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-1219175 | [
"O",
"Sm"
] | [
62,
62,
8
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.551176071166992,
"b": 3.551176071166992,
"c": 4.981717109680176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sm2O | hard_negative | false | null | 0 | 0.098146 | -2.047383 | true | [
"oxide",
"metallic"
] | null |
mp-1219474 | [
"Sb",
"Au"
] | [
51,
51,
51,
79
] | 4 | 2 | [
[
0,
0,
0.231221005320549
],
[
0,
0,
0.5
],
[
0,
0,
0.7687789797782898
],
[
0,
0,
0
]
] | {
"a": 3.063194990158081,
"b": 3.063194990158081,
"c": 11.81513500213623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sb3Au | hard_negative | false | null | 0 | 0.077063 | 0.025332 | true | [
"metallic"
] | null |
mp-1219565 | [
"O",
"Rb"
] | [
37,
8,
8
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.0973801612854,
"b": 4.0973801612854,
"c": 5.976140022277832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | RbO2 | hard_negative | false | null | 0 | 1.00389 | 0.031629 | true | [
"oxide",
"metallic"
] | null |
mp-1219667 | [
"Ga",
"Pu"
] | [
94,
31
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.088142156600952,
"b": 3.088142156600952,
"c": 4.507505416870117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PuGa | hard_negative | false | null | 0 | 0.021696 | -0.540177 | true | [
"metallic"
] | null |
mp-1220048 | [
"Te",
"Nd"
] | [
60,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.525623083114624,
"b": 3.525623083114624,
"c": 6.149697780609131,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NdTe | hard_negative | false | null | 0 | 1.314094 | -0.347756 | true | [
"metallic"
] | null |
mp-1220479 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7
] | 13 | 2 | [
[
0.5,
0.5,
0.2523080110549927
],
[
0,
0,
0.7484419941902161
],
[
0,
0,
0.25155800580978394
],
[
0.5,
0.5,
0.7476919889450073
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
... | {
"a": 4.383484840393066,
"b": 4.383484840393066,
"c": 8.798628807067871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Nb8N5 | hard_negative | false | null | 0 | 0.119124 | -0.944976 | true | [
"metallic"
] | null |
mp-1220519 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
7,
7,
7
] | 7 | 2 | [
[
0.5,
0,
0.18221700191497803
],
[
0.5,
0,
0.817782998085022
],
[
0,
0.5,
0.18221700191497803
],
[
0,
0.5,
0.817782998085022
],
[
0.5,
0.5,
0.6961680054664612
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.303831994533538... | {
"a": 3.7735490798950195,
"b": 3.7735490798950195,
"c": 8.513769149780273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Nb4N3 | hard_negative | false | null | 0 | 1.202289 | 0.068592 | true | [
"metallic"
] | null |
mp-1221542 | [
"O",
"Mn"
] | [
25,
8,
8
] | 3 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 2.920996904373169,
"b": 2.920996904373169,
"c": 3.7052860260009766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnO2 | hard_negative | false | null | 0 | 0.44466 | -1.377868 | true | [
"oxide",
"metallic"
] | null |
mp-1221564 | [
"Mn",
"Sb"
] | [
25,
51,
51,
51,
51
] | 5 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.18031799793243408
],
[
0,
0,
0.3994489908218384
],
[
0,
0,
0.6005510091781616
],
[
0,
0,
0.8196820020675659
]
] | {
"a": 3.0804998874664307,
"b": 3.0804998874664307,
"c": 14.994202613830566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnSb4 | hard_negative | false | null | 0 | 0.34658 | 0.225145 | true | [
"metallic"
] | null |
mp-1221697 | [
"Si",
"Mn"
] | [
25,
25,
25,
14
] | 4 | 2 | [
[
0,
0,
0.746550977230072
],
[
0,
0,
0.2534489929676056
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.791201114654541,
"b": 2.791201114654541,
"c": 5.684333801269531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Mn3Si | hard_negative | false | null | 0 | 0.106371 | -0.201768 | true | [
"metallic"
] | null |
mp-1222002 | [
"B",
"Mg"
] | [
12,
12,
5,
5,
5,
5,
5,
5
] | 8 | 2 | [
[
0.5,
0.5,
0.7234600186347961
],
[
0.5,
0.5,
0.27654001116752625
],
[
0,
0.300942987203598,
0
],
[
0,
0.6990569829940796,
0
],
[
0.6990569829940796,
0,
0
],
[
0.300942987203598,
0,
0
],
[
0,
0,
0.81009197235... | {
"a": 4.115013122558594,
"b": 4.115013122558594,
"c": 6.3660569190979,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MgB3 | hard_negative | false | null | 0 | 0.473581 | 0.299621 | true | [
"metallic"
] | null |
mp-1222584 | [
"Li",
"Ag"
] | [
3,
3,
3,
3,
3,
3,
47,
47,
47,
47
] | 10 | 2 | [
[
0.5,
0.5,
0.11467652767896652
],
[
0.5,
0.5,
0.3038444519042969
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.6961555480957031
],
[
0.5,
0.5,
0.8853234648704529
],
[
0,
0,
0
],
[
0,
0,
0.20718660950660706
],
[
... | {
"a": 3.247349739074707,
"b": 3.247349739074707,
"c": 15.28386116027832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Li3Ag2 | hard_negative | true | 6 | 0 | 0.022603 | -0.144522 | true | [
"li",
"metallic"
] | null |
mp-1223320 | [
"O",
"K"
] | [
19,
8,
8
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8710880279541016,
"b": 3.8710880279541016,
"c": 5.433431148529053,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | KO2 | hard_negative | false | null | 0 | 1.006763 | 0.009322 | true | [
"oxide",
"metallic"
] | null |
mp-1223633 | [
"In",
"Sb"
] | [
49,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.0766561031341553,
"b": 3.0766561031341553,
"c": 6.215469837188721,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | InSb | hard_negative | false | null | 0 | 0.190797 | -0.047225 | true | [
"metallic"
] | null |
mp-1223699 | [
"Pd",
"In"
] | [
49,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.24938000738620758
],
[
0.5,
0.5,
0.7506200075149536
],
[
0,
0,
0.5
]
] | {
"a": 3.3713231086730957,
"b": 3.3713231086730957,
"c": 5.89578104019165,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | InPd3 | hard_negative | false | null | 0 | 0.110898 | -0.381325 | true | [
"metallic"
] | null |
mp-1223784 | [
"O",
"K"
] | [
19,
19,
8
] | 3 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 4.044958114624023,
"b": 4.044958114624023,
"c": 5.115270137786865,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | K2O | hard_negative | false | null | 0 | 0.199965 | -1.033913 | true | [
"oxide",
"metallic"
] | null |
mp-1223984 | [
"Hg",
"Pb"
] | [
80,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.2365449070930481
],
[
0.5,
0.5,
0.7634550929069519
],
[
0,
0,
0.5
]
] | {
"a": 3.9398672580718994,
"b": 3.9398672580718994,
"c": 7.608464241027832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | HgPb3 | hard_negative | false | null | 0 | 0.038397 | 0.038397 | true | [
"metallic"
] | null |
mp-1224013 | [
"Mg",
"Ho"
] | [
67,
67,
67,
12
] | 4 | 2 | [
[
0.5,
0.5,
0.7648133635520935
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.23518666625022888
],
[
0,
0,
0
]
] | {
"a": 3.5562241077423096,
"b": 3.5562241077423096,
"c": 9.248979568481445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ho3Mg | hard_negative | false | null | 0 | 0.029164 | 0.003715 | true | [
"metallic"
] | null |
mp-1224016 | [
"Pt",
"Hg"
] | [
80,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.7363979816436768
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.26360198855400085
]
] | {
"a": 2.929589033126831,
"b": 2.929589033126831,
"c": 7.905636310577393,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | HgPt3 | hard_negative | false | null | 0 | 0.101761 | 0.063303 | true | [
"metallic"
] | null |
mp-1224311 | [
"Ge",
"Sb"
] | [
32,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.944683074951172,
"b": 2.944683074951172,
"c": 5.8560709953308105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | GeSb | hard_negative | false | null | 0 | 0.147493 | 0.147493 | true | [
"metallic"
] | null |
mp-1224475 | [
"Hf",
"Pt"
] | [
72,
72,
72,
72,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0,
0,
0.19593167304992676
],
[
0,
0,
0.3991224765777588
],
[
0,
0,
0.6008775234222412
],
[
0,
0,
0.8040683269500732
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.20040291547775269
],
[
0.5,
0.5,
0.40006259083747864
]... | {
"a": 3.985051393508911,
"b": 3.985051393508911,
"c": 20.041322708129883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | HfPt4 | hard_negative | false | null | 0 | 0 | -0.954455 | true | [
"metallic"
] | null |
mp-1225009 | [
"Fe",
"Ni"
] | [
26,
26,
26,
26,
26,
26,
28,
28,
28,
28
] | 10 | 2 | [
[
0,
0,
0.8956040143966675
],
[
0,
0,
0.10439600050449371
],
[
0,
0,
0.3012920022010803
],
[
0,
0,
0.5
],
[
0,
0,
0.6987079977989197
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.20288600027561188
],
[
0.5,
0... | {
"a": 2.501818895339966,
"b": 2.501818895339966,
"c": 18.176799774169922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe3Ni2 | hard_negative | false | null | 0 | 0.021618 | -0.032161 | true | [
"metallic"
] | null |
mp-1225083 | [
"Fe",
"Co"
] | [
26,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.7454040050506592
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.2545959949493408
]
] | {
"a": 2.466010093688965,
"b": 2.466010093688965,
"c": 7.0634589195251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | FeCo3 | hard_negative | false | null | 0 | 0.081429 | 0.053742 | true | [
"metallic"
] | null |
mp-1225154 | [
"Fe",
"Sn"
] | [
26,
26,
26,
50
] | 4 | 2 | [
[
0.5,
0.5,
0.21434099972248077
],
[
0.5,
0.5,
0.7856590151786804
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.1869421005249023,
"b": 3.1869421005249023,
"c": 5.635828018188477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe3Sn | hard_negative | false | null | 0 | 0.129385 | 0.128022 | true | [
"metallic"
] | null |
mp-1225170 | [
"Si",
"Fe"
] | [
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 14 | 2 | [
[
0,
0,
0.20182199776172638
],
[
0,
0,
0.4001779854297638
],
[
0,
0,
0.5998219847679138
],
[
0,
0,
0.7981780171394348
],
[
0.5,
0.5,
0.14562800526618958
],
[
0.5,
0.5,
0.34536999464035034
],
[
0.5,
0.5,
0.545... | {
"a": 2.684952974319458,
"b": 2.684952974319458,
"c": 25.88456153869629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe2Si5 | hard_negative | false | null | 0 | 0.07997 | -0.259146 | true | [
"metallic"
] | null |
mp-1225186 | [
"Si",
"Fe"
] | [
26,
26,
26,
26,
14,
14
] | 6 | 2 | [
[
0,
0,
0.8261659741401672
],
[
0,
0,
0.17383399605751038
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.33194899559020996
],
[
0.5,
0.5,
0.66805100440979
]
] | {
"a": 2.7971839904785156,
"b": 2.7971839904785156,
"c": 8.331661224365234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe2Si | hard_negative | false | null | 0 | 0.068627 | -0.292745 | true | [
"metallic"
] | null |
mp-1225210 | [
"Si",
"Fe"
] | [
26,
26,
26,
14
] | 4 | 2 | [
[
0.5,
0.5,
0.757764995098114
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.242235004901886
],
[
0,
0,
0
]
] | {
"a": 2.8356380462646484,
"b": 2.8356380462646484,
"c": 5.507040977478027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe3Si | hard_negative | false | null | 0 | 0.097607 | -0.206461 | true | [
"metallic"
] | null |
mp-1225309 | [
"Mg",
"Dy"
] | [
66,
66,
66,
12
] | 4 | 2 | [
[
0.5,
0.5,
0.7654517889022827
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.23454822599887848
],
[
0,
0,
0
]
] | {
"a": 3.562303066253662,
"b": 3.562303066253662,
"c": 9.302995681762695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Dy3Mg | hard_negative | false | null | 0 | 0.026134 | -0.003304 | true | [
"metallic"
] | null |
mp-1225436 | [
"Te",
"Er"
] | [
68,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.4131500720977783,
"b": 3.4131500720977783,
"c": 6.002580165863037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ErTe | hard_negative | false | null | 0 | 1.163856 | -0.247293 | true | [
"metallic"
] | null |
mp-1225566 | [
"Mg",
"Er"
] | [
68,
68,
68,
12
] | 4 | 2 | [
[
0.5,
0.5,
0.7642198204994202
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.23578014969825745
],
[
0,
0,
0
]
] | {
"a": 3.5353810787200928,
"b": 3.5353810787200928,
"c": 9.217290878295898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Er3Mg | hard_negative | false | null | 0 | 0.01649 | -0.009437 | true | [
"metallic"
] | null |
mp-1225751 | [
"Cu",
"Pd"
] | [
29,
29,
29,
29,
29,
29,
46,
46,
46,
46
] | 10 | 2 | [
[
0.5,
0.5,
0.0889456495642662
],
[
0.5,
0.5,
0.29537102580070496
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.7046290040016174
],
[
0.5,
0.5,
0.9110543727874756
],
[
0,
0,
0
],
[
0,
0,
0.19125162065029144
],
[
... | {
"a": 2.9725775718688965,
"b": 2.9725775718688965,
"c": 14.596124649047852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Cu3Pd2 | hard_negative | false | null | 0 | 0.007774 | -0.106051 | true | [
"metallic"
] | null |
mp-1225892 | [
"N",
"Cs"
] | [
55,
7,
7,
7
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.7926769852638245
],
[
0,
0,
0.20732299983501434
]
] | {
"a": 4.101117134094238,
"b": 4.101117134094238,
"c": 5.741747856140137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CsN3 | general_inorganic | false | null | 3.79 | 0.011298 | -0.205557 | false | null | null |
mp-1226058 | [
"Co",
"Ge"
] | [
27,
27,
27,
27,
32
] | 5 | 2 | [
[
0,
0,
0.20949700474739075
],
[
0,
0,
0.4020879864692688
],
[
0,
0,
0.5979120135307312
],
[
0,
0,
0.7905030250549316
],
[
0,
0,
0
]
] | {
"a": 2.4286301136016846,
"b": 2.4286301136016846,
"c": 11.79680347442627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Co4Ge | hard_negative | false | null | 0 | 0.836485 | 0.807495 | true | [
"metallic"
] | null |
mp-1226145 | [
"Co",
"Sn"
] | [
27,
27,
27,
50
] | 4 | 2 | [
[
0.5,
0.5,
0.7218940258026123
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.2781060039997101
],
[
0,
0,
0
]
] | {
"a": 3.0402143001556396,
"b": 3.0402143001556396,
"c": 5.714340686798096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Co3Sn | hard_negative | false | null | 0 | 0.258164 | 0.210224 | true | [
"metallic"
] | null |
mp-1227283 | [
"Au",
"Bi"
] | [
83,
79
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1283600330352783,
"b": 3.1283600330352783,
"c": 5.70596170425415,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | BiAu | hard_negative | false | null | 0 | 0.239881 | 0.239881 | true | [
"metallic"
] | null |
mp-1227355 | [
"Au",
"Bi"
] | [
83,
83,
83,
79
] | 4 | 2 | [
[
0,
0,
0.232137992978096
],
[
0,
0,
0.5
],
[
0,
0,
0.7678620219230652
],
[
0,
0,
0
]
] | {
"a": 3.3008649349212646,
"b": 3.3008649349212646,
"c": 11.73038387298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Bi3Au | hard_negative | false | null | 0 | 0.176179 | 0.176179 | true | [
"metallic"
] | null |
mp-1227975 | [
"C",
"Ba"
] | [
56,
6,
6
] | 3 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.158246040344238,
"b": 4.158246040344238,
"c": 5.405700206756592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | BaC2 | hard_negative | false | null | 0 | 3.480066 | 3.416472 | true | [
"metallic"
] | null |
mp-1228713 | [
"Al",
"Ni"
] | [
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 19 | 2 | [
[
0,
0,
0.19358199834823608
],
[
0,
0,
0.4000740051269531
],
[
0,
0,
0.5999259948730469
],
[
0,
0,
0.8064180016517639
],
[
0.5,
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0
],
[
0.5,
0.5,
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],
[
0.5,
0.5,
0.39901599287986755
]... | {
"a": 3.575200080871582,
"b": 3.575200080871582,
"c": 17.292461395263672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Al4Ni15 | hard_negative | false | null | 0 | 0.089605 | -0.269485 | true | [
"metallic"
] | null |
mp-1228752 | [
"Al",
"Cu"
] | [
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 19 | 2 | [
[
0,
0,
0.19104799628257751
],
[
0,
0,
0.3966529965400696
],
[
0,
0,
0.6033470034599304
],
[
0,
0,
0.8089519739151001
],
[
0.5,
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0
],
[
0.5,
0.5,
0.18961599469184875
],
[
0.5,
0.5,
0.3965989947319031
],... | {
"a": 3.6087698936462402,
"b": 3.6087698936462402,
"c": 18.45622444152832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Al4Cu15 | hard_negative | false | null | 0 | 0.061766 | -0.108313 | true | [
"metallic"
] | null |
mp-1228868 | [
"Al",
"Ni"
] | [
13,
28
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.7519967555999756,
"b": 2.7519967555999756,
"c": 3.0994300842285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | AlNi | hard_negative | false | null | 0 | 0.02678 | -0.658121 | true | [
"metallic"
] | null |
mp-1229041 | [
"Ag",
"Te"
] | [
47,
52,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.21363399922847748
],
[
0,
0,
0.5
],
[
0,
0,
0.7863659858703613
]
] | {
"a": 3.1358370780944824,
"b": 3.1358370780944824,
"c": 12.681927680969238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | AgTe3 | hard_negative | false | null | 0 | 0.058839 | 0.023143 | true | [
"metallic"
] | null |
mp-1229048 | [
"Al",
"Ni"
] | [
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] | 10 | 2 | [
[
0.5,
0.5,
0.19137871265411377
],
[
0.5,
0.5,
0.3977847099304199
],
[
0.5,
0.5,
0.6022152900695801
],
[
0.5,
0.5,
0.8086212873458862
],
[
0,
0,
0.9038569331169128
],
[
0,
0,
0.09614305943250656
],
[
0,
0,
0.... | {
"a": 2.8691463470458984,
"b": 2.8691463470458984,
"c": 13.901527404785156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Al2Ni3 | hard_negative | false | null | 0 | 0.059224 | -0.528357 | true | [
"metallic"
] | null |
mp-1235 | [
"Ti",
"Ir"
] | [
22,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9277052879333496,
"b": 2.9277052879333496,
"c": 3.4807815551757812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TiIr | hard_negative | false | null | 0 | 0 | -0.85762 | true | [
"metallic"
] | null |
mp-1251 | [
"V",
"Rh"
] | [
23,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7244527339935303,
"b": 2.7244527339935303,
"c": 3.624154567718506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | VRh | hard_negative | false | null | 0 | 0.025593 | -0.406064 | true | [
"metallic"
] | null |
mp-12581 | [
"Cd",
"Te"
] | [
48,
52
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0941989421844482,
"b": 3.0941989421844482,
"c": 6.372955799102783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CdTe | hard_negative | false | null | 0 | 0.486134 | -0.074606 | true | [
"metallic"
] | null |
mp-12675 | [
"Mn",
"Au"
] | [
25,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.188724994659424,
"b": 3.188724994659424,
"c": 3.3098630905151367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnAu | hard_negative | false | null | 0 | 0.07166 | -0.302307 | true | [
"metallic"
] | null |
mp-12794 | [
"Al",
"Cu"
] | [
13,
13,
29
] | 3 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.10518217086792,
"b": 4.10518217086792,
"c": 2.891313076019287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Al2Cu | hard_negative | false | null | 0 | 0.154498 | -0.058159 | true | [
"metallic"
] | null |
mp-1281 | [
"V",
"Ir"
] | [
23,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.747002601623535,
"b": 2.747002601623535,
"c": 3.6327295303344727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | VIr | hard_negative | false | null | 0 | 0.028083 | -0.580501 | true | [
"metallic"
] | null |
mp-1359 | [
"Nb",
"Ir"
] | [
41,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.8782260417938232,
"b": 2.8782260417938232,
"c": 3.8741512298583984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NbIr | hard_negative | false | null | 0 | 0 | -0.519618 | true | [
"metallic"
] | null |
mp-1526 | [
"Ti",
"Hg"
] | [
22,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0155510902404785,
"b": 3.0155510902404785,
"c": 4.101150989532471,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TiHg | hard_negative | false | null | 0 | 0.059256 | -0.045858 | true | [
"metallic"
] | null |
mp-1601 | [
"Ru",
"Ta"
] | [
73,
44
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0409624576568604,
"b": 3.0409624576568604,
"c": 3.409834861755371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TaRu | hard_negative | false | null | 0 | 0.000011 | -0.346226 | true | [
"metallic"
] | null |
mp-1644 | [
"Sb",
"Pr"
] | [
59,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.142879009246826,
"b": 4.142879009246826,
"c": 3.4643781185150146,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PrSb | hard_negative | false | null | 0 | 0.247047 | -1.181148 | true | [
"metallic"
] | null |
mp-1652 | [
"Zn",
"Pd"
] | [
30,
46
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.89107084274292,
"b": 2.89107084274292,
"c": 3.3491244316101074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ZnPd | hard_negative | false | null | 0 | 0 | -0.576281 | true | [
"metallic"
] | null |
mp-1670 | [
"Mn",
"Pt"
] | [
25,
78
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.950716495513916,
"b": 2.950716495513916,
"c": 3.453705310821533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnPt | hard_negative | false | null | 0 | 0 | -0.346202 | true | [
"metallic"
] | null |
mp-1696 | [
"Pd",
"Cd"
] | [
48,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.037261724472046,
"b": 3.037261724472046,
"c": 3.6934943199157715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CdPd | hard_negative | false | null | 0 | 0 | -0.391525 | true | [
"metallic"
] | null |
mp-1797 | [
"Mn",
"Ni"
] | [
25,
28
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9486570358276367,
"b": 2.9486570358276367,
"c": 2.844697952270508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnNi | hard_negative | false | null | 0 | 0.036898 | -0.325639 | true | [
"metallic"
] | null |
mp-1953 | [
"Al",
"Ti"
] | [
22,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.8107519149780273,
"b": 2.8107519149780273,
"c": 4.066421985626221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TiAl | hard_negative | false | null | 0 | 0 | -0.446957 | true | [
"metallic"
] | null |
mp-1961 | [
"Ti",
"Ag"
] | [
22,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.8888120651245117,
"b": 2.8888120651245117,
"c": 4.171676158905029,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TiAg | hard_negative | false | null | 0 | 0.162482 | 0.107952 | true | [
"metallic"
] | null |
mp-1963 | [
"Nb",
"Rh"
] | [
41,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8566713333129883,
"b": 2.8566713333129883,
"c": 3.880371570587158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NbRh | hard_negative | false | null | 0 | 0 | -0.401317 | true | [
"metallic"
] | null |
mp-19819 | [
"In",
"Gd"
] | [
64,
49
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.838092088699341,
"b": 3.838092088699341,
"c": 3.711909532546997,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | GdIn | hard_negative | false | null | 0 | 0 | -0.566938 | true | [
"metallic"
] | null |
mp-19889 | [
"Pb",
"Th"
] | [
90,
82
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6349971294403076,
"b": 3.6349971294403076,
"c": 4.561105728149414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ThPb | hard_negative | false | null | 0 | 0.052207 | -0.415843 | true | [
"metallic"
] | null |
mp-19933 | [
"Sb",
"Pu"
] | [
94,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5394949913024902,
"b": 3.5394949913024902,
"c": 4.242384910583496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PuSb | hard_negative | false | null | 0 | 0.0265 | -0.71087 | true | [
"metallic"
] | null |
mp-20034 | [
"Ca",
"Pb"
] | [
20,
82
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5666356086730957,
"b": 3.5666356086730957,
"c": 4.627511978149414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CaPb | hard_negative | false | null | 0 | 0 | -0.520882 | true | [
"metallic"
] | null |
mp-20055 | [
"Sb",
"Np"
] | [
93,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.990934133529663,
"b": 3.990934133529663,
"c": 3.4772284030914307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NpSb | hard_negative | false | null | 0 | 0.001649 | -0.314466 | true | [
"metallic"
] | null |
mp-20130 | [
"Al",
"Pu"
] | [
94,
94,
94,
13
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.445934772491455,
"b": 4.445934772491455,
"c": 4.286205768585205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pu3Al | hard_negative | false | null | 0 | 0.388739 | 0.192648 | true | [
"metallic"
] | null |
mp-2017191 | [
"Ca",
"Ba"
] | [
56,
20
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.3740644454956055,
"b": 4.3740644454956055,
"c": 5.736579418182373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | BaCa | hard_negative | false | null | 0 | 0.077951 | 0.077951 | true | [
"metallic"
] | null |
mp-2030206 | [
"In",
"Bi"
] | [
49,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.353412628173828,
"b": 3.353412628173828,
"c": 5.300282001495361,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | InBi | hard_negative | false | null | 0 | 0.048587 | -0.023 | true | [
"metallic"
] | null |
mp-2034504 | [
"Cu",
"Zn"
] | [
30,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.738389015197754,
"b": 2.738389015197754,
"c": 3.336883783340454,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ZnCu | hard_negative | false | null | 0 | 0.002778 | -0.087977 | true | [
"metallic"
] | null |
mp-20394 | [
"Eu",
"Pb"
] | [
63,
82
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.0897932052612305,
"b": 4.0897932052612305,
"c": 3.8569254875183105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | EuPb | hard_negative | false | null | 0 | 0 | -0.505665 | true | [
"metallic"
] | null |
mp-20494 | [
"As",
"La"
] | [
57,
33
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9011809825897217,
"b": 3.9011809825897217,
"c": 3.38871693611145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LaAs | hard_negative | false | null | 0 | 0.370017 | -1.477559 | true | [
"metallic"
] | null |
mp-20738 | [
"Si",
"Fe"
] | [
26,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.7286017537117004
],
[
0.5,
0.5,
0.2713982164859772
]
] | {
"a": 2.679412841796875,
"b": 2.679412841796875,
"c": 5.104872703552246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | FeSi2 | hard_negative | false | null | 0 | 0.070323 | -0.325312 | true | [
"metallic"
] | null |
mp-21098 | [
"Pb",
"U"
] | [
92,
82
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4820659160614014,
"b": 3.4820659160614014,
"c": 4.542397975921631,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | UPb | hard_negative | false | null | 0 | 0.342936 | 0.342936 | true | [
"metallic"
] | null |
mp-21140 | [
"Sb",
"Ce"
] | [
58,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.071870803833008,
"b": 4.071870803833008,
"c": 3.379251003265381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CeSb | hard_negative | false | null | 0 | 0.193817 | -1.213382 | true | [
"metallic"
] | null |
mp-21468 | [
"In",
"Pu"
] | [
94,
49
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.247697114944458,
"b": 3.247697114944458,
"c": 4.907386779785156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PuIn | hard_negative | false | null | 0 | 0 | -0.45595 | true | [
"metallic"
] | null |
mp-2213 | [
"Fe",
"Ni"
] | [
26,
28
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.5121796131134033,
"b": 2.5121796131134033,
"c": 3.5307586193084717,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | FeNi | hard_negative | false | null | 0 | 0 | -0.067223 | true | [
"metallic"
] | null |
mp-2260 | [
"Fe",
"Pt"
] | [
26,
78
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.728003978729248,
"b": 2.728003978729248,
"c": 3.737356185913086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | FePt | hard_negative | false | null | 0 | 0 | -0.231996 | true | [
"metallic"
] | null |
mp-22902 | [
"Li",
"Bi"
] | [
3,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.320590019226074,
"b": 3.320590019226074,
"c": 4.319787979125977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LiBi | hard_negative | true | 1 | 0 | 0.003396 | -0.415156 | true | [
"li",
"metallic"
] | null |
mp-22924 | [
"Na",
"Bi"
] | [
11,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4052035808563232,
"b": 3.4052035808563232,
"c": 4.867138385772705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NaBi | hard_negative | false | null | 0 | 0 | -0.381194 | true | [
"metallic"
] | null |
mp-2313 | [
"Mg",
"In"
] | [
12,
49
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2157115936279297,
"b": 3.2157115936279297,
"c": 4.378461837768555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MgIn | hard_negative | false | null | 0 | 0 | -0.076013 | true | [
"metallic"
] | null |
mp-238 | [
"Mn",
"Pd"
] | [
25,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.0010721683502197,
"b": 3.0010721683502197,
"c": 3.3434770107269287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnPd | hard_negative | false | null | 0 | 0.002224 | -0.19972 | true | [
"metallic"
] | null |
mp-2510 | [
"Zr",
"Hg"
] | [
40,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1480133533477783,
"b": 3.1480133533477783,
"c": 4.281696319580078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ZrHg | hard_negative | false | null | 0 | 0 | -0.166734 | true | [
"metallic"
] | null |
mp-2541 | [
"Sm",
"Tl"
] | [
62,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6440353393554688,
"b": 3.6440353393554688,
"c": 4.25183629989624,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | SmTl | hard_negative | false | null | 0 | 0 | -0.379518 | true | [
"metallic"
] | null |
mp-2556 | [
"Sn",
"Tl"
] | [
81,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3933558464050293,
"b": 3.3933558464050293,
"c": 5.030479907989502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TlSn | hard_negative | false | null | 0 | 0.135712 | 0.135712 | true | [
"metallic"
] | null |
mp-2583 | [
"Ti",
"Rh"
] | [
22,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9406087398529053,
"b": 2.9406087398529053,
"c": 3.4109714031219482,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TiRh | hard_negative | false | null | 0 | 0 | -0.741372 | true | [
"metallic"
] | null |
mp-2678 | [
"V",
"Pt"
] | [
23,
78
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.686274766921997,
"b": 2.686274766921997,
"c": 3.8925750255584717,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | VPt | hard_negative | false | null | 0 | 0 | -0.550341 | true | [
"metallic"
] | null |
mp-2685 | [
"Pd",
"Hg"
] | [
80,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.061391830444336,
"b": 3.061391830444336,
"c": 3.7747702598571777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | HgPd | hard_negative | false | null | 0 | 0 | -0.166716 | true | [
"metallic"
] | null |
mp-2728 | [
"Mn",
"Ir"
] | [
25,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.6629490852355957,
"b": 2.6629490852355957,
"c": 3.6644480228424072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnIr | hard_negative | false | null | 0 | 0 | -0.157732 | true | [
"metallic"
] | null |
mp-2767 | [
"Ti",
"Ga"
] | [
22,
31
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7959609031677246,
"b": 2.7959609031677246,
"c": 3.952888011932373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TiGa | hard_negative | false | null | 0 | 0 | -0.471636 | true | [
"metallic"
] | null |
mp-2831 | [
"Fe",
"Pd"
] | [
26,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.710783004760742,
"b": 2.710783004760742,
"c": 3.7383742332458496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | FePd | hard_negative | false | null | 0 | 0.008477 | -0.06369 | true | [
"metallic"
] | null |
mp-2901864 | [
"Mg",
"Sr"
] | [
38,
12
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.120802402496338,
"b": 4.120802402496338,
"c": 4.240592002868652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | SrMg | hard_negative | false | null | 0 | 0.060761 | -0.00686 | true | [
"metallic"
] | null |
mp-29727 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
8
] | 5 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.783158004283905
],
[
0.5,
0.5,
0.21684199571609497
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2574970722198486,
"b": 3.2574970722198486,
"c": 7.409340858459473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ta4O | hard_negative | false | null | 0 | 0.229821 | -0.707217 | true | [
"oxide",
"metallic"
] | null |
mp-3217104 | [
"Te",
"Yb"
] | [
70,
70,
52,
52,
52
] | 5 | 2 | [
[
0.5,
0.5,
0.2812993824481964
],
[
0.5,
0.5,
0.718700647354126
],
[
0.5,
0.5,
0.639439046382904
],
[
0.5,
0.5,
0.36056092381477356
],
[
0.5,
0.5,
0
]
] | {
"a": 13.991711616516113,
"b": 13.991711616516113,
"c": 32.64241409301758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Yb2Te3 | general_inorganic | false | null | 0.1067 | 2.50184 | 1.439537 | false | null | null |
mp-32652 | [
"N",
"Mo"
] | [
42,
42,
42,
7,
7
] | 5 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 4.15976095199585,
"b": 4.15976095199585,
"c": 4.078756809234619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Mo3N2 | hard_negative | false | null | 0 | 0.571802 | 0.134825 | true | [
"metallic"
] | null |
mp-34260 | [
"F",
"Zr"
] | [
40,
9,
9,
9,
9
] | 5 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0.59934401512146
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.4006560146808624
]
] | {
"a": 4.23101806640625,
"b": 4.23101806640625,
"c": 19.585596084594727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ZrF4 | general_inorganic | false | null | 4.3589 | 0.133426 | -3.894551 | false | [
"halide"
] | null |
mp-429 | [
"Ni",
"Zn"
] | [
30,
28
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.696575164794922,
"b": 2.696575164794922,
"c": 3.1819534301757812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ZnNi | hard_negative | false | null | 0 | 0 | -0.254971 | true | [
"metallic"
] | null |
mp-432 | [
"Nb",
"Ru"
] | [
41,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.0534727573394775,
"b": 3.0534727573394775,
"c": 3.4250175952911377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NbRu | hard_negative | false | null | 0 | 0.035461 | -0.198144 | true | [
"metallic"
] | null |
mp-522 | [
"Cu",
"Au"
] | [
29,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.8507022857666016,
"b": 2.8507022857666016,
"c": 3.581608772277832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CuAu | hard_negative | false | null | 0 | 0 | -0.048137 | true | [
"metallic"
] | null |
mp-554055 | [
"S",
"Ho"
] | [
67,
67,
16,
16
] | 4 | 2 | [
[
0,
0,
0.8439429998397827
],
[
0,
0,
0.15605700016021729
],
[
0.5,
0.5,
0.830124020576477
],
[
0.5,
0.5,
0.16987599432468414
]
] | {
"a": 3.7226970195770264,
"b": 3.7226970195770264,
"c": 29.825672149658203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | HoS | hard_negative | false | null | 0 | 0.780574 | -1.44007 | true | [
"sulfide",
"metallic"
] | null |
mp-568748 | [
"B",
"Fe"
] | [
26,
26,
5
] | 3 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4942069053649902,
"b": 3.4942069053649902,
"c": 2.506685972213745,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe2B | hard_negative | false | null | 0 | 0.373604 | 0.066111 | true | [
"metallic"
] | null |
mp-581833 | [
"N",
"Rb"
] | [
37,
7,
7,
7
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.21232135593891144
],
[
0,
0,
0.7876786589622498
],
[
0,
0,
0
]
] | {
"a": 3.746723175048828,
"b": 3.746723175048828,
"c": 5.566970348358154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | RbN3 | general_inorganic | false | null | 3.7529 | 0.019336 | -0.120868 | false | null | null |
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