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-1191083 | [
"Mo",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 24 | 2 | [
[
0,
0,
0.9050523638725281
],
[
0,
0,
0.09494762122631073
],
[
0,
0,
0.40505239367485046
],
[
0,
0,
0.5949476361274719
],
[
0.6666666865348816,
0.3333333432674408,
0.15638865530490875
],
[
0.3333333432674408,
0.6666666865348816,... | {
"a": 5.348474979400635,
"b": 5.348474979400635,
"c": 17.369529724121094,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfMo2 | hard_negative | false | null | 0 | 0.00837 | -0.164983 | true | [
"metallic"
] | null |
mp-1191108 | [
"Rh",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9579707980155945
],
[
0.6666666865348816,
0.3333333432674408,
0.042029231786727905
],
[
0.6666666865348816,
0.3333333432674408,
0.4579707682132721
],
[
0.3333333432674408,
0.6666666865348816,
0.5420292019844055
... | {
"a": 5.265957355499268,
"b": 5.265957355499268,
"c": 17.490140914916992,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SmRh3 | hard_negative | false | null | 0 | 0 | -0.530855 | true | [
"metallic"
] | null |
mp-1191219 | [
"Rh",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9582692980766296
],
[
0.6666666865348816,
0.3333333432674408,
0.041730720549821854
],
[
0.6666666865348816,
0.3333333432674408,
0.45826926827430725
],
[
0.3333333432674408,
0.6666666865348816,
0.5417307019233704
... | {
"a": 5.243866443634033,
"b": 5.243866443634033,
"c": 17.43636703491211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GdRh3 | hard_negative | false | null | 0 | 0 | -0.564065 | true | [
"metallic"
] | null |
mp-1191285 | [
"Ni",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0,
0,
0.9024720191955566
],
[
0,
0,
0.09752800315618515
],
[
0,
0,
0.40247198939323425
],
[
0,
0,
0.5975279808044434
],
[
0.6666666865348816,
0.3333333432674408,
0.15406900644302368
],
[
0.3333333432674408,
0.6666666865348816,... | {
"a": 4.7956862449646,
"b": 4.7956862449646,
"c": 15.666354179382324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbNi2 | hard_negative | false | null | 0 | 0.08037 | -0.187278 | true | [
"metallic"
] | null |
mp-1191401 | [
"Fe",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0,
0,
0.9059361219406128
],
[
0,
0,
0.09406387060880661
],
[
0,
0,
0.4059361219406128
],
[
0,
0,
0.5940638780593872
],
[
0.6666666865348816,
0.3333333432674408,
0.1561312973499298
],
[
0.3333333432674408,
0.6666666865348816,
... | {
"a": 4.96842622756958,
"b": 4.96842622756958,
"c": 16.223142623901367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfFe2 | hard_negative | false | null | 0 | 0.008609 | -0.337517 | true | [
"metallic"
] | null |
mp-1191413 | [
"Y",
"Rh"
] | [
39,
39,
39,
39,
39,
39,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9578060507774353
],
[
0.6666666865348816,
0.3333333432674408,
0.04219391942024231
],
[
0.6666666865348816,
0.3333333432674408,
0.4578060805797577
],
[
0.3333333432674408,
0.6666666865348816,
0.5421939492225647
... | {
"a": 5.229366302490234,
"b": 5.229366302490234,
"c": 17.38107681274414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YRh3 | hard_negative | false | null | 0 | 0 | -0.552393 | true | [
"metallic"
] | null |
mp-1191422 | [
"Ti",
"Co"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0,
0,
0.9056910276412964
],
[
0,
0,
0.09430897235870361
],
[
0,
0,
0.4056910276412964
],
[
0,
0,
0.5943089723587036
],
[
0.6666666865348816,
0.3333333432674408,
0.15527376532554626
],
[
0.3333333432674408,
0.6666666865348816,
... | {
"a": 4.7336835861206055,
"b": 4.7336835861206055,
"c": 15.392096519470215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiCo2 | hard_negative | false | null | 0 | 0.051721 | -0.219683 | true | [
"metallic"
] | null |
mp-1191559 | [
"Nb",
"Rh"
] | [
41,
41,
41,
41,
41,
41,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.4109024405479431
],
[
0.6666666865348816,
0.3333333432674408,
0.5890975594520569
],
[
0.6666666865348816,
0.3333333432674408,
0.9109024405479431
],
[
0.3333... | {
"a": 5.494403839111328,
"b": 5.494403839111328,
"c": 13.400020599365234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbRh3 | hard_negative | false | null | 0 | 0 | -0.508364 | true | [
"metallic"
] | null |
mp-1191777 | [
"Cr",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24 | 2 | [
[
0,
0,
0.4052329659461975
],
[
0,
0,
0.5947670340538025
],
[
0,
0,
0.9052329659461975
],
[
0,
0,
0.0947670266032219
],
[
0.3333333432674408,
0.6666666865348816,
0.6562327146530151
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 4.897808074951172,
"b": 4.897808074951172,
"c": 16.01010513305664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbCr2 | hard_negative | false | null | 0 | 0.164662 | 0.164662 | true | [
"metallic"
] | null |
mp-1191930 | [
"Ce",
"Ir"
] | [
58,
58,
58,
58,
58,
58,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.4573152959346771
],
[
0.3333333432674408,
0.6666666865348816,
0.5426847338676453
],
[
0.3333333432674408,
0.6666666865348816,
0.9573152661323547
],
[
0.6666666865348816,
0.3333333432674408,
0.04268471151590347
... | {
"a": 5.300783634185791,
"b": 5.300783634185791,
"c": 17.61110496520996,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeIr3 | hard_negative | false | null | 0 | 0 | -0.633348 | true | [
"metallic"
] | null |
mp-1192084 | [
"Zn",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24 | 2 | [
[
0,
0,
0.40796613693237305
],
[
0,
0,
0.592033863067627
],
[
0,
0,
0.907966136932373
],
[
0,
0,
0.09203386306762695
],
[
0.3333333432674408,
0.6666666865348816,
0.6562015414237976
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 5.160617828369141,
"b": 5.160617828369141,
"c": 16.76070785522461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfZn2 | hard_negative | false | null | 0 | 0.001486 | -0.276681 | true | [
"metallic"
] | null |
mp-1192189 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8349989056587219
],
[
0.6666666865348816,
0.3333333432674408,
0.16500110924243927
],
[
0.6666666865348816,
0.3333333432674408,
0.33499887585639954
],
[
0.3333333432674408,
0.6666666865348816,
0.6650010943412781
... | {
"a": 2.960540771484375,
"b": 2.960540771484375,
"c": 29.415620803833008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgO | hard_negative | false | null | 0.0014 | 0.043238 | -2.995072 | false | [
"oxide"
] | null |
mp-1192321 | [
"Fe",
"Y"
] | [
39,
39,
39,
39,
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9631224870681763
],
[
0.6666666865348816,
0.3333333432674408,
0.03687750920653343
],
[
0.6666666865348816,
0.3333333432674408,
0.46312248706817627
],
[
0.3333333432674408,
0.6666666865348816,
0.5368775129318237
... | {
"a": 5.157014846801758,
"b": 5.157014846801758,
"c": 16.040454864501953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YFe3 | hard_negative | false | null | 0 | 0.00061 | -0.049701 | true | [
"metallic"
] | null |
mp-1192350 | [
"Fe",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0,
0,
0.907496988773346
],
[
0,
0,
0.09250299632549286
],
[
0,
0,
0.40749698877334595
],
[
0,
0,
0.592503011226654
],
[
0.6666666865348816,
0.3333333432674408,
0.15592500567436218
],
[
0.3333333432674408,
0.6666666865348816,
... | {
"a": 4.782660007476807,
"b": 4.782660007476807,
"c": 15.585859298706055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbFe2 | hard_negative | false | null | 0 | 0.005452 | -0.129342 | true | [
"metallic"
] | null |
mp-1192425 | [
"Co",
"Y"
] | [
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.46249353885650635
],
[
0.3333333432674408,
0.6666666865348816,
0.5375064611434937
],
[
0.3333333432674408,
0.6666666865348816,
0.9624935388565063
],
[
0.6666666865348816,
0.3333333432674408,
0.03750646114349365
... | {
"a": 5.011341094970703,
"b": 5.011341094970703,
"c": 16.07480239868164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YCo3 | hard_negative | false | null | 0 | 0.040712 | -0.076506 | true | [
"metallic"
] | null |
mp-1194635 | [
"Fe",
"Tb"
] | [
65,
65,
65,
65,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 38 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.39323198795318604
],
[
0.6666666865348816,
0.3333333... | {
"a": 8.481049537658691,
"b": 8.481049537658691,
"c": 8.249664306640625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tb2Fe17 | hard_negative | false | null | 0 | 0.018749 | -0.003787 | true | [
"metallic"
] | null |
mp-1195194 | [
"Co",
"Np"
] | [
93,
93,
93,
93,
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
],
[
0.6666666865348816,
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],
[
0.3333333432674408,
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0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.8998180031776428
],
[
0.3333333432674408,
0.66666668... | {
"a": 8.081461906433105,
"b": 8.081461906433105,
"c": 7.846360206604004,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Np2Co17 | hard_negative | false | null | 0 | 0.024253 | -0.000877 | true | [
"metallic"
] | null |
mp-1195842 | [
"Fe",
"Lu"
] | [
71,
71,
71,
71,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 38 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
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],
[
0.3333333432674408,
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0.75
],
[
0.6666666865348816,
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0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.3923330008983612
],
[
0.6666666865348816,
0.33333334... | {
"a": 8.326054573059082,
"b": 8.326054573059082,
"c": 8.287434577941895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Lu2Fe17 | hard_negative | false | null | 0 | 0.02721 | -0.027992 | true | [
"metallic"
] | null |
mp-1195853 | [
"La",
"Ir"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9712112545967102
],
[
0.3333333432674408,
0.6666666865348816,
0.0287887305021286
],
[
0.3333333432674408,
0.6666666865348816,
0.4712112843990326
],
[
0.6666666865348816,
0.3333333432674408,
0.5287887454032898
]... | {
"a": 5.376470565795898,
"b": 5.376470565795898,
"c": 26.388267517089844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La2Ir7 | hard_negative | false | null | 0 | 0.015096 | -0.477109 | true | [
"metallic"
] | null |
mp-1195962 | [
"Fe",
"Ce"
] | [
58,
58,
58,
58,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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} | 194 | Ce2Fe17 | hard_negative | false | null | 0 | 0.041326 | 0.015954 | true | [
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mp-1196012 | [
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} | 194 | Y2Fe17 | hard_negative | false | null | 0 | 0.018996 | -0.003391 | true | [
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] | null |
mp-1196175 | [
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} | 194 | Y2Ni17 | hard_negative | false | null | 0 | 0.007135 | -0.189669 | true | [
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mp-1196360 | [
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} | 194 | Tm2Co17 | hard_negative | false | null | 0 | 0 | -0.086975 | true | [
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mp-1196386 | [
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} | 194 | Ce2Co7 | hard_negative | false | null | 0 | 0.048537 | -0.107593 | true | [
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mp-1196404 | [
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} | 194 | Dy2Fe17 | hard_negative | false | null | 0 | 0.019652 | -0.008316 | true | [
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mp-1196805 | [
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} | 194 | Gd2Fe17 | hard_negative | false | null | 0 | 0 | -0.005717 | true | [
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mp-1196915 | [
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} | 194 | Tm2Zn17 | hard_negative | false | null | 0 | 0.004832 | -0.248094 | true | [
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mp-1196975 | [
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} | 194 | Ho2Fe17 | hard_negative | false | null | 0 | 0.020903 | -0.012974 | true | [
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mp-1197090 | [
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} | 194 | Tb2Ni7 | hard_negative | false | null | 0 | 0.006188 | -0.380486 | true | [
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mp-1197416 | [
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} | 194 | Sc2Ni7 | hard_negative | false | null | 0 | 0 | -0.389259 | true | [
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mp-1197433 | [
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} | 194 | Sm5Co19 | hard_negative | false | null | 0 | 0.033788 | -0.029233 | true | [
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mp-1197586 | [
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} | 194 | Ho13Zn58 | hard_negative | false | null | 0.0479 | 0 | -0.31855 | false | null | null |
mp-1197654 | [
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} | 194 | Dy2Ni17 | hard_negative | false | null | 0 | 0.007157 | -0.199735 | true | [
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mp-1197771 | [
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[
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} | 194 | Pu2Zn17 | hard_negative | false | null | 0 | 0.217201 | 0.108528 | true | [
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mp-1197874 | [
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} | 194 | Dy2Ni7 | hard_negative | false | null | 0 | 0.006565 | -0.388688 | true | [
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mp-1197933 | [
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} | 194 | Pr2Co7 | hard_negative | false | null | 0 | 0.062119 | 0.060524 | true | [
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mp-1198059 | [
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} | 194 | Hf2Be17 | hard_negative | false | null | 0 | 0.001013 | -0.227187 | true | [
"metallic"
] | null |
mp-1198482 | [
"Co",
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} | 194 | Nd2Co7 | hard_negative | false | null | 0 | 0.063235 | 0.044352 | true | [
"metallic"
] | null |
mp-1198512 | [
"Mg",
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} | 194 | EuMg5 | hard_negative | false | null | 0 | 0.069763 | 0.026817 | true | [
"metallic"
] | null |
mp-1198587 | [
"Al",
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} | 194 | Dy2Al17 | hard_negative | false | null | 0 | 0.086311 | -0.11603 | true | [
"metallic"
] | null |
mp-1198632 | [
"Zn",
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} | 194 | Gd2Zn17 | hard_negative | false | null | 0 | 0.005135 | -0.262827 | true | [
"metallic"
] | null |
mp-1198957 | [
"Zn",
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} | 194 | Sm2Zn17 | hard_negative | false | null | 0 | 0.004336 | -0.258443 | true | [
"metallic"
] | null |
mp-1199021 | [
"Zn",
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[
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} | 194 | Nd2Zn17 | hard_negative | false | null | 0 | 0.005055 | -0.262548 | true | [
"metallic"
] | null |
mp-1199288 | [
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} | 194 | Sr13Hg58 | hard_negative | false | null | 0.0143 | 0.031865 | -0.282618 | false | null | null |
mp-1199370 | [
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} | 194 | Tb2Co17 | hard_negative | false | null | 0 | 0.000283 | -0.070229 | true | [
"metallic"
] | null |
mp-1199510 | [
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} | 194 | Pr5Ni19 | hard_negative | false | null | 0 | 0 | -0.27596 | true | [
"metallic"
] | null |
mp-1199856 | [
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} | 194 | TmZn5 | hard_negative | false | null | 0 | 0.010217 | -0.303155 | true | [
"metallic"
] | null |
mp-1199967 | [
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0.... | {
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} | 194 | LuZn5 | hard_negative | false | null | 0 | 0.011205 | -0.287071 | true | [
"metallic"
] | null |
mp-1200096 | [
"Co",
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} | 194 | Sm2Co17 | hard_negative | false | null | 0 | 0.002826 | -0.04343 | true | [
"metallic"
] | null |
mp-1200103 | [
"Zn",
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[
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} | 194 | Er2Zn17 | hard_negative | false | null | 0 | 0.003758 | -0.255512 | true | [
"metallic"
] | null |
mp-1200559 | [
"Ni",
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} | 194 | Er2Ni7 | hard_negative | false | null | 0 | 0.003479 | -0.406123 | true | [
"metallic"
] | null |
mp-1200616 | [
"Zn",
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[
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} | 194 | Ho2Zn17 | hard_negative | false | null | 0 | 0.007222 | -0.229038 | true | [
"metallic"
] | null |
mp-1200992 | [
"Zn",
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} | 194 | Y2Zn17 | hard_negative | false | null | 0 | 0.003546 | -0.270828 | true | [
"metallic"
] | null |
mp-1200995 | [
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[
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... | {
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} | 194 | Sm2Ni7 | hard_negative | false | null | 0 | 0.000779 | -0.33884 | true | [
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] | null |
mp-1201145 | [
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13,
13,
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13,
13,
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} | 194 | Er2Al17 | hard_negative | false | null | 0 | 0.094495 | -0.099329 | true | [
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] | null |
mp-1201182 | [
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} | 194 | Eu2Ni17 | hard_negative | false | null | 0 | 0.012245 | -0.05765 | true | [
"metallic"
] | null |
mp-1201237 | [
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} | 194 | DyGa3 | hard_negative | false | null | 0 | 0.010361 | -0.581337 | true | [
"metallic"
] | null |
mp-1201276 | [
"Ni",
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} | 194 | Y2Ni7 | hard_negative | false | null | 0 | 0.008522 | -0.363247 | true | [
"metallic"
] | null |
mp-1201279 | [
"Zn",
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} | 194 | Th2Zn17 | hard_negative | false | null | 0 | 0.002423 | -0.249412 | true | [
"metallic"
] | null |
mp-1201333 | [
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} | 194 | Pr2Ni7 | hard_negative | false | null | 0 | 0 | -0.279933 | true | [
"metallic"
] | null |
mp-1201649 | [
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} | 194 | Ti2Be17 | hard_negative | false | null | 0 | 0 | -0.198757 | true | [
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] | null |
mp-1201816 | [
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} | 194 | Gd2Co17 | hard_negative | false | null | 0 | 0.723885 | 0.691082 | true | [
"metallic"
] | null |
mp-1202085 | [
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[
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} | 194 | ThCd5 | hard_negative | false | null | 0 | 0.035018 | -0.117087 | true | [
"metallic"
] | null |
mp-1202187 | [
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} | 194 | Ho2Ni17 | hard_negative | false | null | 0 | 0.005161 | -0.2036 | true | [
"metallic"
] | null |
mp-1202260 | [
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} | 194 | Lu2Ni17 | hard_negative | false | null | 0 | 0.004874 | -0.198998 | true | [
"metallic"
] | null |
mp-1202657 | [
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} | 194 | Nd2Ni7 | hard_negative | false | null | 0 | 0.00132 | -0.305781 | true | [
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] | null |
mp-1202791 | [
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[
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} | 194 | YZn5 | hard_negative | false | null | 0 | 0.013238 | -0.319605 | true | [
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] | null |
mp-1202952 | [
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} | 194 | Tb2Al17 | hard_negative | false | null | 0 | 0.083425 | -0.122358 | true | [
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] | null |
mp-1203035 | [
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[
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} | 194 | Lu2Zn17 | hard_negative | false | null | 0 | 0.005499 | -0.2299 | true | [
"metallic"
] | null |
mp-1203310 | [
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[
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} | 194 | Sm2Ni17 | hard_negative | false | null | 0 | 0.010349 | -0.178208 | true | [
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] | null |
mp-1204082 | [
"Co",
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} | 194 | Lu2Co17 | hard_negative | false | null | 0 | 0 | -0.090894 | true | [
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] | null |
mp-1204381 | [
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} | 194 | Ce2Ni7 | hard_negative | false | null | 0 | 0 | -0.376742 | true | [
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] | null |
mp-1205088 | [
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57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
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,
... | 142 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5439401268959045,
0.45605987310409546,
0.25
],
[
0.5439401268959045,
0.08788026124238968,
0.25
],
[
0.9121197462081909,
0.45605987310409546,
0.25
],
[
0.45605987310409546,
0.5439401268959045,
... | {
"a": 16.367671966552734,
"b": 16.367671966552734,
"c": 15.833039283752441,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La13Hg58 | hard_negative | false | null | 0.0877 | 0.034389 | -0.331131 | false | null | null |
mp-1205873 | [
"Mg",
"Hg"
] | [
12,
12,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
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0.07396256178617477
],
[
0.3333333432674408,
0.6666666865348816,
0.9260374307632446
],
[
0.333333343267440... | {
"a": 4.934128761291504,
"b": 4.934128761291504,
"c": 8.968390464782715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgHg3 | hard_negative | false | null | 0 | 0.031561 | -0.067054 | true | [
"metallic"
] | null |
mp-1206035 | [
"Rb",
"Sb"
] | [
37,
37,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
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[
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.8958309888839722
],
[
0.333333343267440... | {
"a": 5.716447830200195,
"b": 5.716447830200195,
"c": 9.963254928588867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | RbSb3 | hard_negative | false | null | 0 | 0.669957 | 0.363131 | true | [
"metallic"
] | null |
mp-1206096 | [
"K",
"Sb"
] | [
19,
19,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.09855999797582626
],
[
0.3333333432674408,
0.6666666865348816,
0.9014400243759155
],
[
0.333333343267440... | {
"a": 5.533077716827393,
"b": 5.533077716827393,
"c": 9.798872947692871,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KSb3 | hard_negative | false | null | 0 | 0.58132 | 0.287605 | true | [
"metallic"
] | null |
mp-1206160 | [
"O",
"Yb"
] | [
70,
70,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.17934216558933258,
0.8206578493118286,
0.25
],
[
0.8206578493118286,
0.17934216558933258,
0.75
],
[
0.17934216558933258,
0.35868433117866516... | {
"a": 4.512172698974609,
"b": 4.512172698974609,
"c": 4.5826616287231445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbO3 | hard_negative | false | null | 0 | 0.875939 | -1.656971 | true | [
"oxide",
"metallic"
] | null |
mp-1206291 | [
"Rb",
"Bi"
] | [
37,
37,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.09686899930238724
],
[
0.3333333432674408,
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],
[
0.333333343267440... | {
"a": 5.818706512451172,
"b": 5.818706512451172,
"c": 10.325865745544434,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | RbBi3 | hard_negative | false | null | 0 | 0.478307 | 0.235937 | true | [
"metallic"
] | null |
mp-1206308 | [
"Si",
"Ir"
] | [
14,
14,
77,
77,
77,
77
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.25
],
[
0.3333333432674408,
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],
[
0,
0,
0.5
],
[
0,
0,
0... | {
"a": 4.194403648376465,
"b": 4.194403648376465,
"c": 5.50518798828125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SiIr2 | hard_negative | false | null | 0 | 0.157124 | -0.359362 | true | [
"metallic"
] | null |
mp-1206724 | [
"Li",
"As"
] | [
3,
3,
33,
33,
33,
33,
33,
33
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
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[
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],
[
0.3333333432674408,
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0.928180992603302
],
[
0.3333333432674408,... | {
"a": 4.211242198944092,
"b": 4.211242198944092,
"c": 9.731571197509766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiAs3 | hard_negative | true | 2 | 0 | 0.292111 | -0.001993 | true | [
"li",
"metallic"
] | null |
mp-1206927 | [
"Se",
"Hf"
] | [
72,
72,
72,
72,
34,
34
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.09402772784233093
],
[
0.6666666865348816,
0.3333333432674408,
0.9059722423553467
],
[
0.6666666865348816,
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0.5940277576446533
],
[
0.3333333432674408,
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0.40597227215766907
... | {
"a": 3.4359395503997803,
"b": 3.4359395503997803,
"c": 12.187474250793457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Hf2Se | hard_negative | false | null | 0 | 0 | -0.93716 | true | [
"metallic"
] | null |
mp-1206932 | [
"H",
"Np"
] | [
93,
93,
93,
93,
93,
93,
1,
1
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.06470099836587906
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[
0.3333333432674408,
0.6666666865348816,
0.9352989792823792
],
[
0.3333333432674408,
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0.5647010207176208
],
[
0.6666666865348816,
0.3333333432674408,
0.43529900908470154
... | {
"a": 3.7455480098724365,
"b": 3.7455480098724365,
"c": 9.426589965820312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Np3H | hard_negative | false | null | 0 | 0.437596 | 0.241399 | true | [
"metallic"
] | null |
mp-12070 | [
"Cu",
"As"
] | [
29,
29,
33,
33
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
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0.25
]
] | {
"a": 3.829707622528076,
"b": 3.829707622528076,
"c": 4.96002721786499,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CuAs | hard_negative | false | null | 0 | 0.053188 | 0.053188 | true | [
"metallic"
] | null |
mp-1207123 | [
"Nb",
"Sb"
] | [
41,
41,
51,
51
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
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0.25
]
] | {
"a": 3.5674755573272705,
"b": 3.5674755573272705,
"c": 7.7340521812438965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbSb | hard_negative | false | null | 0 | 0.153292 | -0.195818 | true | [
"metallic"
] | null |
mp-1207221 | [
"In",
"Sb"
] | [
49,
49,
49,
49,
51,
51
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
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[
0,
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[
0,
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0
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[
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],
[
0.3333333432674408,
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0.25... | {
"a": 5.379904270172119,
"b": 5.379904270172119,
"c": 6.7225518226623535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | In2Sb | hard_negative | false | null | 0 | 0.088682 | -0.069999 | true | [
"metallic"
] | null |
mp-1208630 | [
"C",
"Sr"
] | [
38,
38,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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[
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0,
0
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[
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0,
0
],
[
0,
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0
],
[
0.6666412949562073,
0,
0.5
],
... | {
"a": 4.323638439178467,
"b": 4.323638439178467,
"c": 9.791223526000977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrC6 | hard_negative | false | null | 0 | 0 | -0.076524 | true | [
"metallic"
] | null |
mp-1209010 | [
"Be",
"Sc"
] | [
21,
21,
21,
21,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 38 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
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[
0.3333333432674408,
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[
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[
0.16577182710170746,
0.3315436542034149,
0.011921550147235394
],
[
0.8342281579971313,
0.66845... | {
"a": 7.52839469909668,
"b": 7.52839469909668,
"c": 7.333554267883301,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sc2Be17 | hard_negative | false | null | 0 | 0.002836 | -0.174432 | true | [
"metallic"
] | null |
mp-12109 | [
"Zr",
"Re"
] | [
40,
40,
40,
40,
75,
75,
75,
75,
75,
75,
75,
75
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4386465847492218
],
[
0.6666666865348816,
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],
[
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],
[
0.3333333432674408,
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]... | {
"a": 5.284641742706299,
"b": 5.284641742706299,
"c": 8.656829833984375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrRe2 | hard_negative | false | null | 0 | 0 | -0.35678 | true | [
"metallic"
] | null |
mp-12118 | [
"Cu",
"In"
] | [
49,
49,
29,
29,
29,
29
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
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[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
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0.75... | {
"a": 4.454749584197998,
"b": 4.454749584197998,
"c": 5.368222236633301,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | InCu2 | hard_negative | false | null | 0 | 0.105051 | 0.069575 | true | [
"metallic"
] | null |
mp-12120 | [
"N",
"Fe"
] | [
26,
26,
7,
7
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
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]
] | {
"a": 2.7383902072906494,
"b": 2.7383902072906494,
"c": 5.0043230056762695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | FeN | hard_negative | false | null | 0 | 0.189525 | -0.124221 | true | [
"metallic"
] | null |
mp-1212567 | [
"Be",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
4,
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4,
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
... | 114 | 2 | [
[
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],
[
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],
[
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],
[
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... | {
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"b": 7.476712226867676,
"c": 21.766557693481445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Hf2Be17 | hard_negative | false | null | 0 | 0 | -0.2282 | true | [
"metallic"
] | null |
mp-1212970 | [
"Fe",
"Ge"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32,
32,
32
] | 22 | 2 | [
[
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0.1588510423898697,
0.75
],
[
0.682297945022583,
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0.25
],
[
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0.75
],
[
0.1588510423898697,
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0.25
],
[
0.8411489725112915,
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... | {
"a": 8.082883834838867,
"b": 8.082883834838867,
"c": 4.963717937469482,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe7Ge4 | hard_negative | false | null | 0 | 0.064781 | -0.076205 | true | [
"metallic"
] | null |
mp-1214 | [
"S",
"V"
] | [
23,
23,
16,
16
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
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],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1554436683654785,
"b": 3.1554436683654785,
"c": 6.455412864685059,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VS | hard_negative | false | null | 0 | 0.436653 | -0.796593 | true | [
"sulfide",
"metallic"
] | null |
mp-1214417 | [
"C",
"Ba"
] | [
56,
56,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | 2 | [
[
0.3333333432674408,
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0.25
],
[
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],
[
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0
],
[
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0,
0
],
[
0,
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0
],
[
0.6664990186691284,
0,
0.5
]... | {
"a": 4.3164753913879395,
"b": 4.3164753913879395,
"c": 10.68383502960205,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaC6 | hard_negative | false | null | 0 | 0 | -0.081763 | true | [
"metallic"
] | null |
mp-1215055 | [
"Cd",
"Ce"
] | [
58,
58,
58,
58,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
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48,
48,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 38 | 2 | [
[
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],
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],
[
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],
[
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],
[
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],
[
0.8379560112953186,
0.675912022... | {
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"c": 10.264015197753906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce2Cd17 | hard_negative | false | null | 0 | 0.045725 | -0.152187 | true | [
"metallic"
] | null |
mp-12174 | [
"Ni",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
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
] | 40 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9538785815238953
],
[
0.6666666865348816,
0.3333333432674408,
0.4538785517215729
],
[
0.6666666865348816,
0.3333333432674408,
0.04612144082784653
],
[
0.3333333432674408,
0.6666666865348816,
0.5461214184761047
... | {
"a": 5.220056056976318,
"b": 5.220056056976318,
"c": 21.191390991210938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfNi3 | hard_negative | false | null | 0 | 0 | -0.517618 | true | [
"metallic"
] | null |
mp-1219716 | [
"Pr",
"Nd"
] | [
59,
59,
60,
60
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.729630708694458,
"b": 3.729630708694458,
"c": 11.94548511505127,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PrNd | hard_negative | false | null | 0 | 0.005264 | 0.005264 | true | [
"metallic"
] | null |
mp-1222741 | [
"Y",
"La"
] | [
57,
57,
39,
39
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7095625400543213,
"b": 3.7095625400543213,
"c": 11.910334587097168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaY | hard_negative | false | null | 0 | 0.073484 | 0.073484 | true | [
"metallic"
] | null |
mp-1226552 | [
"Ce",
"Sm"
] | [
58,
58,
62,
62
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.5125937461853027,
"b": 3.5125937461853027,
"c": 11.725679397583008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeSm | hard_negative | false | null | 0 | 0.112648 | 0.112648 | true | [
"metallic"
] | null |
mp-1238834 | [
"C",
"V"
] | [
23,
23,
6,
6
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9260103702545166,
"b": 2.9260103702545166,
"c": 4.901325225830078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VC | hard_negative | false | null | 0 | 0.224512 | -0.357888 | true | [
"metallic"
] | null |
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