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-1226007 | [
"Co",
"Ir"
] | [
27,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.674639940261841,
"b": 2.674639940261841,
"c": 4.102520942687988,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CoIr | hard_negative | false | null | 0 | 0.024337 | 0.024337 | true | [
"metallic"
] | null |
mp-1226032 | [
"Co",
"Sn"
] | [
27,
27,
27,
50,
50
] | 5 | 2 | [
[
0,
0,
0.7463570237159729
],
[
0,
0,
0.2536430060863495
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 4.222991943359375,
"b": 4.222991943359375,
"c": 5.066854000091553,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Co3Sn2 | hard_negative | false | null | 0 | 0.135688 | 0.058984 | true | [
"metallic"
] | null |
mp-1226096 | [
"Co",
"Ge"
] | [
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32
] | 11 | 2 | [
[
0,
0,
0.8816856741905212
],
[
0,
0,
0.370949387550354
],
[
0,
0,
0.11831433326005936
],
[
0,
0,
0.629050612449646
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.767678081989... | {
"a": 3.949479103088379,
"b": 3.949479103088379,
"c": 9.952096939086914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Co7Ge4 | hard_negative | false | null | 0 | 0.07388 | 0.021172 | true | [
"metallic"
] | null |
mp-1226170 | [
"Cr",
"Rh"
] | [
24,
45
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.6729576587677,
"b": 2.6729576587677,
"c": 4.219386100769043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CrRh | hard_negative | false | null | 0 | 0.076188 | -0.021948 | true | [
"metallic"
] | null |
mp-1226177 | [
"Cr",
"Ru"
] | [
24,
44
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.663747549057007,
"b": 2.663747549057007,
"c": 4.218013763427734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CrRu | hard_negative | false | null | 0 | 0.129686 | 0.129686 | true | [
"metallic"
] | null |
mp-1226209 | [
"Cr",
"Co"
] | [
24,
27,
27,
27
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24929599463939667
],
[
0.3333333432674408,
0.6666666865348816,
0.7507039904594421
]
] | {
"a": 2.504347324371338,
"b": 2.504347324371338,
"c": 8.000118255615234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CrCo3 | hard_negative | false | null | 0 | 0.084143 | 0.084143 | true | [
"metallic"
] | null |
mp-1226229 | [
"Cr",
"Ir"
] | [
24,
77
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.6675331592559814,
"b": 2.6675331592559814,
"c": 4.199743270874023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CrIr | hard_negative | false | null | 0 | 0.179436 | 0.007127 | true | [
"metallic"
] | null |
mp-1226422 | [
"Co",
"Rh"
] | [
27,
27,
27,
45
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7605355381965637
],
[
0.3333333432674408,
0.6666666865348816,
0.23946447670459747
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.5770511627197266,
"b": 2.5770511627197266,
"c": 8.137114524841309,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Co3Rh | hard_negative | false | null | 0 | 0.051148 | 0.051148 | true | [
"metallic"
] | null |
mp-1226436 | [
"Co",
"Pt"
] | [
27,
27,
27,
78
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2672080099582672
],
[
0.6666666865348816,
0.3333333432674408,
0.7327920198440552
],
[
0,
0,
0
]
] | {
"a": 2.636730670928955,
"b": 2.636730670928955,
"c": 8.29124927520752,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Co3Pt | hard_negative | false | null | 0 | 0.120485 | 0.044748 | true | [
"metallic"
] | null |
mp-1226445 | [
"Co",
"Ge"
] | [
27,
27,
27,
32,
32
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.24226978421211243
],
[
0.6666666865348816,
0.3333333432674408,
0.7577301859855652
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.9024007320404053,
"b": 3.9024007320404053,
"c": 4.840320110321045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Co3Ge2 | hard_negative | false | null | 0 | 0.057924 | -0.000055 | true | [
"metallic"
] | null |
mp-1226447 | [
"Co",
"Ir"
] | [
27,
27,
27,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7616215348243713
],
[
0.6666666865348816,
0.3333333432674408,
0.23837849497795105
],
[
0,
0,
0.5
]
] | {
"a": 2.6087875366210938,
"b": 2.6087875366210938,
"c": 8.126813888549805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Co3Ir | hard_negative | false | null | 0 | 0.059586 | 0.059586 | true | [
"metallic"
] | null |
mp-1226451 | [
"Co",
"Mo"
] | [
27,
27,
27,
42
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.26401999592781067
],
[
0.3333333432674408,
0.6666666865348816,
0.7359799742698669
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.6271395683288574,
"b": 2.6271395683288574,
"c": 8.239245414733887,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Co3Mo | hard_negative | false | null | 0 | 0.338272 | 0.338272 | true | [
"metallic"
] | null |
mp-1226533 | [
"Y",
"Ce"
] | [
58,
39
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.5180699825286865,
"b": 3.5180699825286865,
"c": 5.781521797180176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeY | hard_negative | false | null | 0 | 0.109473 | 0.109473 | true | [
"metallic"
] | null |
mp-1226559 | [
"Co",
"Ni"
] | [
27,
27,
27,
28
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25098299980163574
],
[
0.6666666865348816,
0.3333333432674408,
0.7490170001983643
],
[
0,
0,
0
]
] | {
"a": 2.4669861793518066,
"b": 2.4669861793518066,
"c": 8.063675880432129,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Co3Ni | hard_negative | false | null | 0 | 0.023979 | 0.000765 | true | [
"metallic"
] | null |
mp-1226617 | [
"Ce",
"Er"
] | [
58,
68
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.4979746341705322,
"b": 3.4979746341705322,
"c": 5.746580123901367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeEr | hard_negative | false | null | 0 | 0.097441 | 0.097441 | true | [
"metallic"
] | null |
mp-1226718 | [
"Cd",
"Au"
] | [
48,
79
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.09033203125,
"b": 3.09033203125,
"c": 4.601282119750977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CdAu | hard_negative | false | null | 0 | 0.081566 | -0.129436 | true | [
"metallic"
] | null |
mp-1226802 | [
"Y",
"Ce"
] | [
58,
58,
58,
39
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.7560099959373474
],
[
0,
0,
0.2439900040626526
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.447629928588867,
"b": 3.447629928588867,
"c": 11.213172912597656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ce3Y | hard_negative | false | null | 0 | 0.073534 | 0.073534 | true | [
"metallic"
] | null |
mp-1226878 | [
"Cd",
"Hg"
] | [
48,
48,
48,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7547883987426758
],
[
0.3333333432674408,
0.6666666865348816,
0.2452116310596466
],
[
0,
0,
0.5
]
] | {
"a": 3.066293954849243,
"b": 3.066293954849243,
"c": 11.015888214111328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Cd3Hg | hard_negative | false | null | 0 | 0.039806 | 0.039806 | true | [
"metallic"
] | null |
mp-1226933 | [
"Ag",
"Cd"
] | [
48,
48,
48,
47
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2378099411725998
],
[
0.6666666865348816,
0.3333333432674408,
0.762190043926239
],
[
0,
0,
0
]
] | {
"a": 3.1050140857696533,
"b": 3.1050140857696533,
"c": 9.646340370178223,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Cd3Ag | hard_negative | false | null | 0 | 0.014126 | -0.020846 | true | [
"metallic"
] | null |
mp-1227326 | [
"Pb",
"Bi"
] | [
83,
82
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.4885241985321045,
"b": 3.4885241985321045,
"c": 5.915808200836182,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BiPb | hard_negative | false | null | 0 | 0.084653 | 0.084653 | true | [
"metallic"
] | null |
mp-1227382 | [
"Be",
"Ru"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
44,
44
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6561229825019836
],
[
0.3333333432674408,
0.6666666865348816,
0.34387698769569397
],
[
0.5002319812774658,
0.4997679889202118,
0.8167880177497864
],
[
0.5002319812774658,
0.00046400001156143844,
0.816788017749786... | {
"a": 4.162472248077393,
"b": 4.162472248077393,
"c": 10.978730201721191,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Be8Ru | hard_negative | false | null | 0 | 0.092961 | -0.112924 | true | [
"metallic"
] | null |
mp-1227388 | [
"Pd",
"Bi"
] | [
83,
83,
83,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7254989743232727
],
[
0.3333333432674408,
0.6666666865348816,
0.2745009958744049
],
[
0.6666666865348816,
0.3333333432674408,
0.6178579926490784
],
[
0.6666666865348816,
0.333333343267440... | {
"a": 4.2598724365234375,
"b": 4.2598724365234375,
"c": 11.18807315826416,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Bi3Pd5 | hard_negative | false | null | 0 | 0.100788 | -0.170395 | true | [
"metallic"
] | null |
mp-1228287 | [
"Cd",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 38 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6681768298149109,
0.8340884447097778,
0.5
],
[
0.16591158509254456,
0.8340884447097778,
0.5
],
[
0.16591158509254456,
0.3318231701850891,
0.5
],
[
0.6666666865348816,
... | {
"a": 10.662437438964844,
"b": 10.662437438964844,
"c": 10.444816589355469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ba7Cd31 | hard_negative | false | null | 0 | 0 | -0.206004 | true | [
"metallic"
] | null |
mp-1228441 | [
"Ba",
"Hg"
] | [
56,
56,
56,
56,
56,
56,
56,
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
] | 38 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0
],
[
0.8336122035980225,
0.6672244071960449,
0.5
],
[
0.3327755630016327,
0.16638778150081635,
0.5
],
[
0.8336122035980225,
0.16638778150081635,
0.5
],
[
0.3333333432674408,
... | {
"a": 10.96999454498291,
"b": 10.96999454498291,
"c": 10.444016456604004,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ba7Hg31 | hard_negative | false | null | 0.017 | 0.015649 | -0.319534 | false | null | null |
mp-1228623 | [
"B",
"C"
] | [
5,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.684797763824463,
"b": 2.684797763824463,
"c": 6.885161876678467,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BC | hard_negative | false | null | 0 | 0.660082 | 0.578475 | true | [
"metallic"
] | null |
mp-1228730 | [
"B",
"Mo"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42,
42
] | 31 | 2 | [
[
0.9993476867675781,
0.3339523375034332,
0.11805400252342224
],
[
0.9994146823883057,
0.33513733744621277,
0.627668023109436
],
[
0.6660476922988892,
0.6653953194618225,
0.11805400252342224
],
[
0.6648626923561096,
0.6642773151397705,
0.627668023109436
... | {
"a": 5.234972953796387,
"b": 5.234972953796387,
"c": 12.260307312011719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | B24Mo7 | hard_negative | false | null | 0 | 0.152067 | -0.151851 | true | [
"metallic"
] | null |
mp-1228901 | [
"Al",
"Ag"
] | [
13,
47
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.926386594772339,
"b": 2.926386594772339,
"c": 4.4276041984558105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AlAg | hard_negative | false | null | 0 | 0.01833 | -0.029986 | true | [
"metallic"
] | null |
mp-1229105 | [
"Ag",
"Sb"
] | [
47,
47,
47,
51
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.26447799801826477
],
[
0.3333333432674408,
0.6666666865348816,
0.7355219721794128
],
[
0,
0,
0
]
] | {
"a": 3.1431918144226074,
"b": 3.1431918144226074,
"c": 9.615560531616211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ag3Sb | hard_negative | false | null | 0 | 0.087365 | 0.087365 | true | [
"metallic"
] | null |
mp-1229107 | [
"Ag",
"Sn"
] | [
47,
47,
47,
50
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2612220048904419
],
[
0.6666666865348816,
0.3333333432674408,
0.7387779951095581
],
[
0,
0,
0
]
] | {
"a": 3.1109354496002197,
"b": 3.1109354496002197,
"c": 9.678593635559082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ag3Sn | hard_negative | false | null | 0 | 0.100666 | 0.100666 | true | [
"metallic"
] | null |
mp-1229108 | [
"Ge",
"Ag"
] | [
47,
47,
47,
32
] | 4 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7488240003585815
],
[
0.3333333432674408,
0.6666666865348816,
0.25117599964141846
],
[
0,
0,
0.5
]
] | {
"a": 2.9889628887176514,
"b": 2.9889628887176514,
"c": 9.487541198730469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ag3Ge | hard_negative | false | null | 0 | 0.083776 | 0.083776 | true | [
"metallic"
] | null |
mp-1229111 | [
"Ag",
"Bi"
] | [
47,
47,
47,
83
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.27226999402046204
],
[
0.3333333432674408,
0.6666666865348816,
0.7277299761772156
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.2562432289123535,
"b": 3.2562432289123535,
"c": 9.633532524108887,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ag3Bi | hard_negative | false | null | 0 | 0.146643 | 0.146643 | true | [
"metallic"
] | null |
mp-1229123 | [
"Ag",
"Pb"
] | [
47,
47,
47,
82
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.2678459882736206
],
[
0,
0,
0.7321540117263794
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.246735095977783,
"b": 3.246735095977783,
"c": 9.48983097076416,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ag3Pb | hard_negative | false | null | 0 | 0.142148 | 0.142148 | true | [
"metallic"
] | null |
mp-1238773 | [
"O",
"Mn"
] | [
25,
8
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0
]
] | {
"a": 3.471526861190796,
"b": 3.471526861190796,
"c": 4.807558536529541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MnO | hard_negative | false | null | 0 | 0.415679 | -1.61689 | true | [
"oxide",
"metallic"
] | null |
mp-1250261 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54 | 2 | [
[
0.6666670441627502,
0.5714890360832214,
0.7028272747993469
],
[
0.42851096391677856,
0.09517797827720642,
0.7028272747993469
],
[
0.904822051525116,
0.33333298563957214,
0.7028272747993469
],
[
0.6666670441627502,
0.5714890360832214,
0.2971727252006531
... | {
"a": 13.034272193908691,
"b": 13.034272193908691,
"c": 7.596829414367676,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SiO2 | general_inorganic | false | null | 5.7371 | 0.021405 | -3.251427 | false | [
"oxide",
"silicate"
] | null |
mp-13036 | [
"N",
"Mo"
] | [
42,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.8858437538146973,
"b": 2.8858437538146973,
"c": 2.8560800552368164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MoN | hard_negative | false | null | 0 | 0.089435 | -0.456786 | true | [
"metallic"
] | null |
mp-1382591 | [
"V",
"Pa"
] | [
91,
23
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.061213970184326,
"b": 3.061213970184326,
"c": 4.699088096618652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PaV | hard_negative | false | null | 0 | 0.412406 | 0.412406 | true | [
"metallic"
] | null |
mp-1459 | [
"N",
"Ta"
] | [
73,
7
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.9399421215057373,
"b": 2.9399421215057373,
"c": 2.8901751041412354,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TaN | hard_negative | false | null | 0 | 0.020642 | -1.338064 | true | [
"metallic"
] | null |
mp-1539 | [
"Zr",
"Te"
] | [
40,
52
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.807750940322876,
"b": 3.807750940322876,
"c": 3.866831064224243,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZrTe | hard_negative | false | null | 0 | 0 | -1.042867 | true | [
"metallic"
] | null |
mp-1572 | [
"Ga",
"Se"
] | [
31,
31,
31,
31,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0.07392212748527527
],
[
0,
0,
0.9260778427124023
],
[
0.6666666865348816,
0.3333333432674408,
0.4261259436607361
],
[
0.6666666865348816,
0.3333333432674408,
0.5738740563392639
],
[
0.6666666865348816,
0.3333333432674408,
0.8561745... | {
"a": 3.7734367847442627,
"b": 3.7734367847442627,
"c": 16.52079200744629,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | GaSe | general_inorganic | false | null | 1.2406 | 0.000281 | -0.689737 | false | null | null |
mp-1874 | [
"S",
"Nb"
] | [
41,
16,
16
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.6054215431213379
],
[
0,
0,
0.3945784568786621
]
] | {
"a": 3.3717234134674072,
"b": 3.3717234134674072,
"c": 14.814491271972656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NbS2 | hard_negative | false | null | 0 | 0.018739 | -1.329801 | true | [
"sulfide",
"metallic"
] | null |
mp-1894 | [
"C",
"W"
] | [
74,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.9165945053100586,
"b": 2.9165945053100586,
"c": 2.8394358158111572,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | WC | hard_negative | false | null | 0 | 0 | -0.153541 | true | [
"metallic"
] | null |
mp-219 | [
"P",
"Mo"
] | [
42,
15
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.234755039215088,
"b": 3.234755039215088,
"c": 3.182278871536255,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MoP | hard_negative | false | null | 0 | 0 | -0.696002 | true | [
"metallic"
] | null |
mp-22210 | [
"Co",
"As"
] | [
27,
27,
33
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 3.9156007766723633,
"b": 3.9156007766723633,
"c": 2.760495901107788,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Co2As | hard_negative | false | null | 0 | 0.253308 | 0.108249 | true | [
"metallic"
] | null |
mp-2243 | [
"S",
"Nb"
] | [
41,
16
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.3185503482818604,
"b": 3.3185503482818604,
"c": 3.324295997619629,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NbS | hard_negative | false | null | 0 | 0.082792 | -1.135424 | true | [
"sulfide",
"metallic"
] | null |
mp-2305 | [
"C",
"Mo"
] | [
42,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.9119913578033447,
"b": 2.9119913578033447,
"c": 2.820378065109253,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MoC | hard_negative | false | null | 0 | 0 | -0.160418 | true | [
"metallic"
] | null |
mp-2352722 | [
"O",
"Al"
] | [
13,
13,
8,
8,
8
] | 5 | 2 | [
[
0,
0,
0.14999233186244965
],
[
0,
0,
0.8500076532363892
],
[
0.3333333432674408,
0.6666666865348816,
0.2223169207572937
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7776830792427063
]
] | {
"a": 2.8843250274658203,
"b": 2.8843250274658203,
"c": 9.33675479888916,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Al2O3 | general_inorganic | false | null | 4.7728 | 0.197248 | -3.229303 | false | [
"oxide"
] | null |
mp-2634 | [
"N",
"Nb"
] | [
41,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.972047805786133,
"b": 2.972047805786133,
"c": 2.899674892425537,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NbN | hard_negative | false | null | 0 | 0 | -1.246791 | true | [
"metallic"
] | null |
mp-2646987 | [
"O",
"In"
] | [
49,
49,
8,
8
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.590021014213562
],
[
0.6666666865348816,
0.3333333432674408,
0.409978985786438
],
[
0,
0,
0.6398670077323914
],
[
0,
0,
0.36013299226760864
]
] | {
"a": 3.453613758087158,
"b": 3.453613758087158,
"c": 15.877099990844727,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | InO | general_inorganic | false | null | 0.4049 | 0.22633 | -1.435393 | false | [
"oxide"
] | null |
mp-2647020 | [
"P",
"Mo"
] | [
42,
15,
15
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.11845400184392929
],
[
0.3333333432674408,
0.6666666865348816,
0.8815460205078125
]
] | {
"a": 2.9830541610717773,
"b": 2.9830541610717773,
"c": 15.3347749710083,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MoP2 | hard_negative | false | null | 0 | 0.568647 | 0.026527 | true | [
"metallic"
] | null |
mp-2744 | [
"Li",
"Pd"
] | [
3,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.776226043701172,
"b": 2.776226043701172,
"c": 4.106216907501221,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiPd | hard_negative | true | 1 | 0 | 0 | -0.416655 | true | [
"li",
"metallic"
] | null |
mp-2771569 | [
"S",
"Cd"
] | [
48,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.26116943359375,
"b": 4.26116943359375,
"c": 5.804172992706299,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CdS | general_inorganic | false | null | 1.4908 | 0.251667 | -0.524941 | false | [
"sulfide"
] | null |
mp-279 | [
"Li",
"Ir"
] | [
3,
77
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.653082847595215,
"b": 2.653082847595215,
"c": 4.355147361755371,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiIr | hard_negative | true | 1 | 0 | 0 | -0.284093 | true | [
"li",
"metallic"
] | null |
mp-561735 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
8,
8,
8
] | 24 | 2 | [
[
0.4438897371292114,
0.2219448685646057,
0.5
],
[
0.4781506061553955,
0.5218493938446045,
0.7824563980102539
],
[
0.7780551314353943,
0.2219448685646057,
0.5
],
[
0.4781506061553955,
0.5218493938446045,
0.2175435870885849
],
[
0.8831712603569031,
... | {
"a": 16.683731079101562,
"b": 16.683731079101562,
"c": 9.321757316589355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Cs7O | hard_negative | false | null | 0 | 0.010468 | -0.448906 | true | [
"oxide",
"metallic"
] | null |
mp-567677 | [
"Ge",
"I"
] | [
32,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22407199442386627
],
[
0.3333333432674408,
0.6666666865348816,
0.7759280204772949
]
] | {
"a": 4.161369800567627,
"b": 4.161369800567627,
"c": 8.56421184539795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | GeI2 | general_inorganic | false | null | 1.965 | 0.11956 | -0.475433 | false | [
"halide"
] | null |
mp-571133 | [
"Se",
"Nb"
] | [
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.248758003115654
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.7512419819831848
],
[
0.3333333432674408,
0.6666666865348816,
0.937665581703186
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 3.4997003078460693,
"b": 3.4997003078460693,
"c": 26.829641342163086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NbSe2 | hard_negative | false | null | 0 | 0.001051 | -0.982393 | true | [
"metallic"
] | null |
mp-571589 | [
"C",
"Mo"
] | [
42,
42,
6
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2535020112991333
],
[
0.3333333432674408,
0.6666666865348816,
0.7464979887008667
],
[
0,
0,
0
]
] | {
"a": 2.8849213123321533,
"b": 2.8849213123321533,
"c": 5.485081195831299,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mo2C | hard_negative | false | null | 0 | 0.658002 | 0.518953 | true | [
"metallic"
] | null |
mp-600561 | [
"Li",
"Rh"
] | [
3,
45
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.6523003578186035,
"b": 2.6523003578186035,
"c": 4.32660436630249,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiRh | hard_negative | true | 1 | 0 | 0 | -0.186006 | true | [
"li",
"metallic"
] | null |
mp-604884 | [
"B",
"N"
] | [
5,
5,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.502225637435913,
"b": 2.502225637435913,
"c": 6.76565408706665,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BN | general_inorganic | false | null | 4.3683 | 0 | -1.412979 | false | null | null |
mp-7142 | [
"C",
"Os"
] | [
76,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.9478683471679688,
"b": 2.9478683471679688,
"c": 2.7302680015563965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | OsC | hard_negative | false | null | 0 | 0.916085 | 0.916085 | true | [
"metallic"
] | null |
mp-755264 | [
"O",
"Ti"
] | [
22,
8
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.8101587295532227,
"b": 2.8101587295532227,
"c": 2.8238487243652344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TiO | hard_negative | false | null | 0 | 0.080866 | -2.82709 | true | [
"oxide",
"metallic"
] | null |
mp-7760 | [
"Al",
"Sn"
] | [
13,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.198105812072754,
"b": 4.198105812072754,
"c": 3.306847095489502,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AlSn | hard_negative | false | null | 0 | 0.20709 | 0.20709 | true | [
"metallic"
] | null |
mp-865430 | [
"Y",
"Te"
] | [
39,
52
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.10909366607666,
"b": 4.10909366607666,
"c": 4.061666011810303,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YTe | hard_negative | false | null | 0 | 0 | -1.510586 | true | [
"metallic"
] | null |
mp-866755 | [
"Li",
"Mg"
] | [
3,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
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[
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0.5
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[
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[
0.46688908338546753,
0.5331109166145325,
0.5
],
[
0.06622183322906494,
0.5331109166145325,
... | {
"a": 15.862096786499023,
"b": 15.862096786499023,
"c": 15.407930374145508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiMg149 | general_inorganic | true | 1 | 0.5707 | 0.008162 | 0.007047 | false | [
"li"
] | null |
mp-867290 | [
"Te",
"Tb"
] | [
65,
52
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0
]
] | {
"a": 4.110125541687012,
"b": 4.110125541687012,
"c": 4.067415714263916,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbTe | hard_negative | false | null | 0 | 0 | -1.549852 | true | [
"metallic"
] | null |
mp-867841 | [
"Ga",
"Tc"
] | [
31,
43
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0
]
] | {
"a": 2.858870506286621,
"b": 2.858870506286621,
"c": 4.076293468475342,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | GaTc | hard_negative | false | null | 0 | 0 | -0.09147 | true | [
"metallic"
] | null |
mp-971875 | [
"Ga",
"U"
] | [
92,
31
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.9112374782562256,
"b": 2.9112374782562256,
"c": 5.316099643707275,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | UGa | hard_negative | false | null | 0 | 0.085706 | -0.172426 | true | [
"metallic"
] | null |
mp-971933 | [
"Y",
"Zr"
] | [
39,
40
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.4235832691192627,
"b": 3.4235832691192627,
"c": 5.402586936950684,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YZr | hard_negative | false | null | 0 | 0.112601 | 0.112601 | true | [
"metallic"
] | null |
mp-972495 | [
"Sn",
"U"
] | [
92,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.1110453605651855,
"b": 3.1110453605651855,
"c": 5.48086404800415,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | USn | hard_negative | false | null | 0 | 0.133042 | 0.042649 | true | [
"metallic"
] | null |
mp-972664 | [
"Sm",
"Th"
] | [
62,
90
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.573650360107422,
"b": 3.573650360107422,
"c": 5.973690032958984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SmTh | hard_negative | false | null | 0 | 0.069257 | 0.069257 | true | [
"metallic"
] | null |
mp-972692 | [
"Sn",
"Pb"
] | [
50,
82
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 3.4540748596191406,
"b": 3.4540748596191406,
"c": 5.639803886413574,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SnPb | hard_negative | false | null | 0 | 0.143132 | 0.143132 | true | [
"metallic"
] | null |
mp-972742 | [
"Br",
"Sm"
] | [
62,
35
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.681044340133667,
"b": 3.681044340133667,
"c": 4.581809997558594,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SmBr | hard_negative | false | null | 0 | 0.120929 | -1.409733 | true | [
"halide",
"metallic"
] | null |
mp-972845 | [
"Si",
"Mo"
] | [
14,
42
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.1335880756378174,
"b": 3.1335880756378174,
"c": 3.523340940475464,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SiMo | hard_negative | false | null | 0 | 0.163163 | -0.264591 | true | [
"metallic"
] | null |
mp-973229 | [
"Sc",
"Nb"
] | [
21,
41
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.0656442642211914,
"b": 3.0656442642211914,
"c": 5.0721940994262695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ScNb | hard_negative | false | null | 0 | 0.186421 | 0.186421 | true | [
"metallic"
] | null |
mp-973245 | [
"K",
"Lu"
] | [
19,
71
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.5920679569244385,
"b": 3.5920679569244385,
"c": 7.103588104248047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | KLu | hard_negative | false | null | 0 | 0.569501 | 0.569501 | true | [
"metallic"
] | null |
mp-973372 | [
"Mg",
"In"
] | [
12,
49,
49,
49,
49,
49
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.6553778052330017
],
[
0.6666666865348816,
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[
0,
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[
0.6666666865348816,
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[
0,
0,... | {
"a": 3.2989373207092285,
"b": 3.2989373207092285,
"c": 16.17464256286621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgIn5 | hard_negative | false | null | 0 | 0.036166 | 0.010829 | true | [
"metallic"
] | null |
mp-973534 | [
"Fe",
"Re"
] | [
26,
75
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.688713550567627,
"b": 2.688713550567627,
"c": 4.139928817749023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | FeRe | hard_negative | false | null | 0 | 0.104908 | 0.097307 | true | [
"metallic"
] | null |
mp-973740 | [
"Mg",
"As"
] | [
12,
33
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.123500347137451,
"b": 4.123500347137451,
"c": 2.962646961212158,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgAs | hard_negative | false | null | 0 | 0.14997 | -0.51692 | true | [
"metallic"
] | null |
mp-973796 | [
"Pm",
"Ho"
] | [
61,
67
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.652503252029419,
"b": 3.652503252029419,
"c": 5.867737293243408,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmHo | hard_negative | false | null | 0 | 0.018552 | 0.018552 | true | [
"metallic"
] | null |
mp-973948 | [
"Li",
"Hf"
] | [
3,
72
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.9596052169799805,
"b": 2.9596052169799805,
"c": 5.462613105773926,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiHf | hard_negative | true | 1 | 0 | 0.321904 | 0.321904 | true | [
"li",
"metallic"
] | null |
mp-974062 | [
"K",
"Tm"
] | [
19,
69
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.5966265201568604,
"b": 3.5966265201568604,
"c": 7.164538860321045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | KTm | hard_negative | false | null | 0 | 0.550622 | 0.550622 | true | [
"metallic"
] | null |
mp-974421 | [
"Ru",
"Ir"
] | [
77,
44
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.7249109745025635,
"b": 2.7249109745025635,
"c": 4.330697536468506,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | IrRu | hard_negative | false | null | 0 | 0.017395 | -0.037188 | true | [
"metallic"
] | null |
mp-974435 | [
"N",
"Re"
] | [
75,
75,
75,
7
] | 4 | 2 | [
[
0,
0,
0.6988802552223206
],
[
0,
0,
0.30111974477767944
],
[
0.3333333432674408,
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0
],
[
0.3333333432674408,
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]
] | {
"a": 2.822280168533325,
"b": 2.822280168533325,
"c": 7.148107528686523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Re3N | hard_negative | false | null | 0 | 0 | -0.088973 | true | [
"metallic"
] | null |
mp-975591 | [
"Nd",
"Hf"
] | [
60,
72
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.3826780319213867,
"b": 3.3826780319213867,
"c": 5.592322826385498,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NdHf | hard_negative | false | null | 0 | 0.287282 | 0.287282 | true | [
"metallic"
] | null |
mp-976031 | [
"Na",
"Ac"
] | [
11,
89
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.8835997581481934,
"b": 3.8835997581481934,
"c": 6.517857074737549,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NaAc | hard_negative | false | null | 0 | 0.176054 | 0.176054 | true | [
"metallic"
] | null |
mp-976292 | [
"Na",
"Cu"
] | [
11,
29
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.836594581604004,
"b": 2.836594581604004,
"c": 4.960375785827637,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NaCu | hard_negative | false | null | 0 | 0.389967 | 0.389967 | true | [
"metallic"
] | null |
mp-976828 | [
"Mg",
"Pb"
] | [
12,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
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[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
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]
] | {
"a": 3.5787811279296875,
"b": 3.5787811279296875,
"c": 10.41310977935791,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgPb3 | hard_negative | false | null | 0 | 0.012109 | -0.001531 | true | [
"metallic"
] | null |
mp-977206 | [
"Na",
"Tm"
] | [
11,
69
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.4327216148376465,
"b": 3.4327216148376465,
"c": 6.219597816467285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NaTm | hard_negative | false | null | 0 | 0.299006 | 0.299006 | true | [
"metallic"
] | null |
mp-978009 | [
"Os",
"Hg"
] | [
80,
76
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.8926877975463867,
"b": 2.8926877975463867,
"c": 4.7796831130981445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HgOs | hard_negative | false | null | 0 | 0.991484 | 0.991484 | true | [
"metallic"
] | null |
mp-978251 | [
"Mg",
"Cs"
] | [
55,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
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[
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0
],
[
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0
],
[
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0
],
[
0.001995830098167062,
0.21376866102218628,
0
],
[
0.2117728292942047,
... | {
"a": 15.950332641601562,
"b": 15.950332641601562,
"c": 15.794102668762207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CsMg149 | hard_negative | false | null | 0 | 0.022719 | 0.022719 | true | [
"metallic"
] | null |
mp-978679 | [
"I",
"Sm"
] | [
62,
53
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.948765993118286,
"b": 3.948765993118286,
"c": 4.577340126037598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SmI | hard_negative | false | null | 0 | 0.042959 | -1.076776 | true | [
"halide",
"metallic"
] | null |
mp-978918 | [
"Zr",
"Tb"
] | [
65,
40
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.3994903564453125,
"b": 3.3994903564453125,
"c": 5.430991172790527,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbZr | hard_negative | false | null | 0 | 0.119045 | 0.119045 | true | [
"metallic"
] | null |
mp-979011 | [
"Zr",
"Tm"
] | [
69,
40
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.391430139541626,
"b": 3.391430139541626,
"c": 5.283779144287109,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TmZr | hard_negative | false | null | 0 | 0.060829 | 0.060829 | true | [
"metallic"
] | null |
mp-979081 | [
"Mg",
"Tm"
] | [
69,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.6758699417114258
],
[
0.6666666865348816,
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],
[
0,
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0
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
... | {
"a": 3.2315545082092285,
"b": 3.2315545082092285,
"c": 15.858498573303223,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TmMg5 | hard_negative | false | null | 0 | 0.059851 | 0.027782 | true | [
"metallic"
] | null |
mp-981458 | [
"Yb",
"Ta"
] | [
70,
73
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.1512436866760254,
"b": 3.1512436866760254,
"c": 5.167115688323975,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YbTa | hard_negative | false | null | 0 | 0.374589 | 0.374589 | true | [
"metallic"
] | null |
mp-982596 | [
"Sc",
"Tb"
] | [
65,
21
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.500324249267578,
"b": 3.500324249267578,
"c": 5.389176845550537,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbSc | hard_negative | false | null | 0 | 0.069014 | 0.069014 | true | [
"metallic"
] | null |
mp-982779 | [
"Nb",
"Te"
] | [
41,
52
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.702974319458008,
"b": 3.702974319458008,
"c": 3.694211006164551,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NbTe | hard_negative | false | null | 0 | 0.269997 | -0.34644 | true | [
"metallic"
] | null |
mp-983459 | [
"Zr",
"Hf"
] | [
72,
40
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2188334465026855,
"b": 3.2188334465026855,
"c": 5.1000895500183105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HfZr | hard_negative | false | null | 0 | 0.0036 | 0.0036 | true | [
"metallic"
] | null |
mp-984695 | [
"Y",
"Pm"
] | [
61,
39
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.6874184608459473,
"b": 3.6874184608459473,
"c": 5.931339740753174,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmY | hard_negative | false | null | 0 | 0.022427 | 0.022427 | true | [
"metallic"
] | null |
mp-984762 | [
"Y",
"Cs"
] | [
55,
39
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.8434152603149414,
"b": 3.8434152603149414,
"c": 7.510495185852051,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CsY | hard_negative | false | null | 0 | 0.716882 | 0.716882 | true | [
"metallic"
] | null |
mp-984827 | [
"Ba",
"Nd"
] | [
56,
60
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.96331787109375,
"b": 3.96331787109375,
"c": 6.583922863006592,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaNd | hard_negative | false | null | 0 | 0.231291 | 0.231291 | true | [
"metallic"
] | null |
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