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-984718 | [
"B",
"As"
] | [
5,
5,
33,
33
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.374675989151001
],
[
0.6666666865348816,
0.3333333432674408,
0.874675989151001
],
[
0.3333333432674408,
0.6666666865348816,
0.0003229999856557697
],
[
0.6666666865348816,
0.3333333432674408,
0.5003229975700378
... | {
"a": 3.3909339904785156,
"b": 3.3909339904785156,
"c": 5.609546184539795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | BAs | general_inorganic | false | null | 1.1428 | 0.089517 | -0.032509 | false | null | null |
mp-984728 | [
"B",
"C"
] | [
5,
5,
6,
6
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.01948300004005432
],
[
0.6666666865348816,
0.3333333432674408,
0.5194829702377319
],
[
0.3333333432674408,
0.6666666865348816,
0.35551801323890686
],
[
0.6666666865348816,
0.3333333432674408,
0.8555179834365845
... | {
"a": 2.5916683673858643,
"b": 2.5916683673858643,
"c": 4.657464027404785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | BC | hard_negative | false | null | 0 | 0.562633 | 0.481025 | true | [
"metallic"
] | null |
mp-9946 | [
"S",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8332648277282715
],
[
0.6666666865348816,
0.3333333432674408,
0.3332648277282715
],
[
0.6666666865348816,
0.3333333432674408,
0.666863739490509
],
[
0.3333333432674408,
0.6666666865348816,
0.16686372458934784
]... | {
"a": 3.807961940765381,
"b": 3.807961940765381,
"c": 18.678743362426758,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | ZnS | general_inorganic | false | null | 2.0368 | 0.000675 | -0.962023 | false | [
"sulfide"
] | null |
mp-9984 | [
"S",
"Sn"
] | [
50,
50,
16,
16,
16,
16
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.625010073184967
],
[
0.6666666865348816,
0.3333333432674408,
0.12501007318496704
],
[
0.6666666865348816,
0.3333333432674408,
0.7434040904045105
],
[
0.3333333432674408,
0.6666666865348816,
0.24340412020683289
... | {
"a": 3.675846815109253,
"b": 3.675846815109253,
"c": 12.338948249816895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | SnS2 | general_inorganic | false | null | 1.4857 | 0.000302 | -0.473668 | false | [
"sulfide"
] | null |
mp-999355 | [
"N",
"Nb"
] | [
41,
41,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9863989949226379
],
[
0.3333333432674408,
0.6666666865348816,
0.48639899492263794
],
[
0.6666666865348816,
0.3333333432674408,
0.657600998878479
],
[
0.3333333432674408,
0.6666666865348816,
0.157600998878479
]
... | {
"a": 3.200577735900879,
"b": 3.200577735900879,
"c": 6.065703868865967,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | NbN | hard_negative | false | null | 0 | 0.383143 | -0.863649 | true | [
"metallic"
] | null |
mp-999503 | [
"N",
"Mo"
] | [
42,
42,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9722059965133667
],
[
0.3333333432674408,
0.6666666865348816,
0.4722059965133667
],
[
0.6666666865348816,
0.3333333432674408,
0.6529939770698547
],
[
0.3333333432674408,
0.6666666865348816,
0.15299400687217712
... | {
"a": 2.975062370300293,
"b": 2.975062370300293,
"c": 6.255529880523682,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MoN | hard_negative | false | null | 0 | 0.247642 | -0.298578 | true | [
"metallic"
] | null |
mp-999517 | [
"N",
"Mn"
] | [
25,
25,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9877719879150391
],
[
0.3333333432674408,
0.6666666865348816,
0.48777198791503906
],
[
0.6666666865348816,
0.3333333432674408,
0.634227991104126
],
[
0.3333333432674408,
0.6666666865348816,
0.13422800600528717
... | {
"a": 2.9507625102996826,
"b": 2.9507625102996826,
"c": 5.279153823852539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MnN | hard_negative | false | null | 0 | 0.08946 | -0.237153 | true | [
"metallic"
] | null |
mp-999539 | [
"O",
"Mn"
] | [
25,
25,
8,
8
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.4986979067325592
],
[
0.3333333432674408,
0.6666666865348816,
0.9986978769302368
],
[
0.6666666865348816,
0.3333333432674408,
0.8877320885658264
],
[
0.3333333432674408,
0.6666666865348816,
0.3877320885658264
]... | {
"a": 3.4200098514556885,
"b": 3.4200098514556885,
"c": 5.347214221954346,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MnO | hard_negative | false | null | 0 | 0.058554 | -1.974016 | true | [
"oxide",
"metallic"
] | null |
mp-999540 | [
"Mn",
"Se"
] | [
25,
25,
34,
34
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.4993439316749573
],
[
0.3333333432674408,
0.6666666865348816,
0.9993439316749573
],
[
0.6666666865348816,
0.3333333432674408,
0.8766560554504395
],
[
0.3333333432674408,
0.6666666865348816,
0.37665605545043945
... | {
"a": 4.197961330413818,
"b": 4.197961330413818,
"c": 6.804599285125732,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MnSe | hard_negative | false | null | 0 | 0 | -0.949902 | true | [
"metallic"
] | null |
mp-1001827 | [
"C",
"Ir"
] | [
77,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.0502521991729736,
"b": 3.0502521991729736,
"c": 2.673382043838501,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | IrC | hard_negative | false | null | 0 | 1.220723 | 1.220723 | true | [
"metallic"
] | null |
mp-1001925 | [
"C",
"La"
] | [
57,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.736677885055542,
"b": 3.736677885055542,
"c": 3.2590339183807373,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LaC | hard_negative | false | null | 0 | 0.705422 | 0.423677 | true | [
"metallic"
] | null |
mp-1002188 | [
"B",
"Tc"
] | [
43,
5
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.8803887367248535,
"b": 2.8803887367248535,
"c": 2.945552110671997,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TcB | hard_negative | false | null | 0 | 0.102731 | -0.313511 | true | [
"metallic"
] | null |
mp-1002197 | [
"N",
"Ru"
] | [
44,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.9483962059020996,
"b": 2.9483962059020996,
"c": 2.729227066040039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RuN | hard_negative | false | null | 0 | 0.732496 | 0.732496 | true | [
"metallic"
] | null |
mp-10030 | [
"C",
"Ru"
] | [
44,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.935591697692871,
"b": 2.935591697692871,
"c": 2.6828250885009766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RuC | hard_negative | false | null | 0 | 0.649428 | 0.649428 | true | [
"metallic"
] | null |
mp-1008661 | [
"C",
"Au"
] | [
79,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.251039743423462,
"b": 3.251039743423462,
"c": 2.9261019229888916,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AuC | hard_negative | false | null | 0 | 2.247475 | 2.247475 | true | [
"metallic"
] | null |
mp-1008762 | [
"N",
"Ta"
] | [
73,
7,
7
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8156359791755676
],
[
0,
0,
0.18436400592327118
]
] | {
"a": 3.115478754043579,
"b": 3.115478754043579,
"c": 3.7937700748443604,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TaN2 | hard_negative | false | null | 0 | 0.448572 | -0.695192 | true | [
"metallic"
] | null |
mp-1008798 | [
"N",
"Re"
] | [
75,
7,
7
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8281199932098389
],
[
0,
0,
0.17188000679016113
]
] | {
"a": 2.9077439308166504,
"b": 2.9077439308166504,
"c": 3.9345550537109375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ReN2 | hard_negative | false | null | 0 | 0.23952 | 0.199976 | true | [
"metallic"
] | null |
mp-1008805 | [
"C",
"Re"
] | [
75,
6,
6
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8292620182037354
],
[
0,
0,
0.17073799669742584
]
] | {
"a": 2.879911184310913,
"b": 2.879911184310913,
"c": 4.063497066497803,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ReC2 | hard_negative | false | null | 0 | 0.4799 | 0.453227 | true | [
"metallic"
] | null |
mp-1008809 | [
"N",
"Pt"
] | [
78,
7,
7
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.8470029830932617
],
[
0.3333333432674408,
0.6666666865348816,
0.1529970020055771
]
] | {
"a": 3.215026617050171,
"b": 3.215026617050171,
"c": 3.9172120094299316,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PtN2 | hard_negative | false | null | 0 | 0.682314 | 0.682314 | true | [
"metallic"
] | null |
mp-1008832 | [
"C",
"Hf"
] | [
72,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.2307305335998535,
"b": 3.2307305335998535,
"c": 2.916529893875122,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HfC | hard_negative | false | null | 0 | 0.763433 | -0.359463 | true | [
"metallic"
] | null |
mp-1008835 | [
"C",
"Os"
] | [
76,
6,
6
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8199660181999207
],
[
0,
0,
0.18003399670124054
]
] | {
"a": 2.8716793060302734,
"b": 2.8716793060302734,
"c": 4.014595031738281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | OsC2 | hard_negative | false | null | 0 | 0.601155 | 0.601155 | true | [
"metallic"
] | null |
mp-1008965 | [
"N",
"Cd"
] | [
48,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.338944673538208,
"b": 3.338944673538208,
"c": 2.9753708839416504,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CdN | hard_negative | false | null | 0 | 0.994918 | 0.994918 | true | [
"metallic"
] | null |
mp-1009015 | [
"N",
"Ir"
] | [
77,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.8101139068603516,
"b": 2.8101139068603516,
"c": 3.17338490486145,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | IrN | hard_negative | false | null | 0 | 1.346546 | 1.346546 | true | [
"metallic"
] | null |
mp-1009049 | [
"N",
"Ir"
] | [
77,
7,
7
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8326489925384521
],
[
0,
0,
0.16735099256038666
]
] | {
"a": 3.093245506286621,
"b": 3.093245506286621,
"c": 3.7670140266418457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | IrN2 | hard_negative | false | null | 0 | 0.788955 | 0.788955 | true | [
"metallic"
] | null |
mp-1009129 | [
"O",
"Mg"
] | [
12,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.938020944595337,
"b": 2.938020944595337,
"c": 2.679680109024048,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgO | general_inorganic | false | null | 3.0483 | 0.337497 | -2.700812 | false | [
"oxide"
] | null |
mp-1009219 | [
"N",
"Hf"
] | [
72,
7,
7
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.8109809756278992
],
[
0.3333333432674408,
0.6666666865348816,
0.18901899456977844
]
] | {
"a": 3.2617101669311523,
"b": 3.2617101669311523,
"c": 3.8111369609832764,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HfN2 | hard_negative | false | null | 0 | 0.501018 | -1.034273 | true | [
"metallic"
] | null |
mp-1009551 | [
"S",
"Pb"
] | [
82,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.08969783782959,
"b": 4.08969783782959,
"c": 3.7881669998168945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PbS | hard_negative | false | null | 0 | 0.123814 | -0.660236 | true | [
"sulfide",
"metallic"
] | null |
mp-1009601 | [
"N",
"Pd"
] | [
46,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.016737461090088,
"b": 3.016737461090088,
"c": 2.8792049884796143,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PdN | hard_negative | false | null | 0 | 1.139063 | 1.139063 | true | [
"metallic"
] | null |
mp-1009646 | [
"N",
"Re"
] | [
75,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.7939860820770264,
"b": 2.7939860820770264,
"c": 3.0302019119262695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ReN | hard_negative | false | null | 0 | 0.616253 | 0.556938 | true | [
"metallic"
] | null |
mp-1009648 | [
"C",
"Pt"
] | [
78,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.0283727645874023,
"b": 3.0283727645874023,
"c": 2.8839991092681885,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PtC | hard_negative | false | null | 0 | 1.570733 | 1.570733 | true | [
"metallic"
] | null |
mp-1009649 | [
"N",
"Pr"
] | [
59,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.5450854301452637,
"b": 3.5450854301452637,
"c": 3.2222940921783447,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PrN | hard_negative | false | null | 0.0079 | 0.356882 | -1.188912 | false | null | null |
mp-1009732 | [
"N",
"Rh"
] | [
45,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.93192195892334,
"b": 2.93192195892334,
"c": 2.8561549186706543,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RhN | hard_negative | false | null | 0 | 0.910693 | 0.910693 | true | [
"metallic"
] | null |
mp-1009735 | [
"C",
"Re"
] | [
75,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.8864543437957764,
"b": 2.8864543437957764,
"c": 2.824471950531006,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ReC | hard_negative | false | null | 0 | 0.265454 | 0.225446 | true | [
"metallic"
] | null |
mp-1009767 | [
"N",
"Ag"
] | [
47,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.153789758682251,
"b": 3.153789758682251,
"c": 2.939526081085205,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AgN | hard_negative | false | null | 0 | 1.544426 | 1.544426 | true | [
"metallic"
] | null |
mp-1009817 | [
"C",
"Ta"
] | [
73,
6
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.0573976039886475,
"b": 3.0573976039886475,
"c": 2.8808789253234863,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TaC | hard_negative | false | null | 0 | 0.412469 | -0.246992 | true | [
"metallic"
] | null |
mp-1009838 | [
"N",
"Zr"
] | [
40,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.1509130001068115,
"b": 3.1509130001068115,
"c": 2.9352619647979736,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZrN | hard_negative | false | null | 0 | 0.372159 | -1.603347 | true | [
"metallic"
] | null |
mp-1014138 | [
"B",
"Zr"
] | [
40,
40,
5,
5
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.23264700174331665
],
[
0,
0,
0.7673529982566833
]
] | {
"a": 3.612473726272583,
"b": 3.612473726272583,
"c": 5.2405571937561035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZrB | hard_negative | false | null | 0 | 0.331076 | -0.468956 | true | [
"metallic"
] | null |
mp-1016252 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
31
] | 8 | 2 | [
[
0.5001267790794373,
0.00025357998674735427,
0
],
[
0.9997464418411255,
0.49987322092056274,
0
],
[
0.5001267790794373,
0.49987322092056274,
0
],
[
0.16534574329853058,
0.8346542716026306,
0.5
],
[
0.6693085432052612,
0.8346542716026306,
0... | {
"a": 6.257538318634033,
"b": 6.257538318634033,
"c": 5.043613433837891,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Ga | hard_negative | false | null | 0 | 0.045277 | -0.001619 | true | [
"metallic"
] | null |
mp-1016253 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
48
] | 8 | 2 | [
[
0.9996655583381653,
0.49983277916908264,
0.5
],
[
0.5001672506332397,
0.49983277916908264,
0.5
],
[
0.5001672506332397,
0.00033447000896558166,
0.5
],
[
0.16636721789836884,
0.33273443579673767,
0
],
[
0.16636721789836884,
0.83363276720047,
... | {
"a": 6.329282760620117,
"b": 6.329282760620117,
"c": 5.0222392082214355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Cd | hard_negative | false | null | 0 | 0.031589 | 0.006155 | true | [
"metallic"
] | null |
mp-1016256 | [
"Mg",
"Hf"
] | [
72,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.0021899999119341373,
0.5010949969291687,
0.5
],
[
0.4989050030708313,
0.5010949969291687,
0.5
],
[
0.4989050030708313,
0.9978100061416626,
0.5
],
[
0.1636034995317459,
0.3272069990634918,
0
],
[
0.1636034995317459... | {
"a": 6.4081711769104,
"b": 6.4081711769104,
"c": 5.065306186676025,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HfMg7 | hard_negative | false | null | 0 | 0.1285 | 0.1285 | true | [
"metallic"
] | null |
mp-1016262 | [
"B",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
12,
5
] | 8 | 2 | [
[
0.9989280104637146,
0.4994640052318573,
0
],
[
0.5005360245704651,
0.4994640052318573,
0
],
[
0.5005360245704651,
0.0010720000136643648,
0
],
[
0.15967249870300293,
0.31934499740600586,
0.5
],
[
0.15967249870300293,
0.8403275012969971,
0.... | {
"a": 6.1665120124816895,
"b": 6.1665120124816895,
"c": 4.883999824523926,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7B | hard_negative | false | null | 0 | 0.381916 | 0.348934 | true | [
"metallic"
] | null |
mp-1016264 | [
"Mg",
"Cs"
] | [
55,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0,
0
],
[
0.007306999992579222,
0.5036535263061523,
0
],
[
0.49634650349617004,
0.5036535263061523,
0
],
[
0.49634650349617004,
0.9926930069923401,
0
],
[
0.18395699560642242,
0.36791399121284485,
0.5
],
[
0.18395699560642242,
... | {
"a": 7.015439987182617,
"b": 7.015439987182617,
"c": 5.445853233337402,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CsMg7 | hard_negative | false | null | 0 | 0.295456 | 0.295456 | true | [
"metallic"
] | null |
mp-1016265 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
22
] | 8 | 2 | [
[
0.16803066432476044,
0.3360613286495209,
0
],
[
0.16803066432476044,
0.8319693207740784,
0
],
[
0.6639386415481567,
0.8319693207740784,
0
],
[
0.9916516542434692,
0.4958258271217346,
0.5
],
[
0.5041741728782654,
0.4958258271217346,
0.5
... | {
"a": 6.361114501953125,
"b": 6.361114501953125,
"c": 5.046417236328125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Ti | hard_negative | false | null | 0 | 0.125713 | 0.125713 | true | [
"metallic"
] | null |
mp-1016268 | [
"Mg",
"Sr"
] | [
38,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.007571000140160322,
0.5037854909896851,
0.5
],
[
0.49621450901031494,
0.5037854909896851,
0.5
],
[
0.49621450901031494,
0.9924290180206299,
0.5
],
[
0.1744695007801056,
0.3489390015602112,
0
],
[
0.174469500780105... | {
"a": 6.791908264160156,
"b": 6.791908264160156,
"c": 5.299683094024658,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrMg7 | hard_negative | false | null | 0 | 0.101146 | 0.055677 | true | [
"metallic"
] | null |
mp-1016269 | [
"Mg",
"W"
] | [
12,
12,
12,
12,
12,
12,
12,
74
] | 8 | 2 | [
[
0.16549967229366302,
0.33099934458732605,
0.5
],
[
0.6690006852149963,
0.8345003128051758,
0.5
],
[
0.16549967229366302,
0.8345003128051758,
0.5
],
[
0.8229146599769592,
0.17708534002304077,
0
],
[
0.35417068004608154,
0.17708534002304077,
... | {
"a": 6.201777935028076,
"b": 6.201777935028076,
"c": 4.943726062774658,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7W | hard_negative | false | null | 0 | 0.288982 | 0.288982 | true | [
"metallic"
] | null |
mp-1016270 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
51
] | 8 | 2 | [
[
0.5004850029945374,
0.0009699999936856329,
0.5
],
[
0.9990299940109253,
0.49951499700546265,
0.5
],
[
0.5004850029945374,
0.49951499700546265,
0.5
],
[
0.16737000644207,
0.8326299786567688,
0
],
[
0.6652600169181824,
0.8326299786567688,
0... | {
"a": 6.328330993652344,
"b": 6.328330993652344,
"c": 5.319830894470215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Sb | hard_negative | false | null | 0 | 0.078306 | -0.055485 | true | [
"metallic"
] | null |
mp-1016271 | [
"Mg",
"Al"
] | [
12,
12,
12,
12,
12,
12,
12,
13
] | 8 | 2 | [
[
0.9996074438095093,
0.49980372190475464,
0
],
[
0.5001962780952454,
0.0003925400087609887,
0
],
[
0.5001962780952454,
0.49980372190475464,
0
],
[
0.16492938995361328,
0.8350706100463867,
0.5
],
[
0.16492938995361328,
0.32985877990722656,
... | {
"a": 6.271241664886475,
"b": 6.271241664886475,
"c": 5.052189350128174,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Al | hard_negative | false | null | 0 | 0.044044 | 0.041225 | true | [
"metallic"
] | null |
mp-1016272 | [
"C",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
12,
6
] | 8 | 2 | [
[
0.49921348690986633,
0.9984269738197327,
0
],
[
0.49921348690986633,
0.5007864832878113,
0
],
[
0.001572999986819923,
0.5007864832878113,
0
],
[
0.32101601362228394,
0.16050800681114197,
0.5
],
[
0.8394920229911804,
0.16050800681114197,
0... | {
"a": 6.091348648071289,
"b": 6.091348648071289,
"c": 4.891266822814941,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7C | hard_negative | false | null | 0 | 0.54671 | 0.54671 | true | [
"metallic"
] | null |
mp-1016274 | [
"Li",
"Mg"
] | [
3,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.1665937900543213,
0.3331875801086426,
0.5
],
[
0.6668124198913574,
0.8334062099456787,
0.5
],
[
0.1665937900543213,
0.8334062099456787,
0.5
],
[
0.8321114182472229,
0.1678885519504547,
0
... | {
"a": 6.306180953979492,
"b": 6.306180953979492,
"c": 5.108737945556641,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiMg7 | hard_negative | true | 1 | 0 | 0.015689 | -0.005217 | true | [
"li",
"metallic"
] | null |
mp-1016276 | [
"Mg",
"Ca"
] | [
20,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.004627999849617481,
0.5023139715194702,
0.5
],
[
0.4976859986782074,
0.5023139715194702,
0.5
],
[
0.4976859986782074,
0.9953719973564148,
0.5
],
[
0.170197993516922,
0.340395987033844,
0
],
[
0.170197993516922,
... | {
"a": 6.647728443145752,
"b": 6.647728443145752,
"c": 5.25756311416626,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaMg7 | hard_negative | false | null | 0 | 0.066264 | 0.022202 | true | [
"metallic"
] | null |
mp-1016277 | [
"Mg",
"Y"
] | [
39,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0,
0
],
[
0.008413249626755714,
0.5042065978050232,
0
],
[
0.4957933723926544,
0.9915867447853088,
0
],
[
0.4957933723926544,
0.5042065978050232,
0
],
[
0.16970764100551605,
0.8302923440933228,
0.5
],
[
0.16970764100551605,
... | {
"a": 6.586063861846924,
"b": 6.586063861846924,
"c": 5.154443264007568,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YMg7 | hard_negative | false | null | 0 | 0.057461 | 0.028712 | true | [
"metallic"
] | null |
mp-1016279 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
30
] | 8 | 2 | [
[
0.9995104670524597,
0.49975523352622986,
0.5
],
[
0.5002447962760925,
0.49975523352622986,
0.5
],
[
0.5002447962760925,
0.0004895399906672537,
0.5
],
[
0.1621232032775879,
0.3242464065551758,
0
],
[
0.1621232032775879,
0.8378767967224121,
... | {
"a": 6.280038833618164,
"b": 6.280038833618164,
"c": 4.9315924644470215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Zn | hard_negative | false | null | 0 | 0.054017 | 0.027453 | true | [
"metallic"
] | null |
mp-1016281 | [
"Mg",
"Mo"
] | [
12,
12,
12,
12,
12,
12,
12,
42
] | 8 | 2 | [
[
0.5011720061302185,
0.002343999920412898,
0
],
[
0.5011720061302185,
0.4988279938697815,
0
],
[
0.997655987739563,
0.4988279938697815,
0
],
[
0.3152199983596802,
0.1576099991798401,
0.5
],
[
0.8423900008201599,
0.1576099991798401,
0.5
]... | {
"a": 6.217728614807129,
"b": 6.217728614807129,
"c": 4.9341278076171875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Mo | hard_negative | false | null | 0 | 0.233571 | 0.233571 | true | [
"metallic"
] | null |
mp-1016282 | [
"Mg",
"Mn"
] | [
12,
12,
12,
12,
12,
12,
12,
25
] | 8 | 2 | [
[
0.49916499853134155,
0.9983299970626831,
0.5
],
[
0.0016700000269338489,
0.5008350014686584,
0.5
],
[
0.49916499853134155,
0.5008350014686584,
0.5
],
[
0.15646199882030487,
0.8435379862785339,
0
],
[
0.6870759725570679,
0.8435379862785339,
... | {
"a": 6.163206100463867,
"b": 6.163206100463867,
"c": 4.906029224395752,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Mn | hard_negative | false | null | 0 | 0.141061 | 0.141061 | true | [
"metallic"
] | null |
mp-1016284 | [
"Mg",
"Zr"
] | [
12,
12,
12,
12,
12,
12,
12,
40
] | 8 | 2 | [
[
0.49884650111198425,
0.9976930022239685,
0.5
],
[
0.0023070001043379307,
0.5011535286903381,
0.5
],
[
0.49884650111198425,
0.5011535286903381,
0.5
],
[
0.164123997092247,
0.8358759880065918,
0
],
[
0.6717519760131836,
0.8358759880065918,
... | {
"a": 6.431816101074219,
"b": 6.431816101074219,
"c": 5.063455104827881,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Zr | hard_negative | false | null | 0 | 0.084462 | 0.084462 | true | [
"metallic"
] | null |
mp-1016285 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
12,
12,
12,
29
] | 8 | 2 | [
[
0.16592366993427277,
0.33184733986854553,
0
],
[
0.16592366993427277,
0.8340763449668884,
0
],
[
0.6681526899337769,
0.8340763449668884,
0
],
[
0.9896346926689148,
0.4948173463344574,
0.5
],
[
0.505182683467865,
0.4948173463344574,
0.5
... | {
"a": 6.196709632873535,
"b": 6.196709632873535,
"c": 5.0107011795043945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Cu | hard_negative | false | null | 0 | 0.066733 | 0.033928 | true | [
"metallic"
] | null |
mp-1016293 | [
"Mg",
"K"
] | [
19,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0,
0
],
[
0.004191999789327383,
0.5020959973335266,
0
],
[
0.4979040026664734,
0.5020959973335266,
0
],
[
0.4979040026664734,
0.9958080053329468,
0
],
[
0.17408700287342072,
0.34817400574684143,
0.5
],
[
0.17408700287342072,
... | {
"a": 6.763236045837402,
"b": 6.763236045837402,
"c": 5.394522190093994,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | KMg7 | hard_negative | false | null | 0 | 0.174974 | 0.174974 | true | [
"metallic"
] | null |
mp-1016298 | [
"Mg",
"V"
] | [
12,
12,
12,
12,
12,
12,
12,
23
] | 8 | 2 | [
[
0.5011724829673767,
0.0023449999280273914,
0
],
[
0.5011724829673767,
0.4988274872303009,
0
],
[
0.9976549744606018,
0.4988274872303009,
0
],
[
0.3215929865837097,
0.16079649329185486,
0.5
],
[
0.8392034769058228,
0.16079649329185486,
0.5... | {
"a": 6.290770530700684,
"b": 6.290770530700684,
"c": 5.060556888580322,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7V | hard_negative | false | null | 0 | 0.183961 | 0.183961 | true | [
"metallic"
] | null |
mp-1016301 | [
"Mg",
"Ni"
] | [
12,
12,
12,
12,
12,
12,
12,
28
] | 8 | 2 | [
[
0.16690951585769653,
0.33381903171539307,
0
],
[
0.6661809682846069,
0.8330904841423035,
0
],
[
0.16690951585769653,
0.8330904841423035,
0
],
[
0.8253633379936218,
0.1746366322040558,
0.5
],
[
0.3492732644081116,
0.1746366322040558,
0.5
... | {
"a": 6.1131463050842285,
"b": 6.1131463050842285,
"c": 4.877381324768066,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Ni | hard_negative | false | null | 0 | 0.111698 | 0.054311 | true | [
"metallic"
] | null |
mp-1016305 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
50
] | 8 | 2 | [
[
0.4996277391910553,
0.9992554783821106,
0
],
[
0.4996277391910553,
0.5003722310066223,
0
],
[
0.0007445099763572216,
0.5003722310066223,
0
],
[
0.3392522633075714,
0.1696261316537857,
0.5
],
[
0.8303738832473755,
0.1696261316537857,
0.5
... | {
"a": 6.377163410186768,
"b": 6.377163410186768,
"c": 5.083042621612549,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Sn | hard_negative | false | null | 0 | 0.046705 | -0.015957 | true | [
"metallic"
] | null |
mp-1016310 | [
"Mg",
"Co"
] | [
12,
12,
12,
12,
12,
12,
12,
27
] | 8 | 2 | [
[
0.0005310000269673765,
0.5002654790878296,
0.5
],
[
0.499734491109848,
0.5002654790878296,
0.5
],
[
0.499734491109848,
0.999468982219696,
0.5
],
[
0.15631850063800812,
0.31263700127601624,
0
],
[
0.15631850063800812,
0.8436815142631531,
0... | {
"a": 6.161280155181885,
"b": 6.161280155181885,
"c": 4.9047532081604,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Co | hard_negative | false | null | 0 | 0.124337 | 0.124337 | true | [
"metallic"
] | null |
mp-1016316 | [
"Mg",
"La"
] | [
57,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16239766776561737,
0.32479533553123474,
0.5
],
[
0.6752046942710876,
0.8376023173332214,
0.5
],
[
0.16239766776561737,
0.8376023173332214,
0.5
],
[
0.8389346599578857,
0.16106534004211426,
... | {
"a": 6.755882263183594,
"b": 6.755882263183594,
"c": 5.21845006942749,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LaMg7 | hard_negative | false | null | 0 | 0.100748 | 0.045811 | true | [
"metallic"
] | null |
mp-1016317 | [
"Mg",
"Fe"
] | [
12,
12,
12,
12,
12,
12,
12,
26
] | 8 | 2 | [
[
0.5003514885902405,
0.0007029999978840351,
0
],
[
0.5003514885902405,
0.4996485114097595,
0
],
[
0.999297022819519,
0.4996485114097595,
0
],
[
0.3137489855289459,
0.15687449276447296,
0.5
],
[
0.8431255221366882,
0.15687449276447296,
0.5
... | {
"a": 6.130178928375244,
"b": 6.130178928375244,
"c": 4.90889310836792,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Fe | hard_negative | false | null | 0 | 0.173882 | 0.173882 | true | [
"metallic"
] | null |
mp-1016319 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
14
] | 8 | 2 | [
[
0.500314474105835,
0.0006290000164881349,
0
],
[
0.9993709921836853,
0.49968549609184265,
0
],
[
0.500314474105835,
0.49968549609184265,
0
],
[
0.16410300135612488,
0.8358970284461975,
0.5
],
[
0.6717939972877502,
0.8358970284461975,
0.5
... | {
"a": 6.2631354331970215,
"b": 6.2631354331970215,
"c": 4.999349117279053,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Si | hard_negative | false | null | 0 | 0.120796 | 0.080071 | true | [
"metallic"
] | null |
mp-1016323 | [
"Na",
"Mg"
] | [
11,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0,
0
],
[
0.0007110000005923212,
0.5003554821014404,
0
],
[
0.4996444880962372,
0.5003554821014404,
0
],
[
0.4996444880962372,
0.9992889761924744,
0
],
[
0.16737000644207,
0.33474001288414,
0.5
],
[
0.16737000644207,
0.8326... | {
"a": 6.453855037689209,
"b": 6.453855037689209,
"c": 5.299589157104492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NaMg7 | hard_negative | false | null | 0 | 0.074607 | 0.074607 | true | [
"metallic"
] | null |
mp-1016325 | [
"Mg",
"Rb"
] | [
37,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.1628916710615158,
0.3257833421230316,
0.5
],
[
0.6742166876792908,
0.837108314037323,
0.5
],
[
0.1628916710615158,
0.837108314037323,
0.5
],
[
0.8478136658668518,
0.1521863341331482,
0
... | {
"a": 6.925233364105225,
"b": 6.925233364105225,
"c": 5.408641815185547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RbMg7 | hard_negative | false | null | 0 | 0.264117 | 0.264117 | true | [
"metallic"
] | null |
mp-1016326 | [
"Mg",
"Cr"
] | [
12,
12,
12,
12,
12,
12,
12,
24
] | 8 | 2 | [
[
0.4995324909687042,
0.9990649819374084,
0.5
],
[
0.0009350000182166696,
0.5004674792289734,
0.5
],
[
0.4995324909687042,
0.5004674792289734,
0.5
],
[
0.16336199641227722,
0.8366379737854004,
0
],
[
0.6732760071754456,
0.8366379737854004,
... | {
"a": 6.29191255569458,
"b": 6.29191255569458,
"c": 5.0706892013549805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Cr | hard_negative | false | null | 0 | 0.16355 | 0.16355 | true | [
"metallic"
] | null |
mp-1016327 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
12,
83
] | 8 | 2 | [
[
0.5006325840950012,
0.001265109982341528,
0.5
],
[
0.9987348914146423,
0.49936744570732117,
0.5
],
[
0.5006325840950012,
0.49936744570732117,
0.5
],
[
0.16926491260528564,
0.8307350873947144,
0
],
[
0.6614701747894287,
0.8307350873947144,
... | {
"a": 6.360426425933838,
"b": 6.360426425933838,
"c": 5.353482723236084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Bi | hard_negative | false | null | 0 | 0.055832 | -0.000001 | true | [
"metallic"
] | null |
mp-1016331 | [
"Mg",
"Nb"
] | [
12,
12,
12,
12,
12,
12,
12,
41
] | 8 | 2 | [
[
0.4985924959182739,
0.9971849918365479,
0.5
],
[
0.0028150000143796206,
0.5014075040817261,
0.5
],
[
0.4985924959182739,
0.5014075040817261,
0.5
],
[
0.1591240018606186,
0.8408759832382202,
0
],
[
0.6817520260810852,
0.8408759832382202,
0... | {
"a": 6.310142517089844,
"b": 6.310142517089844,
"c": 5.004940986633301,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg7Nb | hard_negative | false | null | 0 | 0.181676 | 0.181676 | true | [
"metallic"
] | null |
mp-1016333 | [
"Mg",
"Ba"
] | [
56,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.011683999560773373,
0.5058419704437256,
0.5
],
[
0.494157999753952,
0.5058419704437256,
0.5
],
[
0.494157999753952,
0.988315999507904,
0.5
],
[
0.18017500638961792,
0.36035001277923584,
0
],
[
0.18017500638961792,... | {
"a": 6.942874431610107,
"b": 6.942874431610107,
"c": 5.304635047912598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaMg7 | hard_negative | false | null | 0 | 0.154478 | 0.12086 | true | [
"metallic"
] | null |
mp-1016346 | [
"Mg",
"Ce"
] | [
58,
12,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.17064766585826874,
0.3412953317165375,
0
],
[
0.17064766585826874,
0.8293523192405701,
0
],
[
0.6587046384811401,
0.8293523192405701,
0
],
[
0.007000666577368975,
0.5035003423690796,
0.5
... | {
"a": 6.75535249710083,
"b": 6.75535249710083,
"c": 5.20717191696167,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeMg7 | hard_negative | false | null | 0 | 0.088497 | 0.047737 | true | [
"metallic"
] | null |
mp-1017987 | [
"N",
"Tc"
] | [
43,
43,
43,
7
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.8033263683319092
],
[
0,
0,
0.1966736614704132
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.797793388366699,
"b": 2.797793388366699,
"c": 7.039340019226074,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Tc3N | hard_negative | false | null | 0 | 0 | -0.223371 | true | [
"metallic"
] | null |
mp-1018027 | [
"N",
"V"
] | [
23,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.733896255493164,
"b": 2.733896255493164,
"c": 2.641350269317627,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | VN | hard_negative | false | null | 0 | 0 | -1.352528 | true | [
"metallic"
] | null |
mp-1018028 | [
"S",
"Ti"
] | [
22,
16
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.2671706676483154,
"b": 3.2671706676483154,
"c": 3.217061996459961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TiS | hard_negative | false | null | 0 | 0 | -1.719363 | true | [
"sulfide",
"metallic"
] | null |
mp-1018050 | [
"C",
"Cr"
] | [
24,
6
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.7069554328918457,
"b": 2.7069554328918457,
"c": 2.6215710639953613,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CrC | hard_negative | false | null | 0 | 0.080304 | -0.001851 | true | [
"metallic"
] | null |
mp-1023478 | [
"Mg",
"Hf"
] | [
72,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16835667192935944,
0.33671334385871887,
0
],
[
0.16650916635990143,
0.33301833271980286,
0.5
],
[
0.16835667192935944,
0.8316433429718018,
0... | {
"a": 6.413187026977539,
"b": 6.413187026977539,
"c": 10.175798416137695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HfMg15 | hard_negative | false | null | 0 | 0.071201 | 0.071201 | true | [
"metallic"
] | null |
mp-1023488 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51
] | 16 | 2 | [
[
0,
0,
0
],
[
0.9991031289100647,
0.49955156445503235,
0.5
],
[
0.0007820299942977726,
0.5003910064697266,
0
],
[
0.50044846534729,
0.49955156445503235,
0.5
],
[
0.49960899353027344,
0.5003910064697266,
0
],
[
0.50044846534729,
... | {
"a": 6.355007171630859,
"b": 6.355007171630859,
"c": 10.28902816772461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Sb | hard_negative | false | null | 0 | 0.056661 | -0.010235 | true | [
"metallic"
] | null |
mp-1023489 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16601544618606567,
0.33203089237213135,
0
],
[
0.16700375080108643,
0.33400750160217285,
0.5
],
[
0.16601544618606567,
0.8339845538139343,
0
],
[
0.16700375080108643,
0.8329962491989136,
... | {
"a": 6.3367180824279785,
"b": 6.3367180824279785,
"c": 10.169357299804688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Cd | hard_negative | false | null | 0 | 0.033852 | 0.021135 | true | [
"metallic"
] | null |
mp-1023490 | [
"Mg",
"Cr"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
24
] | 16 | 2 | [
[
0,
0,
0
],
[
0.0004079999926034361,
0.5002040266990662,
0.5
],
[
0.00020500000391621143,
0.5001025199890137,
0
],
[
0.4997960031032562,
0.5002040266990662,
0.5
],
[
0.4998975098133087,
0.5001025199890137,
0
],
[
0.4997960031032562... | {
"a": 6.350245475769043,
"b": 6.350245475769043,
"c": 10.214710235595703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Cr | hard_negative | false | null | 0 | 0.100549 | 0.100549 | true | [
"metallic"
] | null |
mp-1023492 | [
"Mg",
"W"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
74
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.00007899999764049426,
0.5000395178794861,
0
],
[
0.0019490000559017062,
0.5009744763374329,
0.5
],
[
0.4999605119228363,
0.5000395178794861,
0
],
[
0.49902549386024475,
0.5009744763374329,
0.5
],
[
0.4999605119228... | {
"a": 6.296483993530273,
"b": 6.296483993530273,
"c": 10.062856674194336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15W | hard_negative | false | null | 0 | 0.14661 | 0.14661 | true | [
"metallic"
] | null |
mp-1023493 | [
"Li",
"Mg"
] | [
3,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.00026699999580159783,
0.5001335144042969,
0
],
[
0.000052999999752501026,
0.500026524066925,
0.5
],
[
0.4998664855957031,
0.5001335144042969,
0
],
[
0.49997350573539734,
0.500026524066925,
0.5... | {
"a": 6.329370498657227,
"b": 6.329370498657227,
"c": 10.272957801818848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiMg15 | hard_negative | true | 1 | 0 | 0.012462 | 0.002009 | true | [
"li",
"metallic"
] | null |
mp-1023495 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
83
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16656506061553955,
0.3331301212310791,
0
],
[
0.1667662262916565,
0.333532452583313,
0.5
],
[
0.16656506061553955,
0.8334349393844604,
0
],
[
0.1667662262916565,
0.8332337737083435,
0.5
... | {
"a": 6.391010761260986,
"b": 6.391010761260986,
"c": 10.319209098815918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Bi | hard_negative | false | null | 0 | 0.044783 | 0.016866 | true | [
"metallic"
] | null |
mp-1023496 | [
"Mg",
"Mo"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
42
] | 16 | 2 | [
[
0,
0,
0
],
[
0.9997879862785339,
0.49989399313926697,
0.5
],
[
0.0017689999658614397,
0.500884473323822,
0
],
[
0.5001059770584106,
0.49989399313926697,
0.5
],
[
0.4991154968738556,
0.500884473323822,
0
],
[
0.5001059770584106,
... | {
"a": 6.312756061553955,
"b": 6.312756061553955,
"c": 10.083244323730469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Mo | hard_negative | false | null | 0 | 0.130256 | 0.130256 | true | [
"metallic"
] | null |
mp-1023497 | [
"C",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
6
] | 16 | 2 | [
[
0,
0,
0
],
[
0.9906039834022522,
0.4953019917011261,
0.5
],
[
0.0055610002018511295,
0.5027804970741272,
0
],
[
0.5046979784965515,
0.4953019917011261,
0.5
],
[
0.4972195029258728,
0.5027804970741272,
0
],
[
0.5046979784965515,
... | {
"a": 6.305866718292236,
"b": 6.305866718292236,
"c": 9.928645133972168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15C | hard_negative | false | null | 0 | 0.277255 | 0.277255 | true | [
"metallic"
] | null |
mp-1023498 | [
"Mg",
"K"
] | [
19,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16999416053295135,
0.3399883210659027,
0
],
[
0.1652141660451889,
0.3304283320903778,
0.5
],
[
0.16999416053295135,
0.8300058245658875,
0
... | {
"a": 6.589303493499756,
"b": 6.589303493499756,
"c": 10.487462997436523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | KMg15 | hard_negative | false | null | 0 | 0.10106 | 0.10106 | true | [
"metallic"
] | null |
mp-1023499 | [
"Na",
"Mg"
] | [
11,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.0009699999936856329,
0.5004850029945374,
0.5
],
[
0.9999420046806335,
0.4999710023403168,
0
],
[
0.49951499700546265,
0.5004850029945374,
0.5
],
[
0.5000290274620056,
0.4999710023403168,
0
]... | {
"a": 6.443950653076172,
"b": 6.443950653076172,
"c": 10.392457962036133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NaMg15 | hard_negative | false | null | 0 | 0.052847 | 0.052847 | true | [
"metallic"
] | null |
mp-1023502 | [
"Mg",
"Nb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
41
] | 16 | 2 | [
[
0,
0,
0
],
[
0.0021689999848604202,
0.5010845065116882,
0.5
],
[
0.00038899999344721437,
0.5001944899559021,
0
],
[
0.49891549348831177,
0.5010845065116882,
0.5
],
[
0.4998055100440979,
0.5001944899559021,
0
],
[
0.498915493488311... | {
"a": 6.354010105133057,
"b": 6.354010105133057,
"c": 10.107574462890625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Nb | hard_negative | false | null | 0 | 0.099077 | 0.099077 | true | [
"metallic"
] | null |
mp-1023503 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.49924328923225403,
0.9984865784645081,
0
],
[
0.5005542039871216,
0.0011083900462836027,
0.5
],
[
0.49924328923225403,
0.5007566809654236,
0
],
[
0.5005542039871216,
0.4994457960128784,
0.5
],
[
0.0015134100103750... | {
"a": 6.306899547576904,
"b": 6.306899547576904,
"c": 10.18844223022461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Ga | hard_negative | false | null | 0 | 0.041344 | 0.017896 | true | [
"metallic"
] | null |
mp-1023506 | [
"Mg",
"Al"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13
] | 16 | 2 | [
[
0,
0,
0
],
[
0.9985011219978333,
0.4992505609989166,
0.5
],
[
0.000665919971652329,
0.5003329515457153,
0
],
[
0.5007494688034058,
0.4992505609989166,
0.5
],
[
0.49966704845428467,
0.5003329515457153,
0
],
[
0.5007494688034058,
... | {
"a": 6.313004970550537,
"b": 6.313004970550537,
"c": 10.185332298278809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Al | hard_negative | false | null | 0 | 0.041167 | 0.039758 | true | [
"metallic"
] | null |
mp-1023507 | [
"Mg",
"Mn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
25
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.00023999999393709004,
0.5001199841499329,
0
],
[
0.00023499999952036887,
0.5001174807548523,
0.5
],
[
0.49987998604774475,
0.5001199841499329,
0
],
[
0.4998824894428253,
0.5001174807548523,
0.5
],
[
0.499879986047... | {
"a": 6.337355613708496,
"b": 6.337355613708496,
"c": 10.16098690032959,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Mn | hard_negative | false | null | 0 | 0.082738 | 0.082738 | true | [
"metallic"
] | null |
mp-1023508 | [
"Mg",
"Ca"
] | [
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.1706492006778717,
0.3412984013557434,
0
],
[
0.16498491168022156,
0.3299698233604431,
0.5
],
[
0.1706492006778717,
0.8293508291244507,
0
]... | {
"a": 6.495219707489014,
"b": 6.495219707489014,
"c": 10.336601257324219,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaMg15 | hard_negative | false | null | 0 | 0.045008 | 0.022977 | true | [
"metallic"
] | null |
mp-1023509 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16505517065525055,
0.3301103413105011,
0
],
[
0.16718466579914093,
0.33436933159828186,
0.5
],
[
0.16505517065525055,
0.8349448442459106,
0
],
[
0.16718466579914093,
0.8328153491020203,
0... | {
"a": 6.3176045417785645,
"b": 6.3176045417785645,
"c": 10.234175682067871,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Si | hard_negative | false | null | 0 | 0.07907 | 0.058707 | true | [
"metallic"
] | null |
mp-1023510 | [
"Mg",
"Y"
] | [
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.01019250974059105,
0.5050962567329407,
0.5
],
[
0.9986205697059631,
0.49931028485298157,
0
],
[
0.4949037432670593,
0.5050962567329407,
0.5
],
[
0.5006897449493408,
0.49931028485298157,
0
],... | {
"a": 6.479792594909668,
"b": 6.479792594909668,
"c": 10.278057098388672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YMg15 | hard_negative | false | null | 0 | 0.043646 | 0.029272 | true | [
"metallic"
] | null |
mp-1023511 | [
"Mg",
"Sr"
] | [
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.009471000172197819,
0.50473552942276,
0.5
],
[
0.9983580112457275,
0.49917900562286377,
0
],
[
0.4952645003795624,
0.50473552942276,
0.5
],
[
0.5008209943771362,
0.49917900562286377,
0
],
... | {
"a": 6.609466552734375,
"b": 6.609466552734375,
"c": 10.422882080078125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrMg15 | hard_negative | false | null | 0 | 0.065508 | 0.042034 | true | [
"metallic"
] | null |
mp-1023515 | [
"B",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
5
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.9945939779281616,
0.4972969889640808,
0
],
[
0.0027409999165683985,
0.5013704895973206,
0.5
],
[
0.5027030110359192,
0.4972969889640808,
0
],
[
0.49862951040267944,
0.5013704895973206,
0.5
],
[
0.5027030110359192,... | {
"a": 6.2894182205200195,
"b": 6.2894182205200195,
"c": 10.052207946777344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15B | hard_negative | false | null | 0 | 0.19433 | 0.177839 | true | [
"metallic"
] | null |
mp-1023517 | [
"Mg",
"Rb"
] | [
37,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.007575999945402145,
0.5037879943847656,
0.5
],
[
0.9974700212478638,
0.4987350106239319,
0
],
[
0.4962120056152344,
0.5037879943847656,
0.5
],
[
0.5012649893760681,
0.4987350106239319,
0
],
... | {
"a": 6.628567695617676,
"b": 6.628567695617676,
"c": 10.620304107666016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RbMg15 | hard_negative | false | null | 0 | 0.168907 | 0.168907 | true | [
"metallic"
] | null |
mp-1023560 | [
"Mg",
"La"
] | [
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.0109479995444417,
0.5054739713668823,
0.5
],
[
0.9980990290641785,
0.49904951453208923,
0
],
[
0.4945259988307953,
0.5054739713668823,
0.5
],
[
0.5009505152702332,
0.49904951453208923,
0
],
... | {
"a": 6.594175338745117,
"b": 6.594175338745117,
"c": 10.359722137451172,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LaMg15 | hard_negative | false | null | 0 | 0.072399 | 0.04493 | true | [
"metallic"
] | null |
mp-1023568 | [
"Mg",
"Cs"
] | [
55,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16971567273139954,
0.3394313454627991,
0
],
[
0.1649806648492813,
0.3299613296985626,
0.5
],
[
0.16971567273139954,
0.8302843570709229,
0
... | {
"a": 6.634467124938965,
"b": 6.634467124938965,
"c": 10.776884078979492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CsMg15 | hard_negative | false | null | 0 | 0.176947 | 0.176947 | true | [
"metallic"
] | null |
mp-1023583 | [
"Mg",
"Ba"
] | [
56,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.014829999767243862,
0.5074149966239929,
0.5
],
[
0.9952660202980042,
0.4976330101490021,
0
],
[
0.4925850033760071,
0.5074149966239929,
0.5
],
[
0.5023670196533203,
0.4976330101490021,
0
],
... | {
"a": 6.666018009185791,
"b": 6.666018009185791,
"c": 10.482034683227539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaMg15 | hard_negative | false | null | 0 | 0.119955 | 0.10238 | true | [
"metallic"
] | null |
mp-1023593 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
50
] | 16 | 2 | [
[
0,
0,
0
],
[
0.9989100098609924,
0.4994550049304962,
0.5
],
[
0.00036599001032300293,
0.5001829862594604,
0
],
[
0.5005450248718262,
0.4994550049304962,
0.5
],
[
0.49981701374053955,
0.5001829862594604,
0
],
[
0.5005450248718262,
... | {
"a": 6.338626861572266,
"b": 6.338626861572266,
"c": 10.3275146484375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Sn | hard_negative | false | null | 0 | 0.04026 | 0.008929 | true | [
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.