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-1066162 | [
"N",
"Ir"
] | [
77,
77,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.09612774848938,
"b": 3.09612774848938,
"c": 5.187796115875244,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | IrN | hard_negative | false | null | 0 | 1.012022 | 1.012022 | true | [
"metallic"
] | null |
mp-1066274 | [
"Pt",
"Pb"
] | [
78,
78,
82,
82
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.327082633972168,
"b": 4.327082633972168,
"c": 5.524787425994873,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PtPb | hard_negative | false | null | 0 | 0 | -0.311852 | true | [
"metallic"
] | null |
mp-10678 | [
"Se",
"Au"
] | [
79,
79,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.152049541473389,
"b": 4.152049541473389,
"c": 5.813206195831299,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AuSe | hard_negative | false | null | 0 | 0.252379 | 0.11216 | true | [
"metallic"
] | null |
mp-1072086 | [
"S",
"Ta"
] | [
73,
73,
16,
16,
16,
16
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.3381146788597107
],
[
0,
0,
0.1618853360414505
],
[
0,
0,
0.8381146788597107
],
[
0,
0,
0.6618853211402893
]
] | {
"a": 3.3389477729797363,
"b": 3.3389477729797363,
"c": 17.585472106933594,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaS2 | hard_negative | false | null | 0 | 0.016381 | -1.364693 | true | [
"sulfide",
"metallic"
] | null |
mp-1072113 | [
"Se",
"Nb"
] | [
41,
41,
34,
34,
34,
34
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.8740798234939575
],
[
0.6666666865348816,
0.3333333432674408,
0.1259201616048813
],
[
0.6666666865348816... | {
"a": 3.498459577560425,
"b": 3.498459577560425,
"c": 13.48181438446045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbSe2 | hard_negative | false | null | 0 | 0.000159 | -0.983284 | true | [
"metallic"
] | null |
mp-1072192 | [
"S",
"Ti"
] | [
22,
22,
16,
16,
16,
16
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75... | {
"a": 4.620346546173096,
"b": 4.620346546173096,
"c": 4.9786601066589355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiS2 | hard_negative | false | null | 0 | 0.744547 | -0.862967 | true | [
"sulfide",
"metallic"
] | null |
mp-10744 | [
"Si",
"Pt"
] | [
14,
14,
14,
14,
14,
14,
78,
78,
78,
78
] | 10 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5646036267280579
],
[
0.6666666865348816,
0.3333333432674408,
0.06460364907979965
],
[
0.6666666865348816,
0.3333333432674408,
0.43539634346961975
],
[
0.3333333432674408,
0.6666666865348816,
0.9353963732719421
... | {
"a": 3.9113876819610596,
"b": 3.9113876819610596,
"c": 12.014264106750488,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Si3Pt2 | hard_negative | false | null | 0 | 0.013294 | -0.544317 | true | [
"metallic"
] | null |
mp-10761 | [
"Fe",
"Te"
] | [
26,
26,
52,
52
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 4.104533672332764,
"b": 4.104533672332764,
"c": 5.0811848640441895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | FeTe | hard_negative | false | null | 0 | 0.183795 | -0.162702 | true | [
"metallic"
] | null |
mp-1077232 | [
"N",
"W"
] | [
74,
74,
7,
7,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9095908999443054
],
[
0,
0,
0.09040910005569458
],
[
0,
0,
0.4095908999443054
],
[
0,
0,
0.5904091000556946
]
] | {
"a": 2.922557830810547,
"b": 2.922557830810547,
"c": 7.761396408081055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | WN2 | general_inorganic | false | null | 1.2238 | 0.092934 | -0.371487 | false | null | null |
mp-1077243 | [
"K",
"Zr"
] | [
19,
19,
19,
19,
40,
40
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 6.564375877380371,
"b": 6.564375877380371,
"c": 7.865047931671143,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | K2Zr | hard_negative | false | null | 0 | 1.317182 | 1.317182 | true | [
"metallic"
] | null |
mp-1077788 | [
"B",
"Pt"
] | [
5,
5,
78,
78,
78,
78
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.38379427790641785
],
[
0.3333333432674408,
0.6666666865348816,
0.6162056922912598
],
[
0.333333343267440... | {
"a": 2.928312301635742,
"b": 2.928312301635742,
"c": 10.357215881347656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BPt2 | hard_negative | false | null | 0 | 0.002329 | -0.202929 | true | [
"metallic"
] | null |
mp-1077814 | [
"S",
"Cs"
] | [
55,
55,
55,
55,
16,
16
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.847184181213379,
"b": 5.847184181213379,
"c": 8.223496437072754,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cs2S | general_inorganic | false | null | 2.0791 | 0.066725 | -1.125714 | false | [
"sulfide"
] | null |
mp-1078 | [
"Ca",
"Cd"
] | [
20,
20,
20,
20,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.06020151823759079
],
[
0.6666666865348816,
0.3333333432674408,
0.5602015256881714
],
[
0.6666666865348816,
0.3333333432674408,
0.9397984743118286
],
[
0.3333333432674408,
0.6666666865348816,
0.4397984743118286
... | {
"a": 6.037986755371094,
"b": 6.037986755371094,
"c": 9.522939682006836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaCd2 | hard_negative | false | null | 0 | 0.004998 | -0.300775 | true | [
"metallic"
] | null |
mp-1078234 | [
"Ge",
"Ba"
] | [
56,
56,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8745685815811157,
0.7491371631622314,
0.75
],
[
0.25086286664009094,
0.12543143332004547,
0.75
],
[
0.8745685815811157,
0.12543143332004547,... | {
"a": 6.8916168212890625,
"b": 6.8916168212890625,
"c": 5.075843811035156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaGe3 | hard_negative | false | null | 0 | 0.038018 | -0.359674 | true | [
"metallic"
] | null |
mp-1078389 | [
"N",
"Mo"
] | [
42,
42,
42,
42,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.36985304951667786
],
[
0.6666666865348816,
0.3333333432674408,
0.6301469206809998
],
[
0.6666666865348816,
0... | {
"a": 2.8494629859924316,
"b": 2.8494629859924316,
"c": 11.398200035095215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoN | hard_negative | false | null | 0 | 0.010758 | -0.535462 | true | [
"metallic"
] | null |
mp-1078584 | [
"Mn",
"Ga"
] | [
25,
25,
25,
25,
25,
25,
31,
31
] | 8 | 2 | [
[
0.15797899663448334,
0.3159579932689667,
0.75
],
[
0.6840419769287109,
0.8420209884643555,
0.75
],
[
0.15797899663448334,
0.8420209884643555,
0.75
],
[
0.8420209884643555,
0.6840419769287109,
0.25
],
[
0.3159579932689667,
0.15797899663448334,... | {
"a": 5.141737461090088,
"b": 5.141737461090088,
"c": 4.186445236206055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mn3Ga | hard_negative | false | null | 0 | 0.09738 | -0.03894 | true | [
"metallic"
] | null |
mp-1078610 | [
"Ge",
"Eu"
] | [
63,
63,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8623377680778503,
0.7246755957603455,
0.75
],
[
0.27532443404197693,
0.13766221702098846,
0.75
],
[
0.8623377680778503,
0.13766221702098846,... | {
"a": 6.377081871032715,
"b": 6.377081871032715,
"c": 4.973249912261963,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | EuGe3 | hard_negative | false | null | 0 | 0.079371 | -0.36343 | true | [
"metallic"
] | null |
mp-1078753 | [
"Li",
"Tl"
] | [
3,
3,
3,
3,
81,
81,
81,
81
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9174990057945251
],
[
0.3333333432674408,
0.6666666865348816,
0.08250100165605545
],
[
0.3333333432674408,
0.6666666865348816,
0.41749900579452515
],
[
0.6666666865348816,
0.3333333432674408,
0.5825009942054749
... | {
"a": 5.183262348175049,
"b": 5.183262348175049,
"c": 8.672592163085938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiTl | hard_negative | true | 4 | 0 | 0.176151 | -0.079448 | true | [
"li",
"metallic"
] | null |
mp-1078766 | [
"Fe",
"Ga"
] | [
31,
31,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8402867913246155,
0.15971319377422333,
0.75
],
[
0.8402867913246155,
0.680573582649231,
0.75
],
[
0.31942638754844666,
0.15971319377422333,
... | {
"a": 5.163692951202393,
"b": 5.163692951202393,
"c": 4.21834135055542,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GaFe3 | hard_negative | false | null | 0 | 0.040149 | -0.095168 | true | [
"metallic"
] | null |
mp-1078842 | [
"Gd",
"Hg"
] | [
64,
64,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8359943628311157,
0.16400562226772308,
0.25
],
[
0.8359943628311157,
0.6719887852668762,
0.25
],
[
0.32801124453544617,
0.16400562226772308,... | {
"a": 6.664127349853516,
"b": 6.664127349853516,
"c": 4.9889068603515625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GdHg3 | hard_negative | false | null | 0 | 0 | -0.39856 | true | [
"metallic"
] | null |
mp-1078873 | [
"Mn",
"Ge"
] | [
25,
25,
25,
25,
25,
25,
32,
32
] | 8 | 2 | [
[
0.16133399307727814,
0.3226679861545563,
0.75
],
[
0.6773319840431213,
0.8386660218238831,
0.75
],
[
0.16133399307727814,
0.8386660218238831,
0.75
],
[
0.8386660218238831,
0.6773319840431213,
0.25
],
[
0.3226679861545563,
0.16133399307727814,... | {
"a": 5.177785873413086,
"b": 5.177785873413086,
"c": 4.1784257888793945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mn3Ge | hard_negative | false | null | 0 | 0.021707 | -0.053404 | true | [
"metallic"
] | null |
mp-1078964 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
12,
12,
79,
79
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.9226301908493042
],
[
0.6666666865348816,
0.3333333432674408,
0.07736977934837341
],
[
0.6666666865348816,
0.3333333432674408,
0.4226302206516266
],
[
0.333... | {
"a": 4.663853645324707,
"b": 4.663853645324707,
"c": 8.47685432434082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Au | hard_negative | false | null | 0 | 0.016496 | -0.376114 | true | [
"metallic"
] | null |
mp-1079065 | [
"Co",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
27,
27
] | 8 | 2 | [
[
0.17542000114917755,
0.3508400022983551,
0.75
],
[
0.6491600275039673,
0.8245800137519836,
0.75
],
[
0.17542000114917755,
0.8245800137519836,
0.75
],
[
0.8245800137519836,
0.6491600275039673,
0.25
],
[
0.3508400022983551,
0.17542000114917755,... | {
"a": 6.05511999130249,
"b": 6.05511999130249,
"c": 4.88870096206665,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Co | hard_negative | false | null | 0 | 0.331596 | 0.166364 | true | [
"metallic"
] | null |
mp-1079071 | [
"Eu",
"Tl"
] | [
63,
63,
81,
81,
81,
81,
81,
81
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8386228084564209,
0.1613771766424179,
0.25
],
[
0.8386228084564209,
0.6772456765174866,
0.25
],
[
0.3227543532848358,
0.1613771766424179,
... | {
"a": 6.960870265960693,
"b": 6.960870265960693,
"c": 5.4936442375183105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | EuTl3 | hard_negative | false | null | 0 | 0.010478 | -0.329635 | true | [
"metallic"
] | null |
mp-1079072 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
49,
49
] | 8 | 2 | [
[
0.16654622554779053,
0.33309245109558105,
0.75
],
[
0.666907548904419,
0.8334537744522095,
0.75
],
[
0.16654622554779053,
0.8334537744522095,
0.75
],
[
0.8334537744522095,
0.666907548904419,
0.25
],
[
0.33309245109558105,
0.16654622554779053,... | {
"a": 6.314338207244873,
"b": 6.314338207244873,
"c": 5.109606742858887,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3In | hard_negative | false | null | 0 | 0.001179 | -0.073044 | true | [
"metallic"
] | null |
mp-1079229 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
12,
12,
46,
46
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.9239423274993896
],
[
0.6666666865348816,
0.3333333432674408,
0.07605767250061035
],
[
0.6666666865348816,
0.3333333432674408,
0.42394232749938965
],
[
0.33... | {
"a": 4.634865760803223,
"b": 4.634865760803223,
"c": 8.304725646972656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Pd | hard_negative | false | null | 0 | 0.023019 | -0.375713 | true | [
"metallic"
] | null |
mp-1079240 | [
"Li",
"Al"
] | [
3,
3,
3,
3,
13,
13,
13,
13
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.41638100147247314
],
[
0.3333333432674408,
0.6666666865348816,
0.5836189985275269
],
[
0.3333333432674408,
0.6666666865348816,
0.9163810014724731
],
[
0.6666666865348816,
0.3333333432674408,
0.08361899852752686
... | {
"a": 4.468001842498779,
"b": 4.468001842498779,
"c": 8.60409927368164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiAl | hard_negative | true | 4 | 0 | 0.086621 | -0.121858 | true | [
"li",
"metallic"
] | null |
mp-1079249 | [
"H",
"Tb"
] | [
65,
65,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5931529998779297
],
[
0.6666666865348816,
0.33333334... | {
"a": 3.6810052394866943,
"b": 3.6810052394866943,
"c": 6.637473106384277,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbH3 | hard_negative | false | null | 0 | 0.008869 | -0.713364 | true | [
"metallic"
] | null |
mp-1079251 | [
"N",
"W"
] | [
74,
74,
74,
74,
7,
7,
7,
7,
7,
7
] | 10 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.15716299414634705
],
[
0.3333333432674408,
0.6666666865348816,
0.8428369760513306
],
[
0.3333333432674408,
0.6666666865348816,
0.6571630239486694
],
[
0.6666666865348816,
0.3333333432674408,
0.34283700585365295
... | {
"a": 2.919398069381714,
"b": 2.919398069381714,
"c": 15.835400581359863,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | W2N3 | hard_negative | false | null | 0 | 0.340175 | -0.217129 | true | [
"metallic"
] | null |
mp-1079266 | [
"Al",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
13,
13
] | 8 | 2 | [
[
0.1795445829629898,
0.3590891659259796,
0.75
],
[
0.6409108638763428,
0.8204554319381714,
0.75
],
[
0.1795445829629898,
0.8204554319381714,
0.75
],
[
0.8204554319381714,
0.6409108638763428,
0.25
],
[
0.3590891659259796,
0.1795445829629898,
... | {
"a": 7.189842700958252,
"b": 7.189842700958252,
"c": 5.401619911193848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pr3Al | hard_negative | false | null | 0 | 0.007892 | -0.212669 | true | [
"metallic"
] | null |
mp-1079267 | [
"Li",
"Hg"
] | [
3,
3,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.17189890146255493,
0.34379780292510986,
0.75
],
[
0.6562021970748901,
0.8281010985374451,
0.75
],
[
0.17189890146255493,
0.8281010985374451,... | {
"a": 6.526429653167725,
"b": 6.526429653167725,
"c": 4.71046257019043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiHg3 | hard_negative | true | 2 | 0 | 0 | -0.200812 | true | [
"li",
"metallic"
] | null |
mp-1079298 | [
"Na",
"Tl"
] | [
11,
11,
11,
11,
81,
81,
81,
81
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9216533303260803
],
[
0.3333333432674408,
0.6666666865348816,
0.07834666222333908
],
[
0.3333333432674408,
0.6666666865348816,
0.4216533303260803
],
[
0.6666666865348816,
0.3333333432674408,
0.5783466696739197
... | {
"a": 5.162830352783203,
"b": 5.162830352783203,
"c": 10.223380088806152,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NaTl | hard_negative | false | null | 0 | 0.053682 | -0.112447 | true | [
"metallic"
] | null |
mp-1079348 | [
"B",
"Os"
] | [
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | 10 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5307806134223938
],
[
0.6666666865348816,
0.3333333432674408,
0.4692194163799286
],
[
0.6666666865348816,
0.3333333432674408,
0.03078058920800686
],
[
0.3333333432674408,
0.6666666865348816,
0.9692193865776062
... | {
"a": 2.932718515396118,
"b": 2.932718515396118,
"c": 12.89223861694336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | B3Os2 | hard_negative | false | null | 0 | 0 | -0.273454 | true | [
"metallic"
] | null |
mp-1079370 | [
"H",
"Er"
] | [
68,
68,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.4027160108089447
],
[
0.3333333432674408,
0.666666686534... | {
"a": 3.552107572555542,
"b": 3.552107572555542,
"c": 6.020259857177734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErH3 | hard_negative | false | null | 0 | 0.195383 | -0.525347 | true | [
"metallic"
] | null |
mp-1079393 | [
"Si",
"Co"
] | [
27,
27,
27,
27,
27,
27,
14,
14
] | 8 | 2 | [
[
0.1674720048904419,
0.3349440097808838,
0.75
],
[
0.6650559902191162,
0.8325279951095581,
0.75
],
[
0.1674720048904419,
0.8325279951095581,
0.75
],
[
0.8325279951095581,
0.6650559902191162,
0.25
],
[
0.3349440097808838,
0.1674720048904419,
... | {
"a": 4.976470470428467,
"b": 4.976470470428467,
"c": 3.9727940559387207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Co3Si | hard_negative | false | null | 0 | 0.068835 | -0.179457 | true | [
"metallic"
] | null |
mp-1079494 | [
"C",
"Re"
] | [
75,
75,
75,
75,
6,
6,
6,
6
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3739440143108368
],
[
0.3333333432674408,
0.6666666865348816,
0.6260560154914856
],
[
0.3333333432674408,
0.6666666865348816,
0.8739439845085144
],
[
0.6666666865348816,
0.3333333432674408,
0.1260560005903244
]... | {
"a": 2.896270275115967,
"b": 2.896270275115967,
"c": 11.317317008972168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ReC | hard_negative | false | null | 0 | 0.636192 | 0.596184 | true | [
"metallic"
] | null |
mp-1079544 | [
"K",
"Tl"
] | [
19,
19,
19,
19,
81,
81,
81,
81
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9064805507659912
],
[
0.3333333432674408,
0.6666666865348816,
0.09351944923400879
],
[
0.3333333432674408,
0.6666666865348816,
0.4064805507659912
],
[
0.6666666865348816,
0.3333333432674408,
0.5935194492340088
... | {
"a": 5.360967636108398,
"b": 5.360967636108398,
"c": 12.608588218688965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KTl | hard_negative | false | null | 0 | 0.05023 | -0.053407 | true | [
"metallic"
] | null |
mp-1079832 | [
"Sc",
"Te"
] | [
21,
21,
21,
21,
52,
52,
52,
52
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8809107542037964
],
[
0.6666666865348816,
0.3333333432674408,
0.11908923834562302
],
[
0.6666666865348816,
0.3333333432674408,
0.3809107542037964
],
[
0.3333333432674408,
0.6666666865348816,
0.6190892457962036
... | {
"a": 4.1424078941345215,
"b": 4.1424078941345215,
"c": 13.738906860351562,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScTe | hard_negative | false | null | 0 | 0.014128 | -1.374483 | true | [
"metallic"
] | null |
mp-1079863 | [
"Ti",
"Co"
] | [
22,
22,
27,
27,
27,
27,
27,
27
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8383728861808777,
0.16162711381912231,
0.25
],
[
0.8383728861808777,
0.6767457723617554,
0.25
],
[
0.32325422763824463,
0.16162711381912231,... | {
"a": 5.038968086242676,
"b": 5.038968086242676,
"c": 4.2385478019714355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiCo3 | hard_negative | false | null | 0 | 0.091437 | -0.112116 | true | [
"metallic"
] | null |
mp-1080055 | [
"H",
"Np"
] | [
93,
93,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.40584996342658997
],
[
0.3333333432674408,
0.6666666... | {
"a": 3.7312254905700684,
"b": 3.7312254905700684,
"c": 6.665334224700928,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NpH3 | hard_negative | false | null | 0 | 0.05316 | -0.520813 | true | [
"metallic"
] | null |
mp-1080098 | [
"Al",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
13,
13
] | 8 | 2 | [
[
0.17898224294185638,
0.35796448588371277,
0.75
],
[
0.6420354843139648,
0.8210177421569824,
0.75
],
[
0.17898224294185638,
0.8210177421569824,
0.75
],
[
0.8210177421569824,
0.6420354843139648,
0.25
],
[
0.35796448588371277,
0.1789822429418563... | {
"a": 7.129760265350342,
"b": 7.129760265350342,
"c": 5.346283435821533,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Nd3Al | hard_negative | false | null | 0 | 0 | -0.229044 | true | [
"metallic"
] | null |
mp-1080132 | [
"Eu",
"Hg"
] | [
63,
63,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8394798040390015,
0.16052018105983734,
0.75
],
[
0.8394798040390015,
0.6789596676826477,
0.75
],
[
0.3210403621196747,
0.16052018105983734,
... | {
"a": 6.832169532775879,
"b": 6.832169532775879,
"c": 5.170457363128662,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | EuHg3 | hard_negative | false | null | 0 | 0 | -0.471466 | true | [
"metallic"
] | null |
mp-1080254 | [
"Se",
"Cs"
] | [
55,
55,
55,
55,
34,
34
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 6.070736408233643,
"b": 6.070736408233643,
"c": 8.214410781860352,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cs2Se | general_inorganic | false | null | 1.8269 | 0.073336 | -1.191694 | false | null | null |
mp-1080263 | [
"Se",
"Ce"
] | [
58,
58,
34,
34,
34,
34
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.37897801399230957
],
[
0.3333333432674408,
0.6666666865348816,
0.6210219860076904
],
[
0.333333343267440... | {
"a": 4.115096092224121,
"b": 4.115096092224121,
"c": 12.983753204345703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeSe2 | general_inorganic | false | null | 0.1299 | 0.280681 | -1.658447 | false | null | null |
mp-1080552 | [
"Sr",
"Hg"
] | [
38,
38,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8438507318496704,
0.1561492383480072,
0.25
],
[
0.8438507318496704,
0.6877015233039856,
0.25
],
[
0.3122984766960144,
0.1561492383480072,
... | {
"a": 6.953660011291504,
"b": 6.953660011291504,
"c": 5.223194122314453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrHg3 | hard_negative | false | null | 0 | 0 | -0.420497 | true | [
"metallic"
] | null |
mp-1080608 | [
"Sr",
"In"
] | [
38,
38,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.1478067934513092,
0.2956135869026184,
0.75
],
[
0.7043864130973816,
0.8521931767463684,
0.75
],
[
0.1478067934513092,
0.8521931767463684,
... | {
"a": 7.438025951385498,
"b": 7.438025951385498,
"c": 4.882275104522705,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrIn3 | hard_negative | false | null | 0 | 0.031822 | -0.299737 | true | [
"metallic"
] | null |
mp-1080667 | [
"Al",
"Co"
] | [
13,
13,
27,
27,
27,
27,
27,
27
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16487400233745575,
0.3297480046749115,
0.25
],
[
0.6702520251274109,
0.8351259827613831,
0.25
],
[
0.16487400233745575,
0.8351259827613831,
... | {
"a": 5.074362277984619,
"b": 5.074362277984619,
"c": 4.0856499671936035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AlCo3 | hard_negative | false | null | 0 | 0.099869 | -0.178359 | true | [
"metallic"
] | null |
mp-1080725 | [
"H",
"Sn"
] | [
50,
50,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.06172199919819832
],
[
0,
0,
0.9382780194282532
],
[
0,
0,
0.5617219805717468
],
[
0,
0,
0.4382779896259308
],
... | {
"a": 3.9521563053131104,
"b": 3.9521563053131104,
"c": 6.4992499351501465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SnH4 | hard_negative | false | null | 0 | 0.522633 | 0.522633 | true | [
"metallic"
] | null |
mp-1084805 | [
"H",
"Y"
] | [
39,
39,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.40731748938560486
],
[
0.3333333432674408,
0.6666666865348816,
0.5926824808120728
],
[
0.666666686534881... | {
"a": 3.6638834476470947,
"b": 3.6638834476470947,
"c": 6.611999034881592,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YH3 | hard_negative | false | null | 0 | 0.008568 | -0.706863 | true | [
"metallic"
] | null |
mp-1084828 | [
"Al",
"La"
] | [
57,
57,
57,
57,
57,
57,
13,
13
] | 8 | 2 | [
[
0.18209387362003326,
0.36418774724006653,
0.75
],
[
0.6358122825622559,
0.8179061412811279,
0.75
],
[
0.18209387362003326,
0.8179061412811279,
0.75
],
[
0.8179061412811279,
0.6358122825622559,
0.25
],
[
0.36418774724006653,
0.1820938736200332... | {
"a": 7.2507405281066895,
"b": 7.2507405281066895,
"c": 5.457721710205078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La3Al | hard_negative | false | null | 0 | 0 | -0.257904 | true | [
"metallic"
] | null |
mp-1087479 | [
"Cr",
"Co"
] | [
24,
24,
27,
27,
27,
27,
27,
27
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8385534286499023,
0.16144658625125885,
0.25
],
[
0.8385534286499023,
0.6771067976951599,
0.25
],
[
0.3228931725025177,
0.16144658625125885,
... | {
"a": 5.017707824707031,
"b": 5.017707824707031,
"c": 4.0710883140563965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrCo3 | hard_negative | false | null | 0 | 0.137074 | 0.137074 | true | [
"metallic"
] | null |
mp-1090 | [
"Fe",
"Se"
] | [
26,
26,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.804248332977295,
"b": 3.804248332977295,
"c": 5.034494876861572,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | FeSe | hard_negative | false | null | 0 | 0.190764 | -0.317154 | true | [
"metallic"
] | null |
mp-1093999 | [
"Zn",
"Ag"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.17163580656051636,
0.3432716131210327,
0.75
],
[
0.8283641934394836,
0.17163580656051636,
0.25
],
[
0.3432716131210327,
0.17163580656051636,
0.25
],
[
0.6567283868789673,
0.8283641934394836,
0... | {
"a": 5.094743251800537,
"b": 5.094743251800537,
"c": 8.048383712768555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zn2Ag | hard_negative | false | null | 0 | 0 | -0.026481 | true | [
"metallic"
] | null |
mp-1094023 | [
"C",
"V"
] | [
23,
23,
23,
23,
6,
6
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.11739200353622437
],
[
0.3333333432674408,
0.6666666865348816,
0.8826079964637756
],
[
0.3333333432674408,
0.6666666865348816,
0.6173920035362244
],
[
0.6666666865348816,
0.3333333432674408,
0.38260799646377563
... | {
"a": 2.9456379413604736,
"b": 2.9456379413604736,
"c": 9.274813652038574,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | V2C | hard_negative | false | null | 0 | 0.302039 | -0.237194 | true | [
"metallic"
] | null |
mp-1094034 | [
"C",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
6,
6,
6,
6
] | 10 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8438777327537537
],
[
0.6666666865348816,
0.3333333432674408,
0.3438777029514313
],
[
0.6666666865348816,
0.3333333432674408,
0.15612229704856873
],
[
0.3333333432674408,
0.6666666865348816,
0.6561222672462463
... | {
"a": 3.0666048526763916,
"b": 3.0666048526763916,
"c": 15.11715030670166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3C2 | hard_negative | false | null | 0 | 0.050929 | -0.795992 | true | [
"metallic"
] | null |
mp-1094093 | [
"C",
"Nb"
] | [
41,
41,
6,
6
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.136173963546753,
"b": 3.136173963546753,
"c": 5.366184234619141,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbC | hard_negative | false | null | 0 | 0.145657 | -0.419987 | true | [
"metallic"
] | null |
mp-1094116 | [
"Mg",
"Al"
] | [
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.06349633634090424
],
[
0.6666666865348816,
0.3333333432674408,
0.5634963512420654
],
[
0.6666666865348816,
0.3333333432674408,
0.9365036487579346
],
[
0.3333333432674408,
0.6666666865348816,
0.43650364875793457
... | {
"a": 5.440048694610596,
"b": 5.440048694610596,
"c": 8.585342407226562,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgAl2 | hard_negative | false | null | 0 | 0 | -0.011892 | true | [
"metallic"
] | null |
mp-1094121 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5610769987106323
],
[
0.3333333432674408,
0.6666666865348816,
0.061076998710632324
],
[
0.3333333432674408,
0.6666666865348816,
0.4389230012893677
],
[
0.6666666865348816,
0.3333333432674408,
0.9389230012893677
... | {
"a": 5.6037797927856445,
"b": 5.6037797927856445,
"c": 8.841137886047363,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgAg2 | hard_negative | false | null | 0 | 0.109887 | -0.064588 | true | [
"metallic"
] | null |
mp-1094123 | [
"O",
"Mo"
] | [
42,
42,
8,
8,
8,
8
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.3683060109615326
],
[
0.3333333432674408,
0.6666666865348816,
0.6316940188407898
],
[
0.3333333432674408... | {
"a": 2.8585102558135986,
"b": 2.8585102558135986,
"c": 10.460315704345703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoO2 | general_inorganic | false | null | 0.4788 | 0.357582 | -1.663973 | false | [
"oxide"
] | null |
mp-1094151 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36 | 2 | [
[
0.43039390444755554,
0.5696061253547668,
0.10444746911525726
],
[
0.43039390444755554,
0.8607878088951111,
0.10444746911525726
],
[
0.1392122060060501,
0.5696061253547668,
0.10444746911525726
],
[
0.5696061253547668,
0.43039390444755554,
0.89555251598358... | {
"a": 16.906553268432617,
"b": 16.906553268432617,
"c": 17.308944702148438,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeSe2 | general_inorganic | false | null | 1.0165 | 0.536718 | -1.40241 | false | null | null |
mp-1094169 | [
"Mg",
"La"
] | [
57,
57,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.841797411441803,
0.683594822883606,
0.25
],
[
0.841797411441803,
0.15820260345935822,
0.25
],
[
0.31640520691871643,
0.15820260345935822,
... | {
"a": 6.9666748046875,
"b": 6.9666748046875,
"c": 5.21989631652832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaMg3 | hard_negative | false | null | 0 | 0.040649 | -0.069225 | true | [
"metallic"
] | null |
mp-1094241 | [
"Mg",
"Sn"
] | [
12,
12,
50,
50,
50,
50
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.409595787525177
],
[
0.3333333432674408,
0.6666666865348816,
0.0904042199254036
],
[
0.6666666865348816,... | {
"a": 3.3419957160949707,
"b": 3.3419957160949707,
"c": 15.62450122833252,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgSn2 | hard_negative | false | null | 0 | 0.066358 | -0.017191 | true | [
"metallic"
] | null |
mp-1094259 | [
"Mg",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
12,
12
] | 8 | 2 | [
[
0.8322225213050842,
0.16777749359607697,
0.25
],
[
0.33555498719215393,
0.16777749359607697,
0.25
],
[
0.8322225213050842,
0.6644449830055237,
0.25
],
[
0.6644449830055237,
0.8322225213050842,
0.75
],
[
0.16777749359607697,
0.3355549871921539... | {
"a": 6.284274101257324,
"b": 6.284274101257324,
"c": 5.104191780090332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Hf3Mg | hard_negative | false | null | 0 | 0.109855 | 0.109855 | true | [
"metallic"
] | null |
mp-1094309 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
12,
12
] | 8 | 2 | [
[
0.8289759755134583,
0.6579520106315613,
0.25
],
[
0.8289759755134583,
0.17102399468421936,
0.25
],
[
0.3420479893684387,
0.17102399468421936,
0.25
],
[
0.17102399468421936,
0.3420479893684387,
0.75
],
[
0.6579520106315613,
0.8289759755134583,... | {
"a": 7.97093391418457,
"b": 7.97093391418457,
"c": 6.470831871032715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sr3Mg | hard_negative | false | null | 0 | 0.069545 | 0.035735 | true | [
"metallic"
] | null |
mp-1094338 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.15000897645950317,
0.8499910235404968,
0.75
],
[
0.15000897645950317,
0.30001795291900635,
0.75
],
[
0.6999820470809937,
0.8499910235404968,... | {
"a": 7.1494622230529785,
"b": 7.1494622230529785,
"c": 5.3861212730407715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrMg3 | hard_negative | false | null | 0 | 0.092112 | 0.015179 | true | [
"metallic"
] | null |
mp-1094362 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.41359901428222656
],
[
0.6666666865348816,
0.3333333432674408,
0.08640100061893463
],
[
0.3333333432674408,
0.6666666865348816,
0.9135990142822266
],
[
0.3333333432674408,
0.6666666865348816,
0.5864009857177734
... | {
"a": 3.024062156677246,
"b": 3.024062156677246,
"c": 15.369564056396484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg2Ti | hard_negative | false | null | 0 | 0.166542 | 0.166542 | true | [
"metallic"
] | null |
mp-1094397 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
12,
12
] | 8 | 2 | [
[
0.829559862613678,
0.1704401671886444,
0.25
],
[
0.3408803343772888,
0.1704401671886444,
0.25
],
[
0.829559862613678,
0.6591196656227112,
0.25
],
[
0.6591196656227112,
0.829559862613678,
0.75
],
[
0.1704401671886444,
0.3408803343772888,
0... | {
"a": 7.052800178527832,
"b": 7.052800178527832,
"c": 5.664119720458984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Mg | hard_negative | false | null | 0 | 0.07492 | 0.037731 | true | [
"metallic"
] | null |
mp-1094406 | [
"Mg",
"Y"
] | [
39,
39,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.4210909903049469
],
[
0.6666666865348816,
0.3333333432674408,
0.0789090022444725
],
[
0.3333333432674408... | {
"a": 3.3321902751922607,
"b": 3.3321902751922607,
"c": 16.709157943725586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YMg2 | hard_negative | false | null | 0 | 0.135862 | 0.072738 | true | [
"metallic"
] | null |
mp-1094436 | [
"Mg",
"Zn"
] | [
12,
12,
30,
30,
30,
30
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.422991007566452
],
[
0.3333333432674408,
0.6666666865348816,
0.07700899988412857
],
[
0.6666666865348816... | {
"a": 2.9867637157440186,
"b": 2.9867637157440186,
"c": 13.526457786560059,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgZn2 | hard_negative | false | null | 0 | 0.154219 | 0.023589 | true | [
"metallic"
] | null |
mp-1094451 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
30,
30
] | 8 | 2 | [
[
0.8290658593177795,
0.17093415558338165,
0.25
],
[
0.3418683111667633,
0.17093415558338165,
0.25
],
[
0.8290658593177795,
0.6581316590309143,
0.25
],
[
0.6581316590309143,
0.8290658593177795,
0.75
],
[
0.17093415558338165,
0.3418683111667633,... | {
"a": 6.138668060302734,
"b": 6.138668060302734,
"c": 4.787489891052246,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Zn | hard_negative | false | null | 0 | 0.026794 | -0.026333 | true | [
"metallic"
] | null |
mp-1094457 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.426362007856369
],
[
0.6666666865348816,
0.3333333432674408,
0.07363799959421158
],
[
0.3333333432674408... | {
"a": 3.7163379192352295,
"b": 3.7163379192352295,
"c": 16.864612579345703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrMg2 | hard_negative | false | null | 0 | 0.286477 | 0.196316 | true | [
"metallic"
] | null |
mp-1094466 | [
"Mg",
"Zr"
] | [
12,
12,
12,
12,
12,
12,
40,
40
] | 8 | 2 | [
[
0.16679318249225616,
0.833206832408905,
0.75
],
[
0.16679318249225616,
0.33358636498451233,
0.75
],
[
0.6664136648178101,
0.833206832408905,
0.75
],
[
0.833206832408905,
0.16679318249225616,
0.25
],
[
0.33358636498451233,
0.16679318249225616,... | {
"a": 6.316900253295898,
"b": 6.316900253295898,
"c": 5.011029243469238,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Zr | hard_negative | false | null | 0 | 0.064769 | 0.064769 | true | [
"metallic"
] | null |
mp-1094478 | [
"Mg",
"Zn"
] | [
12,
12,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6797102689743042,
0.8398551344871521,
0.75
],
[
0.1601448804140091,
0.3202897608280182,
0.75
],
[
0.1601448804140091,
0.8398551344871521,
... | {
"a": 5.732426643371582,
"b": 5.732426643371582,
"c": 4.365639686584473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgZn3 | hard_negative | false | null | 0 | 0.041114 | -0.05786 | true | [
"metallic"
] | null |
mp-1094532 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
51,
51
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.41832301020622253
],
[
0.6666666865348816,
0.3333333432674408,
0.08167699724435806
],
[
0.3333333432674408,
0.6666666865348816,
0.9183229804039001
],
[
0.3333333432674408,
0.6666666865348816,
0.5816770195960999
... | {
"a": 3.316256046295166,
"b": 3.316256046295166,
"c": 15.47470474243164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg2Sb | hard_negative | false | null | 0 | 0.292477 | -0.064299 | true | [
"metallic"
] | null |
mp-1094548 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
51,
51
] | 8 | 2 | [
[
0.16457900404930115,
0.8354210257530212,
0.75
],
[
0.16457900404930115,
0.3291580080986023,
0.75
],
[
0.6708419919013977,
0.8354210257530212,
0.75
],
[
0.8354210257530212,
0.16457900404930115,
0.25
],
[
0.3291580080986023,
0.16457900404930115... | {
"a": 6.258659839630127,
"b": 6.258659839630127,
"c": 5.439520835876465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Sb | hard_negative | false | null | 0 | 0.107501 | -0.160081 | true | [
"metallic"
] | null |
mp-1094582 | [
"Li",
"Mg"
] | [
3,
3,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.41403013467788696
],
[
0.6666666865348816,
0.3333333432674408,
0.08596987277269363
],
[
0.33333334326744... | {
"a": 3.1590938568115234,
"b": 3.1590938568115234,
"c": 14.970791816711426,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiMg2 | hard_negative | true | 2 | 0 | 0.038279 | -0.017472 | true | [
"li",
"metallic"
] | null |
mp-1094598 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
12,
12
] | 8 | 2 | [
[
0.33355480432510376,
0.16677740216255188,
0.25
],
[
0.8332225680351257,
0.16677740216255188,
0.25
],
[
0.8332225680351257,
0.6664451956748962,
0.25
],
[
0.6664451956748962,
0.8332225680351257,
0.75
],
[
0.16677740216255188,
0.3335548043251037... | {
"a": 6.090956211090088,
"b": 6.090956211090088,
"c": 5.0115437507629395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li3Mg | hard_negative | true | 6 | 0 | 0.010254 | -0.015853 | true | [
"li",
"metallic"
] | null |
mp-1094602 | [
"Li",
"Mg"
] | [
3,
3,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.1673685759305954,
0.3347371518611908,
0.75
],
[
0.6652628779411316,
0.8326314091682434,
0.75
],
[
0.1673685759305954,
0.8326314091682434,
... | {
"a": 6.271041393280029,
"b": 6.271041393280029,
"c": 5.064947128295898,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiMg3 | hard_negative | true | 2 | 0 | 0.017795 | -0.024018 | true | [
"li",
"metallic"
] | null |
mp-1094641 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31,
31,
31
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.4174329936504364
],
[
0.3333333432674408,
0.6666666865348816,
0.082566998898983
],
[
0.6666666865348816,... | {
"a": 3.0402958393096924,
"b": 3.0402958393096924,
"c": 14.793524742126465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgGa2 | hard_negative | false | null | 0 | 0.105 | -0.014575 | true | [
"metallic"
] | null |
mp-1094645 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8374400734901428,
0.6748802065849304,
0.25
],
[
0.8374400734901428,
0.16255991160869598,
0.25
],
[
0.32511982321739197,
0.16255991160869598,... | {
"a": 5.857414722442627,
"b": 5.857414722442627,
"c": 4.831785202026367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgGa3 | hard_negative | false | null | 0 | 0.032744 | -0.068472 | true | [
"metallic"
] | null |
mp-1094652 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
31,
31
] | 8 | 2 | [
[
0.8303144574165344,
0.16968554258346558,
0.25
],
[
0.33937108516693115,
0.16968554258346558,
0.25
],
[
0.8303144574165344,
0.6606289148330688,
0.25
],
[
0.6606289148330688,
0.8303144574165344,
0.75
],
[
0.16968554258346558,
0.3393710851669311... | {
"a": 6.107352256774902,
"b": 6.107352256774902,
"c": 4.916337013244629,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Ga | hard_negative | false | null | 0 | 0.034673 | -0.059118 | true | [
"metallic"
] | null |
mp-1094653 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
31,
31
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5892220139503479
],
[
0.6666666865348816,
0.3333333432674408,
0.9107779860496521
],
[
0.3333333432674408,
0.6666666865348816,
0.0892219990491867
],
[
0.3333333432674408,
0.6666666865348816,
0.4107779860496521
]... | {
"a": 3.1013174057006836,
"b": 3.1013174057006836,
"c": 15.096911430358887,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg2Ga | hard_negative | false | null | 0 | 0.083413 | -0.033248 | true | [
"metallic"
] | null |
mp-1094664 | [
"Mg",
"Al"
] | [
12,
12,
13,
13
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 4.988532066345215,
"b": 4.988532066345215,
"c": 5.501043796539307,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgAl | hard_negative | false | null | 0 | 0.627549 | 0.617345 | true | [
"metallic"
] | null |
mp-1094712 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 6.019818305969238,
"b": 6.019818305969238,
"c": 7.102601051330566,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrMg | hard_negative | false | null | 0 | 0.562265 | 0.494644 | true | [
"metallic"
] | null |
mp-1094760 | [
"Mg",
"Ce"
] | [
58,
58,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.16205771267414093,
0.8379423022270203,
0.75
],
[
0.16205771267414093,
0.32411542534828186,
0.75
],
[
0.6758846044540405,
0.8379423022270203,... | {
"a": 6.835975646972656,
"b": 6.835975646972656,
"c": 5.223208427429199,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeMg3 | hard_negative | false | null | 0 | 0.054633 | 0.000045 | true | [
"metallic"
] | null |
mp-1094970 | [
"Mg",
"Al"
] | [
12,
12,
12,
12,
12,
12,
13,
13
] | 8 | 2 | [
[
0.8313277363777161,
0.16867224872112274,
0.25
],
[
0.3373444974422455,
0.16867224872112274,
0.25
],
[
0.8313277363777161,
0.6626554727554321,
0.25
],
[
0.6626554727554321,
0.8313277363777161,
0.75
],
[
0.16867224872112274,
0.3373444974422455,... | {
"a": 6.185527324676514,
"b": 6.185527324676514,
"c": 4.950107574462891,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Al | hard_negative | false | null | 0 | 0.035554 | 0.029916 | true | [
"metallic"
] | null |
mp-1094978 | [
"Mg",
"Hf"
] | [
72,
72,
12,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 5.026750564575195,
"b": 5.026750564575195,
"c": 5.663274765014648,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfMg | hard_negative | false | null | 0 | 1.626402 | 1.626402 | true | [
"metallic"
] | null |
mp-1094989 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
12,
12
] | 8 | 2 | [
[
0.8292140960693359,
0.6584281325340271,
0.25
],
[
0.8292140960693359,
0.17078593373298645,
0.25
],
[
0.3415718674659729,
0.17078593373298645,
0.25
],
[
0.17078593373298645,
0.3415718674659729,
0.75
],
[
0.6584281325340271,
0.8292140960693359,... | {
"a": 7.490321636199951,
"b": 7.490321636199951,
"c": 6.060949325561523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ca3Mg | hard_negative | false | null | 0 | 0.044359 | 0.000297 | true | [
"metallic"
] | null |
mp-1095013 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.906157970428467,
"b": 4.906157970428467,
"c": 5.344272136688232,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgGa | hard_negative | false | null | 0 | 0.429958 | 0.296735 | true | [
"metallic"
] | null |
mp-1095057 | [
"V",
"Co"
] | [
23,
23,
27,
27,
27,
27,
27,
27
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8370204567909241,
0.16297954320907593,
0.25
],
[
0.8370204567909241,
0.6740409135818481,
0.25
],
[
0.32595908641815186,
0.16297954320907593,... | {
"a": 4.940237045288086,
"b": 4.940237045288086,
"c": 3.978187322616577,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VCo3 | hard_negative | false | null | 0 | 0.094184 | 0.019662 | true | [
"metallic"
] | null |
mp-1095082 | [
"Ru",
"In"
] | [
49,
49,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.165242001414299,
0.330484002828598,
0.25
],
[
0.6695160269737244,
0.8347579836845398,
0.25
],
[
0.165242001414299,
0.8347579836845398,
0... | {
"a": 5.628208160400391,
"b": 5.628208160400391,
"c": 4.533001899719238,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | InRu3 | hard_negative | false | null | 0 | 0.356468 | 0.277811 | true | [
"metallic"
] | null |
mp-1095124 | [
"Co",
"Ta"
] | [
73,
73,
27,
27,
27,
27,
27,
27
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.15775011479854584,
0.3155002295970917,
0.75
],
[
0.6844997406005859,
0.842249870300293,
0.75
],
[
0.15775011479854584,
0.842249870300293,
... | {
"a": 5.118638038635254,
"b": 5.118638038635254,
"c": 4.115454196929932,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaCo3 | hard_negative | false | null | 0 | 0.027305 | -0.212861 | true | [
"metallic"
] | null |
mp-1095443 | [
"Sc",
"Fe"
] | [
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
26,
26
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9367189407348633
],
[
0.3333333432674408,
0.6666666865348816,
0.06328105926513672
],
[
0.3333333432674408,
0.6666666865348816,
0.4367189407348633
],
[
0.6666666865348816,
0.3333333432674408,
0.5632810592651367
... | {
"a": 4.988365650177002,
"b": 4.988365650177002,
"c": 8.137688636779785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScFe2 | hard_negative | false | null | 0 | 0.018884 | -0.255059 | true | [
"metallic"
] | null |
mp-1095482 | [
"Yb",
"Os"
] | [
70,
70,
70,
70,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.43397966027259827
],
[
0.3333333432674408,
0.6666666865348816,
0.5660203695297241
],
[
0.3333333432674408,
0.6666666865348816,
0.9339796304702759
],
[
0.6666666865348816,
0.3333333432674408,
0.06602034717798233
... | {
"a": 5.243711948394775,
"b": 5.243711948394775,
"c": 8.781855583190918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbOs2 | hard_negative | false | null | 0 | 0 | -0.469599 | true | [
"metallic"
] | null |
mp-1095487 | [
"Tc",
"Lu"
] | [
71,
71,
71,
71,
43,
43,
43,
43,
43,
43,
43,
43
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4370419383049011
],
[
0.6666666865348816,
0.3333333432674408,
0.5629580616950989
],
[
0.6666666865348816,
0.3333333432674408,
0.9370419383049011
],
[
0.3333333432674408,
0.6666666865348816,
0.06295806914567947
... | {
"a": 5.291567325592041,
"b": 5.291567325592041,
"c": 8.722319602966309,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LuTc2 | hard_negative | false | null | 0 | 0 | -0.308747 | true | [
"metallic"
] | null |
mp-1095495 | [
"Zn",
"Y"
] | [
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9427798390388489
],
[
0.3333333432674408,
0.6666666865348816,
0.05722014978528023
],
[
0.3333333432674408,
0.6666666865348816,
0.4427798390388489
],
[
0.6666666865348816,
0.3333333432674408,
0.5572201609611511
... | {
"a": 5.508992671966553,
"b": 5.508992671966553,
"c": 8.600081443786621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YZn2 | hard_negative | false | null | 0 | 0.033142 | -0.36316 | true | [
"metallic"
] | null |
mp-1095545 | [
"Zr",
"Tc"
] | [
40,
40,
40,
40,
43,
43,
43,
43,
43,
43,
43,
43
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4376735985279083
],
[
0.6666666865348816,
0.3333333432674408,
0.5623263716697693
],
[
0.6666666865348816,
0.3333333432674408,
0.9376736283302307
],
[
0.3333333432674408,
0.6666666865348816,
0.062326401472091675
... | {
"a": 5.207342624664307,
"b": 5.207342624664307,
"c": 8.69447135925293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrTc2 | hard_negative | false | null | 0 | 0 | -0.362269 | true | [
"metallic"
] | null |
mp-1095604 | [
"Tc",
"Er"
] | [
68,
68,
68,
68,
43,
43,
43,
43,
43,
43,
43,
43
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4371303617954254
],
[
0.6666666865348816,
0.3333333432674408,
0.562869668006897
],
[
0.6666666865348816,
0.3333333432674408,
0.937130331993103
],
[
0.3333333432674408,
0.6666666865348816,
0.06286965310573578
],... | {
"a": 5.319129467010498,
"b": 5.319129467010498,
"c": 8.800448417663574,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErTc2 | hard_negative | false | null | 0 | 0 | -0.249284 | true | [
"metallic"
] | null |
mp-1095643 | [
"Cr",
"Nb"
] | [
41,
41,
41,
41,
24,
24,
24,
24,
24,
24,
24,
24
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.940987765789032
],
[
0.3333333432674408,
0.6666666865348816,
0.05901223048567772
],
[
0.3333333432674408,
0.6666666865348816,
0.440987765789032
],
[
0.6666666865348816,
0.3333333432674408,
0.559012234210968
],
... | {
"a": 4.888232707977295,
"b": 4.888232707977295,
"c": 8.045490264892578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbCr2 | hard_negative | false | null | 0 | 0.173695 | 0.173695 | true | [
"metallic"
] | null |
mp-1095650 | [
"Na",
"Cs"
] | [
55,
55,
55,
55,
11,
11,
11,
11,
11,
11,
11,
11
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9379469752311707
],
[
0.3333333432674408,
0.6666666865348816,
0.062052998691797256
],
[
0.3333333432674408,
0.6666666865348816,
0.43794700503349304
],
[
0.6666666865348816,
0.3333333432674408,
0.5620530247688293
... | {
"a": 7.851459980010986,
"b": 7.851459980010986,
"c": 13.0900239944458,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CsNa2 | hard_negative | false | null | 0 | 0.013654 | 0.013654 | true | [
"metallic"
] | null |
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