5,
0.6665639877319336,
0.5
],
[
0.5,
0.3334360122680664,
0.5
],
[
0,
0.1665639728307724,
0.5
],
[
0.7558494210243225,
0.6781638860702515,
0.28014829754829407
],
[
0.7441505789756775,
0.8218361... | {
"a": 6.886004447937012,
"b": 11.946109771728516,
"c": 7.1110687255859375,
"alpha": 90,
"beta": 107.07279205322266,
"gamma": 90
} | 12 | IrI3 | general_inorganic | false | null | 1.3847 | 0 | -0.44097 | false | [
"halide"
] | null |
mp-1028 | [
"V",
"Te"
] | [
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 2 | [
[
0.7427234649658203,
0,
0.7106848955154419
],
[
0.7572765350341797,
0.5,
0.2893151044845581
],
[
0,
0,
0
],
[
0.24272343516349792,
0.5,
0.7106848955154419
],
[
0.2572765648365021,
0,
0.2893151044845581
],
[
0.5,
0.5,
0
],... | {
"a": 14.03491497039795,
"b": 3.997764825820923,
"c": 6.915975093841553,
"alpha": 90,
"beta": 117.84809875488281,
"gamma": 90
} | 12 | V3Te4 | hard_negative | false | null | 0 | 0.014481 | -0.559394 | true | [
"metallic"
] | null |
mp-1038767 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48,
48,
48
] | 8 | 2 | [
[
0.3784063160419464,
0.5,
0.20801474153995514
],
[
0.1215936690568924,
0,
0.791985273361206
],
[
0.8784063458442688,
0,
0.20801474153995514
],
[
0.6215936541557312,
0.5,
0.791985273361206
],
[
0.12726649641990662,
0.5,
0.29057949781417847
... | {
"a": 11.460131645202637,
"b": 3.092740058898926,
"c": 5.266737937927246,
"alpha": 90,
"beta": 114.45158386230469,
"gamma": 90
} | 12 | MgCd | hard_negative | false | null | 0 | 0.038186 | -0.056446 | true | [
"metallic"
] | null |
mp-1038816 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12,
12,
12
] | 8 | 2 | [
[
0.3569716215133667,
0.5,
0.5553219318389893
],
[
0.1430283933877945,
0,
0.44467809796333313
],
[
0.8569716215133667,
0,
0.5553219318389893
],
[
0.6430283784866333,
0.5,
0.44467809796333313
],
[
0.12899881601333618,
0.5,
0.9341916441917419... | {
"a": 11.209278106689453,
"b": 3.385115623474121,
"c": 5.943700313568115,
"alpha": 90,
"beta": 111.51526641845703,
"gamma": 90
} | 12 | CeMg | hard_negative | false | null | 0 | 0.01645 | -0.019942 | true | [
"metallic"
] | null |
mp-1038896 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
83,
83,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0.19946299493312836,
0,
0.6438329815864563
],
[
0.30053699016571045,
0.5,
0.3561669886112213
],
[
0.6994630098342896,
0.5,
0.6438329815864563
],
[
0.8005369901657104,
0,
0.3561669886112213
],
[
0.3434619903564453,
0.5,
0.9663299918174744
... | {
"a": 13.321443557739258,
"b": 3.5627939701080322,
"c": 7.929988861083984,
"alpha": 90,
"beta": 107.98064422607422,
"gamma": 90
} | 12 | MgBi2 | hard_negative | false | null | 0 | 0.094179 | -0.00508 | true | [
"metallic"
] | null |
mp-1038906 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
83,
83,
83,
83
] | 12 | 2 | [
[
0.19188499450683594,
0.5,
0.12921099364757538
],
[
0.47186899185180664,
0.5,
0.18207000195980072
],
[
0.028131000697612762,
0,
0.8179299831390381
],
[
0.30811500549316406,
0,
0.8707889914512634
],
[
0.6918849945068359,
0,
0.12921099364757... | {
"a": 12.994128227233887,
"b": 3.359231948852539,
"c": 7.540647029876709,
"alpha": 90,
"beta": 106.89512634277344,
"gamma": 90
} | 12 | Mg2Bi | hard_negative | false | null | 0 | 0.161428 | 0.01254 | true | [
"metallic"
] | null |
mp-1038936 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
83,
83,
83,
83
] | 8 | 2 | [
[
0.6271020174026489,
0.5,
0.7914429903030396
],
[
0.8728979825973511,
0,
0.20855699479579926
],
[
0.12710200250148773,
0,
0.7914429903030396
],
[
0.37289801239967346,
0.5,
0.20855699479579926
],
[
0.8815510272979736,
0.5,
0.721975982189178... | {
"a": 11.821049690246582,
"b": 3.5655040740966797,
"c": 5.3241705894470215,
"alpha": 90,
"beta": 101.47203063964844,
"gamma": 90
} | 12 | MgBi | hard_negative | false | null | 0 | 0.081487 | -0.067401 | true | [
"metallic"
] | null |
mp-1038955 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5138814449310303,
0,
0.3173719048500061
],
[
0.9861185550689697,
0.5,
0.6826280951499939
],
[
0.01388143002986908,
0.5,
0.3173719048500061
],
[
0.4861185848712921,
0,
0.6826280951499939
],
[
0.7922936081886292,
0,
0.35491257905960083
... | {
"a": 13.260944366455078,
"b": 3.1802704334259033,
"c": 7.435354709625244,
"alpha": 90,
"beta": 102.98164367675781,
"gamma": 90
} | 12 | CeMg2 | hard_negative | false | null | 0 | 0.030144 | -0.018379 | true | [
"metallic"
] | null |
mp-1039008 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12
] | 12 | 2 | [
[
0.31181061267852783,
0,
0.8888209462165833
],
[
0.017271580174565315,
0,
0.7838309407234192
],
[
0.9827284216880798,
0,
0.21616902947425842
],
[
0.6881893873214722,
0,
0.11117904633283615
],
[
0.8118106126785278,
0.5,
0.8888209462165833
... | {
"a": 10.422136306762695,
"b": 3.1912693977355957,
"c": 9.611753463745117,
"alpha": 90,
"beta": 111.76434326171875,
"gamma": 90
} | 12 | Ce2Mg | hard_negative | false | null | 0 | 0.050065 | 0.025804 | true | [
"metallic"
] | null |
mp-1039108 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8254050016403198,
0,
0.36455199122428894
],
[
0.6745949983596802,
0.5,
0.6354479789733887
],
[
0.3254050016403198,
0.5,
0.36455199122428894
],
[
0.17459499835968018,
0,
0.6354479789733887
],
[
0.6367890238761902,
0.5,
0.0324579998850822... | {
"a": 12.833477973937988,
"b": 3.54913592338562,
"c": 7.88414192199707,
"alpha": 90,
"beta": 107.48890686035156,
"gamma": 90
} | 12 | CaMg2 | hard_negative | false | null | 0 | 0.109269 | -0.008229 | true | [
"metallic"
] | null |
mp-1039204 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0.8075055480003357,
0,
0.3580726683139801
],
[
0.6924944519996643,
0.5,
0.6419273018836975
],
[
0.3075055181980133,
0.5,
0.3580726683139801
],
[
0.1924944818019867,
0,
0.6419273018836975
],
[
0.6381574869155884,
0.5,
0.021802140399813652
... | {
"a": 11.710010528564453,
"b": 3.071223735809326,
"c": 7.493045330047607,
"alpha": 90,
"beta": 108.58953857421875,
"gamma": 90
} | 12 | MgCd2 | hard_negative | false | null | 0 | 0.059305 | -0.003783 | true | [
"metallic"
] | null |
mp-1039319 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48
] | 12 | 2 | [
[
0.8037723302841187,
0.5,
0.8557532429695129
],
[
0.5268423557281494,
0.5,
0.7985296845436096
],
[
0.9731576442718506,
0,
0.20147033035755157
],
[
0.6962276697158813,
0,
0.14424674212932587
],
[
0.30377233028411865,
0,
0.8557532429695129
... | {
"a": 11.852021217346191,
"b": 3.114307165145874,
"c": 7.305283546447754,
"alpha": 90,
"beta": 105.99822235107422,
"gamma": 90
} | 12 | Mg2Cd | hard_negative | false | null | 0 | 0.058543 | -0.006913 | true | [
"metallic"
] | null |
mp-1039350 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12,
12,
12
] | 8 | 2 | [
[
0.39487534761428833,
0.5,
0.1704544872045517
],
[
0.10512465983629227,
0,
0.8295454978942871
],
[
0.8948753476142883,
0,
0.1704544872045517
],
[
0.6051246523857117,
0.5,
0.8295454978942871
],
[
0.14831209182739258,
0.5,
0.361680269241333
... | {
"a": 12.371783256530762,
"b": 3.751650094985962,
"c": 5.818995952606201,
"alpha": 90,
"beta": 111.00528717041016,
"gamma": 90
} | 12 | CaMg | hard_negative | false | null | 0 | 0.047776 | -0.040348 | true | [
"metallic"
] | null |
mp-1039397 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12
] | 12 | 2 | [
[
0.17077426612377167,
0.5,
0.12528559565544128
],
[
0.4714699685573578,
0.5,
0.2772601842880249
],
[
0.028530040755867958,
0,
0.7227398157119751
],
[
0.3292257487773895,
0,
0.8747144341468811
],
[
0.6707742810249329,
0,
0.12528559565544128... | {
"a": 13.439908981323242,
"b": 3.7730231285095215,
"c": 8.934574127197266,
"alpha": 90,
"beta": 110.3053207397461,
"gamma": 90
} | 12 | Ca2Mg | hard_negative | false | null | 0 | 0.035187 | -0.023562 | true | [
"metallic"
] | null |
mp-1045643 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0,
0.5,
0.5
],
[
0.8440539836883545,
0.5,
0.9629510045051575
],
[
0.6559460163116455,
0,
0.03704899922013283
],
[
0.7428269982337952,
0.5,
0.5765429735183716
],
[
0.7571730017662048,
0,
0.42345699667930603
],
[
0.5681890249252319,... | {
"a": 9.814064025878906,
"b": 2.918987989425659,
"c": 17.75140953063965,
"alpha": 90,
"beta": 98.47501373291016,
"gamma": 90
} | 12 | Ti9O13 | hard_negative | false | null | 0 | 0.140704 | -3.126782 | true | [
"oxide",
"metallic"
] | null |
mp-1045694 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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,
0.5,
0.5
],
[
0.8525279760360718,
0.5,
0.9581230282783508
],
[
0.6474720239639282,
0,
0.04187700152397156
],
[
0.7511730194091797,
0.5,
0.5824729800224304
],
[
0.7488269805908203,
0,
0.4175269901752472
],
[
0.5606380105018616,
... | {
"a": 9.838357925415039,
"b": 2.9454259872436523,
"c": 16.220355987548828,
"alpha": 90,
"beta": 98.98979949951172,
"gamma": 90
} | 12 | Cu9O13 | hard_negative | false | null | 0 | 0.193558 | -0.666585 | true | [
"oxide",
"metallic"
] | null |
mp-1045826 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0,
0.5,
0.5
],
[
0.8552070260047913,
0.5,
0.959201991558075
],
[
0.6447929739952087,
0,
0.04079800099134445
],
[
0.7523120045661926,
0.5,
0.5814419984817505
],
[
0.7476879954338074,
0,
0.4185580015182495
],
[
0.5591859817504883,
... | {
"a": 10.045995712280273,
"b": 3.0183160305023193,
"c": 17.139022827148438,
"alpha": 90,
"beta": 99.03006744384766,
"gamma": 90
} | 12 | Cr9O13 | general_inorganic | false | null | 0.7342 | 0.292728 | -2.038002 | false | [
"oxide"
] | null |
mp-1045833 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0,
0.5,
0.5
],
[
0.8534349799156189,
0.5,
0.9575170278549194
],
[
0.6465650200843811,
0,
0.042482998222112656
],
[
0.749862015247345,
0.5,
0.5825350284576416
],
[
0.750137984752655,
0,
0.4174650013446808
],
[
0.5633320212364197,
... | {
"a": 10.25910758972168,
"b": 3.0765440464019775,
"c": 17.10125160217285,
"alpha": 90,
"beta": 97.66909790039062,
"gamma": 90
} | 12 | Mn9O13 | hard_negative | false | null | 0 | 0.22809 | -1.79744 | true | [
"oxide",
"metallic"
] | null |
mp-1045896 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
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,
0.5,
0.5
],
[
0.8511275053024292,
0.5,
0.9542750120162964
],
[
0.6488724946975708,
0,
0.04572499915957451
],
[
0.7499334812164307,
0.5,
0.5875939726829529
],
[
0.7500665187835693,
0,
0.41240599751472473
],
[
0.5626149773597717,... | {
"a": 9.896821975708008,
"b": 2.9263930320739746,
"c": 15.808485984802246,
"alpha": 90,
"beta": 99.685791015625,
"gamma": 90
} | 12 | Ni9O13 | hard_negative | false | null | 0 | 0.199608 | -0.799563 | true | [
"oxide",
"metallic"
] | null |
mp-1045898 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0,
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0.5
],
[
0.8571109771728516,
0.5,
0.957610011100769
],
[
0.6428890228271484,
0,
0.04239000007510185
],
[
0.7584059834480286,
0.5,
0.5819460153579712
],
[
0.7415940165519714,
0,
0.4180540144443512
],
[
0.5699759721755981,
... | {
"a": 10.317173957824707,
"b": 2.9412078857421875,
"c": 17.719242095947266,
"alpha": 90,
"beta": 98.27503204345703,
"gamma": 90
} | 12 | V9O13 | hard_negative | false | null | 0 | 0.220392 | -2.275753 | true | [
"oxide",
"metallic"
] | null |
mp-1061769 | [
"Cr",
"Se"
] | [
24,
24,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.3132747411727905,
0,
0.8729543685913086
],
[
0.18672525882720947,
0.5,
0.1270456463098526
],
[
0.8132747411727905,
0.5,
0.8729543685913086
],
[
0.6867252588272095,
0,
0.1270456463098526
]
... | {
"a": 5.992336273193359,
"b": 3.4577739238739014,
"c": 11.776320457458496,
"alpha": 90,
"beta": 94.6451416015625,
"gamma": 90
} | 12 | CrSe2 | hard_negative | false | null | 0 | 0.015384 | -0.753173 | true | [
"metallic"
] | null |
mp-1061823 | [
"C",
"Ca"
] | [
20,
20,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.9999979734420776,
0,
0.16150200366973877
],
[
0.0000019999999949504854,
0,
0.8384979963302612
],
[
0.4999980032444,
0.5,
0.16150200366973877
],
[
0.5000020265579224,
0.5,
0.8384979963302612
... | {
"a": 25.34362030029297,
"b": 16.035438537597656,
"c": 13.847538948059082,
"alpha": 90,
"beta": 107.11656188964844,
"gamma": 90
} | 12 | CaC2 | general_inorganic | false | null | 2.4591 | 3.953648 | 3.815619 | false | null | null |
mp-1062030 | [
"S",
"Ti"
] | [
22,
22,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.18953348696231842,
0.5,
0.12524563074111938
],
[
0.3104664981365204,
0,
0.8747543692588806
],
[
0.6895334720611572,
0,
0.12524563074111938
],
[
0.8104665279388428,
0.5,
0.8747543692588806
... | {
"a": 5.935729026794434,
"b": 3.4269871711730957,
"c": 11.245869636535645,
"alpha": 90,
"beta": 95.53937530517578,
"gamma": 90
} | 12 | TiS2 | hard_negative | false | null | 0.0511 | 0.003541 | -1.603973 | false | [
"sulfide"
] | null |
mp-1062114 | [
"Sm",
"Hg"
] | [
62,
62,
80,
80,
80,
80
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6614584922790527,
0,
0.34009796380996704
],
[
0.33854153752326965,
0,
0.659902036190033
],
[
0.16145846247673035,
0.5,
0.34009796380996704
],
[
0.8385415077209473,
0.5,
0.659902036190033
]... | {
"a": 7.033137798309326,
"b": 5.425243377685547,
"c": 4.302585601806641,
"alpha": 90,
"beta": 107.21125793457031,
"gamma": 90
} | 12 | SmHg2 | hard_negative | false | null | 0 | 0.028166 | -0.479724 | true | [
"metallic"
] | null |
mp-1062169 | [
"Cd",
"Er"
] | [
68,
68,
48,
48,
48,
48
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.66600501537323,
0,
0.8994640111923218
],
[
0.83399498462677,
0.5,
0.10053600370883942
],
[
0.1660050004720688,
0.5,
0.8994640111923218
],
[
0.3339950144290924,
0,
0.10053600370883942
]
] | {
"a": 9.765640258789062,
"b": 5.558690071105957,
"c": 3.283801555633545,
"alpha": 90,
"beta": 97.53162384033203,
"gamma": 90
} | 12 | ErCd2 | hard_negative | false | null | 0 | 0.412609 | 0.143983 | true | [
"metallic"
] | null |
mp-1062648 | [
"Tb",
"Hg"
] | [
65,
65,
80,
80,
80,
80
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.16790799796581268,
0.5,
0.6395289897918701
],
[
0.3320919871330261,
0,
0.3604710102081299
],
[
0.6679080128669739,
0,
0.6395289897918701
],
[
0.8320919871330261,
0.5,
0.3604710102081299
]
... | {
"a": 9.677151679992676,
"b": 4.3529558181762695,
"c": 3.7025840282440186,
"alpha": 90,
"beta": 102.86315155029297,
"gamma": 90
} | 12 | TbHg2 | hard_negative | false | null | 0 | 0.069228 | -0.430446 | true | [
"metallic"
] | null |
mp-1062652 | [
"O",
"Fe"
] | [
26,
26,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6608279943466187,
0,
0.2130659967660904
],
[
0.8391720056533813,
0.5,
0.7869340181350708
],
[
0.16082799434661865,
0.5,
0.2130659967660904
],
[
0.33917200565338135,
0,
0.7869340181350708
]... | {
"a": 5.35398006439209,
"b": 2.902198076248169,
"c": 4.597352981567383,
"alpha": 90,
"beta": 94.55855560302734,
"gamma": 90
} | 12 | FeO2 | hard_negative | false | null | 0 | 0.256621 | -1.165955 | true | [
"oxide",
"metallic"
] | null |
mp-1063020 | [
"Mg",
"Nb"
] | [
12,
12,
41,
41,
41,
41
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.32732999324798584,
0.5,
0.3372640013694763
],
[
0.6726700067520142,
0.5,
0.6627359986305237
],
[
0.8273299932479858,
0,
0.3372640013694763
],
[
0.17267000675201416,
0,
0.6627359986305237
]... | {
"a": 5.436915874481201,
"b": 2.771656036376953,
"c": 7.921550750732422,
"alpha": 90,
"beta": 105.04058837890625,
"gamma": 90
} | 12 | MgNb2 | hard_negative | false | null | 0 | 0.271228 | 0.271228 | true | [
"metallic"
] | null |
mp-1063755 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
34,
34,
34,
34
] | 8 | 2 | [
[
0.7194880247116089,
0,
0.4038270115852356
],
[
0.2805120050907135,
0,
0.5961729884147644
],
[
0.2194879949092865,
0.5,
0.4038270115852356
],
[
0.7805119752883911,
0.5,
0.5961729884147644
],
[
0.24072599411010742,
0,
0.42940598726272583
... | {
"a": 5.9171037673950195,
"b": 5.898506164550781,
"c": 18.110445022583008,
"alpha": 90,
"beta": 93.90453338623047,
"gamma": 90
} | 12 | BiSe | hard_negative | false | null | 0 | 0.272561 | -0.089169 | true | [
"metallic"
] | null |
mp-1064272 | [
"N",
"Na"
] | [
11,
11,
7,
7,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.04346900060772896,
0.5,
0.6325139999389648
],
[
0.9565309882164001,
0.5,
0.36748600006103516
],
[
0.5,
0.5,
0.5
],
[
0.5434690117835999,
0,
0.6325139999389648
... | {
"a": 7.284607887268066,
"b": 5.687473773956299,
"c": 4.7430195808410645,
"alpha": 90,
"beta": 117.26341247558594,
"gamma": 90
} | 12 | NaN3 | general_inorganic | false | null | 0.8688 | 0.965953 | 0.798991 | false | null | null |
mp-1064814 | [
"C",
"K"
] | [
19,
19,
19,
19,
6,
6,
6,
6
] | 8 | 2 | [
[
0.7557219862937927,
0,
0.24974599480628967
],
[
0.24427799880504608,
0,
0.7502539753913879
],
[
0.2557219862937927,
0.5,
0.24974599480628967
],
[
0.7442780137062073,
0.5,
0.7502539753913879
],
[
0,
0,
0
],
[
0,
0.5,
0.5
... | {
"a": 7.563484191894531,
"b": 4.364605903625488,
"c": 7.565436363220215,
"alpha": 90,
"beta": 109.51622009277344,
"gamma": 90
} | 12 | KC | hard_negative | false | null | 0 | 2.334825 | 2.30882 | true | [
"metallic"
] | null |
mp-1064840 | [
"S",
"Bi"
] | [
83,
83,
83,
83,
16,
16,
16,
16
] | 8 | 2 | [
[
0.310824990272522,
0.5,
0.6572909951210022
],
[
0.689175009727478,
0.5,
0.3427090048789978
],
[
0.810824990272522,
0,
0.6572909951210022
],
[
0.18917499482631683,
0,
0.3427090048789978
],
[
0.7663909792900085,
0.5,
0.6144049763679504
],... | {
"a": 5.694215774536133,
"b": 5.609032154083252,
"c": 11.050365447998047,
"alpha": 90,
"beta": 98.63076782226562,
"gamma": 90
} | 12 | BiS | hard_negative | false | null | 0 | 0.293959 | -0.051554 | true | [
"sulfide",
"metallic"
] | null |
mp-1065583 | [
"Se",
"La"
] | [
57,
57,
57,
57,
34,
34,
34,
34
] | 8 | 2 | [
[
0.7595999836921692,
0,
0.575452983379364
],
[
0.24040000140666962,
0,
0.4245469868183136
],
[
0.2596000134944916,
0.5,
0.575452983379364
],
[
0.7404000163078308,
0.5,
0.4245469868183136
],
[
0.26333099603652954,
0,
0.6024600267410278
],... | {
"a": 5.967398166656494,
"b": 5.962674140930176,
"c": 17.152076721191406,
"alpha": 90,
"beta": 92.89018249511719,
"gamma": 90
} | 12 | LaSe | hard_negative | false | null | 0 | 0.242886 | -2.021097 | true | [
"metallic"
] | null |
mp-1065846 | [
"Br",
"Zr"
] | [
40,
40,
40,
40,
35,
35,
35,
35
] | 8 | 2 | [
[
0.7794016599655151,
0.5,
0.3793223798274994
],
[
0.7205983400344849,
0,
0.620677649974823
],
[
0.27940163016319275,
0,
0.3793223798274994
],
[
0.22059835493564606,
0.5,
0.620677649974823
],
[
0.8590596914291382,
0,
0.18439607322216034
]... | {
"a": 6.109224796295166,
"b": 3.5433201789855957,
"c": 10.036768913269043,
"alpha": 90,
"beta": 105.6229019165039,
"gamma": 90
} | 12 | ZrBr | hard_negative | false | null | 0 | 0.000795 | -1.270171 | true | [
"halide",
"metallic"
] | null |
mp-1066655 | [
"K",
"Rh"
] | [
19,
19,
19,
19,
19,
19,
45,
45
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.6616960167884827,
0,
0.883217990398407
],
[
0.3383040130138397,
0,
0.11678200215101242
],
[
0.5,
0.5,
0.5
],
[
0.16169600188732147,
0.5,
0.883217990398407
],
[
0.8383039832115173,
0.5,
0.11678200215101242
... | {
"a": 9.7389497756958,
"b": 5.768630027770996,
"c": 6.319761276245117,
"alpha": 90,
"beta": 93.17987060546875,
"gamma": 90
} | 12 | K3Rh | hard_negative | false | null | 0 | 0.540839 | 0.540839 | true | [
"metallic"
] | null |
mp-1067235 | [
"Si",
"Ba"
] | [
56,
56,
56,
56,
14,
14,
14,
14
] | 8 | 2 | [
[
0.8627644777297974,
0.5,
0.7407634854316711
],
[
0.6372355222702026,
0,
0.25923651456832886
],
[
0.36276450753211975,
0,
0.7407634854316711
],
[
0.13723550736904144,
0.5,
0.25923651456832886
],
[
0.5564950108528137,
0.5,
0.752676486968994... | {
"a": 12.142568588256836,
"b": 5.02903938293457,
"c": 4.198281764984131,
"alpha": 90,
"beta": 90.93202209472656,
"gamma": 90
} | 12 | BaSi | hard_negative | false | null | 0 | 0.000715 | -0.385264 | true | [
"metallic"
] | null |
mp-1069751 | [
"Pr",
"Os"
] | [
59,
59,
59,
59,
76,
76,
76,
76,
76,
76
] | 10 | 2 | [
[
0.11896000057458878,
0.5,
0.19209900498390198
],
[
0.8810399770736694,
0.5,
0.8079010248184204
],
[
0.6189600229263306,
0,
0.19209900498390198
],
[
0.3810400068759918,
0,
0.8079010248184204
],
[
0,
0,
0
],
[
0.19956600666046143,
... | {
"a": 5.794787883758545,
"b": 4.534833908081055,
"c": 9.320724487304688,
"alpha": 90,
"beta": 99.71688079833984,
"gamma": 90
} | 12 | Pr2Os3 | hard_negative | false | null | 0 | 0.481306 | 0.37278 | true | [
"metallic"
] | null |
mp-1071152 | [
"C",
"Ca"
] | [
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.693979024887085,
0,
0.27918699383735657
],
[
0.806020975112915,
0.5,
0.720812976360321
],
[
0.19397899508476257,
0.5,
0.27918699383735657
],
[
0.3060210049152374,
0,
0.720812976360321
],
[
0.9271649718284607,
0.5,
0.42888200283050537
... | {
"a": 7.835659980773926,
"b": 4.225366115570068,
"c": 7.390774726867676,
"alpha": 90,
"beta": 105.3127670288086,
"gamma": 90
} | 12 | CaC2 | hard_negative | false | null | 0 | 0.983828 | 0.845798 | true | [
"metallic"
] | null |
mp-1072023 | [
"Cr",
"Pb"
] | [
24,
24,
24,
24,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0.17334499955177307,
0,
0.605239987373352
],
[
0.32665500044822693,
0.5,
0.39476001262664795
],
[
0.6733450293540955,
0.5,
0.605239987373352
],
[
0.8266549706459045,
0,
0.39476001262664795
],
[
0.32440000772476196,
0.5,
0.892212986946106
... | {
"a": 11.462056159973145,
"b": 4.984126091003418,
"c": 6.457561016082764,
"alpha": 90,
"beta": 119.66165924072266,
"gamma": 90
} | 12 | CrPb2 | hard_negative | false | null | 0 | 0.507252 | 0.507252 | true | [
"metallic"
] | null |
mp-1072645 | [
"Si",
"Os"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
76,
76,
76,
76
] | 12 | 2 | [
[
0.8941906690597534,
0.5,
0.10115881264209747
],
[
0.10580931603908539,
0.5,
0.8988412022590637
],
[
0.8581688404083252,
0,
0.47193872928619385
],
[
0.14183112978935242,
0,
0.5280612707138062
],
[
0.3941906988620758,
0,
0.10115881264209747... | {
"a": 8.643119812011719,
"b": 2.9998154640197754,
"c": 7.486426830291748,
"alpha": 90,
"beta": 118.93495178222656,
"gamma": 90
} | 12 | Si2Os | hard_negative | false | null | 0 | 0.073478 | -0.424876 | true | [
"metallic"
] | null |
mp-1072660 | [
"V",
"As"
] | [
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.6546289920806885,
0.5,
0.19460272789001465
],
[
0.34537097811698914,
0.5,
0.8053972721099854
],
[
0.15462900698184967,
0,
0.19460272789001465
],
[
0.8453710079193115,
0,
0.8053972721099854
],
[
0.904094934463501,
0.5,
0.1045307815074920... | {
"a": 9.040104866027832,
"b": 3.286473274230957,
"c": 7.474199295043945,
"alpha": 90,
"beta": 119.95684051513672,
"gamma": 90
} | 12 | VAs2 | hard_negative | false | null | 0.0037 | 0 | -0.430554 | false | null | null |
mp-1072744 | [
"Hf",
"Bi"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
83,
83,
83,
83
] | 12 | 2 | [
[
0.34966859221458435,
0.5,
0.9480255246162415
],
[
0.15033140778541565,
0,
0.05197447910904884
],
[
0.017980899661779404,
0.5,
0.27292758226394653
],
[
0.4820190966129303,
0,
0.7270724177360535
],
[
0.849668562412262,
0,
0.9480255246162415... | {
"a": 10.895225524902344,
"b": 3.8512866497039795,
"c": 7.345943927764893,
"alpha": 90,
"beta": 114.17578125,
"gamma": 90
} | 12 | Hf2Bi | hard_negative | false | null | 0 | 0 | -0.193483 | true | [
"metallic"
] | null |
mp-1072988 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 40 | 2 | [
[
0.6382039785385132,
0.5,
0.4923279881477356
],
[
0.8624209761619568,
0.5,
0.0002280000044265762
],
[
0.8958399891853333,
0,
0.3108139932155609
],
[
0.5204830169677734,
0,
0.19850000739097595
],
[
0.6375790238380432,
0,
0.9997720122337341
... | {
"a": 11.405550003051758,
"b": 4.166423797607422,
"c": 15.70600414276123,
"alpha": 90,
"beta": 98.23480224609375,
"gamma": 90
} | 12 | Mg2Si3 | hard_negative | false | null | 0 | 0.21694 | 0.15178 | true | [
"metallic"
] | null |
mp-1073070 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 20 | 2 | [
[
0.82259202003479,
0.5,
0.40494200587272644
],
[
0.17740799486637115,
0.5,
0.595058023929596
],
[
0.012675999663770199,
0.5,
0.18055899441242218
],
[
0.9873239994049072,
0.5,
0.819441020488739
],
[
0.32259199023246765,
0,
0.404942005872726... | {
"a": 9.62812614440918,
"b": 4.417575836181641,
"c": 9.176018714904785,
"alpha": 90,
"beta": 114.03779602050781,
"gamma": 90
} | 12 | Mg2Si3 | hard_negative | false | null | 0 | 0.180375 | 0.115215 | true | [
"metallic"
] | null |
mp-1073254 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.3512749969959259,
0.5,
0.7138850092887878
],
[
0.6487249732017517,
0.5,
0.28611499071121216
],
[
0.8512750267982483,
0,
0.7138850092887878
],
[
0.1487250030040741,
0,
0.28611499071121216
],
[
0.14607399702072144,
0,
0.7203249931335449
... | {
"a": 9.800820350646973,
"b": 3.9845240116119385,
"c": 6.285853862762451,
"alpha": 90,
"beta": 118.27012634277344,
"gamma": 90
} | 12 | MgSi2 | hard_negative | false | null | 0 | 0.231417 | 0.177118 | true | [
"metallic"
] | null |
mp-1073294 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0.3695639967918396,
0,
0.8295620083808899
],
[
0.6304360032081604,
0,
0.1704380065202713
],
[
0.17906199395656586,
0,
0.3883900046348572
],
[
0.820937991142273,
0,
0.6116099953651428
],
[
0.8695639967918396,
0.5,
0.8295620083808899
],
... | {
"a": 10.10206413269043,
"b": 3.805121898651123,
"c": 12.354452133178711,
"alpha": 90,
"beta": 109.05146789550781,
"gamma": 90
} | 12 | MgSi2 | hard_negative | false | null | 0 | 0.221802 | 0.167503 | true | [
"metallic"
] | null |
mp-1073635 | [
"Mg",
"Si"
] | [
12,
12,
14,
14,
14,
14
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.80255526304245,
0.5,
0.7983620166778564
],
[
0.69744473695755,
0,
0.20163799822330475
],
[
0.30255526304244995,
0,
0.7983620166778564
],
[
0.19744475185871124,
0.5,
0.20163799822330475
... | {
"a": 10.020486831665039,
"b": 3.1807665824890137,
"c": 3.429953098297119,
"alpha": 90,
"beta": 108.3280029296875,
"gamma": 90
} | 12 | MgSi2 | hard_negative | false | null | 0 | 0.329068 | 0.274768 | true | [
"metallic"
] | null |
mp-1073739 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14
] | 8 | 2 | [
[
0.10579299926757812,
0,
0.31404799222946167
],
[
0.3942070007324219,
0.5,
0.6859520077705383
],
[
0.6057929992675781,
0.5,
0.31404799222946167
],
[
0.8942070007324219,
0,
0.6859520077705383
],
[
0.3475170135498047,
0,
0.1583690047264099
... | {
"a": 10.660801887512207,
"b": 2.9656200408935547,
"c": 4.7757158279418945,
"alpha": 90,
"beta": 110.24678039550781,
"gamma": 90
} | 12 | MgSi | hard_negative | false | null | 0 | 0.256691 | 0.175242 | true | [
"metallic"
] | null |
mp-1073777 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0.8561319708824158,
0.5,
0.49197301268577576
],
[
0.7518069744110107,
0.5,
0.833935022354126
],
[
0.9698910117149353,
0.5,
0.16807499527931213
],
[
0.7481930255889893,
0,
0.1660650074481964
],
[
0.5301089882850647,
0,
0.8319249749183655
... | {
"a": 12.110480308532715,
"b": 4.2856340408325195,
"c": 9.005790710449219,
"alpha": 90,
"beta": 104.48072814941406,
"gamma": 90
} | 12 | MgSi | hard_negative | false | null | 0 | 0.121899 | 0.04045 | true | [
"metallic"
] | null |
mp-1074149 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
[
0.5794960260391235,
0.5,
0.39927399158477783
],
[
0.9205039739608765,
0,
0.6007260084152222
],
[
0.835195004940033,
0,
0.007290000095963478
],
[
0.664804995059967,
0.5,
0.9927099943161011
],
[
0.07949600368738174,
0,
0.39927399158477783
... | {
"a": 16.077783584594727,
"b": 3.6520979404449463,
"c": 6.768472194671631,
"alpha": 90,
"beta": 90.38145446777344,
"gamma": 90
} | 12 | Mg4Si7 | hard_negative | false | null | 0 | 0.240819 | 0.181583 | true | [
"metallic"
] | null |
mp-1074637 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.578790009021759,
0.24573199450969696,
0.8232089877128601
],
[
0.42120999097824097,
0.7542679905891418,
0.1767909973859787
],
[
0.42120999097824097,
0.24573199450969696,
0.1767909973859787
],
... | {
"a": 10.083578109741211,
"b": 6.138609886169434,
"c": 7.266465187072754,
"alpha": 90,
"beta": 91.31377410888672,
"gamma": 90
} | 12 | Mg2Si | hard_negative | false | null | 0 | 0.209425 | 0.100827 | true | [
"metallic"
] | null |
mp-1075430 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44 | 2 | [
[
0.6321330070495605,
0,
0.1597750037908554
],
[
0.8678669929504395,
0.5,
0.8402249813079834
],
[
0.7983670234680176,
0,
0.012508999556303024
],
[
0.9573050141334534,
0,
0.6763910055160522
],
[
0.5426949858665466,
0.5,
0.32360899448394775
... | {
"a": 28.967388153076172,
"b": 4.158261775970459,
"c": 6.839203834533691,
"alpha": 90,
"beta": 93.2858657836914,
"gamma": 90
} | 12 | Mg5Si6 | hard_negative | false | null | 0 | 0.188419 | 0.114374 | true | [
"metallic"
] | null |
mp-1075771 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 20 | 2 | [
[
0.9999189972877502,
0.5,
0.26924100518226624
],
[
0.5000810027122498,
0,
0.7307590246200562
],
[
0.8757309913635254,
0,
0.972823977470398
],
[
0.6242690086364746,
0.5,
0.02717600017786026
],
[
0.8073369860649109,
0.5,
0.6354659795761108
... | {
"a": 15.472734451293945,
"b": 3.675126075744629,
"c": 7.036622047424316,
"alpha": 90,
"beta": 95.7566909790039,
"gamma": 90
} | 12 | Mg3Si2 | hard_negative | false | null | 0 | 0.246141 | 0.148402 | true | [
"metallic"
] | null |
mp-1077116 | [
"P",
"Nb"
] | [
41,
41,
41,
41,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.6598501801490784,
0.5,
0.2011665552854538
],
[
0.34014981985092163,
0.5,
0.798833429813385
],
[
0.15985019505023956,
0,
0.2011665552854538
],
[
0.8401498198509216,
0,
0.798833429813385
],
[
0.9027084112167358,
0.5,
0.09848126769065857
... | {
"a": 8.8880033493042,
"b": 3.303730010986328,
"c": 7.577706336975098,
"alpha": 90,
"beta": 119.073486328125,
"gamma": 90
} | 12 | NbP2 | hard_negative | false | null | 0 | 0 | -0.674522 | true | [
"metallic"
] | null |
mp-1077179 | [
"As",
"W"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
74,
74,
74,
74
] | 12 | 2 | [
[
0.09625093638896942,
0.5,
0.8928528428077698
],
[
0.9037490487098694,
0.5,
0.10714717954397202
],
[
0.14505137503147125,
0,
0.5317755341529846
],
[
0.8549486398696899,
0,
0.4682244658470154
],
[
0.5962509512901306,
0,
0.8928528428077698
... | {
"a": 9.079504013061523,
"b": 3.3501574993133545,
"c": 7.720461368560791,
"alpha": 90,
"beta": 119.417236328125,
"gamma": 90
} | 12 | As2W | hard_negative | false | null | 0 | 0.015736 | -0.061573 | true | [
"metallic"
] | null |
mp-1077263 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5637524127960205,
0,
0.17086778581142426
],
[
0.4362475872039795,
0,
0.8291321992874146
],
[
0.0637524202466011,
0.5,
0.17086778581142426
],
[
0.9362475872039795,
0.5,
0.8291321992874146
],
[
0.4279347360134125,
0.5,
0.25153806805610657... | {
"a": 5.93149471282959,
"b": 3.4243757724761963,
"c": 17.54704475402832,
"alpha": 90,
"beta": 97.27562713623047,
"gamma": 90
} | 12 | TiS2 | hard_negative | false | null | 0 | 0.004457 | -1.603056 | true | [
"sulfide",
"metallic"
] | null |
mp-1077305 | [
"Cl",
"Tl"
] | [
81,
81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.9670770168304443,
0,
0.7083839774131775
],
[
0.5329229831695557,
0.5,
0.2916159927845001
],
[
0.46707698702812195,
0.5,
0.7083839774131775
],
[
0.032923001796007156,
0,
0.2916159927845001
],
[
0.8978859782218933,
0,
0.6002749800682068
... | {
"a": 33.78583908081055,
"b": 10.35856819152832,
"c": 13.436543464660645,
"alpha": 90,
"beta": 99.91849517822266,
"gamma": 90
} | 12 | TlCl2 | hard_negative | false | null | 0 | 0.912916 | -0.312727 | true | [
"halide",
"metallic"
] | null |
mp-1077354 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.6743348240852356,
0,
0.2308828979730606
],
[
0.8256651759147644,
0.5,
0.7691171169281006
],
[
0.1743348091840744,
0.5,
0.2308828979730606
],
[
0.3256651759147644,
0,
0.7691171169281006
],
[
0.8720775842666626,
0.5,
0.13583439588546753
... | {
"a": 6.801727771759033,
"b": 2.8260459899902344,
"c": 5.747325897216797,
"alpha": 90,
"beta": 95.91284942626953,
"gamma": 90
} | 12 | ReN2 | hard_negative | false | null | 0 | 0.113384 | 0.07384 | true | [
"metallic"
] | null |
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