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-16719 | [
"Al",
"Tc"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
43,
43
] | 26 | 2 | [
[
0.6869956254959106,
0.8080968856811523,
0.5
],
[
0.8080968856811523,
0.5,
0.31300437450408936
],
[
0.5,
0.6869956254959106,
0.19190311431884766
],
[
0.19190311431884766,
0.5,
0.31300437450408936
],
[
0,
0.8130043745040894,
0.3080968856811... | {
"a": 7.468927383422852,
"b": 7.468927383422852,
"c": 7.468927383422852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Al12Tc | hard_negative | false | null | 0 | 0 | -0.18013 | true | [
"metallic"
] | null |
mp-16791 | [
"C",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 132 | 2 | [
[
0.5,
0.2795160114765167,
0
],
[
0.2795160114765167,
0,
0.5
],
[
0.5,
0,
0.22048400342464447
],
[
0.22048400342464447,
0.5,
0
],
[
0,
0.5,
0.2795160114765167
],
[
0,
0.22048400342464447,
0.5
],
[
0,
0.7795159816... | {
"a": 11.540499687194824,
"b": 11.540499687194824,
"c": 11.540499687194824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | KC10 | general_inorganic | false | null | 0.6507 | 0.247484 | 0.209659 | false | null | null |
mp-16975 | [
"C",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 132 | 2 | [
[
0.5,
0.27852699160575867,
0
],
[
0.27852699160575867,
0,
0.5
],
[
0.5,
0,
0.22147299349308014
],
[
0.22147299349308014,
0.5,
0
],
[
0,
0.5,
0.27852699160575867
],
[
0,
0.22147299349308014,
0.5
],
[
0,
0.7785270... | {
"a": 11.742405891418457,
"b": 11.742405891418457,
"c": 11.742405891418457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | RbC10 | general_inorganic | false | null | 0.6839 | 0.24445 | 0.218036 | false | null | null |
mp-1721 | [
"C",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 132 | 2 | [
[
0,
0.5,
0.27730700373649597
],
[
0,
0.22269299626350403,
0.5
],
[
0.22269299626350403,
0.5,
0
],
[
0.5,
0.27730700373649597,
0
],
[
0.27730700373649597,
0,
0.5
],
[
0.5,
0,
0.22269299626350403
],
[
0.5,
0,
... | {
"a": 12.017627716064453,
"b": 12.017627716064453,
"c": 12.017627716064453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | CsC10 | general_inorganic | false | null | 0.771 | 0.241047 | 0.20778 | false | null | null |
mp-17420 | [
"C",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 132 | 2 | [
[
0,
0.5,
0.2469779998064041
],
[
0.2530219852924347,
0.5,
0
],
[
0.5,
0.2469779998064041,
0
],
[
0.2469779998064041,
0,
0.5
],
[
0,
0.2530219852924347,
0.5
],
[
0.5,
0,
0.2530219852924347
],
[
0.5,
0,
0.7469... | {
"a": 10.82804012298584,
"b": 10.82804012298584,
"c": 10.82804012298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | SmC10 | hard_negative | false | null | 0 | 0.344127 | 0.255203 | true | [
"metallic"
] | null |
mp-17674 | [
"C",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 132 | 2 | [
[
0.27244699001312256,
0.5,
0
],
[
0.5,
0.22755299508571625,
0
],
[
0,
0.5,
0.22755299508571625
],
[
0.5,
0,
0.27244699001312256
],
[
0,
0.27244699001312256,
0.5
],
[
0.22755299508571625,
0,
0.5
],
[
0.77244699001312... | {
"a": 11.06362247467041,
"b": 11.06362247467041,
"c": 11.06362247467041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | SrC10 | hard_negative | false | null | 0 | 0.235241 | 0.186544 | true | [
"metallic"
] | null |
mp-18027 | [
"C",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 132 | 2 | [
[
0.5,
0.27754899859428406,
0
],
[
0.27754899859428406,
0,
0.5
],
[
0.5,
0,
0.22245100140571594
],
[
0.22245100140571594,
0.5,
0
],
[
0,
0.5,
0.27754899859428406
],
[
0,
0.22245100140571594,
0.5
],
[
0,
0.7775490... | {
"a": 11.308154106140137,
"b": 11.308154106140137,
"c": 11.308154106140137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | BaC10 | general_inorganic | false | null | 0.1823 | 0.22518 | 0.173148 | false | null | null |
mp-1944 | [
"P",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.1519... | {
"a": 7.683121204376221,
"b": 7.683121204376221,
"c": 7.683121204376221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | CoP3 | hard_negative | false | null | 0 | 0 | -0.495244 | true | [
"metallic"
] | null |
mp-2118 | [
"N",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.1168... | {
"a": 6.607776165008545,
"b": 6.607776165008545,
"c": 6.607776165008545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | RhN3 | hard_negative | false | null | 0 | 0.45569 | 0.45569 | true | [
"metallic"
] | null |
mp-22762 | [
"N",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.6250... | {
"a": 6.257567882537842,
"b": 6.257567882537842,
"c": 6.257567882537842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | CoN3 | hard_negative | false | null | 0 | 0.383968 | 0.383968 | true | [
"metallic"
] | null |
mp-2301 | [
"P",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.1437... | {
"a": 7.788569927215576,
"b": 7.788569927215576,
"c": 7.788569927215576,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | NiP3 | hard_negative | false | null | 0 | 0 | -0.313436 | true | [
"metallic"
] | null |
mp-2395 | [
"Rh",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 2 | [
[
0.33953699469566345,
0.15443898737430573,
0
],
[
0.15443898737430573,
0,
0.6604629755020142
],
[
0.5,
0.8395370244979858,
0.34556102752685547
],
[
0.34556102752685547,
0.5,
0.16046300530433655
],
[
0,
0.6604629755020142,
0.154438987374305... | {
"a": 9.310300827026367,
"b": 9.310300827026367,
"c": 9.310300827026367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Sb3Rh | hard_negative | false | null | 0 | 0 | -0.444396 | true | [
"metallic"
] | null |
mp-2789 | [
"N",
"O"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.3838314116001129,
0,
0
],
[
0,
0.6161685585975647,
0
],
[
0,
0,
0.6161685585975647
],
[
0,
0,
0.3838314116001129
],
[
0,
0.3838314116001129,
0
],
[
0.6161685585975647,
0,
0
],
[
0.8838314414024353,
0.5,
0... | {
"a": 7.708274841308594,
"b": 7.708274841308594,
"c": 7.708274841308594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | NO2 | general_inorganic | false | null | 2.8265 | 0 | -0.685686 | false | [
"oxide"
] | null |
mp-30443 | [
"Be",
"Ru"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4... | 160 | 2 | [
[
0,
0,
0.4026636779308319
],
[
0,
0.5973362922668457,
0
],
[
0.5973362922668457,
0,
0
],
[
0,
0.4026636779308319,
0
],
[
0.4026636779308319,
0,
0
],
[
0,
0,
0.5973362922668457
],
[
0.5,
0,
0.6936590075492859... | {
"a": 11.270899772644043,
"b": 11.270899772644043,
"c": 11.270899772644043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Be17Ru3 | hard_negative | false | null | 0 | 0 | -0.277945 | true | [
"metallic"
] | null |
mp-452 | [
"Co",
"As"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
... | {
"a": 8.198182106018066,
"b": 8.198182106018066,
"c": 8.198182106018066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | CoAs3 | hard_negative | false | null | 0 | 0 | -0.295034 | true | [
"metallic"
] | null |
mp-540912 | [
"As",
"Ir"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
0.8478677868843079,
0.6451191306114197,
0.5
],
[
0.6451191306114197,
0.5,
0.15213224291801453
],
[
0.5,
0.8478677868843079,
0.3548808693885803
],
[
0.8548808693885803,
0,
0.6521322131156921
],
[
0,
0.6521322131156921,
0.14511911571025848
... | {
"a": 8.518643379211426,
"b": 8.518643379211426,
"c": 8.518643379211426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | As3Ir | hard_negative | false | null | 0.0268 | 0 | -0.508268 | false | null | null |
mp-550 | [
"Al",
"Mo"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42
] | 26 | 2 | [
[
0.18655537068843842,
0.30777135491371155,
0
],
[
0.8077713251113892,
0.5,
0.3134446442127228
],
[
0,
0.18655537068843842,
0.6922286748886108
],
[
0.19222864508628845,
0.5,
0.3134446442127228
],
[
0.5,
0.3134446442127228,
0.807771325111389... | {
"a": 7.52697229385376,
"b": 7.52697229385376,
"c": 7.52697229385376,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Al12Mo | hard_negative | false | null | 0 | 0.014143 | -0.113243 | true | [
"metallic"
] | null |
mp-568335 | [
"Cs",
"Hg"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
... | 174 | 2 | [
[
0.5,
0,
0.30440232157707214
],
[
0.8044022917747498,
0,
0.5
],
[
0,
0.6955977082252502,
0.5
],
[
0.5,
0.8044022917747498,
0
],
[
0,
0.5,
0.19559769332408905
],
[
0.6955977082252502,
0.5,
0
],
[
0,
0.5,
0.80... | {
"a": 17.127994537353516,
"b": 17.127994537353516,
"c": 17.127994537353516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Cs2Hg27 | hard_negative | false | null | 0 | 0 | -0.086335 | true | [
"metallic"
] | null |
mp-569900 | [
"Sc",
"Zn"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 160 | 2 | [
[
0.31181800365448,
0.5,
0.19992299377918243
],
[
0.30007699131965637,
0.18818199634552002,
0
],
[
0,
0.30007699131965637,
0.18818199634552002
],
[
0,
0.6999229788780212,
0.18818199634552002
],
[
0.6999229788780212,
0.18818199634552002,
0
... | {
"a": 13.801015853881836,
"b": 13.801015853881836,
"c": 13.801015853881836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Sc3Zn17 | hard_negative | false | null | 0 | 0.002161 | -0.237314 | true | [
"metallic"
] | null |
mp-754430 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 38 | 2 | [
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
... | {
"a": 7.222443580627441,
"b": 7.222443580627441,
"c": 7.222443580627441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Mn7O12 | hard_negative | false | null | 0 | 0.055782 | -1.867478 | true | [
"oxide",
"metallic"
] | null |
mp-756478 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
... | {
"a": 7.515929222106934,
"b": 7.515929222106934,
"c": 7.515929222106934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | WO3 | general_inorganic | false | null | 1.3986 | 0.010663 | -2.180197 | false | [
"oxide"
] | null |
mp-8182 | [
"As",
"Rh"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 2 | [
[
0.6517500877380371,
0,
0.14582622051239014
],
[
0.3482499122619629,
0,
0.14582622051239014
],
[
0.1517500877380371,
0.5,
0.35417377948760986
],
[
0.14582622051239014,
0.3482499122619629,
0
],
[
0.8482499122619629,
0.5,
0.35417377948760986... | {
"a": 8.500632286071777,
"b": 8.500632286071777,
"c": 8.500632286071777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | As3Rh | hard_negative | false | null | 0 | 0 | -0.498742 | true | [
"metallic"
] | null |
mp-971669 | [
"Fe",
"Sb"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.1631... | {
"a": 9.163493156433105,
"b": 9.163493156433105,
"c": 9.163493156433105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | FeSb3 | hard_negative | false | null | 0 | 0 | -0.16701 | true | [
"metallic"
] | null |
mp-1014993 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.08244500309228897,
0.9175549745559692,
0.4175550043582916
],
[
0.9175549745559692,
0.4175550043582916,
0.08244500309228897
],
[
0.4175550043582916,
... | {
"a": 4.759225845336914,
"b": 4.759225845336914,
"c": 4.759225845336914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CrN2 | hard_negative | false | null | 0 | 0.296759 | -0.202699 | true | [
"metallic"
] | null |
mp-1068 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.8992775678634644,
0.10072241723537445,
0.6007224321365356
],
[
0.10072241723537445,
0.8992775678634644,
0.39927756786346436
],
[
0.8992775678634644,... | {
"a": 5.77921199798584,
"b": 5.77921199798584,
"c": 5.77921199798584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CuS2 | hard_negative | false | null | 0 | 0.009139 | -0.176051 | true | [
"sulfide",
"metallic"
] | null |
mp-10720 | [
"C",
"Th"
] | [
90,
90,
90,
90,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.4329090118408203,
0.06709100306034088,
0.9329090118408203
],
[
0.06709100306034088,
0.9329090118408203,
0.4329090118408203
],
[
0.9329090118408203,
... | {
"a": 5.804760932922363,
"b": 5.804760932922363,
"c": 5.804760932922363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | ThC2 | hard_negative | false | null | 0 | 0.389277 | -0.004719 | true | [
"metallic"
] | null |
mp-1080852 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 72 | 2 | [
[
0.4504997730255127,
0.147425577044487,
0.7206971645355225
],
[
0.5495002269744873,
0.6474255919456482,
0.7793028354644775
],
[
0.0495002381503582,
0.8525744080543518,
0.22069716453552246
],
[
0.9504997730255127,
0.3525744080543518,
0.27930283546447754
... | {
"a": 17.542325973510742,
"b": 17.542325973510742,
"c": 17.542325973510742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CeSe2 | general_inorganic | false | null | 1.0048 | 0.534064 | -1.405064 | false | null | null |
mp-10844 | [
"Te",
"Ir"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77
] | 12 | 2 | [
[
0.36701399087905884,
0.13298599421977997,
0.8670139908790588
],
[
0.13298599421977997,
0.8670139908790588,
0.36701399087905884
],
[
0.8670139908790588,
0.36701399087905884,
0.13298599421977997
],
[
0.6329860091209412,
0.6329860091209412,
0.63298600912094... | {
"a": 6.5426249504089355,
"b": 6.5426249504089355,
"c": 6.5426249504089355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | Te2Ir | hard_negative | false | null | 0 | 0.072232 | -0.294287 | true | [
"metallic"
] | null |
mp-1095224 | [
"O",
"Pt"
] | [
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.15874800086021423,
0.8412520289421082,
0.34125199913978577
],
[
0.8412520289421082,
0.34125199913978577,
0.15874800086021423
],
[
0.3412519991397857... | {
"a": 4.99963903427124,
"b": 4.99963903427124,
"c": 4.99963903427124,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | PtO2 | hard_negative | false | null | 0 | 0.085111 | -0.841492 | true | [
"oxide",
"metallic"
] | null |
mp-1095264 | [
"O",
"Os"
] | [
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1504662036895752,
0.8495337963104248,
0.3495337963104248
],
[
0.8495337963104248,
0.3495337963104248,
0.1504662036895752
],
[
0.3495337963104248,
... | {
"a": 4.896103858947754,
"b": 4.896103858947754,
"c": 4.896103858947754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | OsO2 | hard_negative | false | null | 0 | 0.073421 | -1.26998 | true | [
"oxide",
"metallic"
] | null |
mp-1095353 | [
"O",
"Ir"
] | [
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1501346379518509,
0.8498653769493103,
0.3498653769493103
],
[
0.8498653769493103,
0.3498653769493103,
0.1501346379518509
],
[
0.3498653769493103,
... | {
"a": 4.903374671936035,
"b": 4.903374671936035,
"c": 4.903374671936035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | IrO2 | hard_negative | false | null | 0 | 0.075629 | -1.185264 | true | [
"oxide",
"metallic"
] | null |
mp-1095440 | [
"S",
"Cd"
] | [
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.09419375658035278,
0.9058062434196472,
0.4058062434196472
],
[
0.9058062434196472,
0.4058062434196472,
0.09419375658035278
],
[
0.4058062434196472,
... | {
"a": 6.353451251983643,
"b": 6.353451251983643,
"c": 6.353451251983643,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CdS2 | general_inorganic | false | null | 1.1625 | 0.050767 | -0.466972 | false | [
"sulfide"
] | null |
mp-1095493 | [
"Se",
"Cd"
] | [
48,
48,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.10252200067043304,
0.8974779844284058,
0.39747801423072815
],
[
0.8974779844284058,
0.39747801423072815,
0.10252200067043304
],
[
0.3974780142307281... | {
"a": 6.746916770935059,
"b": 6.746916770935059,
"c": 6.746916770935059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CdSe2 | general_inorganic | false | null | 0.6142 | 0 | -0.635285 | false | null | null |
mp-1095618 | [
"N",
"Pt"
] | [
78,
78,
78,
78,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.08389700204133987,
0.9161030054092407,
0.4161030054092407
],
[
0.9161030054092407,
0.4161030054092407,
0.08389700204133987
],
[
0.4161030054092407,
... | {
"a": 4.868658065795898,
"b": 4.868658065795898,
"c": 4.868658065795898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | PtN2 | general_inorganic | false | null | 1.3251 | 0.214806 | 0.214806 | false | null | null |
mp-1101868 | [
"N",
"Au"
] | [
79,
79,
79,
79,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.06023399904370308,
0.939765989780426,
0.439765989780426
],
[
0.939765989780426,
0.439765989780426,
0.06023399904370308
],
[
0.439765989780426,
0... | {
"a": 5.644038200378418,
"b": 5.644038200378418,
"c": 5.644038200378418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | AuN2 | hard_negative | false | null | 0 | 0.633648 | 0.633648 | true | [
"metallic"
] | null |
mp-1101975 | [
"N",
"W"
] | [
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.14945200085639954,
0.8505480289459229,
0.35054799914360046
],
[
0.8505480289459229,
0.35054799914360046,
0.14945200085639954
],
[
0.3505479991436004... | {
"a": 5.018371105194092,
"b": 5.018371105194092,
"c": 5.018371105194092,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | WN2 | hard_negative | false | null | 0 | 0.651046 | 0.186625 | true | [
"metallic"
] | null |
mp-1102002 | [
"Fe",
"Te"
] | [
26,
26,
26,
26,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.13192899525165558,
0.8680710196495056,
0.3680709898471832
],
[
0.8680710196495056,
0.3680709898471832,
0.13192899525165558
],
[
0.3680709898471832,
... | {
"a": 6.271326065063477,
"b": 6.271326065063477,
"c": 6.271326065063477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | FeTe2 | hard_negative | false | null | 0 | 0.04491 | -0.417085 | true | [
"metallic"
] | null |
mp-1102038 | [
"H",
"Mg"
] | [
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.15606145560741425,
0.8439385294914246,
0.34393852949142456
],
[
0.8439385294914246,
0.34393852949142456,
0.15606145560741425
],
[
0.3439385294914245... | {
"a": 4.789234161376953,
"b": 4.789234161376953,
"c": 4.789234161376953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | MgH2 | general_inorganic | false | null | 2.9992 | 0.0353 | -0.247419 | false | null | null |
mp-1102074 | [
"N",
"Os"
] | [
76,
76,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.08404400199651718,
0.9159560203552246,
0.4159559905529022
],
[
0.9159560203552246,
0.4159559905529022,
0.08404400199651718
],
[
0.4159559905529022,
... | {
"a": 4.8785271644592285,
"b": 4.8785271644592285,
"c": 4.8785271644592285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | OsN2 | hard_negative | false | null | 0 | 0.638595 | 0.638595 | true | [
"metallic"
] | null |
mp-1102114 | [
"N",
"Ta"
] | [
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.14383000135421753,
0.8561699986457825,
0.35616999864578247
],
[
0.8561699986457825,
0.35616999864578247,
0.14383000135421753
],
[
0.3561699986457824... | {
"a": 5.12884521484375,
"b": 5.12884521484375,
"c": 5.12884521484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | TaN2 | hard_negative | false | null | 0 | 0.764721 | -0.379043 | true | [
"metallic"
] | null |
mp-1102170 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1382099986076355,
0.8617900013923645,
0.3617900013923645
],
[
0.8617900013923645,
0.3617900013923645,
0.1382099986076355
],
[
0.3617900013923645,
... | {
"a": 4.836026191711426,
"b": 4.836026191711426,
"c": 4.836026191711426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CrO2 | hard_negative | false | null | 0 | 0.098451 | -1.94925 | true | [
"oxide",
"metallic"
] | null |
mp-1102235 | [
"N",
"Ir"
] | [
77,
77,
77,
77,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.08234100043773651,
0.9176589846611023,
0.4176590144634247
],
[
0.9176589846611023,
0.4176590144634247,
0.08234100043773651
],
[
0.4176590144634247,
... | {
"a": 4.85559606552124,
"b": 4.85559606552124,
"c": 4.85559606552124,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | IrN2 | hard_negative | false | null | 0 | 0.309483 | 0.309483 | true | [
"metallic"
] | null |
mp-1102261 | [
"S",
"Ir"
] | [
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1325879991054535,
0.8674119710922241,
0.3674120008945465
],
[
0.8674119710922241,
0.3674120008945465,
0.1325879991054535
],
[
0.3674120008945465,
... | {
"a": 5.745747089385986,
"b": 5.745747089385986,
"c": 5.745747089385986,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | IrS2 | hard_negative | false | null | 0 | 0.113334 | -0.389411 | true | [
"sulfide",
"metallic"
] | null |
mp-1102324 | [
"Ni",
"Te"
] | [
28,
28,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1347884237766266,
0.8652116060256958,
0.3652115762233734
],
[
0.8652116060256958,
0.3652115762233734,
0.1347884237766266
],
[
0.3652115762233734,
... | {
"a": 6.384335994720459,
"b": 6.384335994720459,
"c": 6.384335994720459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | NiTe2 | hard_negative | false | null | 0 | 0.06998 | -0.155359 | true | [
"metallic"
] | null |
mp-1102444 | [
"C",
"U"
] | [
92,
92,
92,
92,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.0765720009803772,
0.9234279990196228,
0.4234279990196228
],
[
0.9234279990196228,
0.4234279990196228,
0.0765720009803772
],
[
0.4234279990196228,
... | {
"a": 5.394862174987793,
"b": 5.394862174987793,
"c": 5.394862174987793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | UC2 | hard_negative | false | null | 0 | 0.289835 | 0.047865 | true | [
"metallic"
] | null |
mp-1102515 | [
"Zn",
"Se"
] | [
30,
30,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.10852299630641937,
0.8914769887924194,
0.39147698879241943
],
[
0.8914769887924194,
0.39147698879241943,
0.10852299630641937
],
[
0.3914769887924194... | {
"a": 6.374128818511963,
"b": 6.374128818511963,
"c": 6.374128818511963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | ZnSe2 | general_inorganic | false | null | 0.7292 | 0 | -0.644162 | false | null | null |
mp-1102591 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1591310054063797,
0.8408690094947815,
0.3408690094947815
],
[
0.8408690094947815,
0.3408690094947815,
0.1591310054063797
],
[
0.3408690094947815,
... | {
"a": 4.9019341468811035,
"b": 4.9019341468811035,
"c": 4.9019341468811035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | TiO2 | general_inorganic | false | null | 1.1496 | 0.256584 | -3.251472 | false | [
"oxide"
] | null |
mp-1102743 | [
"S",
"Zn"
] | [
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.10024639219045639,
0.8997536301612854,
0.399753600358963
],
[
0.8997536301612854,
0.399753600358963,
0.10024639219045639
],
[
0.399753600358963,
... | {
"a": 5.945430278778076,
"b": 5.945430278778076,
"c": 5.945430278778076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | ZnS2 | general_inorganic | false | null | 1.4156 | 0.145422 | -0.496377 | false | [
"sulfide"
] | null |
mp-1102811 | [
"C",
"Si"
] | [
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.0822099968791008,
0.9177899956703186,
0.4177899956703186
],
[
0.9177899956703186,
0.4177899956703186,
0.0822099968791008
],
[
0.4177899956703186,
... | {
"a": 4.786202907562256,
"b": 4.786202907562256,
"c": 4.786202907562256,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | SiC2 | hard_negative | false | null | 0 | 0.981459 | 0.777494 | true | [
"metallic"
] | null |
mp-1102845 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.14195899665355682,
0.858040988445282,
0.358040988445282
],
[
0.858040988445282,
0.358040988445282,
0.14195899665355682
],
[
0.358040988445282,
0... | {
"a": 6.0065507888793945,
"b": 6.0065507888793945,
"c": 6.0065507888793945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | TiS2 | hard_negative | false | null | 0 | 0.321037 | -1.286477 | true | [
"sulfide",
"metallic"
] | null |
mp-1103177 | [
"Fe",
"Se"
] | [
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.12273184955120087,
0.8772681355476379,
0.37726813554763794
],
[
0.8772681355476379,
0.37726813554763794,
0.12273184955120087
],
[
0.3772681355476379... | {
"a": 5.766334533691406,
"b": 5.766334533691406,
"c": 5.766334533691406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | FeSe2 | hard_negative | false | null | 0.0163 | 0.031989 | -0.637728 | false | null | null |
mp-1103235 | [
"Cu",
"Te"
] | [
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.12029355764389038,
0.8797064423561096,
0.3797064423561096
],
[
0.8797064423561096,
0.3797064423561096,
0.12029355764389038
],
[
0.3797064423561096,
... | {
"a": 6.638275623321533,
"b": 6.638275623321533,
"c": 6.638275623321533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CuTe2 | hard_negative | false | null | 0 | 0.052835 | -0.003302 | true | [
"metallic"
] | null |
mp-1103359 | [
"Co",
"Te"
] | [
27,
27,
27,
27,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6296308040618896,
0.37036922574043274,
0.8703691959381104
],
[
0.37036922574043274,
0.8703691959381104,
0.6296308040618896
],
[
0.8703691959381104,
... | {
"a": 6.362024784088135,
"b": 6.362024784088135,
"c": 6.362024784088135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CoTe2 | hard_negative | false | null | 0 | 0.023586 | -0.161294 | true | [
"metallic"
] | null |
mp-1103420 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.14435899257659912,
0.8556410074234009,
0.3556410074234009
],
[
0.8556410074234009,
0.3556410074234009,
0.14435899257659912
],
[
0.3556410074234009,
... | {
"a": 4.9655280113220215,
"b": 4.9655280113220215,
"c": 4.9655280113220215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | ReN2 | hard_negative | false | null | 0 | 0.544071 | 0.504527 | true | [
"metallic"
] | null |
mp-1103427 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.06819300353527069,
0.9318069815635681,
0.4318070113658905
],
[
0.9318069815635681,
0.4318070113658905,
0.06819300353527069
],
[
0.4318070113658905,
... | {
"a": 5.136571884155273,
"b": 5.136571884155273,
"c": 5.136571884155273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | PdN2 | general_inorganic | false | null | 0.6002 | 0.237097 | 0.237097 | false | null | null |
mp-1103590 | [
"Mg",
"Se"
] | [
12,
12,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.10620254278182983,
0.8937974572181702,
0.39379745721817017
],
[
0.8937974572181702,
0.39379745721817017,
0.10620254278182983
],
[
0.3937974572181701... | {
"a": 6.459997653961182,
"b": 6.459997653961182,
"c": 6.459997653961182,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | MgSe2 | general_inorganic | false | null | 1.9685 | 0 | -1.133253 | false | null | null |
mp-1196483 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 2 | [
[
0.2460213154554367,
0.7539786696434021,
0.2539786696434021
],
[
0.7539786696434021,
0.2539786696434021,
0.2460213154554367
],
[
0.2539786696434021,
0.2460213154554367,
0.7539786696434021
],
[
0.7460213303565979,
0.7460213303565979,
0.7460213303565979
]... | {
"a": 11.265122413635254,
"b": 11.265122413635254,
"c": 11.265122413635254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | Bi2O3 | general_inorganic | false | null | 2.5398 | 0.037987 | -1.60374 | false | [
"oxide"
] | null |
mp-1199460 | [
"B",
"Cl"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 96 | 2 | [
[
0.4042389988899231,
0.07788299769163132,
0.440201997756958
],
[
0.5957610011100769,
0.5778830051422119,
0.059797998517751694
],
[
0.0957610011100769,
0.9221169948577881,
0.940201997756958
],
[
0.9042389988899231,
0.4221169948577881,
0.559798002243042
]... | {
"a": 12.599809646606445,
"b": 12.599809646606445,
"c": 12.599809646606445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | BCl | hard_negative | false | null | 0 | 0.011413 | -0.683695 | true | [
"halide",
"metallic"
] | null |
mp-1207486 | [
"Br",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 2 | [
[
0.128567636013031,
0.128567636013031,
0.128567636013031
],
[
0.871432363986969,
0.871432363986969,
0.871432363986969
],
[
0.371432363986969,
0.871432363986969,
0.628567636013031
],
[
0.871432363986969,
0.628567636013031,
0.371432363986969
],
[
0.... | {
"a": 11.790754318237305,
"b": 11.790754318237305,
"c": 11.790754318237305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | ZrBr4 | general_inorganic | false | null | 3.7707 | 0 | -1.791707 | false | [
"halide"
] | null |
mp-1212495 | [
"P",
"Ge"
] | [
32,
32,
32,
32,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.39684799313545227,
0.39684799313545227,
0.39684799313545227
],
[
0.6031519770622253,
0.6031519770622253,
0.6031519770622253
],
[
0.10315199941396713... | {
"a": 5.996882915496826,
"b": 5.996882915496826,
"c": 5.996882915496826,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | GeP2 | hard_negative | false | null | 0 | 0.088258 | 0.081784 | true | [
"metallic"
] | null |
mp-1212517 | [
"Br",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 2 | [
[
0.12786653637886047,
0.12786653637886047,
0.12786653637886047
],
[
0.8721334338188171,
0.8721334338188171,
0.8721334338188171
],
[
0.3721334636211395,
0.8721334338188171,
0.6278665661811829
],
[
0.8721334338188171,
0.6278665661811829,
0.3721334636211395
... | {
"a": 11.751945495605469,
"b": 11.751945495605469,
"c": 11.751945495605469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | HfBr4 | general_inorganic | false | null | 4.2933 | 0 | -1.815219 | false | [
"halide"
] | null |
mp-1245822 | [
"Co",
"Pt"
] | [
27,
27,
27,
27,
78,
78,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3698163330554962,
0.13018366694450378,
0.8698163628578186
],
[
0.13018366694450378,
0.8698163628578186,
0.3698163330554962
],
[
0.8698163628578186,
... | {
"a": 5.812404155731201,
"b": 5.812404155731201,
"c": 5.812404155731201,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CoPt2 | hard_negative | false | null | 0 | 0.618025 | 0.561954 | true | [
"metallic"
] | null |
mp-1356 | [
"Pd",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
46,
46,
46,
46
] | 12 | 2 | [
[
0.3738102614879608,
0.3738102614879608,
0.3738102614879608
],
[
0.12618973851203918,
0.6261897683143616,
0.8738102316856384
],
[
0.8738102316856384,
0.12618973851203918,
0.6261897683143616
],
[
0.6261897683143616,
0.8738102316856384,
0.12618973851203918
... | {
"a": 6.521291732788086,
"b": 6.521291732788086,
"c": 6.521291732788086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | Sb2Pd | hard_negative | false | null | 0 | 0 | -0.346604 | true | [
"metallic"
] | null |
mp-1455 | [
"S",
"Mn"
] | [
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.11921299993991852,
0.8807870149612427,
0.3807869851589203
],
[
0.8807870149612427,
0.3807869851589203,
0.11921299993991852
],
[
0.3807869851589203,
... | {
"a": 5.523153781890869,
"b": 5.523153781890869,
"c": 5.523153781890869,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | MnS2 | hard_negative | false | null | 0 | 0.110634 | -0.68887 | true | [
"sulfide",
"metallic"
] | null |
mp-15619 | [
"Ga",
"As"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.34164100885391235,
0.34164100885391235,
0.34164100885391235
],
[
0.15835900604724884,
0.6583589911460876,
0.8416410088539124
],
[
0.8416410088539124,
0.15835900604724884,
0.6583589911460876
],
[
0.6583589911460876,
0.8416410088539124,
0.158359006047248... | {
"a": 7.05311393737793,
"b": 7.05311393737793,
"c": 7.05311393737793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | GaAs | hard_negative | false | null | 0 | 0.144024 | -0.302253 | true | [
"metallic"
] | null |
mp-15621 | [
"Al",
"Sb"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.34305500984191895,
0.34305500984191895,
0.34305500984191895
],
[
0.15694500505924225,
0.656944990158081,
0.843055009841919
],
[
0.843055009841919,
0.15694500505924225,
0.656944990158081
],
[
0.656944990158081,
0.843055009841919,
0.15694500505924225
]... | {
"a": 7.612633228302002,
"b": 7.612633228302002,
"c": 7.612633228302002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | AlSb | general_inorganic | false | null | 0.7753 | 0.117002 | -0.135973 | false | null | null |
mp-1746 | [
"F",
"Mg"
] | [
12,
12,
12,
12,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.33992698788642883,
0.16007299721240997,
0.8399270176887512
],
[
0.16007299721240997,
0.8399270176887512,
0.33992698788642883
],
[
0.8399270176887512... | {
"a": 5.012339115142822,
"b": 5.012339115142822,
"c": 5.012339115142822,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | MgF2 | general_inorganic | false | null | 6.7193 | 0.066078 | -3.757962 | false | [
"halide"
] | null |
mp-20066 | [
"C",
"O"
] | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.12253697961568832,
0.12253697961568832,
0.12253697961568832
],
[
0.3774630129337311,
0.8774630427360535,
0.6225369572639465
],
[
0.6225369572639465,... | {
"a": 5.497073173522949,
"b": 5.497073173522949,
"c": 5.497073173522949,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CO2 | general_inorganic | false | null | 6.6332 | 0 | -1.768723 | false | [
"oxide"
] | null |
mp-20284 | [
"F",
"Pd"
] | [
46,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3425122797489166,
0.15748770534992218,
0.842512309551239
],
[
0.15748770534992218,
0.842512309551239,
0.3425122797489166
],
[
0.842512309551239,
... | {
"a": 5.331324100494385,
"b": 5.331324100494385,
"c": 5.331324100494385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | PdF2 | hard_negative | false | null | 0 | 0 | -1.379162 | true | [
"halide",
"metallic"
] | null |
mp-2030 | [
"S",
"Ru"
] | [
44,
44,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3882041573524475,
0.1117958277463913,
0.8882041573524475
],
[
0.1117958277463913,
0.8882041573524475,
0.3882041573524475
],
[
0.8882041573524475,
... | {
"a": 5.630609512329102,
"b": 5.630609512329102,
"c": 5.630609512329102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | RuS2 | general_inorganic | false | null | 0.6684 | 0 | -0.687351 | false | [
"sulfide"
] | null |
mp-20465 | [
"As",
"Pd"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46
] | 12 | 2 | [
[
0.3841532766819,
0.11584673076868057,
0.8841532468795776
],
[
0.11584673076868057,
0.8841532468795776,
0.3841532766819
],
[
0.8841532468795776,
0.3841532766819,
0.11584673076868057
],
[
0.6158467531204224,
0.6158467531204224,
0.6158467531204224
],
[
... | {
"a": 6.027775287628174,
"b": 6.027775287628174,
"c": 6.027775287628174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | As2Pd | hard_negative | false | null | 0 | 0 | -0.352124 | true | [
"metallic"
] | null |
mp-2070 | [
"S",
"Co"
] | [
27,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3908758759498596,
0.10912412405014038,
0.8908758759498596
],
[
0.10912412405014038,
0.8908758759498596,
0.3908758759498596
],
[
0.8908758759498596,
... | {
"a": 5.524065971374512,
"b": 5.524065971374512,
"c": 5.524065971374512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CoS2 | hard_negative | false | null | 0 | 0 | -0.454813 | true | [
"sulfide",
"metallic"
] | null |
mp-20901 | [
"Ni",
"Se"
] | [
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.3856550455093384,
0.3856550455093384,
0.3856550455093384
],
[
0.11434495449066162,
0.6143449544906616,
0.8856550455093384
],
[
0.8856550455093384,
... | {
"a": 6.0261640548706055,
"b": 6.0261640548706055,
"c": 6.0261640548706055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | NiSe2 | hard_negative | false | null | 0 | 0 | -0.319801 | true | [
"metallic"
] | null |
mp-20905 | [
"S",
"Os"
] | [
76,
76,
76,
76,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.385297954082489,
0.11470203846693039,
0.885297954082489
],
[
0.11470203846693039,
0.885297954082489,
0.385297954082489
],
[
0.885297954082489,
0... | {
"a": 5.640110015869141,
"b": 5.640110015869141,
"c": 5.640110015869141,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | OsS2 | hard_negative | false | null | 0 | 0 | -0.484088 | true | [
"sulfide",
"metallic"
] | null |
mp-21065 | [
"Si",
"P"
] | [
14,
14,
14,
14,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.6082868576049805,
0.6082868576049805,
0.6082868576049805
],
[
0.8917131423950195,
0.39171311259269714,
0.10828687995672226
],
[
0.10828687995672226,... | {
"a": 5.720668315887451,
"b": 5.720668315887451,
"c": 5.720668315887451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | SiP2 | hard_negative | false | null | 0 | 0.01529 | -0.1271 | true | [
"metallic"
] | null |
mp-21268 | [
"Si",
"As"
] | [
14,
14,
14,
14,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.3842869997024536,
0.3842869997024536,
0.3842869997024536
],
[
0.11571300029754639,
0.6157130002975464,
0.8842869997024536
],
[
0.8842869997024536,
... | {
"a": 6.104013919830322,
"b": 6.104013919830322,
"c": 6.104013919830322,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | SiAs2 | hard_negative | false | null | 0 | 0.117796 | 0.008532 | true | [
"metallic"
] | null |
mp-21321 | [
"Mn",
"Se"
] | [
25,
25,
25,
25,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.37087079882621765,
0.37087079882621765,
0.37087079882621765
],
[
0.12912920117378235,
0.62912917137146,
0.87087082862854
],
[
0.87087082862854,
... | {
"a": 6.225742340087891,
"b": 6.225742340087891,
"c": 6.225742340087891,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | MnSe2 | hard_negative | false | null | 0 | 0.069208 | -0.56406 | true | [
"metallic"
] | null |
mp-2142 | [
"Te",
"Os"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
76,
76,
76,
76
] | 12 | 2 | [
[
0.37291789054870605,
0.12708210945129395,
0.872917890548706
],
[
0.12708210945129395,
0.872917890548706,
0.37291789054870605
],
[
0.872917890548706,
0.37291789054870605,
0.12708210945129395
],
[
0.627082109451294,
0.627082109451294,
0.627082109451294
]... | {
"a": 6.439005374908447,
"b": 6.439005374908447,
"c": 6.439005374908447,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | Te2Os | hard_negative | false | null | 0 | 0 | -0.159074 | true | [
"metallic"
] | null |
mp-21873 | [
"Ni",
"As"
] | [
28,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.37806302309036255,
0.37806302309036255,
0.37806302309036255
],
[
0.12193697690963745,
0.6219369769096375,
0.8780630230903625
],
[
0.8780630230903625... | {
"a": 5.746119499206543,
"b": 5.746119499206543,
"c": 5.746119499206543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | NiAs2 | hard_negative | false | null | 0 | 0.019985 | -0.260922 | true | [
"metallic"
] | null |
mp-21893 | [
"Mn",
"Te"
] | [
25,
25,
25,
25,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.385464072227478,
0.385464072227478,
0.385464072227478
],
[
0.11453592032194138,
0.614535927772522,
0.885464072227478
],
[
0.885464072227478,
0.1... | {
"a": 6.999396324157715,
"b": 6.999396324157715,
"c": 6.999396324157715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | MnTe2 | hard_negative | false | null | 0 | 0 | -0.42264 | true | [
"metallic"
] | null |
mp-22309 | [
"Co",
"Se"
] | [
27,
27,
27,
27,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.3814038336277008,
0.3814038336277008,
0.3814038336277008
],
[
0.11859617382287979,
0.6185961961746216,
0.8814038038253784
],
[
0.8814038038253784,
... | {
"a": 5.883651256561279,
"b": 5.883651256561279,
"c": 5.883651256561279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CoSe2 | hard_negative | false | null | 0 | 0.011591 | -0.334088 | true | [
"metallic"
] | null |
mp-22555 | [
"S",
"Rh"
] | [
45,
45,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3923044502735138,
0.10769553482532501,
0.8923044800758362
],
[
0.10769553482532501,
0.8923044800758362,
0.3923044502735138
],
[
0.8923044800758362,
... | {
"a": 5.729734420776367,
"b": 5.729734420776367,
"c": 5.729734420776367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | RhS2 | hard_negative | false | null | 0 | 0.044848 | -0.464837 | true | [
"sulfide",
"metallic"
] | null |
mp-226 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3853801488876343,
0.11461985856294632,
0.8853801488876343
],
[
0.11461985856294632,
0.8853801488876343,
0.3853801488876343
],
[
0.8853801488876343,
... | {
"a": 5.396823883056641,
"b": 5.396823883056641,
"c": 5.396823883056641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | FeS2 | general_inorganic | false | null | 0.4572 | 0.010059 | -0.837418 | false | [
"sulfide"
] | null |
mp-22619 | [
"P",
"Ni"
] | [
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3847240209579468,
0.11527596414089203,
0.8847240209579468
],
[
0.11527596414089203,
0.8847240209579468,
0.3847240209579468
],
[
0.8847240209579468,
... | {
"a": 5.438075065612793,
"b": 5.438075065612793,
"c": 5.438075065612793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | NiP2 | hard_negative | false | null | 0 | 0 | -0.407919 | true | [
"metallic"
] | null |
mp-2280 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.39030787348747253,
0.39030787348747253,
0.39030787348747253
],
[
0.10969212651252747,
0.6096920967102051,
0.8903079032897949
],
[
0.8903079032897949... | {
"a": 6.13431978225708,
"b": 6.13431978225708,
"c": 6.13431978225708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CuSe2 | hard_negative | false | null | 0 | 0.006502 | -0.127359 | true | [
"metallic"
] | null |
mp-2282 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
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0.5,
0.5
],
[
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0.39507490396499634,
0.10492508858442307
],
[
0.39507490396499634,
0.10492508858442307,
0.8950749039649963
],
[
0.3950749039649963... | {
"a": 5.687704086303711,
"b": 5.687704086303711,
"c": 5.687704086303711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | NiS2 | hard_negative | false | null | 0 | 0.015161 | -0.576365 | true | [
"sulfide",
"metallic"
] | null |
mp-22846 | [
"S",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
49,
49,
49,
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49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 72 | 2 | [
[
0.2690820097923279,
0.2690820097923279,
0.2690820097923279
],
[
0.2309180051088333,
0.7309179902076721,
0.7690820097923279
],
[
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0.2309180051088333,
0.7309179902076721
],
[
0.7309179902076721,
0.7690820097923279,
0.2309180051088333
]... | {
"a": 12.709202766418457,
"b": 12.709202766418457,
"c": 12.709202766418457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | In5S4 | hard_negative | false | null | 0 | 0.07945 | -0.527978 | true | [
"sulfide",
"metallic"
] | null |
mp-22864 | [
"Pt",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
78,
78,
78,
78
] | 12 | 2 | [
[
0.37078458070755005,
0.37078458070755005,
0.37078458070755005
],
[
0.12921540439128876,
0.62921541929245,
0.87078458070755
],
[
0.87078458070755,
0.12921540439128876,
0.62921541929245
],
[
0.62921541929245,
0.87078458070755,
0.12921540439128876
],
[
... | {
"a": 6.769902229309082,
"b": 6.769902229309082,
"c": 6.769902229309082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | Bi2Pt | hard_negative | false | null | 0 | 0.008361 | -0.27696 | true | [
"metallic"
] | null |
mp-2310 | [
"O",
"Cd"
] | [
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.08032400161027908,
0.4196760058403015,
0.5803239941596985
],
[
0.4196760058403015,
0.5803239941596985,
0.08032400161027908
],
[
0.5803239941596985,
... | {
"a": 5.404716968536377,
"b": 5.404716968536377,
"c": 5.404716968536377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CdO2 | general_inorganic | false | null | 1.2535 | 0.056234 | -0.8412 | false | [
"oxide"
] | null |
mp-23182 | [
"Sn",
"I"
] | [
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50,
50,
50,
50,
50,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40 | 2 | [
[
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0.13170219957828522
],
[
0.3682977855205536,
0.868297815322876,
0.631702184677124
],
[
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0.868297815322876
],
[
0.868297815322876,
0.631702184677124,
0.3682977855205536
],
... | {
"a": 12.615869522094727,
"b": 12.615869522094727,
"c": 12.615869522094727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | SnI4 | general_inorganic | false | null | 2.0581 | 0 | -0.677352 | false | [
"halide"
] | null |
mp-23212 | [
"Cu",
"Br"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
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0.6287789940834045,
0.6287789940834045
],
[
0.8712210059165955,
0.37122100591659546,
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],
[
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0.8712210059165955,
0.37122100591659546
],
[
0.37122100591659546,
0.12877899408340454,
0.87122100591659... | {
"a": 6.931632041931152,
"b": 6.931632041931152,
"c": 6.931632041931152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CuBr | general_inorganic | false | null | 0.1702 | 0.061495 | -0.456117 | false | [
"halide"
] | null |
mp-23266 | [
"Ge",
"I"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40 | 2 | [
[
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0.13081711530685425,
0.13081711530685425
],
[
0.36918288469314575,
0.8691828846931458,
0.6308171153068542
],
[
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0.8691828846931458
],
[
0.8691828846931458,
0.6308171153068542,
0.369182884693145... | {
"a": 12.299930572509766,
"b": 12.299930572509766,
"c": 12.299930572509766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | GeI4 | general_inorganic | false | null | 1.9977 | 0 | -0.5863 | false | [
"halide"
] | null |
mp-23287 | [
"Cl",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.6197191476821899,
0.8802808523178101,
0.11971916258335114
],
[
0.8802808523178101,
0.11971916258335114,
0.6197191476821899
],
[
0.11971916258335114,
0.6197191476821899,
0.8802808523178101
],
[
0.38028085231781006,
0.38028085231781006,
0.380280852317810... | {
"a": 6.511425971984863,
"b": 6.511425971984863,
"c": 6.511425971984863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | CuCl | general_inorganic | false | null | 0.451 | 0.039558 | -0.462961 | false | [
"halide"
] | null |
mp-2480 | [
"Se",
"Os"
] | [
76,
76,
76,
76,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3782028257846832,
0.12179716676473618,
0.8782028555870056
],
[
0.12179716676473618,
0.8782028555870056,
0.3782028257846832
],
[
0.8782028555870056,
... | {
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"b": 5.979386329650879,
"c": 5.979386329650879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | OsSe2 | hard_negative | false | null | 0 | 0 | -0.279756 | true | [
"metallic"
] | null |
mp-2513 | [
"As",
"Pt"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
78,
78,
78,
78
] | 12 | 2 | [
[
0.38408976793289185,
0.38408976793289185,
0.38408976793289185
],
[
0.11591023951768875,
0.6159102320671082,
0.8840897679328918
],
[
0.8840897679328918,
0.11591023951768875,
0.6159102320671082
],
[
0.6159102320671082,
0.8840897679328918,
0.115910239517688... | {
"a": 6.008350372314453,
"b": 6.008350372314453,
"c": 6.008350372314453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | As2Pt | hard_negative | false | null | 0.0785 | 0 | -0.607378 | false | null | null |
mp-2604 | [
"Mg",
"Te"
] | [
12,
12,
12,
12,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.38722485303878784,
0.38722485303878784,
0.38722485303878784
],
[
0.11277513951063156,
0.6127751469612122,
0.8872248530387878
],
[
0.8872248530387878... | {
"a": 7.0874481201171875,
"b": 7.0874481201171875,
"c": 7.0874481201171875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | MgTe2 | general_inorganic | false | null | 1.1162 | 0 | -0.849418 | false | null | null |
mp-2633 | [
"O",
"Ge"
] | [
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
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0.15685200691223145,
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],
[
0.15685200691223145,
0.8431479930877686,
0.34314799308776855
],
[
0.8431479930877686... | {
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"b": 4.766176223754883,
"c": 4.766176223754883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | GeO2 | general_inorganic | false | null | 0.7937 | 0.304186 | -1.85247 | false | [
"oxide"
] | null |
mp-2718 | [
"C",
"N"
] | [
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6,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7... | 72 | 2 | [
[
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],
[
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],
[
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],
[
0.587211012840271,
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... | {
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"b": 11.12513256072998,
"c": 11.12513256072998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | C2N | general_inorganic | false | null | 3.119 | 0.373737 | 0.373737 | false | null | null |
mp-28730 | [
"Cl",
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] | [
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49,
49,
49,
49,
49,
49,
49,
49,
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17,
17,
17,
17,
17,
17,
17,
... | 64 | 2 | [
[
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],
[
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],
[
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],
[
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0.672446072101593,
0.31806716322898865
... | {
"a": 12.231762886047363,
"b": 12.231762886047363,
"c": 12.231762886047363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | In7Cl9 | general_inorganic | false | null | 2.1915 | 0 | -1.022579 | false | [
"halide"
] | null |
mp-28988 | [
"Br",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 64 | 2 | [
[
0.8176670074462891,
0.43310999870300293,
0.32849299907684326
],
[
0.31766700744628906,
0.06689000129699707,
0.6715070009231567
],
[
0.18233299255371094,
0.9331099987030029,
0.17150700092315674
],
[
0.06689000129699707,
0.6715070009231567,
0.3176670074462... | {
"a": 12.921311378479004,
"b": 12.921311378479004,
"c": 12.921311378479004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | In7Br9 | general_inorganic | false | null | 1.6148 | 0.010021 | -1.008635 | false | [
"halide"
] | null |
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