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-1018142 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.792428016662598,
"b": 4.792428016662598,
"c": 4.792428016662598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | NbN | hard_negative | false | null | 0 | 0.420237 | -0.826554 | true | [
"metallic"
] | null |
mp-1018155 | [
"Mn",
"Sn"
] | [
25,
25,
25,
25,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.138599872589111,
"b": 6.138599872589111,
"c": 6.138599872589111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MnSn | hard_negative | false | null | 0 | 0.816616 | 0.816616 | true | [
"metallic"
] | null |
mp-1018157 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7
] | 8 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.399716377258301,
"b": 4.399716377258301,
"c": 4.399716377258301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CrN | hard_negative | false | null | 0 | 0.070321 | -0.678866 | true | [
"metallic"
] | null |
mp-1018164 | [
"C",
"Pt"
] | [
78,
78,
78,
78,
6,
6,
6,
6
] | 8 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.729536056518555,
"b": 4.729536056518555,
"c": 4.729536056518555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | PtC | hard_negative | false | null | 0 | 0.911226 | 0.911226 | true | [
"metallic"
] | null |
mp-1025010 | [
"Be",
"Fe"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
26,
26,
26,
26
] | 24 | 2 | [
[
0.8757557272911072,
0.8757557272911072,
0.8757557272911072
],
[
0.6242442727088928,
0.6242442727088928,
0.8757557272911072
],
[
0.6242442727088928,
0.8757557272911072,
0.6242442727088928
],
[
0.8757557272911072,
0.6242442727088928,
0.6242442727088928
]... | {
"a": 5.838610649108887,
"b": 5.838610649108887,
"c": 5.838610649108887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Be5Fe | hard_negative | false | null | 0 | 0.049249 | -0.090076 | true | [
"metallic"
] | null |
mp-1038783 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
30,
30,
30,
30
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] | {
"a": 6.7637481689453125,
"b": 6.7637481689453125,
"c": 6.7637481689453125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CaZn | hard_negative | false | null | 0 | 0.626166 | 0.378672 | true | [
"metallic"
] | null |
mp-1038818 | [
"Mg",
"Al"
] | [
12,
12,
12,
12,
13,
13,
13,
13
] | 8 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.431819915771484,
"b": 6.431819915771484,
"c": 6.431819915771484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MgAl | hard_negative | false | null | 0 | 0.913326 | 0.903122 | true | [
"metallic"
] | null |
mp-1039025 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48,
48,
48
] | 8 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.647140026092529,
"b": 6.647140026092529,
"c": 6.647140026092529,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MgCd | hard_negative | false | null | 0 | 0.589997 | 0.495365 | true | [
"metallic"
] | null |
mp-1039365 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 7.311831951141357,
"b": 7.311831951141357,
"c": 7.311831951141357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CeMg | general_inorganic | false | null | 0.1128 | 1.385393 | 1.349001 | false | null | null |
mp-1059612 | [
"Li",
"N"
] | [
3,
3,
3,
3,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] | {
"a": 4.676244735717773,
"b": 4.676244735717773,
"c": 4.676244735717773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | LiN | hard_negative | true | 4 | 0 | 1.335792 | 0.99163 | true | [
"li",
"metallic"
] | null |
mp-1062072 | [
"Mn",
"Y"
] | [
39,
39,
39,
39,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
... | {
"a": 6.460338115692139,
"b": 6.460338115692139,
"c": 6.460338115692139,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | YMn2 | hard_negative | false | null | 0 | 0.752599 | 0.752599 | true | [
"metallic"
] | null |
mp-10634 | [
"F",
"Cu"
] | [
29,
29,
29,
29,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] | {
"a": 4.846628189086914,
"b": 4.846628189086914,
"c": 4.846628189086914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CuF | hard_negative | false | null | 0 | 0.341357 | -1.019916 | true | [
"halide",
"metallic"
] | null |
mp-10695 | [
"S",
"Zn"
] | [
30,
30,
30,
30,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] | {
"a": 5.387365818023682,
"b": 5.387365818023682,
"c": 5.387365818023682,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ZnS | general_inorganic | false | null | 2.0192 | 0.000146 | -0.962552 | false | [
"sulfide"
] | null |
mp-1070625 | [
"O",
"S"
] | [
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.38695600628852844,
0.38695600628852844,
0.886955976486206
],
[
0.38695600628852844,
0.11304400116205215,
0.613044023513794
],
[
0.11304400116205215,... | {
"a": 7.574044227600098,
"b": 7.574044227600098,
"c": 7.574044227600098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SO4 | hard_negative | false | null | 0 | 0.162054 | -1.102601 | true | [
"oxide",
"sulfide",
"metallic"
] | null |
mp-1071690 | [
"Be",
"Co"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
27,
27,
27,
27
] | 24 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.3744271993637085,
0.8744271993637085,
0.1255728006362915
],
[
0.3744271993637085,
0.1255728006362915,
0.8744271993637085
],
[
0.1255728006362915,
0.8744271993637085,
0.3744271993637085
],
[
0.1255728006362915,
0.125572... | {
"a": 5.767850875854492,
"b": 5.767850875854492,
"c": 5.767850875854492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Be5Co | hard_negative | false | null | 0 | 0.002453 | -0.187673 | true | [
"metallic"
] | null |
mp-1072399 | [
"Be",
"Pt"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
78,
78,
78,
78
] | 24 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.37573736906051636,
0.8757373690605164,
0.12426262348890305
],
[
0.37573736906051636,
0.12426262348890305,
0.8757373690605164
],
[
0.12426262348890305,
0.8757373690605164,
0.37573736906051636
],
[
0.12426262348890305,
0... | {
"a": 5.96260404586792,
"b": 5.96260404586792,
"c": 5.96260404586792,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Be5Pt | hard_negative | false | null | 0.0953 | 0 | -0.461597 | false | null | null |
mp-1072444 | [
"Pt",
"U"
] | [
92,
92,
92,
92,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.12457990646362305,
0.37542009353637695,
0.12457990646362305
],
[
0.37542009353637695,
0.12457990646362305,
0.124579906... | {
"a": 7.462540149688721,
"b": 7.462540149688721,
"c": 7.462540149688721,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | UPt5 | hard_negative | false | null | 0 | 0 | -0.618778 | true | [
"metallic"
] | null |
mp-1077075 | [
"Ce",
"Ir"
] | [
58,
58,
58,
58,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.8759660124778748,
0.37596601247787476,
0.8759660124778748
],
[
0.37596601247787476,
0.12403400242328644,
0.12403400242... | {
"a": 7.446782112121582,
"b": 7.446782112121582,
"c": 7.446782112121582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CeIr5 | hard_negative | false | null | 0 | 0.325765 | -0.096467 | true | [
"metallic"
] | null |
mp-1077262 | [
"Cu",
"Tb"
] | [
65,
65,
65,
65,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.37622779607772827,
0.8762277960777283,
0.12377221137285233
],
[
0.37622779607772827,
0.12377221137285233,
0.8762277960... | {
"a": 6.965982913970947,
"b": 6.965982913970947,
"c": 6.965982913970947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TbCu5 | hard_negative | false | null | 0 | 0.023864 | -0.178496 | true | [
"metallic"
] | null |
mp-1077534 | [
"Pt",
"Pa"
] | [
91,
91,
91,
91,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.37549135088920593,
0.8754913210868835,
0.12450866401195526
],
[
0.37549135088920593,
0.12450866401195526,
0.8754913210... | {
"a": 7.474220275878906,
"b": 7.474220275878906,
"c": 7.474220275878906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | PaPt5 | hard_negative | false | null | 0 | 0 | -0.830401 | true | [
"metallic"
] | null |
mp-1080388 | [
"Pt",
"Pu"
] | [
94,
94,
94,
94,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.3752942681312561,
0.8752942681312561,
0.1247057244181633
],
[
0.3752942681312561,
0.1247057244181633,
0.87529426813125... | {
"a": 7.492489337921143,
"b": 7.492489337921143,
"c": 7.492489337921143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | PuPt5 | hard_negative | false | null | 0 | 0.099095 | -0.341867 | true | [
"metallic"
] | null |
mp-1094183 | [
"Mg",
"Hf"
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72,
72,
72,
72,
12,
12,
12,
12
] | 8 | 2 | [
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0
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[
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[
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[
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"gamma": 90
} | 216 | HfMg | hard_negative | false | null | 0 | 2.183545 | 2.183545 | true | [
"metallic"
] | null |
mp-1094336 | [
"Mg",
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38,
38,
38,
38,
12,
12,
12,
12
] | 8 | 2 | [
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] | {
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"alpha": 90,
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} | 216 | SrMg | hard_negative | false | null | 0 | 0.763953 | 0.696332 | true | [
"metallic"
] | null |
mp-1094391 | [
"Mg",
"Y"
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39,
39,
39,
39,
12,
12,
12,
12
] | 8 | 2 | [
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] | {
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"alpha": 90,
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} | 216 | YMg | hard_negative | false | null | 0 | 1.332473 | 1.258096 | true | [
"metallic"
] | null |
mp-1094654 | [
"Mg",
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12,
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31,
31,
31
] | 8 | 2 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 216 | MgGa | hard_negative | false | null | 0 | 0.685044 | 0.551821 | true | [
"metallic"
] | null |
mp-1103394 | [
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5,
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5,
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} | 216 | LiB11 | hard_negative | true | 4 | 0 | 0.874824 | 0.779648 | true | [
"li",
"metallic"
] | null |
mp-1123 | [
"S",
"Hg"
] | [
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80,
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80,
16,
16,
16,
16
] | 8 | 2 | [
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[
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] | {
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} | 216 | HgS | hard_negative | false | null | 0 | 0 | -0.37554 | true | [
"sulfide",
"metallic"
] | null |
mp-1156 | [
"Ga",
"Sb"
] | [
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31,
31,
31,
51,
51,
51,
51
] | 8 | 2 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 216 | GaSb | hard_negative | false | null | 0 | 0 | -0.229272 | true | [
"metallic"
] | null |
mp-1190 | [
"Zn",
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30,
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34,
34,
34
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"alpha": 90,
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"gamma": 90
} | 216 | ZnSe | general_inorganic | false | null | 1.1663 | 0 | -0.951561 | false | null | null |
mp-1190964 | [
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} | 216 | TePd4 | hard_negative | false | null | 0 | 0.225477 | 0.000908 | true | [
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] | null |
mp-1193776 | [
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0.374734... | {
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"alpha": 90,
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} | 216 | Te5Pd21 | hard_negative | false | null | 0 | 0.224517 | 0.007184 | true | [
"metallic"
] | null |
mp-1200338 | [
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... | 188 | 2 | [
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[
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"alpha": 90,
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} | 216 | Y15Ni32 | hard_negative | false | null | 0 | 0 | -0.408386 | true | [
"metallic"
] | null |
mp-1215375 | [
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"alpha": 90,
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} | 216 | Zr5S8 | hard_negative | false | null | 0 | 0.092711 | -1.762313 | true | [
"sulfide",
"metallic"
] | null |
mp-1219182 | [
"Si",
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14,
14,
14,
32,
32,
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32
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] | {
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"alpha": 90,
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} | 216 | SiGe | general_inorganic | false | null | 0.606 | 0.016203 | 0.016203 | false | null | null |
mp-1219856 | [
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] | 52 | 2 | [
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"alpha": 90,
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} | 216 | Pr5S8 | hard_negative | false | null | 0 | 0.232661 | -2.052175 | true | [
"sulfide",
"metallic"
] | null |
mp-1220 | [
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[
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"alpha": 90,
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} | 216 | Be5Au | hard_negative | false | null | 0 | 0 | -0.085352 | true | [
"metallic"
] | null |
mp-1220218 | [
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] | 52 | 2 | [
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[
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} | 216 | Nd5S8 | hard_negative | false | null | 0 | 0.223741 | -2.071201 | true | [
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mp-1220929 | [
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} | 216 | NaSi34 | hard_negative | false | null | 0 | 0.116983 | 0.11302 | true | [
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mp-1223103 | [
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} | 216 | La5S8 | hard_negative | false | null | 0 | 0.243386 | -2.180534 | true | [
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mp-1224137 | [
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[
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... | {
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"alpha": 90,
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} | 216 | In5S8 | hard_negative | false | null | 0 | 0.094112 | -0.620842 | true | [
"sulfide",
"metallic"
] | null |
mp-1224310 | [
"Ge",
"Sb"
] | [
32,
32,
32,
32,
51,
51,
51,
51
] | 8 | 2 | [
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] | {
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} | 216 | GeSb | hard_negative | false | null | 0 | 0.173204 | 0.173204 | true | [
"metallic"
] | null |
mp-1224769 | [
"Ga",
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] | [
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31,
31,
31,
32,
32,
32,
32
] | 8 | 2 | [
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"alpha": 90,
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} | 216 | GaGe | hard_negative | false | null | 0 | 0.162655 | 0.162655 | true | [
"metallic"
] | null |
mp-1225007 | [
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} | 216 | Fe5O8 | hard_negative | false | null | 0 | 0.181768 | -1.459666 | true | [
"oxide",
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] | null |
mp-1226916 | [
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"alpha": 90,
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} | 216 | Ce5S8 | hard_negative | false | null | 0 | 0.115014 | -2.211355 | true | [
"sulfide",
"metallic"
] | null |
mp-1228138 | [
"O",
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} | 216 | Al5O8 | hard_negative | false | null | 0 | 0.141346 | -3.153414 | true | [
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] | null |
mp-1228158 | [
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16,
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16
] | 52 | 2 | [
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} | 216 | Al5S8 | hard_negative | false | null | 0 | 0.080021 | -1.10936 | true | [
"sulfide",
"metallic"
] | null |
mp-1228165 | [
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} | 216 | Al5Se8 | hard_negative | false | null | 0 | 0.043122 | -0.9269 | true | [
"metallic"
] | null |
mp-1229052 | [
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... | 180 | 2 | [
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"alpha": 90,
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} | 216 | Al41V4 | hard_negative | false | null | 0 | 0.027363 | -0.094911 | true | [
"metallic"
] | null |
mp-1229288 | [
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... | 188 | 2 | [
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"alpha": 90,
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} | 216 | Ce15Ni32 | hard_negative | false | null | 0 | 0.002415 | -0.37606 | true | [
"metallic"
] | null |
mp-1232373 | [
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12,
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32,
32,
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0.3... | {
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"alpha": 90,
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} | 216 | Mg5Ge | hard_negative | false | null | 0 | 0.264051 | 0.092102 | true | [
"metallic"
] | null |
mp-1238899 | [
"O",
"Mn"
] | [
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25,
25,
25,
8,
8,
8,
8
] | 8 | 2 | [
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} | 216 | MnO | hard_negative | false | null | 0.0053 | 0.133139 | -1.899431 | false | [
"oxide"
] | null |
mp-13031 | [
"Mg",
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] | [
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12,
12,
12,
34,
34,
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34
] | 8 | 2 | [
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"alpha": 90,
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} | 216 | MgSe | general_inorganic | false | null | 2.5476 | 0.00594 | -1.468357 | false | null | null |
mp-13032 | [
"Mg",
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] | [
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12,
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12,
16,
16,
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16
] | 8 | 2 | [
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] | {
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"alpha": 90,
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} | 216 | MgS | general_inorganic | false | null | 3.3692 | 0.034344 | -1.62764 | false | [
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] | null |
mp-13033 | [
"Mg",
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] | [
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12,
12,
12,
52,
52,
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52
] | 8 | 2 | [
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] | {
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"alpha": 90,
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} | 216 | MgTe | general_inorganic | false | null | 2.3186 | 0 | -1.07157 | false | null | null |
mp-13034 | [
"N",
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42,
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42,
7,
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] | 8 | 2 | [
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"alpha": 90,
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} | 216 | MoN | hard_negative | false | null | 0 | 0.324693 | -0.221527 | true | [
"metallic"
] | null |
mp-13116 | [
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28,
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7,
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7
] | 8 | 2 | [
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"alpha": 90,
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} | 216 | NiN | hard_negative | false | null | 0 | 0.292849 | 0.292849 | true | [
"metallic"
] | null |
mp-13117 | [
"N",
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] | [
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29,
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29,
7,
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7
] | 8 | 2 | [
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] | {
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"alpha": 90,
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} | 216 | CuN | hard_negative | false | null | 0 | 0.795979 | 0.795979 | true | [
"metallic"
] | null |
mp-13174 | [
"N",
"Pt"
] | [
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78,
78,
78,
7,
7,
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7
] | 8 | 2 | [
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] | {
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"alpha": 90,
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} | 216 | PtN | hard_negative | false | null | 0 | 0.956755 | 0.956755 | true | [
"metallic"
] | null |
mp-1405065 | [
"S",
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16,
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] | 48 | 2 | [
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[
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0.3588477373123169,
0.8588477373123169
]... | {
"a": 9.599200248718262,
"b": 9.599200248718262,
"c": 9.599200248718262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MoS2 | hard_negative | false | null | 0 | 0.267543 | -0.6986 | true | [
"sulfide",
"metallic"
] | null |
mp-1407787 | [
"Cr",
"Se"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
0.626875102519989,
0.12687508761882782,
0.873124897480011
],
[
0.626875102519989,
0.3731249272823334,
0.626875102519989
],
[
0.873124897480011,
0.3731249272823334,
0.873124897480011
],
[
0.873124897480011,
0.12687508761882782,
0.626875102519989
],
[
... | {
"a": 10.102072715759277,
"b": 10.102072715759277,
"c": 10.102072715759277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CrSe2 | hard_negative | false | null | 0 | 0.024611 | -0.743947 | true | [
"metallic"
] | null |
mp-1479 | [
"B",
"P"
] | [
5,
5,
5,
5,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] | {
"a": 4.532144546508789,
"b": 4.532144546508789,
"c": 4.532144546508789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | BP | general_inorganic | false | null | 1.2435 | 0 | -0.483304 | false | null | null |
mp-1541 | [
"Be",
"Se"
] | [
4,
4,
4,
4,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] | {
"a": 5.167937278747559,
"b": 5.167937278747559,
"c": 5.167937278747559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | BeSe | general_inorganic | false | null | 2.6637 | 0 | -1.029388 | false | null | null |
mp-1550 | [
"Al",
"P"
] | [
13,
13,
13,
13,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] | {
"a": 5.472967624664307,
"b": 5.472967624664307,
"c": 5.472967624664307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AlP | general_inorganic | false | null | 1.6294 | 0 | -0.737249 | false | null | null |
mp-16364 | [
"Sn",
"Te"
] | [
50,
50,
50,
50,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 7.222291946411133,
"b": 7.222291946411133,
"c": 7.222291946411133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SnTe | hard_negative | false | null | 0.0774 | 0.252498 | -0.012551 | false | null | null |
mp-16365 | [
"Sn",
"Sb"
] | [
50,
50,
50,
50,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.91845178604126,
"b": 6.91845178604126,
"c": 6.91845178604126,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SnSb | hard_negative | false | null | 0 | 0.157168 | 0.157168 | true | [
"metallic"
] | null |
mp-1639 | [
"B",
"N"
] | [
5,
5,
5,
5,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 3.626002073287964,
"b": 3.626002073287964,
"c": 3.626002073287964,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | BN | general_inorganic | false | null | 4.4506 | 0.077354 | -1.335625 | false | null | null |
mp-1700 | [
"N",
"Al"
] | [
13,
13,
13,
13,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.367987155914307,
"b": 4.367987155914307,
"c": 4.367987155914307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AlN | general_inorganic | false | null | 3.3056 | 0.020749 | -1.658923 | false | null | null |
mp-1783 | [
"S",
"Mn"
] | [
25,
25,
25,
25,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] | {
"a": 4.946927070617676,
"b": 4.946927070617676,
"c": 4.946927070617676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MnS | hard_negative | false | null | 0 | 0.011914 | -1.128444 | true | [
"sulfide",
"metallic"
] | null |
mp-20012 | [
"In",
"Sb"
] | [
49,
49,
49,
49,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] | {
"a": 6.633221626281738,
"b": 6.633221626281738,
"c": 6.633221626281738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | InSb | hard_negative | false | null | 0 | 0 | -0.238022 | true | [
"metallic"
] | null |
mp-20305 | [
"As",
"In"
] | [
49,
49,
49,
49,
33,
33,
33,
33
] | 8 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.107123374938965,
"b": 6.107123374938965,
"c": 6.107123374938965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | InAs | hard_negative | false | null | 0 | 0 | -0.38851 | true | [
"metallic"
] | null |
mp-20351 | [
"P",
"In"
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | {
"a": 5.903952598571777,
"b": 5.903952598571777,
"c": 5.903952598571777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | InP | general_inorganic | false | null | 0.4546 | 0 | -0.358274 | false | null | null |
mp-20411 | [
"N",
"In"
] | [
49,
49,
49,
49,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | {
"a": 5.005391597747803,
"b": 5.005391597747803,
"c": 5.005391597747803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | InN | hard_negative | false | null | 0 | 0.013316 | -0.104384 | true | [
"metallic"
] | null |
mp-2172 | [
"Al",
"As"
] | [
13,
13,
13,
13,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] | {
"a": 5.675801753997803,
"b": 5.675801753997803,
"c": 5.675801753997803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AlAs | general_inorganic | false | null | 1.5037 | 0 | -0.627043 | false | null | null |
mp-2176 | [
"Zn",
"Te"
] | [
30,
30,
30,
30,
52,
52,
52,
52
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | {
"a": 6.111228942871094,
"b": 6.111228942871094,
"c": 6.111228942871094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ZnTe | general_inorganic | false | null | 1.0733 | 0 | -0.684163 | false | null | null |
mp-22297 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0... | {
"a": 5.784530162811279,
"b": 5.784530162811279,
"c": 5.784530162811279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Cu2Se | hard_negative | false | null | 0 | 0.149383 | -0.008858 | true | [
"metallic"
] | null |
mp-22408 | [
"O",
"Co"
] | [
27,
27,
27,
27,
8,
8,
8,
8
] | 8 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.503111839294434,
"b": 4.503111839294434,
"c": 4.503111839294434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CoO | general_inorganic | false | null | 0.588 | 0 | -1.271831 | false | [
"oxide"
] | null |
mp-22895 | [
"Cu",
"I"
] | [
29,
29,
29,
29,
53,
53,
53,
53
] | 8 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.0167741775512695,
"b": 6.0167741775512695,
"c": 6.0167741775512695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CuI | general_inorganic | false | null | 1.1763 | 0.007082 | -0.336336 | false | [
"halide"
] | null |
mp-22913 | [
"Cu",
"Br"
] | [
29,
29,
29,
29,
35,
35,
35,
35
] | 8 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.657149314880371,
"b": 5.657149314880371,
"c": 5.657149314880371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CuBr | general_inorganic | false | null | 0.4871 | 0 | -0.517612 | false | [
"halide"
] | null |
mp-22914 | [
"Cl",
"Cu"
] | [
29,
29,
29,
29,
17,
17,
17,
17
] | 8 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.356285572052002,
"b": 5.356285572052002,
"c": 5.356285572052002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CuCl | general_inorganic | false | null | 0.5646 | 0.018326 | -0.484193 | false | [
"halide"
] | null |
mp-22925 | [
"Ag",
"I"
] | [
47,
47,
47,
47,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] | {
"a": 6.5641913414001465,
"b": 6.5641913414001465,
"c": 6.5641913414001465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AgI | general_inorganic | false | null | 1.3674 | 0.002407 | -0.465353 | false | [
"halide"
] | null |
mp-2293 | [
"Mn",
"Se"
] | [
25,
25,
25,
25,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] | {
"a": 5.921079158782959,
"b": 5.921079158782959,
"c": 5.921079158782959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MnSe | hard_negative | false | null | 0.0484 | 0.003541 | -0.946361 | false | null | null |
mp-2439 | [
"Ni",
"Zr"
] | [
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.6234699487686157,
0.12346995621919632,
0.12346995621919632
],
[
0.6234699487686157,
0.8765300512313843,
0.876530051231... | {
"a": 6.647636413574219,
"b": 6.647636413574219,
"c": 6.647636413574219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ZrNi5 | hard_negative | false | null | 0 | 0.000513 | -0.319967 | true | [
"metallic"
] | null |
mp-2469 | [
"S",
"Cd"
] | [
48,
48,
48,
48,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] | {
"a": 5.88590669631958,
"b": 5.88590669631958,
"c": 5.88590669631958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CdS | general_inorganic | false | null | 1.0492 | 0.002713 | -0.773895 | false | [
"sulfide"
] | null |
mp-2490 | [
"P",
"Ga"
] | [
31,
31,
31,
31,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] | {
"a": 5.451624870300293,
"b": 5.451624870300293,
"c": 5.451624870300293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | GaP | general_inorganic | false | null | 1.6039 | 0 | -0.508916 | false | null | null |
mp-252 | [
"Be",
"Te"
] | [
4,
4,
4,
4,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.662917613983154,
"b": 5.662917613983154,
"c": 5.662917613983154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | BeTe | general_inorganic | false | null | 2.0173 | 0 | -0.570362 | false | null | null |
mp-2534 | [
"Ga",
"As"
] | [
31,
31,
31,
31,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] | {
"a": 5.750182151794434,
"b": 5.750182151794434,
"c": 5.750182151794434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | GaAs | general_inorganic | false | null | 0.1861 | 0 | -0.446277 | false | null | null |
mp-2691 | [
"Se",
"Cd"
] | [
48,
48,
48,
48,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
]
] | {
"a": 6.140542507171631,
"b": 6.140542507171631,
"c": 6.140542507171631,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CdSe | general_inorganic | false | null | 0.5096 | 0.000554 | -0.837053 | false | null | null |
mp-2730 | [
"Te",
"Hg"
] | [
80,
80,
80,
80,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] | {
"a": 6.579968452453613,
"b": 6.579968452453613,
"c": 6.579968452453613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HgTe | hard_negative | false | null | 0 | 0 | -0.190137 | true | [
"metallic"
] | null |
mp-2838 | [
"Ni",
"U"
] | [
92,
92,
92,
92,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.6241068840026855,
0.8758931159973145,
0.12410686165094376
],
[
0.6241068840026855,
0.12410686165094376,
0.875893115997... | {
"a": 6.689755439758301,
"b": 6.689755439758301,
"c": 6.689755439758301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | UNi5 | hard_negative | false | null | 0 | 0 | -0.263269 | true | [
"metallic"
] | null |
mp-28963 | [
"S",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | 36 | 2 | [
[
0.12577666342258453,
0.12577666342258453,
0.8742233514785767
],
[
0.6455536484718323,
0.14555366337299347,
0.8544463515281677
],
[
0.8544463515281677,
0.35444632172584534,
0.8544463515281677
],
[
0.3742233216762543,
0.12577666342258453,
0.625776648521423... | {
"a": 9.127127647399902,
"b": 9.127127647399902,
"c": 9.127127647399902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Ag8S | hard_negative | false | null | 0 | 0.268663 | 0.229205 | true | [
"sulfide",
"metallic"
] | null |
mp-30578 | [
"Cu",
"Dy"
] | [
66,
66,
66,
66,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.6238968372344971,
0.12389680743217468,
0.12389680743217468
],
[
0.6238968372344971,
0.8761031627655029,
0.876103162765... | {
"a": 6.951239109039307,
"b": 6.951239109039307,
"c": 6.951239109039307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | DyCu5 | hard_negative | false | null | 0 | 0.019209 | -0.184479 | true | [
"metallic"
] | null |
mp-30579 | [
"Cu",
"Er"
] | [
68,
68,
68,
68,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.1240263357758522,
0.3759736716747284,
0.1240263357758522
],
[
0.1240263357758522,
0.624026358127594,
0.875973641872406... | {
"a": 6.925072193145752,
"b": 6.925072193145752,
"c": 6.925072193145752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ErCu5 | hard_negative | false | null | 0 | 0.000885 | -0.192549 | true | [
"metallic"
] | null |
mp-30600 | [
"Cu",
"Tm"
] | [
69,
69,
69,
69,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.12407945841550827,
0.12407945841550827,
0.6240794658660889
],
[
0.12407945841550827,
0.8759205341339111,
0.37592053413... | {
"a": 6.91350793838501,
"b": 6.91350793838501,
"c": 6.91350793838501,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TmCu5 | hard_negative | false | null | 0 | 0 | -0.19794 | true | [
"metallic"
] | null |
mp-30603 | [
"Cu",
"Zr"
] | [
40,
40,
40,
40,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.12411083281040192,
0.3758891820907593,
0.12411083281040192
],
[
0.12411083281040192,
0.6241108179092407,
0.87588918209... | {
"a": 6.823093414306641,
"b": 6.823093414306641,
"c": 6.823093414306641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ZrCu5 | hard_negative | false | null | 0 | 0.009781 | -0.116453 | true | [
"metallic"
] | null |
mp-32857 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
34,
... | 84 | 2 | [
[
0.2531749904155731,
0,
0
],
[
0.5,
0.24682499468326569,
0
],
[
0.5,
0,
0.7531750202178955
],
[
0.5,
0,
0.24682499468326569
],
[
0,
0.2531749904155731,
0
],
[
0.7468249797821045,
0,
0
],
[
0.004207000136375427,
... | {
"a": 11.450098037719727,
"b": 11.450098037719727,
"c": 11.450098037719727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Cu13Se8 | hard_negative | false | null | 0 | 0.076481 | -0.104366 | true | [
"metallic"
] | null |
mp-33088 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.026663780212402,
"b": 5.026663780212402,
"c": 5.026663780212402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ZrO | hard_negative | false | null | 0 | 0.424779 | -2.481855 | true | [
"oxide",
"metallic"
] | null |
mp-379 | [
"Se",
"Ag"
] | [
47,
47,
47,
47,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] | {
"a": 5.977211952209473,
"b": 5.977211952209473,
"c": 5.977211952209473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AgSe | hard_negative | false | null | 0 | 0.020152 | -0.09098 | true | [
"metallic"
] | null |
mp-422 | [
"Be",
"S"
] | [
4,
4,
4,
4,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.870303153991699,
"b": 4.870303153991699,
"c": 4.870303153991699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | BeS | general_inorganic | false | null | 3.1453 | 0 | -1.307732 | false | [
"sulfide"
] | null |
mp-448 | [
"N",
"Co"
] | [
27,
27,
27,
27,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] | {
"a": 4.220126628875732,
"b": 4.220126628875732,
"c": 4.220126628875732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CoN | hard_negative | false | null | 0 | 0.102861 | 0.102861 | true | [
"metallic"
] | null |
mp-510148 | [
"Cu",
"U"
] | [
92,
92,
92,
92,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.12360800057649612,
0.3763920068740845,
0.12360800057649612
],
[
0.6236079931259155,
0.12360800057649612,
0.87639200687... | {
"a": 7.040112018585205,
"b": 7.040112018585205,
"c": 7.040112018585205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | UCu5 | hard_negative | false | null | 0 | 0.102276 | 0.102276 | true | [
"metallic"
] | null |
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