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-30810 | [
"Ni",
"Th"
] | [
90,
90,
90,
90,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.6032041907310486
],
[
0.3333333432674408,
0.66666668... | {
"a": 8.291842460632324,
"b": 8.291842460632324,
"c": 7.990423679351807,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Th2Ni17 | hard_negative | false | null | 0 | 0.005821 | -0.252099 | true | [
"metallic"
] | null |
mp-30841 | [
"Pd",
"U"
] | [
92,
92,
92,
92,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
... | {
"a": 5.843165874481201,
"b": 5.843165874481201,
"c": 9.579133033752441,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | UPd3 | hard_negative | false | null | 0 | 0 | -0.674962 | true | [
"metallic"
] | null |
mp-30842 | [
"Zr",
"Pd"
] | [
40,
40,
40,
40,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.8302537202835083,
0.6605074405670166,
0.25... | {
"a": 5.651684284210205,
"b": 5.651684284210205,
"c": 9.277982711791992,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrPd3 | hard_negative | false | null | 0 | 0 | -0.851502 | true | [
"metallic"
] | null |
mp-30846 | [
"Sn",
"Pt"
] | [
50,
50,
50,
50,
50,
50,
78,
78,
78,
78
] | 10 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.07117010653018951
],
[
0.3333333432674408,
0.6666666865348816,
0.9288299083709717
],
[
0.6666666865348816,
0.3333333432674408,
0.4288298785686493
],
[
0.3333333432674408,
0.6666666865348816,
0.5711700916290283
... | {
"a": 4.373764514923096,
"b": 4.373764514923096,
"c": 13.068072319030762,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sn3Pt2 | hard_negative | false | null | 0 | 0 | -0.520766 | true | [
"metallic"
] | null |
mp-30853 | [
"Pt",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.9073423147201538
],
[
0.3333333432674408,
0.66666668... | {
"a": 5.6923723220825195,
"b": 5.6923723220825195,
"c": 14.034360885620117,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tl2Pt3 | hard_negative | false | null | 0 | 0 | -0.16002 | true | [
"metallic"
] | null |
mp-30855 | [
"Pt",
"U"
] | [
92,
92,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8374645113945007,
0.6749290227890015,
0.25
],
[
0.16253550350666046,
0.8374645113945007,
0.75
],
[
0.6749290227890015,
0.8374645113945007,
... | {
"a": 5.798690319061279,
"b": 5.798690319061279,
"c": 4.904376983642578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | UPt3 | hard_negative | false | null | 0 | 0 | -0.911329 | true | [
"metallic"
] | null |
mp-30866 | [
"Rh",
"W"
] | [
45,
45,
45,
45,
45,
45,
74,
74
] | 8 | 2 | [
[
0.8332955837249756,
0.666591227054596,
0.25
],
[
0.16670440137386322,
0.8332955837249756,
0.75
],
[
0.666591227054596,
0.8332955837249756,
0.75
],
[
0.33340880274772644,
0.16670440137386322,
0.25
],
[
0.8332955837249756,
0.16670440137386322,
... | {
"a": 5.476926326751709,
"b": 5.476926326751709,
"c": 4.343691349029541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Rh3W | hard_negative | false | null | 0 | 0 | -0.26903 | true | [
"metallic"
] | null |
mp-30875 | [
"Ti",
"Sn"
] | [
22,
22,
22,
22,
50,
50
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 4.735353469848633,
"b": 4.735353469848633,
"c": 5.618861675262451,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti2Sn | hard_negative | false | null | 0 | 0 | -0.366337 | true | [
"metallic"
] | null |
mp-30877 | [
"Sr",
"Tl"
] | [
38,
38,
81,
81,
81,
81
] | 6 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.45133739709854126
],
[
0.6666666865348816,
0.3333333432674408,
0.9513373970985413
],
[
0.6666666865348816,
0.3333333432674408,
0.5486626029014587
],
[
0.333... | {
"a": 5.119625568389893,
"b": 5.119625568389893,
"c": 8.340554237365723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrTl2 | hard_negative | false | null | 0 | 0 | -0.431855 | true | [
"metallic"
] | null |
mp-30880 | [
"Zn",
"Tb"
] | [
65,
65,
65,
65,
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,
30,
30,
30,
30,
30
] | 38 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.16205252707004547,
0.8379474878311157,
0.5203489065170288
],
[
0.16205252707004547,
0.324105... | {
"a": 8.858229637145996,
"b": 8.858229637145996,
"c": 8.664456367492676,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tb2Zn17 | hard_negative | false | null | 0 | 0.002688 | -0.278325 | true | [
"metallic"
] | null |
mp-30882 | [
"Ti",
"Zn"
] | [
22,
22,
22,
22,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0654292032122612
],
[
0.6666666865348816,
0.3333333432674408,
0.5654292106628418
],
[
0.6666666865348816,
0.3333333432674408,
0.9345707893371582
],
[
0.3333333432674408,
0.6666666865348816,
0.4345707893371582
]... | {
"a": 5.026478290557861,
"b": 5.026478290557861,
"c": 8.118438720703125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiZn2 | hard_negative | false | null | 0 | 0.003798 | -0.197974 | true | [
"metallic"
] | null |
mp-31348 | [
"Sc",
"In"
] | [
21,
21,
21,
21,
49,
49
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.043044090270996,
"b": 5.043044090270996,
"c": 6.302265167236328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sc2In | hard_negative | false | null | 0 | 0 | -0.470411 | true | [
"metallic"
] | null |
mp-31498 | [
"Ba",
"Pt"
] | [
56,
56,
78,
78
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.145132541656494,
"b": 5.145132541656494,
"c": 5.42432975769043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaPt | hard_negative | false | null | 0 | 0 | -0.748962 | true | [
"metallic"
] | null |
mp-319 | [
"Sm",
"Tl"
] | [
62,
62,
62,
62,
81,
81
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.497908592224121,
"b": 5.497908592224121,
"c": 6.829344272613525,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sm2Tl | hard_negative | false | null | 0 | 0.013963 | -0.264485 | true | [
"metallic"
] | null |
mp-3217157 | [
"F",
"Yb"
] | [
70,
70,
9,
9
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] | {
"a": 3.7460920810699463,
"b": 3.7460920810699463,
"c": 6.620878219604492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbF | hard_negative | false | null | 0 | 0.565797 | -2.450417 | true | [
"halide",
"metallic"
] | null |
mp-404 | [
"Mn",
"Te"
] | [
25,
25,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] | {
"a": 4.173490047454834,
"b": 4.173490047454834,
"c": 6.753451347351074,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnTe | hard_negative | false | null | 0 | 0.010232 | -0.601236 | true | [
"metallic"
] | null |
mp-426 | [
"Co",
"Se"
] | [
27,
27,
34,
34
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.6074256896972656,
"b": 3.6074256896972656,
"c": 5.207417011260986,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoSe | hard_negative | false | null | 0 | 0.134756 | -0.171329 | true | [
"metallic"
] | null |
mp-485 | [
"Ni",
"Zr"
] | [
40,
40,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.1558692306280136,
0.3117384612560272,
0.75
],
[
0.8441307544708252,
0.1558692306280136,
0.25
],
[
0.8441307544708252,
0.6882615685462952,
... | {
"a": 5.2646307945251465,
"b": 5.2646307945251465,
"c": 4.268972873687744,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrNi3 | hard_negative | false | null | 0 | 0 | -0.458456 | true | [
"metallic"
] | null |
mp-488 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.6077370047569275
],
[
0.3333333432674408,
0.6666666865348816,
0.1077369973063469
],
[
0.3333333432674408... | {
"a": 4.020849227905273,
"b": 4.020849227905273,
"c": 17.48459243774414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CuSe | hard_negative | false | null | 0 | 0.000745 | -0.184481 | true | [
"metallic"
] | null |
mp-501 | [
"Se",
"Ta"
] | [
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.06211644038558006
],
[
0.6666666865348816,
0.3333333432674408,
0.5621164441108704
],
[
0.6666666865348816,
0... | {
"a": 3.4877688884735107,
"b": 3.4877688884735107,
"c": 26.349306106567383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaSe2 | hard_negative | false | null | 0 | 0.012397 | -0.919657 | true | [
"metallic"
] | null |
mp-504 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3936518132686615
],
[
0.6666666865348816,
0.3333333432674408,
0.8936518430709839
],
[
0.6666666865348816,
0.3333333432674408,
0.6063481569290161
],
[
0.3333333432674408,
0.6666666865348816,
0.1063481792807579
]... | {
"a": 3.767866611480713,
"b": 3.767866611480713,
"c": 16.326576232910156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CuS | hard_negative | false | null | 0 | 0.00013 | -0.277655 | true | [
"sulfide",
"metallic"
] | null |
mp-504769 | [
"N",
"O"
] | [
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5763289928436279
],
[
0.6666666865348816,
0.33333334... | {
"a": 5.372888088226318,
"b": 5.372888088226318,
"c": 6.515924453735352,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | N2O5 | general_inorganic | false | null | 0.6751 | 0.007623 | -0.60829 | false | [
"oxide"
] | null |
mp-507 | [
"Si",
"Ni"
] | [
14,
14,
28,
28,
28,
28
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0... | {
"a": 3.8726117610931396,
"b": 3.8726117610931396,
"c": 4.916205883026123,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SiNi2 | hard_negative | false | null | 0 | 0.048187 | -0.475774 | true | [
"metallic"
] | null |
mp-510164 | [
"Fe",
"Sn"
] | [
26,
26,
26,
26,
50,
50
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75... | {
"a": 4.411687850952148,
"b": 4.411687850952148,
"c": 5.2671051025390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe2Sn | hard_negative | false | null | 0 | 0.200359 | 0.198542 | true | [
"metallic"
] | null |
mp-510184 | [
"Gd",
"Os"
] | [
64,
64,
64,
64,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.06595522910356522
],
[
0.6666666865348816,
0.3333333432674408,
0.5659552216529846
],
[
0.6666666865348816,
0.3333333432674408,
0.9340447783470154
],
[
0.3333333432674408,
0.6666666865348816,
0.4340447783470154
... | {
"a": 5.296632289886475,
"b": 5.296632289886475,
"c": 8.972329139709473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GdOs2 | hard_negative | false | null | 0 | 0 | -0.28293 | true | [
"metallic"
] | null |
mp-510198 | [
"Ir",
"Pb"
] | [
77,
77,
82,
82
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 4.1978840827941895,
"b": 4.1978840827941895,
"c": 5.675728797912598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | IrPb | hard_negative | false | null | 0 | 0.246277 | 0.246277 | true | [
"metallic"
] | null |
mp-510439 | [
"In",
"Pt"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.9176494479179382
],
[
0.3333333432674408,
0.66666668... | {
"a": 5.617727279663086,
"b": 5.617727279663086,
"c": 13.848947525024414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | In2Pt3 | hard_negative | false | null | 0 | 0 | -0.583857 | true | [
"metallic"
] | null |
mp-523 | [
"S",
"Cr"
] | [
24,
24,
16,
16
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.3859758377075195,
"b": 3.3859758377075195,
"c": 5.7456440925598145,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrS | hard_negative | false | null | 0 | 0.125275 | -0.70254 | true | [
"sulfide",
"metallic"
] | null |
mp-540547 | [
"Co",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5278530120849609
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
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0.47214698791503906
],
[
0.6666666865348816,
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0.9721469879150391
... | {
"a": 5.017050266265869,
"b": 5.017050266265869,
"c": 24.293865203857422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sm2Co7 | hard_negative | false | null | 0 | 0 | -0.065279 | true | [
"metallic"
] | null |
mp-542377 | [
"Na",
"Sn"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
50,
50,
50,
50,
50,
50,
50,
50
] | 26 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.092783123254776
],
[
0.6666666865348816,
0.3333333432674408,
0.9072169065475464
],
[
0.6666666865348816,... | {
"a": 5.379804611206055,
"b": 5.379804611206055,
"c": 28.82429313659668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Na9Sn4 | hard_negative | false | null | 0 | 0 | -0.246933 | true | [
"metallic"
] | null |
mp-542614 | [
"V",
"Co"
] | [
23,
23,
23,
23,
23,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.08897607773542404
],
[
0.3333333432674408,
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0.41102391481399536
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.66... | {
"a": 4.924222469329834,
"b": 4.924222469329834,
"c": 12.011502265930176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VCo3 | hard_negative | false | null | 0 | 0.085045 | 0.010522 | true | [
"metallic"
] | null |
mp-545 | [
"S",
"Ti"
] | [
22,
22,
16,
16
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.32407808303833,
"b": 3.32407808303833,
"c": 6.403449058532715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiS | hard_negative | false | null | 0 | 0.271504 | -1.447859 | true | [
"sulfide",
"metallic"
] | null |
mp-545512 | [
"O",
"Ca"
] | [
20,
20,
8,
8
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
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0.25
],
[
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0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
]
] | {
"a": 3.991975784301758,
"b": 3.991975784301758,
"c": 4.784840106964111,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaO | general_inorganic | false | null | 3.12 | 0.104324 | -3.201695 | false | [
"oxide"
] | null |
mp-553942 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
16,
16
] | 6 | 2 | [
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
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... | {
"a": 4.248941898345947,
"b": 4.248941898345947,
"c": 5.365058898925781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cu2S | hard_negative | false | null | 0 | 0.238456 | 0.026382 | true | [
"sulfide",
"metallic"
] | null |
mp-557142 | [
"Li",
"S"
] | [
3,
3,
3,
3,
16,
16
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.09212499856948853
],
[
0.6666666865348816,
0.3333333432674408,
0.4078750014305115
],
[
0.3333333432674408,
0.6666666865348816,
0.9078750014305115
],
[
0.3333333432674408,
0.6666666865348816,
0.5921249985694885
... | {
"a": 3.929311990737915,
"b": 3.929311990737915,
"c": 7.107134819030762,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li2S | electrolyte_relevant | true | 4 | 3.2657 | 0.174963 | -1.32849 | false | [
"li",
"sulfide",
"electrolyte_candidate"
] | null |
mp-557720 | [
"F",
"Ce"
] | [
58,
58,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5791279077529907
],
[
0.3333333432674408,
0.6666666865348816,
0.07912789285182953
],
[
0.333333343267440... | {
"a": 4.105179309844971,
"b": 4.105179309844971,
"c": 7.228458404541016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeF3 | hard_negative | false | null | 0 | 0.027211 | -4.278306 | true | [
"halide",
"metallic"
] | null |
mp-558139 | [
"S",
"Cu"
] | [
29,
29,
16,
16
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3432021141052246,
"b": 3.3432021141052246,
"c": 6.1798200607299805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CuS | hard_negative | false | null | 0 | 0.286083 | 0.008297 | true | [
"sulfide",
"metallic"
] | null |
mp-558312 | [
"Li",
"O"
] | [
3,
3,
3,
3,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8976269960403442
],
[
0.6666666865348816,
0.3333333432674408,
0.39762699604034424
],
[
0.3333333432674408,
0.6666666865348816,
0.6023730039596558
],
[
0.6666666865348816,
0.3333333432674408,
0.10237299650907516
... | {
"a": 3.336193561553955,
"b": 3.336193561553955,
"c": 7.900475025177002,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li2O2 | electrolyte_relevant | true | 4 | 1.6379 | 0.142724 | -1.507446 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-559278 | [
"S",
"K"
] | [
19,
19,
19,
19,
16,
16
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25... | {
"a": 5.302703857421875,
"b": 5.302703857421875,
"c": 7.293882846832275,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | K2S | general_inorganic | false | null | 2.0612 | 0.087253 | -1.160633 | false | [
"sulfide"
] | null |
mp-559740 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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 | [
[
0.5685424208641052,
0.13708490133285522,
0.603466808795929
],
[
0.4314575493335724,
0.5685424208641052,
0.10346683114767075
],
[
0.5685424208641052,
0.4314575493335724,
0.603466808795929
],
[
0.8629150986671448,
0.4314575493335724,
0.603466808795929
],... | {
"a": 10.017950057983398,
"b": 10.017950057983398,
"c": 10.213918685913086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SiO2 | general_inorganic | false | null | 5.7109 | 0.058599 | -3.214232 | false | [
"oxide",
"silicate"
] | null |
mp-559928 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.8832575082778931,
0.44162875413894653,
0.25
],
[
0.44162875413894653,
0.8832575082778931,
0.75
],
[
0.44162875413894653,
0.5583712458610535,
0.75
],
[
0.11674249917268753,
0.5583712458610535,
0.75
],
[
0.5583712458610535,
0.4416287541389465... | {
"a": 9.145421981811523,
"b": 9.145421981811523,
"c": 5.217035293579102,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SiO2 | general_inorganic | false | null | 5.4895 | 0.041923 | -3.230909 | false | [
"oxide",
"silicate"
] | null |
mp-564 | [
"Pd",
"Te"
] | [
52,
52,
46,
46
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.182007789611816,
"b": 4.182007789611816,
"c": 5.73799991607666,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TePd | hard_negative | false | null | 0 | 0 | -0.353707 | true | [
"metallic"
] | null |
mp-567305 | [
"Al",
"Ce"
] | [
58,
58,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
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0.25
],
[
0.7224665284156799,
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0.75
],
[
0.13876675069332123,
0.8612332344055176,
0.75
],
[
0.8612332344055176,
0.13876675069332123,
... | {
"a": 6.521345138549805,
"b": 6.521345138549805,
"c": 4.606872081756592,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeAl3 | hard_negative | false | null | 0 | 0 | -0.458641 | true | [
"metallic"
] | null |
mp-567327 | [
"Ni",
"Pu"
] | [
94,
94,
94,
94,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 38 | 2 | [
[
0,
0,
0.25
],
[
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],
[
0,
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],
[
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],
[
0.672294020652771,
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0.75
],
[
0.3333333432674408,
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0... | {
"a": 8.258305549621582,
"b": 8.258305549621582,
"c": 7.9835309982299805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pu2Ni17 | hard_negative | false | null | 0 | 0.040977 | -0.040399 | true | [
"metallic"
] | null |
mp-567339 | [
"Pr",
"Os"
] | [
59,
59,
59,
59,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4353114366531372
],
[
0.6666666865348816,
0.3333333432674408,
0.5646885633468628
],
[
0.6666666865348816,
0.3333333432674408,
0.9353114366531372
],
[
0.3333333432674408,
0.6666666865348816,
0.06468856334686279
... | {
"a": 5.349068641662598,
"b": 5.349068641662598,
"c": 9.209628105163574,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PrOs2 | hard_negative | false | null | 0 | 0 | -0.106187 | true | [
"metallic"
] | null |
mp-567526 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12,
12,
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12,
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12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 90 | 2 | [
[
0.8643410205841064,
0.7286819815635681,
0.5615969896316528
],
[
0.13565899431705475,
0.2713179886341095,
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],
[
0.47017648816108704,
0.5298234820365906,
0.75
],
[
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0.13565899431705475,
0.5615969896316528
],
[
... | {
"a": 10.463220596313477,
"b": 10.463220596313477,
"c": 27.916521072387695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrMg4 | hard_negative | false | null | 0 | 0.042079 | -0.025939 | true | [
"metallic"
] | null |
mp-567590 | [
"Lu",
"Os"
] | [
71,
71,
71,
71,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.43372419476509094
],
[
0.6666666865348816,
0.3333333432674408,
0.5662757754325867
],
[
0.6666666865348816,
0.3333333432674408,
0.9337242245674133
],
[
0.3333333432674408,
0.6666666865348816,
0.06627579778432846
... | {
"a": 5.235067367553711,
"b": 5.235067367553711,
"c": 8.761280059814453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LuOs2 | hard_negative | false | null | 0 | 0 | -0.388929 | true | [
"metallic"
] | null |
mp-567612 | [
"Sc",
"Os"
] | [
21,
21,
21,
21,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4329815208911896
],
[
0.6666666865348816,
0.3333333432674408,
0.5670185089111328
],
[
0.6666666865348816,
0.3333333432674408,
0.9329814910888672
],
[
0.3333333432674408,
0.6666666865348816,
0.06701847910881042
... | {
"a": 5.176774501800537,
"b": 5.176774501800537,
"c": 8.597088813781738,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScOs2 | hard_negative | false | null | 0 | 0 | -0.380083 | true | [
"metallic"
] | null |
mp-567750 | [
"Sc",
"Ru"
] | [
21,
21,
21,
21,
44,
44,
44,
44,
44,
44,
44,
44
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.43208855390548706
],
[
0.6666666865348816,
0.3333333432674408,
0.5679114460945129
],
[
0.6666666865348816,
0.3333333432674408,
0.9320885539054871
],
[
0.3333333432674408,
0.6666666865348816,
0.06791145354509354
... | {
"a": 5.100820064544678,
"b": 5.100820064544678,
"c": 8.630208015441895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScRu2 | hard_negative | false | null | 0 | 0 | -0.39006 | true | [
"metallic"
] | null |
mp-567832 | [
"Ti",
"Te"
] | [
22,
22,
52,
52
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 3.670910358428955,
"b": 3.670910358428955,
"c": 7.302052974700928,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiTe | hard_negative | false | null | 0 | 0.094522 | -0.706429 | true | [
"metallic"
] | null |
mp-567925 | [
"C",
"Mo"
] | [
42,
42,
42,
42,
6,
6,
6,
6
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8788040280342102
],
[
0.3333333432674408,
0.6666666865348816,
0.12119600176811218
],
[
0.3333333432674408,
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0.3788039982318878
],
[
0.6666666865348816,
0.3333333432674408,
0.6211959719657898
... | {
"a": 2.9929699897766113,
"b": 2.9929699897766113,
"c": 10.930280685424805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoC | hard_negative | false | null | 0 | 0.214688 | 0.054269 | true | [
"metallic"
] | null |
mp-567926 | [
"B",
"Rh"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 18 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.0859464630484581
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.6666666865348816,
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0.30366411805152893
],
[
0.3333333432674408,
0.6666666865348816,
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... | {
"a": 3.323211431503296,
"b": 3.323211431503296,
"c": 20.298927307128906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | B4Rh5 | hard_negative | false | null | 0 | 0 | -0.408349 | true | [
"metallic"
] | null |
mp-568077 | [
"Fe",
"Ta"
] | [
73,
73,
73,
73,
26,
26,
26,
26,
26,
26,
26,
26
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.44233399629592896
],
[
0.3333333432674408,
0.6666666865348816,
0.942333996295929
],
[
0.3333333432674408,
0.6666666865348816,
0.557666003704071
],
[
0.6666666865348816,
0.3333333432674408,
0.05766601115465164
]... | {
"a": 4.8647918701171875,
"b": 4.8647918701171875,
"c": 7.905531883239746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaFe2 | hard_negative | false | null | 0 | 0 | -0.192938 | true | [
"metallic"
] | null |
mp-568186 | [
"Y",
"Ru"
] | [
39,
39,
39,
39,
44,
44,
44,
44,
44,
44,
44,
44
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.43245846033096313
],
[
0.6666666865348816,
0.3333333432674408,
0.5675415396690369
],
[
0.6666666865348816,
0.3333333432674408,
0.9324584603309631
],
[
0.3333333432674408,
0.6666666865348816,
0.06754154711961746
... | {
"a": 5.230638027191162,
"b": 5.230638027191162,
"c": 8.94817066192627,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YRu2 | hard_negative | false | null | 0 | 0 | -0.300215 | true | [
"metallic"
] | null |
mp-568273 | [
"Li",
"I"
] | [
3,
3,
53,
53
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.214588642120361,
"b": 4.214588642120361,
"c": 6.9587321281433105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiI | electrolyte_relevant | true | 2 | 4.2319 | 0.028862 | -1.393462 | false | [
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-568315 | [
"Cu",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8443945050239563
],
[
0,
0,
0.5943385362625122
],
[
0.6666666865348816,
0.3333333432674408,
0.1556054800748825
],
[
0,
0,
0.4056614339351654
],
[
0,
0,
0.9056614637374878
],
[
0,
0,
... | {
"a": 5.001655101776123,
"b": 5.001655101776123,
"c": 15.9030122756958,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CdCu2 | hard_negative | false | null | 0 | 0.009884 | 0.009884 | true | [
"metallic"
] | null |
mp-568337 | [
"Rh",
"Th"
] | [
90,
90,
45,
45,
45,
45
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25... | {
"a": 4.715832710266113,
"b": 4.715832710266113,
"c": 5.919183254241943,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThRh2 | hard_negative | false | null | 0 | 0 | -0.839634 | true | [
"metallic"
] | null |
mp-568360 | [
"Zn",
"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,
58,
58,
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,
... | 142 | 2 | [
[
0.7948906421661377,
0.5897813439369202,
0.9486503601074219
],
[
0.4102186858654022,
0.2051093429327011,
0.5513496398925781
],
[
0.08258814364671707,
0.5412940979003906,
0.75
],
[
0.2051093429327011,
0.7948906421661377,
0.4486503303050995
],
[
0.2... | {
"a": 14.560283660888672,
"b": 14.560283660888672,
"c": 14.007478713989258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce13Zn58 | hard_negative | false | null | 0 | 0.000598 | -0.276038 | true | [
"metallic"
] | null |
mp-568375 | [
"Rh",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 36 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.029925180599093437
],
[
0.6666666865348816,
0.3333333432674408,
0.5299251675605774
],
[
0.6666666865348816,
0.3333333432674408,
0.6743047833442688
],
[
0.3333333432674408,
0.6666666865348816,
0.4700748324394226
... | {
"a": 5.304886817932129,
"b": 5.304886817932129,
"c": 26.371545791625977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La2Rh7 | hard_negative | false | null | 0 | 0.01393 | -0.453487 | true | [
"metallic"
] | null |
mp-568565 | [
"Cr",
"As"
] | [
24,
24,
33,
33
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.630159616470337,
"b": 3.630159616470337,
"c": 5.968088150024414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrAs | hard_negative | false | null | 0 | 0.01342 | -0.172192 | true | [
"metallic"
] | null |
mp-568630 | [
"Ru",
"Lu"
] | [
71,
71,
71,
71,
44,
44,
44,
44,
44,
44,
44,
44
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4327152967453003
],
[
0.6666666865348816,
0.3333333432674408,
0.5672847032546997
],
[
0.6666666865348816,
0.3333333432674408,
0.9327152967453003
],
[
0.3333333432674408,
0.6666666865348816,
0.06728468835353851
... | {
"a": 5.171590328216553,
"b": 5.171590328216553,
"c": 8.800297737121582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LuRu2 | hard_negative | false | null | 0 | 0 | -0.402138 | true | [
"metallic"
] | null |
mp-568636 | [
"Ti",
"Cr"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8435430526733398
],
[
0,
0,
0.09487635642290115
],
[
0,
0,
0.9051236510276794
],
[
0.6666666865348816,
0.3333333432674408,
0.15645697712898254
],
[
0,
0,
0.5948763489723206
],
[
0.66666668... | {
"a": 4.841014385223389,
"b": 4.841014385223389,
"c": 15.683837890625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiCr2 | hard_negative | false | null | 0 | 0.091316 | 0.091316 | true | [
"metallic"
] | null |
mp-568820 | [
"Co",
"Pu"
] | [
94,
94,
94,
94,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3740450143814087,
0.04443199932575226,
0.75
],
[
0,
0.5,
0.5
],
[
0.955568015575... | {
"a": 8.289450645446777,
"b": 8.289450645446777,
"c": 8.08132553100586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pu2Co17 | hard_negative | false | null | 0 | 0.326371 | 0.294884 | true | [
"metallic"
] | null |
mp-568901 | [
"Fe",
"Nb"
] | [
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.933054506778717
],
[
0.3333333432674408,
0.6666666865348816,
0.06694550067186356
],
[
0.3333333432674408,
0.6666666865348816,
0.43305450677871704
],
[
0.6666666865348816,
0.3333333432674408,
0.566945493221283
]... | {
"a": 4.776928424835205,
"b": 4.776928424835205,
"c": 8.077604293823242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbFe2 | hard_negative | false | null | 0 | 0.092199 | -0.042595 | true | [
"metallic"
] | null |
mp-569037 | [
"H",
"Y"
] | [
39,
39,
39,
39,
39,
39,
1,
1,
1,
1
] | 10 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9115480780601501
],
[
0.6666666865348816,
0.3333333432674408,
0.41154807806015015
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5884519219398499
],
[
0.6... | {
"a": 3.700984477996826,
"b": 3.700984477996826,
"c": 17.45252227783203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3H2 | hard_negative | false | null | 0 | 0.018507 | -0.461271 | true | [
"metallic"
] | null |
mp-569095 | [
"Rb",
"Bi"
] | [
37,
37,
37,
37,
37,
37,
83,
83
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9184152483940125
],
[
0.6666666865348816,
0.3333333432674408,
0.41841524839401245
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.08158475160598755
],
[
0,
0,
0.75
],
[
0.33... | {
"a": 6.482137680053711,
"b": 6.482137680053711,
"c": 11.478578567504883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Rb3Bi | hard_negative | false | null | 0 | 0 | -0.319146 | true | [
"metallic"
] | null |
mp-569170 | [
"Ca",
"Te"
] | [
20,
20,
52,
52
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 4.458904266357422,
"b": 4.458904266357422,
"c": 7.654409408569336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaTe | general_inorganic | false | null | 1.6323 | 0.034405 | -1.883109 | false | null | null |
mp-569220 | [
"Ru",
"Er"
] | [
68,
68,
68,
68,
44,
44,
44,
44,
44,
44,
44,
44
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.43272528052330017
],
[
0.6666666865348816,
0.3333333432674408,
0.5672747492790222
],
[
0.6666666865348816,
0.3333333432674408,
0.9327252507209778
],
[
0.3333333432674408,
0.6666666865348816,
0.06727472692728043
... | {
"a": 5.1997151374816895,
"b": 5.1997151374816895,
"c": 8.869483947753906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErRu2 | hard_negative | false | null | 0 | 0 | -0.36259 | true | [
"metallic"
] | null |
mp-569265 | [
"Mg",
"Pt"
] | [
12,
12,
12,
12,
12,
12,
78,
78
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.42364469170570374
],
[
0.3333333432674408,
0.6666666865348816,
0.9236446619033813
],
[
0.6666666865348816,
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],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.33... | {
"a": 4.58684778213501,
"b": 4.58684778213501,
"c": 8.293623924255371,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Pt | hard_negative | false | null | 0 | 0.018898 | -0.542865 | true | [
"metallic"
] | null |
mp-569334 | [
"Mn",
"Nd"
] | [
60,
60,
60,
60,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5578290224075317
],
[
0.3333333432674408,
0.6666666865348816,
0.44217100739479065
],
[
0.6666666865348816,
0.3333333432674408,
0.9421709775924683
],
[
0.3333333432674408,
0.6666666865348816,
0.05782900005578995
... | {
"a": 5.548051834106445,
"b": 5.548051834106445,
"c": 8.367762565612793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NdMn2 | hard_negative | false | null | 0 | 0.436392 | 0.436392 | true | [
"metallic"
] | null |
mp-569446 | [
"Ni",
"Pb"
] | [
28,
28,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 4.15361213684082,
"b": 4.15361213684082,
"c": 5.189701080322266,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiPb | hard_negative | false | null | 0 | 0.087368 | 0.087368 | true | [
"metallic"
] | null |
mp-569518 | [
"Zn",
"U"
] | [
92,
92,
92,
92,
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,
30,
30,
30,
30,
30
] | 38 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3723263144493103,
0.32958123087882996,
0.25
],
[
0.3723263144493103,
0.04274506866931915,
... | {
"a": 8.873089790344238,
"b": 8.873089790344238,
"c": 8.61601734161377,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | U2Zn17 | hard_negative | false | null | 0 | 0.002448 | -0.062376 | true | [
"metallic"
] | null |
mp-569624 | [
"Cr",
"Hf"
] | [
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
24,
24
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4397793710231781
],
[
0.6666666865348816,
0.3333333432674408,
0.5602205991744995
],
[
0.6666666865348816,
0.3333333432674408,
0.9397794008255005
],
[
0.3333333432674408,
0.6666666865348816,
0.0602206215262413
]... | {
"a": 5.020877838134766,
"b": 5.020877838134766,
"c": 8.037705421447754,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfCr2 | hard_negative | false | null | 0 | 0.103055 | 0.103055 | true | [
"metallic"
] | null |
mp-569630 | [
"Nd",
"Os"
] | [
60,
60,
60,
60,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4352956712245941
],
[
0.6666666865348816,
0.3333333432674408,
0.5647042989730835
],
[
0.6666666865348816,
0.3333333432674408,
0.9352957010269165
],
[
0.3333333432674408,
0.6666666865348816,
0.06470432132482529
... | {
"a": 5.334926128387451,
"b": 5.334926128387451,
"c": 9.146690368652344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NdOs2 | hard_negative | false | null | 0 | 0 | -0.168142 | true | [
"metallic"
] | null |
mp-569638 | [
"Co",
"Dy"
] | [
66,
66,
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.75
],
[
0.6237980127334595,
0.952659010887146,
0.25
],
[
0.6711390018463135,
0.6237980127334595,
0... | {
"a": 8.2998685836792,
"b": 8.2998685836792,
"c": 8.10510540008545,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Dy2Co17 | hard_negative | false | null | 0 | 0.000984 | -0.07373 | true | [
"metallic"
] | null |
mp-569744 | [
"Al",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8244301676750183
],
[
0,
0,
0.08321767300367355
],
[
0,
0,
0.9167823195457458
],
[
0.6666666865348816,
0.3333333432674408,
0.1755698174238205
],
[
0,
0,
0.5832176804542542
],
[
0.666666686... | {
"a": 5.582249164581299,
"b": 5.582249164581299,
"c": 16.950523376464844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | UAl2 | hard_negative | false | null | 0 | 0 | -0.27974 | true | [
"metallic"
] | null |
mp-569792 | [
"Cu",
"Bi"
] | [
29,
29,
83,
83
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 4.375781536102295,
"b": 4.375781536102295,
"c": 5.135279655456543,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CuBi | hard_negative | false | null | 0 | 0.149743 | 0.149743 | true | [
"metallic"
] | null |
mp-569803 | [
"B",
"W"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
74,
74,
74,
74
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.523280680179596
],
[
0.6666666865348816,
0.3333333432674408,
0.47671931982040405
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.976719319820404
],
[
0.6666666865348816,
0.3333333432674... | {
"a": 3.0151548385620117,
"b": 3.0151548385620117,
"c": 13.956710815429688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | B2W | hard_negative | false | null | 0 | 0 | -0.320739 | true | [
"metallic"
] | null |
mp-569866 | [
"K",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19
] | 26 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.47700101137161255
],
[
0.3333333432674408,
0.6666666865348816,
0.6783844232559204
],
[
0.6666666865348816,
0.3333333432674408,
0.1783844530582428
],
[
0.6666666865348816,
0.3333333432674408,
0.3216155469417572
... | {
"a": 9.237492561340332,
"b": 9.237492561340332,
"c": 34.398101806640625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cs6K7 | hard_negative | false | null | 0 | 0.006985 | 0.006985 | true | [
"metallic"
] | null |
mp-569940 | [
"K",
"Bi"
] | [
19,
19,
19,
19,
19,
19,
83,
83
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9181258678436279
],
[
0.6666666865348816,
0.3333333432674408,
0.4181258976459503
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.08187410980463028
],
[
0,
0,
0.75
],
[
0.333... | {
"a": 6.179352760314941,
"b": 6.179352760314941,
"c": 10.974465370178223,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | K3Bi | hard_negative | false | null | 0.0369 | 0.000442 | -0.500781 | false | null | null |
mp-569945 | [
"Ni",
"Tb"
] | [
65,
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.331373006105423,
0.1656865030527115,
0.020591000095009804
],
[
0.8343135118484497,
0.1656865... | {
"a": 8.273551940917969,
"b": 8.273551940917969,
"c": 8.006876945495605,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tb2Ni17 | hard_negative | false | null | 0 | 0.006024 | -0.198731 | true | [
"metallic"
] | null |
mp-569979 | [
"Zr",
"Ru"
] | [
40,
40,
40,
40,
44,
44,
44,
44,
44,
44,
44,
44
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9323722124099731
],
[
0.3333333432674408,
0.6666666865348816,
0.06762777268886566
],
[
0.3333333432674408,
0.6666666865348816,
0.43237224221229553
],
[
0.6666666865348816,
0.3333333432674408,
0.5676277875900269
... | {
"a": 5.145601749420166,
"b": 5.145601749420166,
"c": 8.576725959777832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrRu2 | hard_negative | false | null | 0 | 0.08155 | -0.411029 | true | [
"metallic"
] | null |
mp-569981 | [
"Al",
"Dy"
] | [
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0.1834188848733902,
0.816581130027771,
0.75
],
[
0.6331622004508972,
0.816581130027771,
0.75
... | {
"a": 6.081513404846191,
"b": 6.081513404846191,
"c": 9.513276100158691,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | DyAl3 | hard_negative | false | null | 0 | 0.010281 | -0.47028 | true | [
"metallic"
] | null |
mp-570007 | [
"Sm",
"Os"
] | [
62,
62,
62,
62,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4350997805595398
],
[
0.6666666865348816,
0.3333333432674408,
0.5649002194404602
],
[
0.6666666865348816,
0.3333333432674408,
0.9350997805595398
],
[
0.3333333432674408,
0.6666666865348816,
0.0649002268910408
]... | {
"a": 5.309272289276123,
"b": 5.309272289276123,
"c": 9.064127922058105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SmOs2 | hard_negative | false | null | 0 | 0 | -0.254123 | true | [
"metallic"
] | null |
mp-570050 | [
"Sn",
"Yb"
] | [
70,
70,
70,
70,
50,
50
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75... | {
"a": 5.266266822814941,
"b": 5.266266822814941,
"c": 6.4386420249938965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb2Sn | hard_negative | false | null | 0 | 0.054901 | -0.585191 | true | [
"metallic"
] | null |
mp-570071 | [
"Zn",
"Dy"
] | [
66,
66,
66,
66,
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,
30,
30,
30,
30,
30
] | 38 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.039602041244506836,
0.6712378263473511,
0.25
],
[
0.9603979587554932,
0.6316357851028442,
... | {
"a": 8.84631061553955,
"b": 8.84631061553955,
"c": 8.65683364868164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Dy2Zn17 | hard_negative | false | null | 0 | 0.002822 | -0.271812 | true | [
"metallic"
] | null |
mp-570184 | [
"Pd",
"Th"
] | [
90,
90,
90,
90,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0.17430351674556732,
0.8256964683532715,
0.75
],
[
0.651392936706543,
0.8256964683532715,
0.75... | {
"a": 5.887627601623535,
"b": 5.887627601623535,
"c": 9.898523330688477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThPd3 | hard_negative | false | null | 0 | 0 | -0.94861 | true | [
"metallic"
] | null |
mp-570430 | [
"Co",
"Ta"
] | [
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5580661296844482
],
[
0.3333333432674408,
0.6666666865348816,
0.44193387031555176
],
[
0.6666666865348816,
0.3333333432674408,
0.9419338703155518
],
[
0.3333333432674408,
0.6666666865348816,
0.05806611850857735
... | {
"a": 4.786391735076904,
"b": 4.786391735076904,
"c": 7.759737014770508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaCo2 | hard_negative | false | null | 0 | 0.045713 | -0.193378 | true | [
"metallic"
] | null |
mp-570463 | [
"Co",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3441779911518097
],
[
0,
0,
0.5923659801483154
],
[
0.3333333432674408,
0.6666666865348816,
0.6558219790458679
],
[
0,
0,
0.4076339900493622
],
[
0,
0,
0.09236600250005722
],
[
0,
0,
... | {
"a": 4.752403736114502,
"b": 4.752403736114502,
"c": 15.4753999710083,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaCo2 | hard_negative | false | null | 0 | 0.039506 | -0.199586 | true | [
"metallic"
] | null |
mp-570466 | [
"Li",
"Ca"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
20,
20,
20,
20
] | 12 | 2 | [
[
0.3354896605014801,
0.16774483025074005,
0.75
],
[
0.16774483025074005,
0.8322551846504211,
0.25
],
[
0.16774483025074005,
0.3354896605014801,
0.25
],
[
0.8322551846504211,
0.6645103693008423,
0.75
],
[
0.8322551846504211,
0.16774483025074005... | {
"a": 6.193269729614258,
"b": 6.193269729614258,
"c": 10.1837158203125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li2Ca | hard_negative | true | 8 | 0 | 0 | -0.019342 | true | [
"li",
"metallic"
] | null |
mp-570571 | [
"Mg",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8425112962722778
],
[
0,
0,
0.0906667411327362
],
[
0,
0,
0.9093332886695862
],
[
0.6666666865348816,
0.3333333432674408,
0.15748870372772217
],
[
0,
0,
0.5906667113304138
],
[
0.666666686... | {
"a": 6.080802917480469,
"b": 6.080802917480469,
"c": 19.47032928466797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThMg2 | hard_negative | false | null | 0 | 0.040944 | 0.040944 | true | [
"metallic"
] | null |
mp-570596 | [
"Ni",
"Nd"
] | [
60,
60,
60,
60,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.1661199927330017,
0.3322399854660034,
0.98... | {
"a": 8.32334041595459,
"b": 8.32334041595459,
"c": 8.066672325134277,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Nd2Ni17 | hard_negative | false | null | 0 | 0.011813 | -0.162365 | true | [
"metallic"
] | null |
mp-570604 | [
"N",
"Ta"
] | [
73,
73,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.9217700958251953,
"b": 2.9217700958251953,
"c": 5.916514873504639,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaN | hard_negative | false | null | 0 | 0.242491 | -1.116215 | true | [
"metallic"
] | null |
mp-570608 | [
"Cr",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8440664410591125
],
[
0,
0,
0.09470968693494797
],
[
0.6666666865348816,
0.3333333432674408,
0.15593357384204865
],
[
0,
0,
0.9052903056144714
],
[
0,
0,
0.5947096943855286
],
[
0,
0,
... | {
"a": 5.032663345336914,
"b": 5.032663345336914,
"c": 16.267507553100586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrCr2 | hard_negative | false | null | 0 | 0.004494 | 0.004494 | true | [
"metallic"
] | null |
mp-570670 | [
"Y",
"Os"
] | [
39,
39,
39,
39,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.43434908986091614
],
[
0.6666666865348816,
0.3333333432674408,
0.5656509399414062
],
[
0.6666666865348816,
0.3333333432674408,
0.9343490600585938
],
[
0.3333333432674408,
0.6666666865348816,
0.06565091758966446
... | {
"a": 5.277530193328857,
"b": 5.277530193328857,
"c": 8.931291580200195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YOs2 | hard_negative | false | null | 0 | 0 | -0.363714 | true | [
"metallic"
] | null |
mp-570684 | [
"Zr",
"Os"
] | [
40,
40,
40,
40,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0668579712510109
],
[
0.3333333432674408,
0.6666666865348816,
0.4331420361995697
],
[
0.6666666865348816,
0.3333333432674408,
0.5668579936027527
],
[
0.6666666865348816,
0.3333333432674408,
0.9331420063972473
]... | {
"a": 5.208746433258057,
"b": 5.208746433258057,
"c": 8.588382720947266,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrOs2 | hard_negative | false | null | 0 | 0 | -0.453047 | true | [
"metallic"
] | null |
mp-570718 | [
"Co",
"Y"
] | [
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.75
],
[
0.6248369812965393,
0.9541630148887634,
0.25
],
[
0.6706740260124207,
0.6248369812965393,
... | {
"a": 8.322227478027344,
"b": 8.322227478027344,
"c": 8.144067764282227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y2Co17 | hard_negative | false | null | 0 | 0.001918 | -0.065374 | true | [
"metallic"
] | null |
mp-570786 | [
"Na",
"K"
] | [
19,
19,
19,
19,
11,
11,
11,
11,
11,
11,
11,
11
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.937828004360199
],
[
0.3333333432674408,
0.6666666865348816,
0.43782803416252136
],
[
0.3333333432674408,
0.6666666865348816,
0.062171969562768936
],
[
0.6666666865348816,
0.3333333432674408,
0.562171995639801
... | {
"a": 7.388784885406494,
"b": 7.388784885406494,
"c": 12.42137622833252,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KNa2 | hard_negative | false | null | 0 | 0.002902 | 0.002902 | true | [
"metallic"
] | null |
mp-570904 | [
"Ni",
"Ga"
] | [
31,
31,
28,
28,
28,
28
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5... | {
"a": 3.9941446781158447,
"b": 3.9941446781158447,
"c": 4.963842391967773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GaNi2 | hard_negative | false | null | 0 | 0.032139 | -0.300521 | true | [
"metallic"
] | null |
mp-570923 | [
"Y",
"Re"
] | [
39,
39,
39,
39,
75,
75,
75,
75,
75,
75,
75,
75
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4374884366989136
],
[
0.6666666865348816,
0.3333333432674408,
0.5625115633010864
],
[
0.6666666865348816,
0.3333333432674408,
0.9374884366989136
],
[
0.3333333432674408,
0.6666666865348816,
0.06251157075166702
... | {
"a": 5.412264823913574,
"b": 5.412264823913574,
"c": 8.821375846862793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YRe2 | hard_negative | false | null | 0 | 0 | -0.255499 | true | [
"metallic"
] | null |
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