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-1190026 | [
"Ru",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 40 | 2 | [
[
0.75,
0.375,
0.5
],
[
0.75,
0.625,
0
],
[
0.375,
0.5,
0.75
],
[
0.625,
0,
0.75
],
[
0.5,
0.75,
0.375
],
[
0,
0.75,
0.625
],
[
0.25,
0.375,
0
],
[
0.25,
0.625,
0.5
],
[
0.375,
0,
... | {
"a": 9.502654075622559,
"b": 9.502654075622559,
"c": 9.502654075622559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Er3Ru2 | hard_negative | false | null | 0 | 0.734752 | 0.352061 | true | [
"metallic"
] | null |
mp-1197547 | [
"Li",
"Pd"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
46,
46,
46,
... | 76 | 2 | [
[
0.125,
0.5,
0.25
],
[
0.375,
0.5,
0.75
],
[
0.5,
0.25,
0.125
],
[
0,
0.25,
0.875
],
[
0.25,
0.875,
0
],
[
0.75,
0.625,
0
],
[
0.3803083300590515,
0.6554999947547913,
0.9604100584983826
],
[
0.380308... | {
"a": 10.558647155761719,
"b": 10.558647155761719,
"c": 10.558647155761719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Li15Pd4 | hard_negative | true | 60 | 0 | 0 | -0.239802 | true | [
"li",
"metallic"
] | null |
mp-12052 | [
"Sb",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.07234041392803192,
0.07234041392803192,
0.07234041392803192
],
[
0.17765958607196808,
0.6776595711708069,
0.8223404288291931
],
[
0.3223403990268707,
0.6776595711708069,
0.17765958607196808
],
[
0.6776595711708069,
0.8223404288291931,
0.177659586071968... | {
"a": 9.080119132995605,
"b": 9.080119132995605,
"c": 9.080119132995605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Er4Sb3 | hard_negative | false | null | 0 | 0.052222 | -1.08963 | true | [
"metallic"
] | null |
mp-1208911 | [
"As",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
0.1834646463394165,
0.1834646463394165,
0.1834646463394165
],
[
0.1834646463394165,
0.8165353536605835,
0.3165353536605835
],
[
0.3165353536605835,
0.1834646463394165,
0.8165353536605835
],
[
0.4334646463394165,
0.4334646463394165,
0.4334646463394165
]... | {
"a": 8.89030647277832,
"b": 8.89030647277832,
"c": 8.89030647277832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Sm4As3 | hard_negative | false | null | 0 | 0.066349 | -1.475503 | true | [
"metallic"
] | null |
mp-1209614 | [
"Sb",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.5771161317825317,
0.5771161317825317,
0.5771161317825317
],
[
0.9228838682174683,
0.42288389801979065,
0.07711610198020935
],
[
0.9228838682174683,
0.5771161317825317,
0.42288389801979065
],
[
0.8271161317825317,
0.8271161317825317,
0.8271161317825317
... | {
"a": 9.330072402954102,
"b": 9.330072402954102,
"c": 9.330072402954102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pu4Sb3 | hard_negative | false | null | 0 | 0 | -0.515467 | true | [
"metallic"
] | null |
mp-1209671 | [
"Se",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0.75,
0.125,
0
],
[
0.75,
0.875,
0.5
],
[
0.5,
0.25,
0.625
],
[
0.5,
0.75,
0.875
],
[
0.375,
0,
0.25
],
[
0.125,
0,
0.75
],
[
0.25,
0.625,
0.5
],
[
0.25,
0.375,
0
],
[
0,
0.75,
... | {
"a": 8.852465629577637,
"b": 8.852465629577637,
"c": 8.852465629577637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pu3Se4 | hard_negative | false | null | 0 | 0 | -2.025649 | true | [
"metallic"
] | null |
mp-1209700 | [
"Bi",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 28 | 2 | [
[
0.07786700129508972,
0.9221329689025879,
0.4221329987049103
],
[
0.4221329987049103,
0.07786700129508972,
0.9221329689025879
],
[
0.4221329987049103,
0.9221329689025879,
0.5778670310974121
],
[
0.8278670310974121,
0.17213299870491028,
0.6721329689025879
... | {
"a": 9.550199508666992,
"b": 9.550199508666992,
"c": 9.550199508666992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pu4Bi3 | hard_negative | false | null | 0 | 0 | -0.796179 | true | [
"metallic"
] | null |
mp-1212641 | [
"Sb",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.5,
0.75,
0.375
],
[
0.5,
0.25,
0.125
],
[
0.75,
0.375,
0.5
],
[
0.25,
0.125,
0.5
],
[
0.375,
0.5,
0.75
],
[
0.125,
0.5,
0.25
],
[
0,
0.25,
0.875
],
[
0,
0.75,
0.625
],
[
0.25,
... | {
"a": 9.272826194763184,
"b": 9.272826194763184,
"c": 9.272826194763184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Gd3Sb4 | hard_negative | false | null | 0 | 0.105971 | -1.039448 | true | [
"metallic"
] | null |
mp-1213719 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.19912000000476837,
0.19912000000476837,
0.19912000000476837
],
[
0.19912000000476837,
0.8008800148963928,
0.3008800148963928
],
[
0.3008800148963928,
0.19912000000476837,
0.8008800148963928
],
[
0.4491199851036072,
0.4491199851036072,
0.449119985103607... | {
"a": 9.885640144348145,
"b": 9.885640144348145,
"c": 9.885640144348145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Cs2O3 | hard_negative | false | null | 0 | 0.072772 | -1.023226 | true | [
"oxide",
"metallic"
] | null |
mp-1213824 | [
"Ge",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 28 | 2 | [
[
0.18156059086322784,
0.18156059086322784,
0.18156059086322784
],
[
0.18156059086322784,
0.8184394240379333,
0.31843942403793335
],
[
0.31843942403793335,
0.18156059086322784,
0.8184394240379333
],
[
0.43156057596206665,
0.43156057596206665,
0.43156057596... | {
"a": 9.206094741821289,
"b": 9.206094741821289,
"c": 9.206094741821289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Ce4Ge3 | hard_negative | false | null | 0 | 0 | -0.694797 | true | [
"metallic"
] | null |
mp-1214488 | [
"As",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
0.6807088851928711,
0.6807088851928711,
0.6807088851928711
],
[
0.1807088851928711,
0.8192911148071289,
0.3192911148071289
],
[
0.3192911148071289,
0.1807088851928711,
0.8192911148071289
],
[
0.4307088851928711,
0.4307088851928711,
0.4307088851928711
]... | {
"a": 10.02841567993164,
"b": 10.02841567993164,
"c": 10.02841567993164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Ba4As3 | hard_negative | false | null | 0 | 0 | -1.046558 | true | [
"metallic"
] | null |
mp-1223 | [
"Sb",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.9296483993530273,
0.42964839935302734,
0.07035160064697266
],
[
0.32035160064697266,
0.32035160064697266,
0.32035160064697266
],
[
0.42964839935302734,
0.07035160064697266,
0.9296483993530273
],
[
0.07035160064697266,
0.9296483993530273,
0.429648399353... | {
"a": 9.7205171585083,
"b": 9.7205171585083,
"c": 9.7205171585083,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | La4Sb3 | hard_negative | false | null | 0 | 0.005947 | -1.330991 | true | [
"metallic"
] | null |
mp-1344 | [
"Se",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0.5,
0.25,
0.625
],
[
0.25,
0.375,
0
],
[
0.25,
0.625,
0.5
],
[
0.125,
0,
0.75
],
[
0.875,
0.5,
0.75
],
[
0.5,
0.75,
0.875
],
[
0,
0.75,
0.125
],
[
0.75,
0.875,
0.5
],
[
0.75,
0.... | {
"a": 8.832059860229492,
"b": 8.832059860229492,
"c": 8.832059860229492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Sm3Se4 | hard_negative | false | null | 0 | 0.047744 | -2.117214 | true | [
"metallic"
] | null |
mp-1347 | [
"P",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 28 | 2 | [
[
0.5,
0.75,
0.875
],
[
0.875,
0.5,
0.75
],
[
0.125,
0,
0.75
],
[
0.25,
0.625,
0.5
],
[
0.25,
0.375,
0
],
[
0.5,
0.25,
0.625
],
[
0,
0.25,
0.375
],
[
0.375,
0,
0.25
],
[
0.625,
0.5... | {
"a": 8.672523498535156,
"b": 8.672523498535156,
"c": 8.672523498535156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Th3P4 | general_inorganic | false | null | 0.2617 | 0 | -1.613488 | false | null | null |
mp-1382 | [
"S",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.75,
0.375,
0.5
],
[
0.5,
0.75,
0.375
],
[
0.5,
0.25,
0.125
],
[
0.375,
0.5,
0.75
],
[
0.125,
0.5,
0.25
],
[
0.25,
0.125,
0.5
],
[
0.25,
0.875,
0
],
[
0,
0.25,
0.875
],
[
0,
0.7... | {
"a": 8.537088394165039,
"b": 8.537088394165039,
"c": 8.537088394165039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Ce3S4 | hard_negative | false | null | 0 | 0.008399 | -2.35314 | true | [
"sulfide",
"metallic"
] | null |
mp-14266 | [
"Si",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 76 | 2 | [
[
0,
0.25,
0.375
],
[
0.375,
0,
0.25
],
[
0.125,
0,
0.75
],
[
0.75,
0.125,
0
],
[
0.25,
0.375,
0
],
[
0,
0.75,
0.125
],
[
0.16296249628067017,
0.9614104628562927,
0.11179544776678085
],
[
0.1382045447... | {
"a": 9.609299659729004,
"b": 9.609299659729004,
"c": 9.609299659729004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Cu15Si4 | hard_negative | false | null | 0 | 0 | -0.07688 | true | [
"metallic"
] | null |
mp-1449 | [
"S",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.5,
0.25,
0.625
],
[
0.25,
0.375,
0
],
[
0.25,
0.625,
0.5
],
[
0.125,
0,
0.75
],
[
0.875,
0.5,
0.75
],
[
0.5,
0.75,
0.875
],
[
0,
0.75,
0.125
],
[
0.75,
0.875,
0.5
],
[
0.75,
0.... | {
"a": 8.652819633483887,
"b": 8.652819633483887,
"c": 8.652819633483887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pr3S4 | hard_negative | false | null | 0 | 0.0338 | -2.308158 | true | [
"sulfide",
"metallic"
] | null |
mp-1484 | [
"Sb",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.6798112988471985,
0.3201887011528015,
0.8201887011528015
],
[
0.5701887011528015,
0.07018868625164032,
0.4298112988471985
],
[
0.6798112988471985,
0.6798112988471985,
0.6798112988471985
],
[
0.3201887011528015,
0.17981131374835968,
0.8201887011528015
... | {
"a": 9.590089797973633,
"b": 9.590089797973633,
"c": 9.590089797973633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pr4Sb3 | hard_negative | false | null | 0 | 0.010007 | -1.243237 | true | [
"metallic"
] | null |
mp-15319 | [
"C",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
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6,
6,
6,
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6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.050142500549554825,
0.5501425266265869,
0.9498574733734131
],
[
0.19985750317573547,
0.8001425266265869,
0.3001424968242645
],
[
0.19985750317573547,
0.19985750317573547,
0.19985750317573547
],
[
0.3001424968242645,
0.19985750317573547,
0.8001425266265... | {
"a": 8.011445999145508,
"b": 8.011445999145508,
"c": 8.011445999145508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Lu2C3 | hard_negative | false | null | 0 | 0.087797 | -0.266006 | true | [
"metallic"
] | null |
mp-15661 | [
"C",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 28 | 2 | [
[
0.700565755367279,
0.29943424463272095,
0.799434244632721
],
[
0.04943425580859184,
0.549434244632721,
0.950565755367279
],
[
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0.20056574046611786,
0.20056574046611786
],
[
0.29943424463272095,
0.20056574046611786,
0.799434244632721
... | {
"a": 7.214395046234131,
"b": 7.214395046234131,
"c": 7.214395046234131,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Sc4C3 | general_inorganic | false | null | 0.3287 | 0 | -0.623887 | false | null | null |
mp-16296 | [
"C",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
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0.5498905181884766,
0.9501094818115234
],
[
0.20010949671268463,
0.7998905181884766,
0.2998904883861542
],
[
0.20010949671268463,
0.20010949671268463,
0.20010949671268463
],
[
0.2998904883861542,
0.20010949671268463,
0.79989051818847... | {
"a": 7.7031121253967285,
"b": 7.7031121253967285,
"c": 7.7031121253967285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Sc2C3 | hard_negative | false | null | 0 | 0.112614 | -0.393167 | true | [
"metallic"
] | null |
mp-1695 | [
"C",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
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0.3002525568008423,
0.3002525568008423
],
[
0.9497474431991577,
0.4497474431991577,
0.05025254935026169
],
[
0.4497474431991577,
0.05025254935026169,
0.9497474431991577
],
[
0.05025254935026169,
0.9497474431991577,
0.4497474431991577
... | {
"a": 8.239999771118164,
"b": 8.239999771118164,
"c": 8.239999771118164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Y2C3 | hard_negative | false | null | 0 | 0.044295 | -0.23708 | true | [
"metallic"
] | null |
mp-1777 | [
"Li",
"Ge"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
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3,
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3,
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3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
32,
... | 76 | 2 | [
[
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],
[
0.15249955654144287,
0.537376880645752,
0.6228249073028564
],
[
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],
[
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0.6228249073028564,
0.8475004434585571
]... | {
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"b": 10.593954086303711,
"c": 10.593954086303711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Li15Ge4 | hard_negative | true | 60 | 0 | 0 | -0.327673 | true | [
"li",
"metallic"
] | null |
mp-1800 | [
"C",
"Nd"
] | [
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60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
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0.5514715313911438,
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],
[
0.6985284686088562,
0.3014715313911438,
0.8014715313911438
],
[
0.6985284686088562,
0.6985284686088562,
0.6985284686088562
],
[
0.8014715313911438,
0.6985284686088562,
0.3014715313911438
... | {
"a": 8.608307838439941,
"b": 8.608307838439941,
"c": 8.608307838439941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Nd2C3 | hard_negative | false | null | 0 | 0.000889 | -0.31756 | true | [
"metallic"
] | null |
mp-1927 | [
"Sb",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
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0.32181429862976074,
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],
[
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],
[
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],
[
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0.42818570137023926,
0.4281857013702... | {
"a": 9.1657075881958,
"b": 9.1657075881958,
"c": 9.1657075881958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Dy4Sb3 | hard_negative | false | null | 0 | 0.016936 | -1.065415 | true | [
"metallic"
] | null |
mp-1966 | [
"Cu",
"As"
] | [
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29,
29,
29,
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29,
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29,
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29,
29,
29,
29,
29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
33,
33,
33,
33,
33,
... | 64 | 2 | [
[
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0.6321223378181458,
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],
[
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0.2813203036785126,
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],
[
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0.6321223378181458
],
[
0.432596892118454,
0.36787766218185425,
0.21867969632148743
]... | {
"a": 9.573125839233398,
"b": 9.573125839233398,
"c": 9.573125839233398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Cu3As | hard_negative | false | null | 0 | 0.002922 | 0.002922 | true | [
"metallic"
] | null |
mp-19891 | [
"C",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
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94,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.5482533574104309,
0.04825333505868912,
0.4517466723918915
],
[
0.20174665749073029,
0.7982533574104309,
0.2982533276081085
],
[
0.20174665749073029,
0.20174665749073029,
0.20174665749073029
],
[
0.7982533574104309,
0.7017466425895691,
0.298253327608108... | {
"a": 8.17170524597168,
"b": 8.17170524597168,
"c": 8.17170524597168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pu2C3 | hard_negative | false | null | 0 | 0 | -0.284723 | true | [
"metallic"
] | null |
mp-19987 | [
"Sb",
"Pa"
] | [
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91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
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0.625
],
[
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0.5
],
[
0.75,
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[
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],
[
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[
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],
[
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0.75,
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],
[
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0
],
[
0.25,
0.62... | {
"a": 9.258299827575684,
"b": 9.258299827575684,
"c": 9.258299827575684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pa3Sb4 | hard_negative | false | null | 0 | 0 | -0.662041 | true | [
"metallic"
] | null |
mp-20036 | [
"S",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
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0.875,
0
],
[
0,
0.25,
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],
[
0,
0.75,
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[
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],
[
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],
[
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],
[
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],
[
0.5,
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],
[
0.5,
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... | {
"a": 8.400819778442383,
"b": 8.400819778442383,
"c": 8.400819778442383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Gd3S4 | hard_negative | false | null | 0 | 0.043827 | -2.262121 | true | [
"sulfide",
"metallic"
] | null |
mp-20181 | [
"C",
"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
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0.5486011505126953,
0.9513988494873047
],
[
0.7013988494873047,
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0.7986011505126953
],
[
0.7013988494873047,
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0.7013988494873047
],
[
0.7986011505126953,
0.7013988494873047,
0.2986011505126953
... | {
"a": 8.398334503173828,
"b": 8.398334503173828,
"c": 8.398334503173828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Ce2C3 | hard_negative | false | null | 0 | 0 | -0.376869 | true | [
"metallic"
] | null |
mp-20328 | [
"Se",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
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0.5
],
[
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0.75
],
[
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[
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],
[
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[
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],
[
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0
],
[
0.625,
0.5,
0.25
],
[
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0,
... | {
"a": 8.855428695678711,
"b": 8.855428695678711,
"c": 8.855428695678711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | U3Se4 | hard_negative | false | null | 0 | 0.037985 | -1.354178 | true | [
"metallic"
] | null |
mp-2038 | [
"S",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
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0.5
],
[
0,
0.25,
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],
[
0,
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[
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],
[
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],
[
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],
[
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0
],
[
0.5,
0.75,
0.375
],
[
0.5,
0.25,... | {
"a": 8.46985149383545,
"b": 8.46985149383545,
"c": 8.46985149383545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Sm3S4 | hard_negative | false | null | 0 | 0.042556 | -2.297637 | true | [
"sulfide",
"metallic"
] | null |
mp-2045 | [
"Sb",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
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0.5715106725692749
],
[
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0.3215106725692749,
0.3215106725692749
],
[
0.4284893274307251,
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],
[
0.5715106725692749,
0.4284893274307251,
0.9284893274307251
]... | {
"a": 9.213403701782227,
"b": 9.213403701782227,
"c": 9.213403701782227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Tb4Sb3 | hard_negative | false | null | 0 | 0.035108 | -1.181717 | true | [
"metallic"
] | null |
mp-20520 | [
"Te",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 28 | 2 | [
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[
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0
],
[
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],
[
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[
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[
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],
[
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],
[
0.75,
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0.5
],
[
0.75,
0.... | {
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"b": 9.485184669494629,
"c": 9.485184669494629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | U3Te4 | hard_negative | false | null | 0 | 0.038036 | -1.070986 | true | [
"metallic"
] | null |
mp-20680 | [
"Sb",
"Ce"
] | [
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58,
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58,
58,
58,
58,
58,
58,
58,
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58,
58,
58,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
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],
[
0.4275597333908081,
0.5724402666091919,
0.0724402666091919
],
[
0.0724402666091919,
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0.5724402666091919
],
[
0.4275597333908081,
0.4275597333908081,
0.4275597333908081
]... | {
"a": 9.553133010864258,
"b": 9.553133010864258,
"c": 9.553133010864258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Ce4Sb3 | hard_negative | false | null | 0 | 0.001158 | -1.224335 | true | [
"metallic"
] | null |
mp-20831 | [
"Sb",
"Gd"
] | [
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64,
64,
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64,
64,
64,
64,
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64,
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64,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
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],
[
0.17673592269420624,
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],
[
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[
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} | 220 | Gd4Sb3 | hard_negative | false | null | 0 | 0 | -1.221688 | true | [
"metallic"
] | null |
mp-20995 | [
"As",
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} | 220 | Eu4As3 | hard_negative | false | null | 0 | 0 | -1.227785 | true | [
"metallic"
] | null |
mp-21011 | [
"As",
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[
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} | 220 | Ce4As3 | hard_negative | false | null | 0 | 0.023445 | -1.485695 | true | [
"metallic"
] | null |
mp-2124 | [
"Sb",
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} | 220 | Ho4Sb3 | hard_negative | false | null | 0 | 0.043887 | -1.124977 | true | [
"metallic"
] | null |
mp-2127 | [
"Te",
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} | 220 | Pr3Te4 | hard_negative | false | null | 0 | 0.011497 | -1.692802 | true | [
"metallic"
] | null |
mp-21895 | [
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} | 220 | Na15Pb4 | hard_negative | false | null | 0 | 0 | -0.209552 | true | [
"metallic"
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mp-2204 | [
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} | 220 | Nd3Te4 | hard_negative | false | null | 0 | 0.036055 | -1.676374 | true | [
"metallic"
] | null |
mp-2238 | [
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} | 220 | Dy2C3 | hard_negative | false | null | 0 | 0.067015 | -0.415057 | true | [
"metallic"
] | null |
mp-22422 | [
"Te",
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} | 220 | Ce3Te4 | hard_negative | false | null | 0 | 0 | -1.644046 | true | [
"metallic"
] | null |
mp-23175 | [
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"alpha": 90,
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} | 220 | Nd4Bi3 | hard_negative | false | null | 0 | 0.014698 | -0.829725 | true | [
"metallic"
] | null |
mp-23187 | [
"La",
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83,
83,
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] | 28 | 2 | [
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[
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"alpha": 90,
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} | 220 | La4Bi3 | hard_negative | false | null | 0 | 0.022416 | -1.107091 | true | [
"metallic"
] | null |
mp-23196 | [
"Bi",
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[
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"alpha": 90,
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} | 220 | U3Bi4 | hard_negative | false | null | 0 | 0.07538 | -0.12383 | true | [
"metallic"
] | null |
mp-23252 | [
"Ce",
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] | [
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] | 28 | 2 | [
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"alpha": 90,
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} | 220 | Ce4Bi3 | hard_negative | false | null | 0 | 0 | -1.02169 | true | [
"metallic"
] | null |
mp-23270 | [
"Bi",
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[
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"alpha": 90,
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} | 220 | Th3Bi4 | hard_negative | false | null | 0.0921 | 0 | -0.622308 | false | null | null |
mp-23283 | [
"Sm",
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] | 28 | 2 | [
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[
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"alpha": 90,
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} | 220 | Sm4Bi3 | hard_negative | false | null | 0 | 0.044501 | -0.965643 | true | [
"metallic"
] | null |
mp-23314 | [
"Pr",
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] | 28 | 2 | [
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[
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"alpha": 90,
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} | 220 | Pr4Bi3 | hard_negative | false | null | 0 | 0.031994 | -1.004385 | true | [
"metallic"
] | null |
mp-2332 | [
"C",
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] | 40 | 2 | [
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[
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"alpha": 90,
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} | 220 | Ho2C3 | hard_negative | false | null | 0 | 0.048867 | -0.258942 | true | [
"metallic"
] | null |
mp-2365 | [
"As",
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] | [
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] | 28 | 2 | [
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[
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"alpha": 90,
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} | 220 | Pr4As3 | hard_negative | false | null | 0 | 0.051068 | -1.457562 | true | [
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] | null |
mp-24202 | [
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[
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"alpha": 90,
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} | 220 | Th4H15 | hard_negative | false | null | 0 | 0 | -0.563003 | true | [
"metallic"
] | null |
mp-2571 | [
"O",
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] | [
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37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
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[
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0.05117100104689598,
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[
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[
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0.4488289952278137,
0.4488289952278137
... | {
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"b": 9.383157730102539,
"c": 9.383157730102539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Rb2O3 | hard_negative | false | null | 0 | 0.052712 | -1.023841 | true | [
"oxide",
"metallic"
] | null |
mp-2622 | [
"As",
"Pa"
] | [
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91,
91,
91,
91,
91,
91,
91,
91,
91,
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91,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
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0.5
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[
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[
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[
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[
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],
[
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0
],
[
0,
0.25,
0.875
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[
0.5,
0.2... | {
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"b": 8.598349571228027,
"c": 8.598349571228027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pa3As4 | hard_negative | false | null | 0 | 0 | -1.188698 | true | [
"metallic"
] | null |
mp-2625 | [
"C",
"U"
] | [
92,
92,
92,
92,
92,
92,
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92,
92,
92,
92,
92,
92,
92,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
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],
[
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],
[
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],
[
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]... | {
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"b": 8.083541870117188,
"c": 8.083541870117188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | U2C3 | hard_negative | false | null | 0 | 0 | -0.290365 | true | [
"metallic"
] | null |
mp-2656 | [
"S",
"Nd"
] | [
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60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
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[
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0.5
],
[
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[
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[
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],
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],
[
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],
[
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0
],
[
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0.62... | {
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"b": 8.581679344177246,
"c": 8.581679344177246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Nd3S4 | hard_negative | false | null | 0 | 0.037913 | -2.315951 | true | [
"sulfide",
"metallic"
] | null |
mp-2852 | [
"C",
"N"
] | [
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
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0.375
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[
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[
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[
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],
[
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[
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[
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[
0.875,
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0.25
],
[
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... | {
"a": 5.450225830078125,
"b": 5.450225830078125,
"c": 5.450225830078125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | C3N4 | general_inorganic | false | null | 2.9168 | 0.503342 | 0.503342 | false | null | null |
mp-30794 | [
"Na",
"Sn"
] | [
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11,
11,
11,
11,
11,
11,
11,
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11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
... | 76 | 2 | [
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[
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[
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[
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"c": 13.025566101074219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Na15Sn4 | hard_negative | false | null | 0 | 0 | -0.211508 | true | [
"metallic"
] | null |
mp-30892 | [
"Ba",
"Bi"
] | [
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56,
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56,
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83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 28 | 2 | [
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[
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[
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],
[
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... | {
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"c": 10.725910186767578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Ba4Bi3 | hard_negative | false | null | 0 | 0 | -0.911765 | true | [
"metallic"
] | null |
mp-30893 | [
"Sr",
"Bi"
] | [
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38,
38,
38,
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38,
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83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 28 | 2 | [
[
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],
[
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[
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[
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]... | {
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"c": 10.186600685119629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Sr4Bi3 | hard_negative | false | null | 0 | 0.004728 | -1.047438 | true | [
"metallic"
] | null |
mp-367 | [
"Sb",
"Sm"
] | [
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62,
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62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
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],
[
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],
[
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],
[
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0.17909477651119232,
0.820905208587646... | {
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"b": 9.38012409210205,
"c": 9.38012409210205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Sm4Sb3 | hard_negative | false | null | 0 | 0.022755 | -1.226048 | true | [
"metallic"
] | null |
mp-382 | [
"As",
"Th"
] | [
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90,
90,
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90,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
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[
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[
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[
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"c": 8.903402328491211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Th3As4 | general_inorganic | false | null | 0.2713 | 0 | -1.557892 | false | null | null |
mp-392 | [
"Sb",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
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0.5
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[
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[
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[
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],
[
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],
[
0,
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],
[
0,
0.7... | {
"a": 9.237719535827637,
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"c": 9.237719535827637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | U3Sb4 | hard_negative | false | null | 0 | 0.004847 | -0.62332 | true | [
"metallic"
] | null |
mp-491 | [
"Se",
"La"
] | [
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57,
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57,
57,
57,
57,
57,
57,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
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[
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],
[
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],
[
0.5,
0.25,... | {
"a": 9.095476150512695,
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"c": 9.095476150512695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | La3Se4 | hard_negative | false | null | 0 | 0.010069 | -2.309851 | true | [
"metallic"
] | null |
mp-530 | [
"Sb",
"Nd"
] | [
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60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
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],
[
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],
[
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],
[
0.07025981694459915,
0.9297401905059814,
0.4297401905059814... | {
"a": 9.515793800354004,
"b": 9.515793800354004,
"c": 9.515793800354004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Nd4Sb3 | hard_negative | false | null | 0 | 0.014206 | -1.246588 | true | [
"metallic"
] | null |
mp-552 | [
"Sb",
"Th"
] | [
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90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
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[
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[
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[
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],
[
0,
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],
[
0,
0.75,... | {
"a": 9.463285446166992,
"b": 9.463285446166992,
"c": 9.463285446166992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Th3Sb4 | hard_negative | false | null | 0.0382 | 0 | -1.103433 | false | null | null |
mp-556095 | [
"S",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
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[
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],
[
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],
[
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],
[
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],
[
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],
[
0.875,
0,
0.25
],
[
0,
0.25,
0.875
],
[
0.625,
... | {
"a": 8.306008338928223,
"b": 8.306008338928223,
"c": 8.306008338928223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Dy3S4 | hard_negative | false | null | 0 | 0.073553 | -2.29503 | true | [
"sulfide",
"metallic"
] | null |
mp-567 | [
"S",
"La"
] | [
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57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
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[
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],
[
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],
[
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],
[
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],
[
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],
[
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],
[
0.25,
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0
],
[
0.75,
0.... | {
"a": 8.748894691467285,
"b": 8.748894691467285,
"c": 8.748894691467285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | La3S4 | hard_negative | false | null | 0 | 0.026359 | -2.459691 | true | [
"sulfide",
"metallic"
] | null |
mp-567082 | [
"Ti",
"As"
] | [
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
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],
[
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],
[
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],
[
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0.5748007297515869
... | {
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"c": 7.668902397155762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Ti4As3 | hard_negative | false | null | 0 | 0.035113 | -0.982195 | true | [
"metallic"
] | null |
mp-567370 | [
"Se",
"Ce"
] | [
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58,
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58,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
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[
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],
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],
[
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],
[
0,
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],
[
0.625,
0... | {
"a": 9.039484977722168,
"b": 9.039484977722168,
"c": 9.039484977722168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Ce3Se4 | hard_negative | false | null | 0 | 0 | -2.111994 | true | [
"metallic"
] | null |
mp-567395 | [
"Li",
"Au"
] | [
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3,
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3,
3,
3,
3,
3,
3,
79,
79,
79,
... | 76 | 2 | [
[
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} | 220 | Li15Au4 | hard_negative | true | 60 | 0 | 0 | -0.353684 | true | [
"li",
"metallic"
] | null |
mp-567920 | [
"P",
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} | 220 | Ti4P3 | hard_negative | false | null | 0 | 0.026204 | -1.21864 | true | [
"metallic"
] | null |
mp-567978 | [
"P",
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} | 220 | Pa3P4 | hard_negative | false | null | 0 | 0 | -1.347214 | true | [
"metallic"
] | null |
mp-568098 | [
"Se",
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[
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} | 220 | Nd3Se4 | hard_negative | false | null | 0 | 0.021609 | -2.145392 | true | [
"metallic"
] | null |
mp-568285 | [
"As",
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[
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} | 220 | Np3As4 | hard_negative | false | null | 0 | 0.001953 | -1.151296 | true | [
"metallic"
] | null |
mp-568320 | [
"Y",
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"alpha": 90,
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} | 220 | Y4Sb3 | hard_negative | false | null | 0 | 0.045555 | -1.167969 | true | [
"metallic"
] | null |
mp-568808 | [
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"alpha": 90,
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} | 220 | Tb3Se4 | hard_negative | false | null | 0 | 0.052262 | -2.056672 | true | [
"metallic"
] | null |
mp-568841 | [
"Te",
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[
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[
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"alpha": 90,
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} | 220 | Np3Te4 | hard_negative | false | null | 0 | 0 | -0.954766 | true | [
"metallic"
] | null |
mp-568959 | [
"As",
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] | 28 | 2 | [
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[
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"alpha": 90,
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} | 220 | La4As3 | hard_negative | false | null | 0 | 0.040123 | -1.543513 | true | [
"metallic"
] | null |
mp-569335 | [
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] | 40 | 2 | [
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"alpha": 90,
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} | 220 | Sm2C3 | hard_negative | false | null | 0 | 0 | -0.357325 | true | [
"metallic"
] | null |
mp-569849 | [
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... | 76 | 2 | [
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} | 220 | Li15Si4 | hard_negative | true | 60 | 0 | 0 | -0.219641 | true | [
"li",
"metallic"
] | null |
mp-570181 | [
"Se",
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"alpha": 90,
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} | 220 | Np3Se4 | hard_negative | false | null | 0 | 0.034453 | -1.378735 | true | [
"metallic"
] | null |
mp-570606 | [
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] | 28 | 2 | [
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"alpha": 90,
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} | 220 | Pr4Ge3 | hard_negative | false | null | 0 | 0 | -0.936156 | true | [
"metallic"
] | null |
mp-570759 | [
"Tb",
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] | 28 | 2 | [
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[
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0.6774722337722778... | {
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"alpha": 90,
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"gamma": 90
} | 220 | Tb4Bi3 | hard_negative | false | null | 0 | 0.058241 | -0.899282 | true | [
"metallic"
] | null |
mp-571144 | [
"Te",
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[
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"alpha": 90,
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"gamma": 90
} | 220 | Sm3Te4 | hard_negative | false | null | 0 | 0.05076 | -1.625256 | true | [
"metallic"
] | null |
mp-571281 | [
"N",
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[
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[
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"alpha": 90,
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} | 220 | Ge3N4 | general_inorganic | false | null | 1.6238 | 0.063471 | -0.129122 | false | null | null |
mp-571336 | [
"La",
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] | 28 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 220 | La4Pb3 | hard_negative | false | null | 0 | 0 | -0.626475 | true | [
"metallic"
] | null |
mp-571400 | [
"Se",
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[
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... | {
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"alpha": 90,
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} | 220 | Dy3Se4 | hard_negative | false | null | 0 | 0.058139 | -2.082925 | true | [
"metallic"
] | null |
mp-571474 | [
"Sn",
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] | 28 | 2 | [
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0.680693507194519,
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],
[
0.31930652260780334,
0.31930652260780334,
0.31930652260780334
],
[
0.43069347739219666,
0.06930651515722275,
0.930693507194519... | {
"a": 9.483521461486816,
"b": 9.483521461486816,
"c": 9.483521461486816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Sm4Sn3 | hard_negative | false | null | 0 | 0 | -0.744268 | true | [
"metallic"
] | null |
mp-606 | [
"As",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
0,
0.75,
0.125
],
[
0.75,
0.875,
0.5
],
[
0.25,
0.625,
0.5
],
[
0.625,
0.5,
0.25
],
[
0.375,
0,
0.25
],
[
0.5,
0.75,
0.875
],
[
0.5,
0.25,
0.625
],
[
0.25,
0.375,
0
],
[
0.75,
0.... | {
"a": 8.597804069519043,
"b": 8.597804069519043,
"c": 8.597804069519043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | U3As4 | hard_negative | false | null | 0 | 0 | -1.092849 | true | [
"metallic"
] | null |
mp-626 | [
"Rh",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 28 | 2 | [
[
0.696168839931488,
0.3038311302661896,
0.803831160068512
],
[
0.553831160068512,
0.053831133991479874,
0.4461688697338104
],
[
0.696168839931488,
0.696168839931488,
0.696168839931488
],
[
0.3038311302661896,
0.19616886973381042,
0.803831160068512
],
... | {
"a": 8.985369682312012,
"b": 8.985369682312012,
"c": 8.985369682312012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | La4Rh3 | hard_negative | false | null | 0 | 0 | -0.70523 | true | [
"metallic"
] | null |
mp-672292 | [
"Se",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0,
0.25,
0.375
],
[
0.375,
0,
0.25
],
[
0.5,
0.25,
0.625
],
[
0.25,
0.375,
0
],
[
0.25,
0.625,
0.5
],
[
0.625,
0.5,
0.25
],
[
0.5,
0.75,
0.875
],
[
0.875,
0.5,
0.75
],
[
0,
0.75,... | {
"a": 8.772193908691406,
"b": 8.772193908691406,
"c": 8.772193908691406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Gd3Se4 | hard_negative | false | null | 0 | 0.044679 | -2.060799 | true | [
"metallic"
] | null |
mp-683 | [
"C",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.5517119765281677,
0.5517119765281677,
0.5517119765281677
],
[
0.19828800857067108,
0.6982880234718323,
0.8017119765281677
],
[
0.8017119765281677,
0.19828800857067108,
0.6982880234718323
],
[
0.19828800857067108,
0.3017119765281677,
0.6982880234718323
... | {
"a": 8.69578742980957,
"b": 8.69578742980957,
"c": 8.69578742980957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pr2C3 | hard_negative | false | null | 0 | 0 | -0.283601 | true | [
"metallic"
] | null |
mp-7024 | [
"C",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.5503225326538086,
0.050322555005550385,
0.449677437543869
],
[
0.6996774673461914,
0.300322562456131,
0.8003225326538086
],
[
0.1996774524450302,
0.1996774524450302,
0.1996774524450302
],
[
0.8003225326538086,
0.6996774673461914,
0.300322562456131
],... | {
"a": 8.262636184692383,
"b": 8.262636184692383,
"c": 8.262636184692383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Tb2C3 | hard_negative | false | null | 0 | 0.022598 | -0.412299 | true | [
"metallic"
] | null |
mp-722 | [
"Se",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0.5,
0.25,
0.625
],
[
0.75,
0.875,
0.5
],
[
0.75,
0.125,
0
],
[
0.625,
0.5,
0.25
],
[
0.875,
0.5,
0.75
],
[
0,
0.25,
0.375
],
[
0,
0.75,
0.125
],
[
0.25,
0.375,
0
],
[
0.25,
0.62... | {
"a": 9.008031845092773,
"b": 9.008031845092773,
"c": 9.008031845092773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Pr3Se4 | hard_negative | false | null | 0 | 0.018691 | -2.148745 | true | [
"metallic"
] | null |
mp-787 | [
"P",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 28 | 2 | [
[
0.75,
0.375,
0.5
],
[
0.5,
0.75,
0.375
],
[
0,
0.75,
0.625
],
[
0.375,
0.5,
0.75
],
[
0.125,
0.5,
0.25
],
[
0.25,
0.125,
0.5
],
[
0.25,
0.875,
0
],
[
0,
0.25,
0.875
],
[
0.5,
0.2... | {
"a": 8.290288925170898,
"b": 8.290288925170898,
"c": 8.290288925170898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | U3P4 | hard_negative | false | null | 0 | 0 | -1.212284 | true | [
"metallic"
] | null |
mp-879 | [
"Te",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 28 | 2 | [
[
0.5,
0.25,
0.625
],
[
0.75,
0.875,
0.5
],
[
0.75,
0.125,
0
],
[
0.625,
0.5,
0.25
],
[
0.875,
0.5,
0.75
],
[
0,
0.25,
0.375
],
[
0,
0.75,
0.125
],
[
0.25,
0.375,
0
],
[
0.25,
0.62... | {
"a": 9.705692291259766,
"b": 9.705692291259766,
"c": 9.705692291259766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | La3Te4 | hard_negative | false | null | 0 | 0 | -1.84531 | true | [
"metallic"
] | null |
mp-9544 | [
"C",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.05039349943399429,
0.5503935217857361,
0.9496064782142639
],
[
0.1996064931154251,
0.8003935217857361,
0.3003934919834137
],
[
0.1996064931154251,
0.1996064931154251,
0.1996064931154251
],
[
0.3003934919834137,
0.1996064931154251,
0.8003935217857361
... | {
"a": 8.143054008483887,
"b": 8.143054008483887,
"c": 8.143054008483887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Er2C3 | hard_negative | false | null | 0 | 0.057714 | -0.268009 | true | [
"metallic"
] | null |
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