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-864641 | [
"Cl",
"Ho"
] | [
67,
67,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.280474990606308,
0.280474990606308,
0
],
[
0.7195249795913696,
0.7195249795913696,
0
],
[
0.7804750204086304,
0.21952499449253082,
0.5
],
[
0.21952499449253082,
0.7804750204086304,
0.5
]... | {
"a": 6.871106147766113,
"b": 6.871106147766113,
"c": 3.45947003364563,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | HoCl2 | hard_negative | false | null | 0 | 0.114694 | -2.051263 | true | [
"halide",
"metallic"
] | null |
mp-864647 | [
"N",
"Hf"
] | [
72,
72,
72,
72,
7,
7
] | 6 | 2 | [
[
0.2955363690853119,
0.2955363690853119,
0
],
[
0.7044636011123657,
0.7044636011123657,
0
],
[
0.2044636309146881,
0.7955363988876343,
0.5
],
[
0.7955363988876343,
0.2044636309146881,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]... | {
"a": 5.313124179840088,
"b": 5.313124179840088,
"c": 3.242098331451416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Hf2N | hard_negative | false | null | 0 | 0 | -1.407824 | true | [
"metallic"
] | null |
mp-864757 | [
"N",
"Yb"
] | [
70,
70,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.883418083190918,
0.883418083190918,
0
],
[
0.11658191680908203,
0.11658191680908203,
0
],
[
0.38341808319091797,
0.616581916809082,
0.5
],
[
0.616581916809082,
0.38341808319091797,
0.5
]... | {
"a": 3.9958856105804443,
"b": 3.9958856105804443,
"c": 4.5524516105651855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | YbN2 | hard_negative | false | null | 0 | 0 | -1.044708 | true | [
"metallic"
] | null |
mp-864918 | [
"N",
"Np"
] | [
93,
93,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8180209994316101,
0.8180209994316101,
0
],
[
0.1819790005683899,
0.1819790005683899,
0
],
[
0.3180209994316101,
0.6819790005683899,
0.5
],
[
0.6819790005683899,
0.3180209994316101,
0.5
]... | {
"a": 4.907319068908691,
"b": 4.907319068908691,
"c": 3.4798760414123535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | NpN2 | hard_negative | false | null | 0 | 0.124247 | -1.243068 | true | [
"metallic"
] | null |
mp-864986 | [
"Br",
"Dy"
] | [
66,
66,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2818959951400757,
0.2818959951400757,
0
],
[
0.7181040048599243,
0.7181040048599243,
0
],
[
0.7818959951400757,
0.21810400485992432,
0.5
],
[
0.21810400485992432,
0.7818959951400757,
0.5
... | {
"a": 7.28517484664917,
"b": 7.28517484664917,
"c": 3.6463570594787598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | DyBr2 | hard_negative | false | null | 0 | 0.123911 | -1.876315 | true | [
"halide",
"metallic"
] | null |
mp-865305 | [
"O",
"U"
] | [
92,
92,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3089419901371002,
0.3089419901371002,
0
],
[
0.6910579800605774,
0.6910579800605774,
0
],
[
0.8089420199394226,
0.1910579949617386,
0.5
],
[
0.1910579949617386,
0.8089420199394226,
0.5
]... | {
"a": 5.138505935668945,
"b": 5.138505935668945,
"c": 3.590106964111328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | UO2 | hard_negative | false | null | 0 | 0.125823 | -3.624621 | true | [
"oxide",
"metallic"
] | null |
mp-865534 | [
"Br",
"Y"
] | [
39,
39,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2827869951725006,
0.2827869951725006,
0
],
[
0.717212975025177,
0.717212975025177,
0
],
[
0.782787024974823,
0.2172130048274994,
0.5
],
[
0.2172130048274994,
0.782787024974823,
0.5
]
] | {
"a": 7.295379161834717,
"b": 7.295379161834717,
"c": 3.6884090900421143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | YBr2 | hard_negative | false | null | 0 | 0.158909 | -1.890311 | true | [
"halide",
"metallic"
] | null |
mp-865716 | [
"Cl",
"Yb"
] | [
70,
70,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.27949878573417664,
0.27949878573417664,
0
],
[
0.7205012440681458,
0.7205012440681458,
0
],
[
0.7794987559318542,
0.22050121426582336,
0.5
],
[
0.22050121426582336,
0.7794987559318542,
0.5... | {
"a": 6.7190752029418945,
"b": 6.7190752029418945,
"c": 3.3788812160491943,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | YbCl2 | general_inorganic | false | null | 5.3995 | 0.185847 | -2.024525 | false | [
"halide"
] | null |
mp-865934 | [
"F",
"Yb"
] | [
70,
70,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.31731751561164856,
0.31731751561164856,
0
],
[
0.6826825141906738,
0.6826825141906738,
0
],
[
0.8173174858093262,
0.18268248438835144,
0.5
],
[
0.18268248438835144,
0.8173174858093262,
0.5... | {
"a": 4.878521919250488,
"b": 4.878521919250488,
"c": 3.8657243251800537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | YbF2 | general_inorganic | false | null | 6.7331 | 0.520962 | -3.500656 | false | [
"halide"
] | null |
mp-867134 | [
"Cl",
"Sm"
] | [
62,
62,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2791919708251953,
0.2791919708251953,
0
],
[
0.7208080291748047,
0.7208080291748047,
0
],
[
0.2208080291748047,
0.7791919708251953,
0.5
],
[
0.7791919708251953,
0.2208080291748047,
0.5
]... | {
"a": 7.036192417144775,
"b": 7.036192417144775,
"c": 3.502253532409668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | SmCl2 | hard_negative | false | null | 0 | 0.124627 | -2.166716 | true | [
"halide",
"metallic"
] | null |
mp-867166 | [
"O",
"Pu"
] | [
94,
94,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8110114932060242,
0.8110114932060242,
0
],
[
0.18898852169513702,
0.18898852169513702,
0
],
[
0.31101149320602417,
0.6889885067939758,
0.5
],
[
0.6889885067939758,
0.31101149320602417,
0.5... | {
"a": 5.053282260894775,
"b": 5.053282260894775,
"c": 3.5905091762542725,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PuO2 | hard_negative | false | null | 0 | 0.10503 | -3.388037 | true | [
"oxide",
"metallic"
] | null |
mp-867259 | [
"Cl",
"Rh"
] | [
45,
45,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.302619993686676,
0.302619993686676,
0
],
[
0.697380006313324,
0.697380006313324,
0
],
[
0.802619993686676,
0.19738000631332397,
0.5
],
[
0.19738000631332397,
0.802619993686676,
0.5
]
] | {
"a": 5.689972877502441,
"b": 5.689972877502441,
"c": 3.7283670902252197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | RhCl2 | hard_negative | false | null | 0 | 0.194944 | -0.502509 | true | [
"halide",
"metallic"
] | null |
mp-867358 | [
"Cl",
"Pu"
] | [
94,
94,
17,
17,
17,
17
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.7815588712692261,
0.7815588712692261,
0
],
[
0.21844109892845154,
0.21844109892845154,
0
],
[
0.7184411287307739,
0.28155890107154846,
0.5
],
[
0.28155890107154846,
0.7184411287307739,
0.5... | {
"a": 7.0610527992248535,
"b": 7.0610527992248535,
"c": 3.6946330070495605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PuCl2 | hard_negative | false | null | 0 | 0 | -2.152299 | true | [
"halide",
"metallic"
] | null |
mp-867500 | [
"I",
"Pu"
] | [
94,
94,
53,
53,
53,
53
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.7877664566040039,
0.7877664566040039,
0
],
[
0.2122335135936737,
0.2122335135936737,
0
],
[
0.2877664864063263,
0.7122335433959961,
0.5
],
[
0.7122335433959961,
0.2877664864063263,
0.5
]... | {
"a": 7.887077331542969,
"b": 7.887077331542969,
"c": 4.232397556304932,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | PuI2 | hard_negative | false | null | 0 | 0.017157 | -1.11721 | true | [
"halide",
"metallic"
] | null |
mp-973953 | [
"Cl",
"Nd"
] | [
60,
60,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2802110016345978,
0.2802110016345978,
0
],
[
0.7197890281677246,
0.7197890281677246,
0
],
[
0.7802109718322754,
0.21978899836540222,
0.5
],
[
0.21978899836540222,
0.7802109718322754,
0.5
... | {
"a": 7.161318778991699,
"b": 7.161318778991699,
"c": 3.594449996948242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | NdCl2 | hard_negative | false | null | 0 | 0.087846 | -2.210737 | true | [
"halide",
"metallic"
] | null |
mp-974603 | [
"F",
"Hg"
] | [
80,
80,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3060082793235779,
0.3060082793235779,
0
],
[
0.6939917206764221,
0.6939917206764221,
0
],
[
0.19399172067642212,
0.8060082793235779,
0.5
],
[
0.8060082793235779,
0.19399172067642212,
0.5
... | {
"a": 5.1678690910339355,
"b": 5.1678690910339355,
"c": 3.7593603134155273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | HgF2 | general_inorganic | false | null | 0.3963 | 0.059157 | -1.513354 | false | [
"halide"
] | null |
mp-976802 | [
"F",
"K"
] | [
19,
19,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8617891073226929,
0.8617891073226929,
0
],
[
0.13821090757846832,
0.13821090757846832,
0
],
[
0.6382108926773071,
0.36178910732269287,
0.5
],
[
0.36178910732269287,
0.6382108926773071,
0.5... | {
"a": 4.9474287033081055,
"b": 4.9474287033081055,
"c": 4.940907955169678,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | KF2 | general_inorganic | false | null | 1.4456 | 0 | -2.117461 | false | [
"halide"
] | null |
mp-978985 | [
"Br",
"Sn"
] | [
50,
50,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2986551821231842,
0.2986551821231842,
0
],
[
0.7013447880744934,
0.7013447880744934,
0
],
[
0.2013448029756546,
0.7986552119255066,
0.5
],
[
0.7986552119255066,
0.2013448029756546,
0.5
]... | {
"a": 7.046982288360596,
"b": 7.046982288360596,
"c": 4.425917148590088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | SnBr2 | general_inorganic | false | null | 1.656 | 0.040465 | -1.132881 | false | [
"halide"
] | null |
mp-980938 | [
"Al",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0.7031089663505554,
0.7031089663505554,
0
],
[
0.29689106345176697,
0.29689106345176697,
0
],
[
0.7968910336494446,
0.20310895144939423,
0.5
],
[
0.20310895144939423,
0.7968910336494446,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
... | {
"a": 8.237933158874512,
"b": 8.237933158874512,
"c": 7.650735378265381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Tb3Al2 | hard_negative | false | null | 0 | 0.024197 | -0.376058 | true | [
"metallic"
] | null |
mp-982635 | [
"Al",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.34816956520080566,
0.34816956520080566,
0
],
[
0.6518304347991943,
0.6518304347991943,
0
],
[
0.15183043479919434,
0.8481695652008057,
... | {
"a": 8.074454307556152,
"b": 8.074454307556152,
"c": 7.501199245452881,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Tm3Al2 | hard_negative | false | null | 0 | 0 | -0.381802 | true | [
"metallic"
] | null |
mp-982734 | [
"N",
"W"
] | [
74,
74,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8026710152626038,
0.8026710152626038,
0
],
[
0.19732899963855743,
0.19732899963855743,
0
],
[
0.30267098546028137,
0.6973289847373962,
0.5
],
[
0.6973289847373962,
0.30267098546028137,
0.5... | {
"a": 4.850496768951416,
"b": 4.850496768951416,
"c": 2.9645121097564697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | WN2 | hard_negative | false | null | 0 | 0.225733 | -0.238688 | true | [
"metallic"
] | null |
mp-996 | [
"O",
"Os"
] | [
76,
76,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30825528502464294,
0.30825528502464294,
0
],
[
0.8082552552223206,
0.19174471497535706,
0.5
],
[
0.19174471497535706,
0.8082552552223206,
0.5
],
[
0.6917447447776794,
0.6917447447776794,
0... | {
"a": 4.478209495544434,
"b": 4.478209495544434,
"c": 3.2091238498687744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | OsO2 | hard_negative | false | null | 0 | 0 | -1.343401 | true | [
"oxide",
"metallic"
] | null |
mp-1018721 | [
"O",
"Hf"
] | [
72,
72,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.6972078680992126
],
[
0.5,
0,
0.8027921319007874
],
[
0.5,
0,
0.30279213190078735
],
[
0,
0.5,
0.19720788300037384
]
] | {
"a": 3.5580193996429443,
"b": 3.5580193996429443,
"c": 5.171861171722412,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | HfO2 | general_inorganic | false | null | 4.6678 | 0.050884 | -3.968927 | false | [
"oxide"
] | null |
mp-1103625 | [
"Se",
"Np"
] | [
93,
93,
93,
93,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0,
0.5,
0.5991701483726501
],
[
0.5,
0,
0.40082982182502747
],
[
0.5,
0,
0.9008298516273499
],
[
0,
0.5,
0.09917017072439194
],
[
0.5,
0.2582296133041382,
0.14726053178310394
],
[
0.7417703866958618,
0.5,
0.852739453315734... | {
"a": 5.5069661140441895,
"b": 5.5069661140441895,
"c": 10.762903213500977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | Np2Se5 | hard_negative | false | null | 0 | 0 | -1.311018 | true | [
"metallic"
] | null |
mp-1198150 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 40 | 2 | [
[
0,
0,
0.2439049929380417
],
[
0.5,
0.5,
0.7439050078392029
],
[
0.5,
0.5,
0.2560949921607971
],
[
0,
0,
0.7560949921607971
],
[
0,
0.5,
0.2772020101547241
],
[
0,
0.5,
0.7772020101547241
],
[
0.5,
0,
0.2227... | {
"a": 9.872244834899902,
"b": 9.872244834899902,
"c": 13.685394287109375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | Bi2Se3 | general_inorganic | false | null | 0.5469 | 0.148105 | -0.285971 | false | null | null |
mp-1372 | [
"As",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 2 | [
[
0.5,
0.7429589629173279,
0.14700272679328918
],
[
0.7570410370826721,
0,
0.6470026969909668
],
[
0.24295896291732788,
0,
0.6470026969909668
],
[
0,
0.7570410370826721,
0.3529972732067108
],
[
0,
0.24295896291732788,
0.3529972732067108
]... | {
"a": 9.058996200561523,
"b": 9.058996200561523,
"c": 12.731616020202637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | Cd3As2 | general_inorganic | false | null | 0.1805 | 0.002005 | -0.063835 | false | null | null |
mp-15700 | [
"Zn",
"As"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 2 | [
[
0.5,
0.7219864726066589,
0.6100534796714783
],
[
0.7780135273933411,
0,
0.11005347222089767
],
[
0.22198647260665894,
0,
0.11005347222089767
],
[
0,
0.7780135273933411,
0.8899465203285217
],
[
0,
0.22198647260665894,
0.8899465203285217
... | {
"a": 8.326812744140625,
"b": 8.326812744140625,
"c": 11.735780715942383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | Zn3As2 | hard_negative | false | null | 0 | 0.00401 | -0.139612 | true | [
"metallic"
] | null |
mp-2048 | [
"Te",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 64 | 2 | [
[
0.0964910015463829,
0.8241569995880127,
0.75279301404953
],
[
0.6755250096321106,
0.09615200012922287,
0.7537810206413269
],
[
0.40384799242019653,
0.1755249947309494,
0.2537809908390045
],
[
0.5961520075798035,
0.8244749903678894,
0.2537809908390045
]... | {
"a": 18.603483200073242,
"b": 18.603483200073242,
"c": 6.290211200714111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | TlTe | hard_negative | false | null | 0 | 0 | -0.469588 | true | [
"metallic"
] | null |
mp-2071 | [
"P",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
0.5,
0.7175084352493286,
0.6064738035202026
],
[
0.7824915647506714,
0,
0.10647380352020264
],
[
0.2175084352493286,
0,
0.10647380352020264
],
[
0,
0.7824915647506714,
0.8935261964797974
],
[
0,
0.2175084352493286,
0.8935261964797974
],... | {
"a": 8.036358833312988,
"b": 8.036358833312988,
"c": 11.320029258728027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | Zn3P2 | general_inorganic | false | null | 0.3144 | 0 | -0.256627 | false | null | null |
mp-23192 | [
"I",
"Hg"
] | [
80,
80,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.13679759204387665
],
[
0.5,
0,
0.6367976069450378
],
[
0,
0.5,
0.36320242285728455
],
[
0,
0.5,
0.8632023930549622
]
] | {
"a": 4.460389614105225,
"b": 4.460389614105225,
"c": 12.86764907836914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | HgI2 | general_inorganic | false | null | 1.3324 | 0 | -0.564617 | false | [
"halide"
] | null |
mp-2441 | [
"P",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
0.7110810875892639,
0,
0.8822715282440186
],
[
0.5,
0.2110811173915863,
0.38227152824401855
],
[
0.5,
0.7889189124107361,
0.38227152824401855
],
[
0.2110811173915863,
0.5,
0.6177284717559814
],
[
0.7889189124107361,
0.5,
0.617728471755981... | {
"a": 8.802574157714844,
"b": 8.802574157714844,
"c": 12.349603652954102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | Cd3P2 | hard_negative | false | null | 0.0018 | 0 | -0.123178 | false | null | null |
mp-2574 | [
"O",
"Zr"
] | [
40,
40,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.30177491903305054
],
[
0,
0.5,
0.8017749190330505
],
[
0.5,
0,
0.6982250809669495
],
[
0.5,
0,
0.19822509586811066
]
] | {
"a": 3.600168466567993,
"b": 3.600168466567993,
"c": 5.225155830383301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | ZrO2 | general_inorganic | false | null | 3.8514 | 0.027125 | -3.786493 | false | [
"oxide"
] | null |
mp-28212 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.296122670173645,
0,
0.29570457339286804
],
[
0.5,
0.20387732982635498,
0.7957046031951904
],
[
0.796122670173645,
0.5,
0.20429542660713196
],
[
0.5,
0.796122670173645,
0.7957046031951904
],
[
0.20387732982635498,
0.5,
0.2042954266071319... | {
"a": 6.71561861038208,
"b": 6.71561861038208,
"c": 4.84182071685791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | Nb4O5 | hard_negative | false | null | 0 | 0.023646 | -2.467337 | true | [
"oxide",
"metallic"
] | null |
mp-510751 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.246055006980896,
0.5,
0.7532740235328674
],
[
0.5,
0.246055006980896,
0.24672600626945496
],
[
0.5,
0.753944993019104,
0.24672600626945496
],
[
0.753944993019104,
0.5,
0.7532740235328674
],
[
0.746055006980896,
0,
0.7467259764671326
]... | {
"a": 5.748392105102539,
"b": 5.748392105102539,
"c": 12.651573181152344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | CuO | hard_negative | false | null | 0 | 0.179534 | -0.763261 | true | [
"oxide",
"metallic"
] | null |
mp-567279 | [
"Cl",
"Zn"
] | [
30,
30,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.12313664704561234
],
[
0,
0.5,
0.37686336040496826
],
[
0,
0.5,
0.8768633604049683
],
[
0.5,
0,
0.6231366395950317
]
] | {
"a": 3.685382604598999,
"b": 3.685382604598999,
"c": 10.88669490814209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | ZnCl2 | general_inorganic | false | null | 3.8828 | 0.001596 | -1.289415 | false | [
"halide"
] | null |
mp-567944 | [
"B",
"Cl"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0,
0.9028159976005554,
0.39837199449539185
],
[
0.4028159976005554,
0.5,
0.8983719944953918
],
[
0.5971840023994446,
0.5,
0.8983719944953918
],
[
0.09718400239944458,
0,
0.6016280055046082
],
[
0.9028159976005554,
0,
0.6016280055046082
... | {
"a": 8.690726280212402,
"b": 8.690726280212402,
"c": 5.8800458908081055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | BCl | general_inorganic | false | null | 3.3203 | 0.281124 | -0.413984 | false | [
"halide"
] | null |
mp-568742 | [
"I",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
80,
80,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.2511882781982422,
0.5,
0.875311553478241
],
[
0.5,
0.7488117218017578,
0.12468841671943665
],
[
0.7511882781982422,
0,
0.624688446521759
],
[
0.5,
0.2511882781982422,
0.12468841671943665
],
[
0.7488117218017578,
0.5,
0.875311553478241
... | {
"a": 8.991209030151367,
"b": 8.991209030151367,
"c": 12.706446647644043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | HgI2 | general_inorganic | false | null | 1.3751 | 0.000725 | -0.563892 | false | [
"halide"
] | null |
mp-776104 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.24914999306201935,
0.24914999306201935,
0.5
],
[
0.24914999306201935,
0.7508500218391418,
0.5
],
[
0.5,
0,
0.9639859795570374
],
[
0.5,
0.5,
0.244487002491951
],
[
0.5,
0,
0.46398600935935974
],
[
0.5,
0.5,
0.75551301240... | {
"a": 9.363861083984375,
"b": 9.363861083984375,
"c": 6.665703773498535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | K2O | general_inorganic | false | null | 1.169 | 0.051067 | -1.182811 | false | [
"oxide"
] | null |
mp-1091 | [
"Sm",
"Au"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
79,
79,
79,
79,
79,
79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 56 | 2 | [
[
0.6749023199081421,
0.1749023050069809,
0.038756389170885086
],
[
0.3250977098941803,
0.8250976800918579,
0.038756389170885086
],
[
0.3250977098941803,
0.1749023050069809,
0.5387563705444336
],
[
0.6749023199081421,
0.8250976800918579,
0.5387563705444336... | {
"a": 10.488462448120117,
"b": 10.488462448120117,
"c": 9.843250274658203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 138 | SmAu6 | hard_negative | false | null | 0 | 0 | -0.42189 | true | [
"metallic"
] | null |
mp-1120780 | [
"Cl",
"Au"
] | [
79,
79,
79,
79,
17,
17,
17,
17
] | 8 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.9037868976593018
],
[
0.5,
0,
0.40378689765930176
],
[
0,
0.5,
0.09621310234069824
],
[
0,
0.5,
... | {
"a": 4.272362232208252,
"b": 4.272362232208252,
"c": 11.558450698852539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 138 | AuCl | general_inorganic | false | null | 1.9497 | 0.010199 | -0.254003 | false | [
"halide"
] | null |
mp-1189845 | [
"B",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | 16 | 2 | [
[
0.3708620071411133,
0.8708620071411133,
0.6193109750747681
],
[
0.6291379928588867,
0.8708620071411133,
0.11931099742650986
],
[
0.3708620071411133,
0.12913799285888672,
0.11931099742650986
],
[
0.6291379928588867,
0.12913799285888672,
0.6193109750747681... | {
"a": 6.6929240226745605,
"b": 6.6929240226745605,
"c": 3.9001400470733643,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 138 | FeB | hard_negative | false | null | 0 | 0.356722 | -0.031225 | true | [
"metallic"
] | null |
mp-1199277 | [
"Dy",
"Au"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 56 | 2 | [
[
0.323368638753891,
0.8233686685562134,
0.0392940416932106
],
[
0.323368638753891,
0.176631361246109,
0.5392940640449524
],
[
0.6766313314437866,
0.8233686685562134,
0.5392940640449524
],
[
0.6766313314437866,
0.176631361246109,
0.0392940416932106
],
... | {
"a": 10.388801574707031,
"b": 10.388801574707031,
"c": 9.843390464782715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 138 | DyAu6 | hard_negative | false | null | 0 | 0.007947 | -0.407992 | true | [
"metallic"
] | null |
mp-1199447 | [
"Ho",
"Au"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 56 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 138 | HoAu6 | general_inorganic | false | null | 0.1695 | 0.007518 | -0.457364 | false | null | null |
mp-1201168 | [
"Tb",
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... | 56 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 138 | TbAu6 | hard_negative | false | null | 0 | 0.009017 | -0.41135 | true | [
"metallic"
] | null |
mp-1208572 | [
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... | 64 | 2 | [
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[
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0.93243598937988... | {
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"alpha": 90,
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"gamma": 90
} | 138 | VO3 | general_inorganic | false | null | 0.9803 | 0.990099 | -1.012795 | false | [
"oxide"
] | null |
mp-27725 | [
"I",
"Au"
] | [
79,
79,
79,
79,
53,
53,
53,
53
] | 8 | 2 | [
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[
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... | {
"a": 4.409404277801514,
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"c": 14.2006196975708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 138 | AuI | general_inorganic | false | null | 2.0942 | 0 | -0.265866 | false | [
"halide"
] | null |
mp-505366 | [
"Br",
"Au"
] | [
79,
79,
79,
79,
35,
35,
35,
35
] | 8 | 2 | [
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[
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... | {
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"c": 13.067809104919434,
"alpha": 90,
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"gamma": 90
} | 138 | AuBr | general_inorganic | false | null | 1.6885 | 0 | -0.402991 | false | [
"halide"
] | null |
mp-600109 | [
"O",
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14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
... | 180 | 2 | [
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[
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"c": 34.48404312133789,
"alpha": 90,
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"gamma": 90
} | 138 | SiO2 | general_inorganic | false | null | 5.5665 | 0.030307 | -3.242524 | false | [
"oxide",
"silicate"
] | null |
mp-616575 | [
"B",
"Mn"
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25,
25,
25,
25,
25,
25,
25,
5,
5,
5,
5,
5,
5,
5,
5
] | 16 | 2 | [
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[
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... | {
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"c": 3.9608089923858643,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 138 | MnB | hard_negative | false | null | 0 | 0.499735 | -0.028448 | true | [
"metallic"
] | null |
mp-1007664 | [
"Pd",
"In"
] | [
49,
49,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
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[
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] | {
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"c": 7.518997669219971,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | InPd3 | hard_negative | false | null | 0 | 0.005576 | -0.486647 | true | [
"metallic"
] | null |
mp-1007855 | [
"Fe",
"Ni"
] | [
26,
26,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
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[
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[
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] | {
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"c": 7.079184055328369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | FeNi3 | hard_negative | false | null | 0 | 0.017033 | -0.072727 | true | [
"metallic"
] | null |
mp-1007862 | [
"Fe",
"Ni"
] | [
26,
26,
26,
26,
26,
26,
28,
28
] | 8 | 2 | [
[
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0
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[
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0.75
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[
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0,
0
],
[
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]
] | {
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"c": 7.461237907409668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Fe3Ni | hard_negative | false | null | 0 | 0.076376 | 0.042764 | true | [
"metallic"
] | null |
mp-1007923 | [
"Cr",
"Ni"
] | [
24,
24,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
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0
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[
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[
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[
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]
] | {
"a": 3.4986891746520996,
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"c": 7.103178024291992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CrNi3 | hard_negative | false | null | 0 | 0.040154 | 0.040154 | true | [
"metallic"
] | null |
mp-1008284 | [
"Cr",
"Ni"
] | [
24,
24,
24,
24,
24,
24,
28,
28
] | 8 | 2 | [
[
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0
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[
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[
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[
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0
],
[
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]
] | {
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"c": 7.153902053833008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cr3Ni | hard_negative | false | null | 0 | 0.190397 | 0.190397 | true | [
"metallic"
] | null |
mp-1008601 | [
"Zr",
"Ag"
] | [
40,
40,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
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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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"c": 9.009836196899414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrAg2 | hard_negative | false | null | 0.0013 | 0.040338 | -0.04556 | false | null | null |
mp-1008617 | [
"Ag",
"Yb"
] | [
70,
70,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
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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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]
] | {
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"c": 9.10359001159668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YbAg2 | hard_negative | false | null | 0 | 0 | -0.359085 | true | [
"metallic"
] | null |
mp-1008682 | [
"S",
"Ti"
] | [
22,
22,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0.5,
0
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[
0,
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0.5
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[
0.5,
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[
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[
0,
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],
[
0.5,
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]
] | {
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"c": 9.558788299560547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiS2 | hard_negative | false | null | 0 | 0.444168 | -1.163346 | true | [
"sulfide",
"metallic"
] | null |
mp-1008806 | [
"C",
"Re"
] | [
75,
75,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
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[
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0.5,
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[
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[
0,
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[
0.5,
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]
] | {
"a": 2.7808539867401123,
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"c": 6.73767614364624,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ReC2 | hard_negative | false | null | 0 | 1.530159 | 1.503487 | true | [
"metallic"
] | null |
mp-1008860 | [
"S",
"Nb"
] | [
41,
41,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
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[
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[
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[
0,
0,
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[
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]
] | {
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"b": 3.0656919479370117,
"c": 13.385798454284668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NbS2 | hard_negative | false | null | 0 | 0.26912 | -1.079421 | true | [
"sulfide",
"metallic"
] | null |
mp-1009071 | [
"C",
"Ir"
] | [
77,
77,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
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[
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[
0,
0,
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[
0.5,
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]
] | {
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"c": 5.388432025909424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | IrC2 | hard_negative | false | null | 0 | 1.45495 | 1.45495 | true | [
"metallic"
] | null |
mp-1009238 | [
"Hf",
"Tl"
] | [
72,
72,
72,
72,
81,
81
] | 6 | 2 | [
[
0.5,
0.5,
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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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"c": 10.67539119720459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf2Tl | hard_negative | false | null | 0 | 0 | -0.030792 | true | [
"metallic"
] | null |
mp-1009657 | [
"N",
"Ca"
] | [
20,
20,
7,
7,
7,
7
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
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[
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[
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[
0,
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[
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]
] | {
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"c": 5.969604969024658,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CaN2 | hard_negative | false | null | 0 | 0 | -0.639266 | true | [
"metallic"
] | null |
mp-1009827 | [
"Si",
"Ba"
] | [
56,
56,
14,
14,
14,
14
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
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[
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[
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[
0,
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],
[
0.5,
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]
] | {
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"c": 8.885729789733887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaSi2 | hard_negative | false | null | 0 | 0.479094 | 0.166201 | true | [
"metallic"
] | null |
mp-1009834 | [
"Al",
"Ru"
] | [
13,
13,
13,
13,
44,
44
] | 6 | 2 | [
[
0.5,
0.5,
0.1592021882534027
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[
0,
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[
0,
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[
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[
0,
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0
],
[
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]
] | {
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"c": 8.443611145019531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al2Ru | hard_negative | false | null | 0 | 0.019734 | -0.761367 | true | [
"metallic"
] | null |
mp-10106 | [
"Ca",
"As"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
33,
33,
33,
33
] | 12 | 2 | [
[
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[
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[
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[
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0,
0.679206371307373
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.32079362869262695
],
[
0.5,
0.5,
0.17920638620853424
]... | {
"a": 4.562312602996826,
"b": 4.562312602996826,
"c": 15.807525634765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca2As | hard_negative | false | null | 0 | 0.047129 | -1.110495 | true | [
"metallic"
] | null |
mp-1011375 | [
"Se",
"Ce"
] | [
58,
58,
34,
34,
34,
34
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.34645500779151917
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[
0,
0,
0.15354500710964203
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[
0,
0,
0.8464549779891968
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[
0.5,
0.5,
0.6535450220108032
]
] | {
"a": 3.837225914001465,
"b": 3.837225914001465,
"c": 9.439231872558594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CeSe2 | hard_negative | false | null | 0 | 0.166589 | -1.772539 | true | [
"metallic"
] | null |
mp-1014229 | [
"Ti",
"Zn"
] | [
22,
22,
22,
22,
30,
30
] | 6 | 2 | [
[
0,
0,
0.6637399792671204
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[
0.5,
0.5,
0.8362600207328796
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[
0.5,
0.5,
0.16373997926712036
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[
0,
0,
0.33626002073287964
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.0210254192352295,
"b": 3.0210254192352295,
"c": 10.584342002868652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti2Zn | hard_negative | false | null | 0 | 0 | -0.156693 | true | [
"metallic"
] | null |
mp-1014231 | [
"Zn",
"Hf"
] | [
72,
72,
72,
72,
30,
30
] | 6 | 2 | [
[
0.5,
0.5,
0.15863576531410217
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[
0,
0,
0.3413642346858978
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[
0,
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0.6586357355117798
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0.5,
0.5,
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2244603633880615,
"b": 3.2244603633880615,
"c": 11.203306198120117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf2Zn | hard_negative | false | null | 0 | 0 | -0.202638 | true | [
"metallic"
] | null |
mp-1014303 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
7,
7,
7,
7
] | 10 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.15315400063991547
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[
0,
0,
0.3468460142612457
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[
0.5,
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0.5
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[
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0.5,
0.5,
0.8468459844589233
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[
0.5,
0.5,
0.3316510021686554
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[
0,
... | {
"a": 2.8653578758239746,
"b": 2.8653578758239746,
"c": 11.53534984588623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cr3N2 | hard_negative | false | null | 0 | 0.087926 | -0.511424 | true | [
"metallic"
] | null |
mp-1017511 | [
"Cr",
"Fe"
] | [
24,
24,
24,
24,
24,
24,
26,
26
] | 8 | 2 | [
[
0.5,
0.5,
0
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[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0,
0,
0.5
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[
0.5,
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0.75
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[
0,
0.5,
0.75
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.386134386062622,
"b": 3.386134386062622,
"c": 8.072114944458008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cr3Fe | hard_negative | false | null | 0 | 0.270225 | 0.270225 | true | [
"metallic"
] | null |
mp-1018102 | [
"Zr",
"Pd"
] | [
40,
40,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0.16236616671085358
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[
0,
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[
0,
0,
0.6623661518096924
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[
0.5,
0.5,
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]
] | {
"a": 3.451090097427368,
"b": 3.451090097427368,
"c": 8.670477867126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrPd2 | hard_negative | false | null | 0 | 0.011876 | -0.791982 | true | [
"metallic"
] | null |
mp-1018103 | [
"Zr",
"Au"
] | [
40,
40,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.5,
0.5,
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[
0,
0,
0.6683181524276733
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[
0.5,
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0.8316818475723267
]
] | {
"a": 3.5704426765441895,
"b": 3.5704426765441895,
"c": 8.830940246582031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrAu2 | hard_negative | false | null | 0 | 0 | -0.651382 | true | [
"metallic"
] | null |
mp-1018104 | [
"Zr",
"Cd"
] | [
40,
40,
40,
40,
48,
48
] | 6 | 2 | [
[
0.5,
0.5,
0.1688680350780487
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[
0,
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0,
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0,
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0
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[
0.5,
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0.5
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] | {
"a": 3.0905275344848633,
"b": 3.0905275344848633,
"c": 13.999685287475586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr2Cd | hard_negative | false | null | 0 | 0 | -0.136046 | true | [
"metallic"
] | null |
mp-1018105 | [
"Zn",
"Zr"
] | [
40,
40,
40,
40,
30,
30
] | 6 | 2 | [
[
0.5,
0.5,
0.1561378687620163
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[
0,
0,
0.3438621163368225
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[
0,
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[
0,
0,
0
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[
0.5,
0.5,
0.5
]
] | {
"a": 3.2873008251190186,
"b": 3.2873008251190186,
"c": 11.339508056640625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr2Zn | hard_negative | false | null | 0 | 0.016275 | -0.201094 | true | [
"metallic"
] | null |
mp-1018113 | [
"Y",
"Au"
] | [
39,
39,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
0.5,
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[
0,
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0.6651467084884644
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[
0.5,
0.5,
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]
] | {
"a": 3.722816228866577,
"b": 3.722816228866577,
"c": 9.03123950958252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YAu2 | hard_negative | false | null | 0 | 0 | -0.933109 | true | [
"metallic"
] | null |
mp-1018121 | [
"Ti",
"Pd"
] | [
22,
22,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.5,
0.5,
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[
0,
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0.6568650007247925
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[
0.5,
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]
] | {
"a": 3.2747960090637207,
"b": 3.2747960090637207,
"c": 8.776466369628906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiPd2 | hard_negative | false | null | 0 | 0.001281 | -0.648081 | true | [
"metallic"
] | null |
mp-1018123 | [
"Ti",
"Au"
] | [
22,
22,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
0.5,
0.5,
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0,
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[
0.5,
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] | {
"a": 3.437274694442749,
"b": 3.437274694442749,
"c": 8.578817367553711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiAu2 | hard_negative | false | null | 0 | 0 | -0.483343 | true | [
"metallic"
] | null |
mp-1018124 | [
"Ti",
"Rh"
] | [
22,
22,
22,
22,
45,
45
] | 6 | 2 | [
[
0.5,
0.5,
0.1615789383649826
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[
0,
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0,
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0
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] | {
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"b": 3.051990270614624,
"c": 9.815936088562012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti2Rh | hard_negative | false | null | 0 | 0 | -0.625763 | true | [
"metallic"
] | null |
mp-1018128 | [
"Sc",
"Ag"
] | [
21,
21,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
0,
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0.6666427850723267
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0.5,
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[
0,
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] | {
"a": 3.5382583141326904,
"b": 3.5382583141326904,
"c": 8.92641830444336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScAg2 | hard_negative | false | null | 0 | 0 | -0.290682 | true | [
"metallic"
] | null |
mp-1018130 | [
"C",
"Pa"
] | [
91,
91,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0.11195290833711624
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0,
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0.6119529008865356
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[
0.5,
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]
] | {
"a": 3.621162176132202,
"b": 3.621162176132202,
"c": 6.09201717376709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PaC2 | hard_negative | false | null | 0 | 0.008208 | -0.386212 | true | [
"metallic"
] | null |
mp-1018131 | [
"Ag",
"Lu"
] | [
71,
71,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
0.5,
0.5,
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0,
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[
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]
] | {
"a": 3.6378672122955322,
"b": 3.6378672122955322,
"c": 9.054933547973633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LuAg2 | hard_negative | false | null | 0 | 0 | -0.351868 | true | [
"metallic"
] | null |
mp-1018148 | [
"Sc",
"Au"
] | [
21,
21,
79,
79,
79,
79
] | 6 | 2 | [
[
0.5,
0.5,
0.5
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[
0,
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[
0,
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[
0.5,
0.5,
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[
0,
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] | {
"a": 3.544187307357788,
"b": 3.544187307357788,
"c": 8.777009963989258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScAu2 | hard_negative | false | null | 0 | 0 | -0.879586 | true | [
"metallic"
] | null |
mp-1018149 | [
"Sc",
"Cu"
] | [
21,
21,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
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0.5,
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[
0.5,
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]
] | {
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"b": 3.275864601135254,
"c": 8.32582950592041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScCu2 | hard_negative | false | null | 0 | 0 | -0.236416 | true | [
"metallic"
] | null |
mp-1018152 | [
"Lu",
"Au"
] | [
71,
71,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
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[
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0.5
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[
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0.5,
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[
0,
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[
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]
] | {
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"b": 3.644937753677368,
"c": 8.897412300109863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LuAu2 | hard_negative | false | null | 0 | 0 | -0.974849 | true | [
"metallic"
] | null |
mp-1018153 | [
"Hf",
"Au"
] | [
72,
72,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
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0.5,
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[
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[
0,
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[
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] | {
"a": 3.545710325241089,
"b": 3.545710325241089,
"c": 8.71259593963623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfAu2 | hard_negative | false | null | 0 | 0 | -0.616126 | true | [
"metallic"
] | null |
mp-1018154 | [
"Hf",
"Hg"
] | [
72,
72,
72,
72,
80,
80
] | 6 | 2 | [
[
0.5,
0.5,
0.16573481261730194
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[
0,
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[
0,
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[
0,
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[
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] | {
"a": 3.3300819396972656,
"b": 3.3300819396972656,
"c": 11.603105545043945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf2Hg | hard_negative | false | null | 0 | 0 | -0.160965 | true | [
"metallic"
] | null |
mp-1018156 | [
"Cd",
"Hf"
] | [
72,
72,
72,
72,
48,
48
] | 6 | 2 | [
[
0.5,
0.5,
0.17204315960407257
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[
0,
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[
0,
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[
0,
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[
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] | {
"a": 3.0624899864196777,
"b": 3.0624899864196777,
"c": 13.766526222229004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf2Cd | hard_negative | false | null | 0 | 0 | -0.094708 | true | [
"metallic"
] | null |
mp-1018166 | [
"Al",
"Tc"
] | [
13,
13,
43,
43,
43,
43
] | 6 | 2 | [
[
0,
0,
0
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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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]
] | {
"a": 2.975053548812866,
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"c": 9.441863059997559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AlTc2 | hard_negative | false | null | 0 | 0 | -0.467613 | true | [
"metallic"
] | null |
mp-1018177 | [
"C",
"Eu"
] | [
63,
63,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
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[
0.5,
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[
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[
0.5,
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] | {
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"b": 3.936148166656494,
"c": 6.559357643127441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | EuC2 | hard_negative | false | null | 0 | 0 | -0.181588 | true | [
"metallic"
] | null |
mp-1018178 | [
"Zn",
"Ba"
] | [
56,
56,
56,
56,
30,
30
] | 6 | 2 | [
[
0.5,
0.5,
0.12597936391830444
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[
0,
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0.37402063608169556
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[
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[
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[
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] | {
"a": 4.150898456573486,
"b": 4.150898456573486,
"c": 15.232242584228516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2Zn | hard_negative | false | null | 0 | 0 | -0.144462 | true | [
"metallic"
] | null |
mp-1018179 | [
"Al",
"Au"
] | [
13,
13,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.1562727987766266
],
[
0,
0,
0.3437272012233734
],
[
0,
0,
0.6562727689743042
],
[
0.5,
0.5,
0.8437272310256958
]
] | {
"a": 3.343029022216797,
"b": 3.343029022216797,
"c": 8.798150062561035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AlAu2 | hard_negative | false | null | 0 | 0.015902 | -0.317412 | true | [
"metallic"
] | null |
mp-10201 | [
"Ge",
"Mo"
] | [
32,
32,
32,
32,
42,
42
] | 6 | 2 | [
[
0.5,
0.5,
0.16167429089546204
],
[
0,
0,
0.33832570910453796
],
[
0,
0,
0.6616742610931396
],
[
0.5,
0.5,
0.8383257389068604
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.320192813873291,
"b": 3.320192813873291,
"c": 8.186379432678223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ge2Mo | hard_negative | false | null | 0 | 0.045288 | -0.105566 | true | [
"metallic"
] | null |
mp-1022722 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
8,
8,
8,
8
] | 10 | 2 | [
[
0,
0,
0.3392319977283478
],
[
0.5,
0.5,
0.16076800227165222
],
[
0,
0,
0
],
[
0.5,
0.5,
0.8392320275306702
],
[
0,
0,
0.6607679724693298
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.2... | {
"a": 3.9511380195617676,
"b": 3.9511380195617676,
"c": 14.257822036743164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Bi3O2 | hard_negative | false | null | 0 | 0.12657 | -0.967915 | true | [
"oxide",
"metallic"
] | null |
mp-1022728 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
8,
8,
8,
8
] | 10 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
... | {
"a": 4.045963764190674,
"b": 4.045963764190674,
"c": 7.347233772277832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cu3O2 | hard_negative | false | null | 0 | 0.160362 | -0.603459 | true | [
"oxide",
"metallic"
] | null |
mp-1038790 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
12,
12
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.751840114593506,
"b": 4.751840114593506,
"c": 9.722448348999023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce3Mg | hard_negative | false | null | 0 | 0.093452 | 0.075256 | true | [
"metallic"
] | null |
mp-1038916 | [
"Mg",
"Al"
] | [
12,
12,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] | {
"a": 4.090942859649658,
"b": 4.090942859649658,
"c": 8.240765571594238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgAl3 | hard_negative | false | null | 0 | 0.025026 | 0.016107 | true | [
"metallic"
] | null |
mp-1039229 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
20,
20,
30,
30
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.01811408996582,
"b": 5.01811408996582,
"c": 10.52320384979248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca3Zn | hard_negative | false | null | 0 | 0.15884 | 0.024939 | true | [
"metallic"
] | null |
mp-1039293 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
48,
48
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.4760050773620605,
"b": 4.4760050773620605,
"c": 8.634148597717285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Cd | hard_negative | false | null | 0 | 0.037849 | -0.013019 | true | [
"metallic"
] | null |
mp-1039344 | [
"Sn",
"Bi"
] | [
50,
50,
50,
50,
50,
50,
83,
83
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.7025041580200195,
"b": 4.7025041580200195,
"c": 10.566171646118164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sn3Bi | hard_negative | false | null | 0 | 0.107066 | 0.107066 | true | [
"metallic"
] | null |
mp-1039347 | [
"Sn",
"Bi"
] | [
50,
50,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] | {
"a": 4.701161861419678,
"b": 4.701161861419678,
"c": 11.328089714050293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SnBi3 | hard_negative | false | null | 0 | 0.133585 | 0.133585 | true | [
"metallic"
] | null |
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