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-23309 | [
"Cl",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0,
0,
0.3333161175251007
],
[
0.6666666865348816,
0.3333333432674408,
0.00001720333420962561
],
[
0.6666666865348816,
0.3333333432674408,
0.6666494607925415
],
[
0.3333333432674408,
0.6666666865348816,
0.3333505392074585
],
[
0.3333333432674408,
... | {
"a": 6.408719062805176,
"b": 6.408719062805176,
"c": 18.251073837280273,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ScCl3 | general_inorganic | false | null | 3.8723 | 0 | -2.343001 | false | [
"halide"
] | null |
mp-24043 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | 108 | 2 | [
[
0.23900039494037628,
0.3082527220249176,
0.565359890460968
],
[
0.4025856554508209,
0.4276662766933441,
0.23202654719352722
],
[
0.3584139347076416,
0.2640810012817383,
0.8986932039260864
],
[
0.4276662766933441,
0.0250806026160717,
0.7679734826087952
... | {
"a": 12.471600532531738,
"b": 12.471600532531738,
"c": 6.051806449890137,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | H2O | general_inorganic | false | null | 5.4391 | 0.005572 | -1.274431 | false | [
"oxide"
] | null |
mp-2426125 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 84 | 2 | [
[
0.7620446681976318,
0.8350460529327393,
0.5802217125892639
],
[
0.0730014219880104,
0.23795536160469055,
0.5802217125892639
],
[
0.16495394706726074,
0.9269985556602478,
0.5802217125892639
],
[
0.23795536160469055,
0.16495394706726074,
0.4197782874107361... | {
"a": 13.30119514465332,
"b": 13.30119514465332,
"c": 13.426368713378906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Mg9Sn5 | hard_negative | false | null | 0 | 0.002169 | -0.158962 | true | [
"metallic"
] | null |
mp-2629 | [
"O",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 57 | 2 | [
[
0.04675954580307007,
0.25476157665252686,
0.653712272644043
],
[
0.2080020308494568,
0.9532404541969299,
0.653712272644043
],
[
0.7452384233474731,
0.7919979691505432,
0.653712272644043
],
[
0.9532404541969299,
0.7452384233474731,
0.34628772735595703
]... | {
"a": 10.340922355651855,
"b": 10.340922355651855,
"c": 9.576089859008789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ce7O12 | hard_negative | false | null | 0 | 0 | -3.917592 | true | [
"oxide",
"metallic"
] | null |
mp-27127 | [
"O",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 78 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8496250510215759
],
[
0.3333333432674408,
0.6666666865348816,
0.4837082624435425
],
[
0.04793090373277664,
0.6451448798179626,
0.24553468823432922
],
[
0.5972139835357666,
0.952069103717804,
0.24553468823432922
... | {
"a": 9.34323787689209,
"b": 9.34323787689209,
"c": 14.756050109863281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Te4O9 | general_inorganic | false | null | 2.2225 | 0.001213 | -1.452282 | false | [
"oxide"
] | null |
mp-27533 | [
"P",
"Pd"
] | [
15,
15,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 51 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.38157662749290466
],
[
0.3333333432674408,
0.6666666865348816,
0.9517567157745361
],
[
0,
0,
0.7149099707603455
],
[
0,
0,
0.28509002923965454
],
[
0.6666666865348816,
0.3333333432674408,
0.048243... | {
"a": 7.157066345214844,
"b": 7.157066345214844,
"c": 17.264312744140625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | P2Pd15 | hard_negative | false | null | 0 | 0.004536 | -0.25358 | true | [
"metallic"
] | null |
mp-27734 | [
"Cr",
"Br"
] | [
24,
24,
24,
24,
24,
24,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9998602867126465
],
[
0.6666666865348816,
0.3333333432674408,
0.6668063998222351
],
[
0.3333333432674408,
0.6666666865348816,
0.3331936001777649
],
[
0.3333333432674408,
0.6666666865348816,
0.00013971833686809987... | {
"a": 6.378515720367432,
"b": 6.378515720367432,
"c": 18.94789695739746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CrBr3 | general_inorganic | false | null | 1.2759 | 0 | -1.217404 | false | [
"halide"
] | null |
mp-28117 | [
"Cl",
"V"
] | [
23,
23,
23,
23,
23,
23,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.6665621995925903
],
[
0.3333333432674408,
0.6666666865348816,
0.3334377706050873
],
[
0.3333333432674408,
0.6666666865348816,
0.9998955726623535
],
[
0,
0,
0.6667711138725281
],
[
0,
0,
0.33322888... | {
"a": 6.055349826812744,
"b": 6.055349826812744,
"c": 17.993507385253906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | VCl3 | hard_negative | false | null | 0 | 0 | -1.523692 | true | [
"halide",
"metallic"
] | null |
mp-28241 | [
"Zr",
"I"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 54 | 2 | [
[
0.96026211977005,
0.8601288795471191,
0.13154511153697968
],
[
0.8998667597770691,
0.03973791003227234,
0.13154511153697968
],
[
0.13987113535404205,
0.10013323277235031,
0.13154511153697968
],
[
0.03973791003227234,
0.13987113535404205,
0.86845487356185... | {
"a": 14.786399841308594,
"b": 14.786399841308594,
"c": 10.254291534423828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ZrI2 | hard_negative | false | null | 0.0754 | 0.059022 | -1.086331 | false | [
"halide"
] | null |
mp-2832 | [
"Cr",
"Se"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.32427704334259033
],
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0.6666666865348816,
0.3333333432674408,
0.009056293405592442
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
... | {
"a": 6.334020614624023,
"b": 6.334020614624023,
"c": 17.655702590942383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Cr2Se3 | hard_negative | false | null | 0 | 0 | -0.810428 | true | [
"metallic"
] | null |
mp-28483 | [
"Br",
"W"
] | [
74,
74,
74,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 21 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.9756449460983276,
0.33838772773742676,
0.2539927661418915
],
[
0.6616122722625732,
0.63725721836090... | {
"a": 6.560466289520264,
"b": 6.560466289520264,
"c": 17.896530151367188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | WBr6 | general_inorganic | false | null | 1.0699 | 0 | -0.934511 | false | [
"halide"
] | null |
mp-28495 | [
"Br",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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35,
35,
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35,
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35,
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35,
35,
35,
35,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 54 | 2 | [
[
0.5593022108078003,
0.3750216066837311,
0.47418177127838135
],
[
0.6249784231185913,
0.18428058922290802,
0.47418177127838135
],
[
0.8157194256782532,
0.4406977891921997,
0.47418177127838135
],
[
0.7740311622619629,
0.2916450500488281,
0.1924849003553390... | {
"a": 13.662839889526367,
"b": 13.662839889526367,
"c": 9.498968124389648,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ZrBr2 | hard_negative | false | null | 0 | 0.031905 | -1.591171 | true | [
"halide",
"metallic"
] | null |
mp-29487 | [
"Cl",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 54 | 2 | [
[
0.8331992030143738,
0.933301568031311,
0.8467381596565247
],
[
0.10010235756635666,
0.16680081188678741,
0.8467381596565247
],
[
0.06669844686985016,
0.8998976349830627,
0.8467381596565247
],
[
0.16680081188678741,
0.06669844686985016,
0.1532618254423141... | {
"a": 13.14378547668457,
"b": 13.14378547668457,
"c": 8.910710334777832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | PdCl2 | general_inorganic | false | null | 1.5592 | 0 | -0.586668 | false | [
"halide"
] | null |
mp-29639 | [
"Pd",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
46,
46,
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46,
46,
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46,
46,
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46,
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46,
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46,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 81 | 2 | [
[
0,
0,
0
],
[
0.19501043856143951,
0.9631991982460022,
0.6860167384147644
],
[
0.036800794303417206,
0.23181122541427612,
0.6860167384147644
],
[
0.7681887745857239,
0.8049895763397217,
0.6860167384147644
],
[
0.8049895763397217,
0.03680079430... | {
"a": 11.949766159057617,
"b": 11.949766159057617,
"c": 11.280657768249512,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Te7Pd20 | hard_negative | false | null | 0 | 0 | -0.280322 | true | [
"metallic"
] | null |
mp-30066 | [
"Pd",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 81 | 2 | [
[
0,
0,
0
],
[
0.9606432318687439,
0.1916978508234024,
0.3138158619403839
],
[
0.2310546487569809,
0.039356786757707596,
0.3138158619403839
],
[
0.8083021640777588,
0.7689453363418579,
0.3138158619403839
],
[
0.039356786757707596,
0.80830216407... | {
"a": 11.82897663116455,
"b": 11.82897663116455,
"c": 11.102251052856445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Sb7Pd20 | hard_negative | false | null | 0 | 0 | -0.434803 | true | [
"metallic"
] | null |
mp-30357 | [
"Sr",
"Ag"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 45 | 2 | [
[
0.01770191267132759,
0.7571501731872559,
0.09436764568090439
],
[
0.24284981191158295,
0.26055172085762024,
0.09436764568090439
],
[
0.7394482493400574,
0.9822980761528015,
0.09436764568090439
],
[
0.6489647626876831,
0.5761831402778625,
0.23896569013595... | {
"a": 9.987839698791504,
"b": 9.987839698791504,
"c": 18.65479278564453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Sr3Ag2 | hard_negative | false | null | 0 | 0.003261 | -0.215496 | true | [
"metallic"
] | null |
mp-30421 | [
"Sr",
"Au"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 45 | 2 | [
[
0.9292392730712891,
0.5859057307243347,
0.24022217094898224
],
[
0.6566665172576904,
0.07076074182987213,
0.24022217094898224
],
[
0.4140942394733429,
0.34333351254463196,
0.24022217094898224
],
[
0.7374274134635925,
0.7474275827407837,
0.093111164867877... | {
"a": 9.639938354492188,
"b": 9.639938354492188,
"c": 18.624855041503906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Sr3Au2 | hard_negative | false | null | 0 | 0 | -0.681545 | true | [
"metallic"
] | null |
mp-31134 | [
"Cl",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 144 | 2 | [
[
0.39400118589401245,
0.35959845781326294,
0.8369084596633911
],
[
0.2989306151866913,
0.27266550064086914,
0.5035751461982727
],
[
0.30706819891929626,
0.3677360713481903,
0.1702418029308319
],
[
0.27266550064086914,
0.9737348556518555,
0.496424853801727... | {
"a": 21.517263412475586,
"b": 21.517263412475586,
"c": 8.684122085571289,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | PtCl3 | general_inorganic | false | null | 0.9465 | 0 | -0.502917 | false | [
"halide"
] | null |
mp-510350 | [
"N",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 60 | 2 | [
[
0,
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[
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[
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],
[
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... | {
"a": 7.163138389587402,
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"c": 20.03168296813965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | SbN9 | general_inorganic | false | null | 2.8646 | 0.593084 | 0.593084 | false | null | null |
mp-540546 | [
"Ni",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
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68,
68,
68,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 45 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0.7068016529083252
],
[
0,
0,
0.2931983470916748
],
[
0.5901649594306946,
0.6867023706436157,
0.5738959312438965
],
[
0.09653739631175995,
0.4098350405693054,
0.5738959312438965
],
[
0.31329765915870667,
0... | {
"a": 8.425236701965332,
"b": 8.425236701965332,
"c": 15.53776741027832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Er3Ni2 | hard_negative | false | null | 0 | 0.012652 | -0.382963 | true | [
"metallic"
] | null |
mp-555569 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0,
0,
0.32193097472190857
],
[
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0.1666666716337204
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[
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[
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],
[
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],
... | {
"a": 6.016104698181152,
"b": 6.016104698181152,
"c": 16.902860641479492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Cr2S3 | hard_negative | false | null | 0 | 0 | -0.993378 | true | [
"sulfide",
"metallic"
] | null |
mp-559389 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
8,
8,
8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54 | 2 | [
[
0.37827399373054504,
0.3709090054035187,
0.11813200265169144
],
[
0.9926350116729736,
0.6217259764671326,
0.11813200265169144
],
[
0.674031674861908,
0.7116073369979858,
0.21520133316516876
],
[
0.6290910243988037,
0.00736499996855855,
0.1181320026516914... | {
"a": 8.396013259887695,
"b": 8.396013259887695,
"c": 10.824836730957031,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | SiO2 | general_inorganic | false | null | 4.3826 | 0.257708 | -3.015124 | false | [
"oxide",
"silicate"
] | null |
mp-567504 | [
"Cl",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
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0.6666666865348816,
0.00013607666187454015
],
[
0.3333333432674408,
0.6666666865348816,
0.3331972658634186
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[
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],
[
0,
0,
0.6665306091308594
],
[
0.6666666865348816,
0.3333333432674408,
0.66680... | {
"a": 5.996109962463379,
"b": 5.996109962463379,
"c": 17.885210037231445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CrCl3 | general_inorganic | false | null | 1.5182 | 0 | -1.425545 | false | [
"halide"
] | null |
mp-567653 | [
"Ti",
"Ni"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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22,
22,
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28,
28,
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28,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 42 | 2 | [
[
0.49006912112236023,
0.3762640953063965,
0.6158314943313599
],
[
0.44713836908340454,
0.15673579275608063,
0.05083514377474785
],
[
0.17659753561019897,
0.9570692777633667,
0.7175018191337585
],
[
0.3762640953063965,
0.8861949443817139,
0.384168475866317... | {
"a": 11.160643577575684,
"b": 11.160643577575684,
"c": 5.012522220611572,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ti3Ni4 | hard_negative | false | null | 0 | 0.007697 | -0.412998 | true | [
"metallic"
] | null |
mp-567950 | [
"Ni",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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92,
92,
92,
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92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
... | 162 | 2 | [
[
0.5928506851196289,
0.7145863175392151,
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],
[
0.5449309945106506,
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],
[
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],
[
0.25094565749168396,
0.03639833256602287,
0.1620973348617553... | {
"a": 11.706624031066895,
"b": 11.706624031066895,
"c": 20.529373168945312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | U11Ni16 | hard_negative | false | null | 0 | 0 | -0.250924 | true | [
"metallic"
] | null |
mp-570734 | [
"Pr",
"Pt"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 42 | 2 | [
[
0.6229689121246338,
0.12429873645305634,
0.09365487843751907
],
[
0.5423679351806641,
0.8320034742355347,
0.4269882142543793
],
[
0.12429873645305634,
0.5013298392295837,
0.9063451290130615
],
[
0.0436977781355381,
0.20903459191322327,
0.2396784573793411... | {
"a": 13.786128997802734,
"b": 13.786128997802734,
"c": 5.820700645446777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Pr3Pt4 | hard_negative | false | null | 0 | 0.018972 | -1.048035 | true | [
"metallic"
] | null |
mp-571065 | [
"Ti",
"Br"
] | [
22,
22,
22,
22,
22,
22,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.33325129747390747
],
[
0.3333333432674408,
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0.00008202666504075751
],
[
0,
0,
0.6665846109390259
],
[
0,
0,
0.33341535925865173
],
[
0.6666666865348816,
0.3333333432674408,
0.99... | {
"a": 6.54763126373291,
"b": 6.54763126373291,
"c": 19.39768409729004,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TiBr3 | hard_negative | false | null | 0 | 0.004857 | -1.620029 | true | [
"halide",
"metallic"
] | null |
mp-571442 | [
"Y",
"I"
] | [
39,
39,
39,
39,
39,
39,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.6666666865348816,
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],
[
0,
0,
0.16677364706993103
],
[
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],
[
0.6666666865348816,
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0.5001069903373718
],
[
0,
0,
0.83322... | {
"a": 7.619094371795654,
"b": 7.619094371795654,
"c": 21.628719329833984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | YI3 | general_inorganic | false | null | 3.0417 | 0 | -1.710966 | false | [
"halide"
] | null |
mp-571518 | [
"Cl",
"W"
] | [
74,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 21 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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0.3333333432674408
],
[
0.3333333432674408,
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0.6666666865348816
],
[
0.662564754486084,
0.0307284127920866,
0.2555347681045532
],
[
0.004101930186152458,
0.30260491371154... | {
"a": 6.235553741455078,
"b": 6.235553741455078,
"c": 17.010969161987305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | WCl6 | general_inorganic | false | null | 1.9169 | 0 | -0.946382 | false | [
"halide"
] | null |
mp-571537 | [
"Cl",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
17,
17,
17,
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17,
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17,
17,
17,
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 54 | 2 | [
[
0.112527996301651,
0.15462200343608856,
0.8555259704589844
],
[
0.15462200343608856,
0.042093999683856964,
0.14447399973869324
],
[
0.8453779816627502,
0.9579060077667236,
0.8555259704589844
],
[
0.042093999683856964,
0.8874719738960266,
0.85552597045898... | {
"a": 13.213890075683594,
"b": 13.213890075683594,
"c": 9.001797676086426,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ZrCl2 | hard_negative | false | null | 0 | 0.073823 | -1.804783 | true | [
"halide",
"metallic"
] | null |
mp-614777 | [
"F",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
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],
[
1,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.66666668... | {
"a": 4.753229141235352,
"b": 4.753229141235352,
"c": 12.965245246887207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | NiF3 | hard_negative | false | null | 0 | 0 | -1.918662 | true | [
"halide",
"metallic"
] | null |
mp-669546 | [
"Al",
"Pd"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
13,
13,
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13,
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13,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 78 | 2 | [
[
0.8465384840965271,
0.4443568289279938,
0.49965277314186096
],
[
0.5844724178314209,
0.5703723430633545,
0.16814617812633514
],
[
0.6525666117668152,
0.7488609552383423,
0.5014795064926147
],
[
0.0821942612528801,
0.7629609704017639,
0.16518715023994446
... | {
"a": 15.634984970092773,
"b": 15.634984970092773,
"c": 5.281309127807617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | AlPd | hard_negative | false | null | 0 | 0.007943 | -0.927659 | true | [
"metallic"
] | null |
mp-685068 | [
"Br",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0,
0,
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],
[
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],
[
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],
[
0.3333333432674408,
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0.4999045431613922
],
[
0.3333333432674408,
... | {
"a": 6.996065139770508,
"b": 6.996065139770508,
"c": 19.628517150878906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | YbBr3 | hard_negative | false | null | 0 | 0 | -2.146652 | true | [
"halide",
"metallic"
] | null |
mp-685155 | [
"Cl",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
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],
[
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],
[
0,
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],
[
0,
0,
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],
[
0.6666666865348816,
0.3333333432674408,
0.999... | {
"a": 6.263116359710693,
"b": 6.263116359710693,
"c": 19.611785888671875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ZrCl3 | hard_negative | false | null | 0 | 0.071072 | -1.889159 | true | [
"halide",
"metallic"
] | null |
mp-705414 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 81 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.08170066773891449,
0.4699893295764923,
0.3316253423690796
],
[
0.5300106406211853,
0.611711323261261,
0.3316253423690796
],
[
0.7731073498725891,
0.8178696632385254,
0.1608116626739502
]... | {
"a": 8.112077713012695,
"b": 8.112077713012695,
"c": 15.181854248046875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Fe13O14 | hard_negative | false | null | 0 | 0.071216 | -1.452076 | true | [
"oxide",
"metallic"
] | null |
mp-7273 | [
"Rh",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 33 | 2 | [
[
0,
0,
0.630398690700531
],
[
0,
0,
0.3696012794971466
],
[
0.9197942018508911,
0.33331936597824097,
0.4571065604686737
],
[
0.41352516412734985,
0.08020578324794769,
0.4571065604686737
],
[
0.666680634021759,
0.5864748358726501,
0.4571065... | {
"a": 9.26806354522705,
"b": 9.26806354522705,
"c": 11.091728210449219,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Te8Rh3 | hard_negative | false | null | 0 | 0 | -0.398018 | true | [
"metallic"
] | null |
mp-752989 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 63 | 2 | [
[
0.43500763177871704,
0.1263490617275238,
0.250524640083313
],
[
0.3333333432674408,
0.6666666865348816,
0.39011356234550476
],
[
0.8736509084701538,
0.30865857005119324,
0.250524640083313
],
[
0.9753252267837524,
0.7683410048484802,
0.08280870318412781
... | {
"a": 7.741305351257324,
"b": 7.741305351257324,
"c": 13.995830535888672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ti8O13 | general_inorganic | false | null | 0.1114 | 0.009954 | -3.353443 | false | [
"oxide"
] | null |
mp-753829 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.31251320242881775
],
[
0.3333333432674408,
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],
[
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0.02082013338804245
],
[
0.6666666865348816,
0.3333333432674408,
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],
... | {
"a": 5.057426452636719,
"b": 5.057426452636719,
"c": 14.0802640914917,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Cr2O3 | hard_negative | false | null | 0 | 0.076428 | -2.29016 | true | [
"oxide",
"metallic"
] | null |
mp-754455 | [
"O",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.29992806911468506
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
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[
0.6666666865348816,
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0.03340527415275574
],
[
0.6666666865348816,
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],
... | {
"a": 5.400162220001221,
"b": 5.400162220001221,
"c": 14.72763442993164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Sc2O3 | general_inorganic | false | null | 4.053 | 0.09727 | -3.871463 | false | [
"oxide"
] | null |
mp-754624 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
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0.026531485840678215
],
[
0,
0,
0.30680185556411743
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
... | {
"a": 4.797599792480469,
"b": 4.797599792480469,
"c": 13.388126373291016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Al2O3 | general_inorganic | false | null | 5.6671 | 0.074726 | -3.351825 | false | [
"oxide"
] | null |
mp-764326 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
26,
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26,
26,
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26,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 75 | 2 | [
[
0.8932129740715027,
0.2646549940109253,
0.33792299032211304
],
[
0.3714419901371002,
0.10678700357675552,
0.33792299032211304
],
[
0.17689132690429688,
0.047584667801856995,
0.6710616946220398
],
[
0.9524153470993042,
0.12930667400360107,
0.6710616946220... | {
"a": 11.08125114440918,
"b": 11.08125114440918,
"c": 7.551305770874023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Fe12O13 | hard_negative | false | null | 0 | 0.082429 | -1.444205 | true | [
"oxide",
"metallic"
] | null |
mp-765724 | [
"F",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
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9,
9,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
... | 90 | 2 | [
[
0.15872099995613098,
0.21157699823379517,
0.7608339786529541
],
[
0.052855998277664185,
0.8412789702415466,
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],
[
0.21157699823379517,
0.052855998277664185,
0.2391660064458847
],
[
0.7884230017662048,
0.9471439719200134,
0.7608339786529... | {
"a": 11.429189682006836,
"b": 11.429189682006836,
"c": 11.75622844696045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | VF4 | general_inorganic | false | null | 1.8525 | 0.046219 | -2.991243 | false | [
"halide"
] | null |
mp-8601 | [
"Mo",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 42 | 2 | [
[
0,
0,
0.28409266471862793
],
[
0,
0,
0.7159073352813721
],
[
0.3038172423839569,
0.3417884409427643,
0.5797514915466309
],
[
0.6582115292549133,
0.9620288014411926,
0.5797514915466309
],
[
0.037971217185258865,
0.6961827874183655,
0.57975... | {
"a": 10.358355522155762,
"b": 10.358355522155762,
"c": 11.947134971618652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Te4Mo3 | hard_negative | false | null | 0 | 0 | -0.302482 | true | [
"metallic"
] | null |
mp-865377 | [
"Au",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
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
] | 42 | 2 | [
[
0.4984056353569031,
0.620938241481781,
0.9054869413375854
],
[
0.7123950719833374,
0.5441340208053589,
0.5721535682678223
],
[
0.8774673938751221,
0.4984056353569031,
0.09451308846473694
],
[
0.7891992926597595,
0.8349276781082153,
0.23882023990154266
... | {
"a": 13.807374000549316,
"b": 13.807374000549316,
"c": 6.284852504730225,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Th3Au4 | hard_negative | false | null | 0 | 0 | -0.667704 | true | [
"metallic"
] | null |
mp-867575 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
... | 69 | 2 | [
[
0.3669717609882355,
0.3649177551269531,
0.11327837407588959
],
[
0.03158443048596382,
0.33127933740615845,
0.22005495429039001
],
[
0.6687206625938416,
0.7003051042556763,
0.22005495429039001
],
[
0.99794602394104,
0.6330282688140869,
0.11327837407588959... | {
"a": 6.422325611114502,
"b": 6.422325611114502,
"c": 25.93980598449707,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Mn7F16 | general_inorganic | false | null | 1.4016 | 0.03992 | -2.856739 | false | [
"halide"
] | null |
mp-984698 | [
"Ca",
"Pt"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 45 | 2 | [
[
0,
0,
0
],
[
0.5949137210845947,
0.9199785590171814,
0.0724521055817604
],
[
0.3333333432674408,
0.6666666865348816,
0.8671119809150696
],
[
0.34160181879997253,
0.9282470941543579,
0.2608812153339386
],
[
0.08002141118049622,
0.6749351620674... | {
"a": 8.79568862915039,
"b": 8.79568862915039,
"c": 16.877920150756836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ca3Pt2 | hard_negative | false | null | 0 | 0 | -0.91076 | true | [
"metallic"
] | null |
mp-9888 | [
"Se",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 33 | 2 | [
[
0.1666666716337204,
0.8333333134651184,
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],
[
0.6666666865348816,
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],
[
0.1666666716337204,
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],
[
0.8333333134651184,
0.1666666716337204,
0.6666666865348816
]... | {
"a": 8.537320137023926,
"b": 8.537320137023926,
"c": 10.385645866394043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ir3Se8 | hard_negative | false | null | 0 | 0 | -0.361657 | true | [
"metallic"
] | null |
mp-1220654 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 39 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3754575252532959
],
[
0.3333333432674408,
0.6666666865348816,
0.8774110674858093
],
[
0,
0,
0.3737429976463318
],
[
0,
0,
0.8764521479606628
],
[
0,
0,
0.12354785948991776
],
[
0,
0,
... | {
"a": 5.825026512145996,
"b": 5.825026512145996,
"c": 25.38697624206543,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 149 | Nb5S8 | hard_negative | false | null | 0 | 0.010623 | -1.403517 | true | [
"sulfide",
"metallic"
] | null |
mp-557812 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.6617326140403748,
0.6612717509269714,
0.2555341422557831
],
[
0.6622076630592346,
0.6621314287185669,
0.9215397238731384
],
[
0.6672004461288452,
0.9947385787963867,
0.41146647930145264
],
[
0.6672004461288452,
0.6724619269371033,
0.5885335206985474
... | {
"a": 5.135341167449951,
"b": 5.135341167449951,
"c": 14.235337257385254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 149 | Ti3O | hard_negative | false | null | 0 | 0.004302 | -1.565612 | true | [
"oxide",
"metallic"
] | null |
mp-583463 | [
"Cl",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6666949987411499
],
[
0.6666666865348816,
0.3333333432674408,
0.3331422805786133
],
[
0.3333333432674408,
0.6666666865348816,
0.3333050012588501
],
[
0,
0,
0
],
[
0.6666666865348816,
0.333333343267440... | {
"a": 6.1003875732421875,
"b": 6.1003875732421875,
"c": 17.93827247619629,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 149 | FeCl3 | general_inorganic | false | null | 0.4268 | 0 | -1.164681 | false | [
"halide"
] | null |
mp-673635 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.0059543331153690815,
0.3396606743335724,
0.937716007232666
],
[
0.9995623230934143,
0.32771065831184387,
0.18733400106430054
],
[
0.00006233333260752261,
0.3259276747703552,
0.6876479983329773
],
[
0.3337063193321228,
0.3396606743335724,
0.062284000217... | {
"a": 4.6568922996521,
"b": 4.6568922996521,
"c": 17.23102378845215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 149 | Fe3N | hard_negative | false | null | 0 | 0.002995 | -0.154784 | true | [
"metallic"
] | null |
mp-753629 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.33421772718429565,
0.3247091770172119,
0.8711294531822205
],
[
0.3336167335510254,
0.3337104022502899,
0.37414318323135376
],
[
0.3336167335510254,
0.9999063611030579,
0.6258568167686462
],
[
0.33421772718429565,
0.009508543647825718,
0.128870576620101... | {
"a": 5.650312900543213,
"b": 5.650312900543213,
"c": 10.43250846862793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 149 | Zr2O | hard_negative | false | null | 0 | 0.008805 | -1.990846 | true | [
"oxide",
"metallic"
] | null |
mp-1001 | [
"N",
"Ba"
] | [
56,
56,
56,
56,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.7040712237358093,
0.25
],
[
0.5,
0.29592880606651306,
0.75
],
[
0,
0.20407119393348694,
0.25
],
[
0,
0.7959287762641907,
0.75
],
[
0.7030313611030579,
0.14695776998996735,
0.45479637384414673
],
[
0.29696863889694214,
0... | {
"a": 7.173306941986084,
"b": 4.452966213226318,
"c": 7.3130950927734375,
"alpha": 90,
"beta": 105.10999298095703,
"gamma": 90
} | 15 | BaN2 | hard_negative | false | null | 0 | 0 | -0.751704 | true | [
"metallic"
] | null |
mp-1004532 | [
"C",
"Cl"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 160 | 2 | [
[
0.6581948399543762,
0.2853248715400696,
0.12615181505680084
],
[
0.8418051600456238,
0.7853248715400696,
0.37384819984436035
],
[
0.3418051302433014,
0.7146751284599304,
0.8738481998443604
],
[
0.1581948697566986,
0.2146751433610916,
0.6261518001556396
... | {
"a": 20.296297073364258,
"b": 11.4501314163208,
"c": 19.9197998046875,
"alpha": 90,
"beta": 111.23847961425781,
"gamma": 90
} | 15 | CCl4 | general_inorganic | false | null | 4.5103 | 0 | -0.16571 | false | [
"halide"
] | null |
mp-1038946 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.4092260003089905,
0.75
],
[
0.5,
0.5907739996910095,
0.25
],
[
0,
0.9092260003089905,
0.75
],
[
0,
0.09077399969100952,
0.25
],
[
0.3354094922542572,
0.08181550353765488,
0.2513599991798401
],
[
0.6645904779434204,
0.08... | {
"a": 10.230753898620605,
"b": 5.907938003540039,
"c": 6.475220203399658,
"alpha": 90,
"beta": 119.25598907470703,
"gamma": 90
} | 15 | CaMg2 | hard_negative | false | null | 0 | 0.109947 | -0.007551 | true | [
"metallic"
] | null |
mp-10390 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.14011995494365692,
0.24608126282691956,
0.7665619254112244
],
[
0.3598800301551819,
0.7460812926292419,
0.7334380745887756
],
[
0.3598800301551819,
0.25391873717308044,
0.23343805968761444
],
[
0.14011995494365692,
0.7539187073707581,
0.266561925411224... | {
"a": 12.844822883605957,
"b": 4.867753028869629,
"c": 5.537789344787598,
"alpha": 90,
"beta": 103.8055648803711,
"gamma": 90
} | 15 | Ta2O5 | general_inorganic | false | null | 1.2267 | 0 | -3.346563 | false | [
"oxide"
] | null |
mp-1039058 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
83,
83,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0,
0.4121460020542145,
0.25
],
[
0,
0.5878540277481079,
0.75
],
[
0.5,
0.9121459722518921,
0.25
],
[
0.5,
0.08785399794578552,
0.75
],
[
0.6894705295562744,
0.6003425121307373,
0.7659559845924377
],
[
0.310529500246048,
0.6003... | {
"a": 9.879462242126465,
"b": 6.2526397705078125,
"c": 6.666172981262207,
"alpha": 90,
"beta": 121.23174285888672,
"gamma": 90
} | 15 | MgBi2 | hard_negative | false | null | 0 | 0.116228 | 0.016969 | true | [
"metallic"
] | null |
mp-1039390 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8321020603179932,
0.6247245669364929,
0.7812025547027588
],
[
0.16789790987968445,
0.6247245669364929,
0.7187974452972412
],
[
0.8321020603179932,
0.3752754032611847,
0.2812025845050812
],
[
0.16789790987968445,
0.3752754032611847,
0.21879741549491882
... | {
"a": 10.658995628356934,
"b": 6.608556270599365,
"c": 6.922874927520752,
"alpha": 90,
"beta": 119.92028045654297,
"gamma": 90
} | 15 | Ca2Mg | hard_negative | false | null | 0 | 0.077597 | 0.018847 | true | [
"metallic"
] | null |
mp-1039548 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9241960048675537,
0.25
],
[
0,
0.07580400258302689,
0.75
],
[
0.5,
0.4241960048675537,
0.25
],
[
0.5,
0.5758039951324463,
0.75
],
[
0.1657560020685196,
0.579541027545929,
0.7485179901123047
],
[
0.3342440128326416,
0.0795... | {
"a": 10.102465629577637,
"b": 5.748538017272949,
"c": 6.001124858856201,
"alpha": 90,
"beta": 116.66364288330078,
"gamma": 90
} | 15 | CeMg2 | hard_negative | false | null | 0 | 0.099428 | 0.050905 | true | [
"metallic"
] | null |
mp-1039605 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8531140089035034,
0.5921189785003662,
0.23291200399398804
],
[
0.14688600599765778,
0.5921189785003662,
0.26708799600601196
],
[
0.8531140089035034,
0.4078809916973114,
0.732912003993988
],
[
0.14688600599765778,
0.4078809916973114,
0.767087996006012
... | {
"a": 9.584779739379883,
"b": 6.219099998474121,
"c": 6.154160022735596,
"alpha": 90,
"beta": 120.0387954711914,
"gamma": 90
} | 15 | Ce2Mg | hard_negative | false | null | 0 | 0.052277 | 0.028016 | true | [
"metallic"
] | null |
mp-10497 | [
"C",
"Sr"
] | [
38,
38,
38,
38,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0,
0.17883096635341644,
0.25
],
[
0,
0.8211690187454224,
0.75
],
[
0.5,
0.6788309812545776,
0.25
],
[
0.5,
0.32116904854774475,
0.75
],
[
0.22466884553432465,
0.6469365358352661,
0.4423913359642029
],
[
0.7753311395645142,
0.6... | {
"a": 7.058262825012207,
"b": 4.431669235229492,
"c": 7.788689613342285,
"alpha": 90,
"beta": 107.83478546142578,
"gamma": 90
} | 15 | SrC2 | general_inorganic | false | null | 2.2919 | 0 | -0.127322 | false | null | null |
mp-1065190 | [
"O",
"Ag"
] | [
47,
47,
47,
47,
8,
8,
8,
8
] | 8 | 2 | [
[
0.25,
0.75,
0.5
],
[
0.75,
0.75,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.25,
0
],
[
0,
0.02135924994945526,
0.25
],
[
0,
0.9786407351493835,
0.75
],
[
0.5,
0.5213592648506165,
0.25
],
[
0.5,
0.47864... | {
"a": 4.70629358291626,
"b": 4.418483257293701,
"c": 5.555434226989746,
"alpha": 90,
"beta": 93.89126586914062,
"gamma": 90
} | 15 | AgO | hard_negative | false | null | 0 | 0.005512 | -0.43706 | true | [
"oxide",
"metallic"
] | null |
mp-1071539 | [
"O",
"K"
] | [
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.44541850686073303,
0.5478944778442383,
0.7364209890365601
],
[
0.054581500589847565,
0.04789450019598007,
0.7635790109634399
],
[
0.0545815005898475... | {
"a": 12.749900817871094,
"b": 7.325957775115967,
"c": 10.012930870056152,
"alpha": 90,
"beta": 101.55732727050781,
"gamma": 90
} | 15 | KO2 | general_inorganic | false | null | 0.4978 | 0.217229 | -0.780212 | false | [
"oxide"
] | null |
mp-1075796 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 20 | 2 | [
[
0.8122460246086121,
0.5481770038604736,
0.5188480019569397
],
[
0.18775400519371033,
0.45182299613952637,
0.4811519980430603
],
[
0,
0.157819002866745,
0.75
],
[
0,
0.8421810269355774,
0.25
],
[
0.18775400519371033,
0.5481770038604736,
0.... | {
"a": 7.815214157104492,
"b": 7.303654193878174,
"c": 6.87040376663208,
"alpha": 90,
"beta": 104.25856018066406,
"gamma": 90
} | 15 | Mg3Si2 | hard_negative | false | null | 0 | 0.107207 | 0.009468 | true | [
"metallic"
] | null |
mp-1077301 | [
"C",
"Eu"
] | [
63,
63,
63,
63,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.5,
0.31973475217819214,
0.25
],
[
0.5,
0.6802652478218079,
0.75
],
[
0,
0.8197347521781921,
0.25
],
[
0,
0.18026524782180786,
0.75
],
[
0.7115448713302612,
0.8600654006004333,
0.4446806013584137
],
[
0.28845512866973877,
0.8... | {
"a": 6.817496299743652,
"b": 4.297479629516602,
"c": 7.312809944152832,
"alpha": 90,
"beta": 105.52642059326172,
"gamma": 90
} | 15 | EuC2 | hard_negative | false | null | 0 | 0.001633 | -0.179955 | true | [
"metallic"
] | null |
mp-1078667 | [
"H",
"Ge"
] | [
32,
32,
32,
32,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 2 | [
[
0.5,
0.11434900015592575,
0.25
],
[
0.5,
0.8856509923934937,
0.75
],
[
0,
0.6143490076065063,
0.25
],
[
0,
0.38565099239349365,
0.75
],
[
0.5381894707679749,
0.4073925018310547,
0.6942070126533508
],
[
0.46181049942970276,
0.4... | {
"a": 6.521006107330322,
"b": 7.604291915893555,
"c": 4.7354936599731445,
"alpha": 90,
"beta": 93.33773803710938,
"gamma": 90
} | 15 | GeH4 | general_inorganic | false | null | 1.1422 | 0.293447 | 0.257843 | false | null | null |
mp-1078904 | [
"Sb",
"Te"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.7980049848556519,
0.3734549880027771,
0.8375369906425476
],
[
0.20199500024318695,
0.3734549880027771,
0.6624630093574524
],
[
0.20199500024318695,
0.6265450119972229,
0.1624629944562912
],
[
0.7980049848556519,
0.6265450119972229,
0.3375369906425476
... | {
"a": 10.203206062316895,
"b": 8.49995231628418,
"c": 7.65214729309082,
"alpha": 90,
"beta": 105.37776184082031,
"gamma": 90
} | 15 | Sb2Te3 | hard_negative | false | null | 0 | 0.132303 | -0.250897 | true | [
"metallic"
] | null |
mp-1080261 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.8548629879951477,
0.10802999883890152,
0.6698690056800842
],
[
0.1451369971036911,
0.10802999883890152,
0.8301309943199158
],
[
0.1451369971036911,
0.8919699788093567,
0.33013099431991577
],
[
0.8548629879951477,
0.8919699788093567,
0.16986900568008423... | {
"a": 18.758880615234375,
"b": 13.407341957092285,
"c": 8.389533042907715,
"alpha": 90,
"beta": 112.15621948242188,
"gamma": 90
} | 15 | CeSe2 | general_inorganic | false | null | 0.9878 | 0.537471 | -1.401657 | false | null | null |
mp-1080277 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36 | 2 | [
[
0,
0.9878990054130554,
0.25
],
[
0,
0.012101000174880028,
0.75
],
[
0.16760849952697754,
0.25366249680519104,
0.6572030186653137
],
[
0.33239150047302246,
0.7536625266075134,
0.8427969813346863
],
[
0.8323915004730225,
0.7463374733924866,
... | {
"a": 23.19117546081543,
"b": 8.232224464416504,
"c": 14.766115188598633,
"alpha": 90,
"beta": 128.60789489746094,
"gamma": 90
} | 15 | CeSe2 | general_inorganic | false | null | 0.9715 | 0.538088 | -1.40104 | false | null | null |
mp-1080278 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
0.8579860925674438,
0.8910813927650452,
0.42652279138565063
],
[
0.14201389253139496,
0.8910813927650452,
0.07347722351551056
],
[
0.14201389253139496,
0.10891860723495483,
0.5734772086143494
],
[
0.8579860925674438,
0.10891860723495483,
0.92652279138565... | {
"a": 12.15351676940918,
"b": 20.96311378479004,
"c": 12.100253105163574,
"alpha": 90,
"beta": 119.84965515136719,
"gamma": 90
} | 15 | CeSe2 | general_inorganic | false | null | 0.6208 | 0.536564 | -1.402564 | false | null | null |
mp-1094139 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.8582919836044312,
0.2230599969625473,
0.6989610195159912
],
[
0.6417080163955688,
0.7230600118637085,
0.8010389804840088
],
[
0.6417080163955688,
0.2769399881362915,
0.3010390102863312
],
[
0.8582919836044312,
0.7769399881362915,
0.19896100461483002
... | {
"a": 11.16384220123291,
"b": 4.779967784881592,
"c": 5.446743965148926,
"alpha": 90,
"beta": 101.37801361083984,
"gamma": 90
} | 15 | Ni2O5 | hard_negative | false | null | 0 | 0.512934 | -0.184899 | true | [
"oxide",
"metallic"
] | null |
mp-1094187 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9152920246124268,
0.75
],
[
0,
0.08470799773931503,
0.25
],
[
0.5,
0.41529199481010437,
0.75
],
[
0.5,
0.5847079753875732,
0.25
],
[
0.16619600355625153,
0.581529974937439,
0.24823400378227234
],
[
0.33380401134490967,
0.... | {
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"c": 6.460104465484619,
"alpha": 90,
"beta": 119.15311431884766,
"gamma": 90
} | 15 | LaMg2 | hard_negative | false | null | 0 | 0.111155 | 0.004305 | true | [
"metallic"
] | null |
mp-1094203 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8299216628074646,
0.5882956981658936,
0.25402483344078064
],
[
0.1700783520936966,
0.5882956981658936,
0.24597518146038055
],
[
0.8299216628074646,
0.41170430183410645,
0.7540248036384583
],
[
0.1700783520936966,
0.41170430183410645,
0.7459751963615417... | {
"a": 10.777451515197754,
"b": 6.312069892883301,
"c": 6.725626468658447,
"alpha": 90,
"beta": 121.9493179321289,
"gamma": 90
} | 15 | La2Mg | hard_negative | false | null | 0 | 0.05054 | -0.016662 | true | [
"metallic"
] | null |
mp-1094233 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.9137570261955261,
0.75
],
[
0.5,
0.5862429738044739,
0.25
],
[
0.5,
0.41375699639320374,
0.75
],
[
0,
0.08624300360679626,
0.25
],
[
0.8350445032119751,
0.593365490436554,
0.2576799988746643
],
[
0.6649554967880249,
0.093... | {
"a": 9.690101623535156,
"b": 5.844913959503174,
"c": 6.736032009124756,
"alpha": 90,
"beta": 125.82420349121094,
"gamma": 90
} | 15 | MgSn2 | hard_negative | false | null | 0 | 0.060654 | -0.022895 | true | [
"metallic"
] | null |
mp-1094307 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8283954858779907,
0.632251501083374,
0.2715049982070923
],
[
0.6716045141220093,
0.13225150108337402,
0.22849500179290771
],
[
0.8283954858779907,
0.367748498916626,
0.7715049982070923
],
[
0.6716045141220093,
0.867748498916626,
0.7284950017929077
],... | {
"a": 11.351889610290527,
"b": 7.089231967926025,
"c": 7.935013294219971,
"alpha": 90,
"beta": 125.61441802978516,
"gamma": 90
} | 15 | Sr2Mg | hard_negative | false | null | 0 | 0.100883 | 0.055803 | true | [
"metallic"
] | null |
mp-1094316 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.404574990272522,
0.75
],
[
0.5,
0.595425009727478,
0.25
],
[
0,
0.904574990272522,
0.75
],
[
0,
0.09542500227689743,
0.25
],
[
0.3360525071620941,
0.08220750093460083,
0.25201600790023804
],
[
0.6639475226402283,
0.0822... | {
"a": 10.57076358795166,
"b": 6.123673915863037,
"c": 6.765544414520264,
"alpha": 90,
"beta": 118.7145004272461,
"gamma": 90
} | 15 | SrMg2 | hard_negative | false | null | 0 | 0.15834 | 0.068178 | true | [
"metallic"
] | null |
mp-1094374 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22
] | 12 | 2 | [
[
0.33370399475097656,
0.08826400339603424,
0.252267986536026
],
[
0.6662960052490234,
0.08826400339603424,
0.2477319985628128
],
[
0.33370399475097656,
0.911736011505127,
0.7522680163383484
],
[
0.6662960052490234,
0.911736011505127,
0.7477319836616516
... | {
"a": 9.177085876464844,
"b": 5.466122150421143,
"c": 5.607180595397949,
"alpha": 90,
"beta": 118.2330093383789,
"gamma": 90
} | 15 | Mg2Ti | hard_negative | false | null | 0 | 0.256589 | 0.256589 | true | [
"metallic"
] | null |
mp-1094381 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0.5,
0.41002199053764343,
0.75
],
[
0.5,
0.5899779796600342,
0.25
],
[
0,
0.9100220203399658,
0.75
],
[
0,
0.08997800201177597,
0.25
],
[
0.3335604965686798,
0.08392050117254257,
0.24161000549793243
],
[
0.6664394736289978,
0.... | {
"a": 8.910623550415039,
"b": 5.277235984802246,
"c": 5.4647603034973145,
"alpha": 90,
"beta": 120.85627746582031,
"gamma": 90
} | 15 | MgTi2 | hard_negative | false | null | 0 | 0.158698 | 0.158698 | true | [
"metallic"
] | null |
mp-1094404 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.912651002407074,
0.25
],
[
0,
0.08734899759292603,
0.75
],
[
0.5,
0.412651002407074,
0.25
],
[
0.5,
0.587348997592926,
0.75
],
[
0.16649000346660614,
0.5836020112037659,
0.7476860284805298
],
[
0.33351001143455505,
0.0836... | {
"a": 9.983278274536133,
"b": 5.650206089019775,
"c": 6.529880523681641,
"alpha": 90,
"beta": 120.3096923828125,
"gamma": 90
} | 15 | YMg2 | hard_negative | false | null | 0 | 0.094746 | 0.031622 | true | [
"metallic"
] | null |
mp-1094414 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8304035067558289,
0.5934634804725647,
0.25493699312210083
],
[
0.6695964932441711,
0.09346350282430649,
0.24506300687789917
],
[
0.8304035067558289,
0.4065364897251129,
0.7549369931221008
],
[
0.6695964932441711,
0.9065365195274353,
0.7450630068778992
... | {
"a": 10.407155990600586,
"b": 6.036870002746582,
"c": 6.672587871551514,
"alpha": 90,
"beta": 122.92529296875,
"gamma": 90
} | 15 | Y2Mg | hard_negative | false | null | 0 | 0.10052 | 0.050935 | true | [
"metallic"
] | null |
mp-1094461 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.5,
0.4146850109100342,
0.25
],
[
0.5,
0.5853149890899658,
0.75
],
[
0,
0.9146850109100342,
0.25
],
[
0,
0.08531499654054642,
0.75
],
[
0.834819495677948,
0.5830035209655762,
0.7618110179901123
],
[
0.665180504322052,
0.08300... | {
"a": 8.816096305847168,
"b": 4.810088157653809,
"c": 5.805430889129639,
"alpha": 90,
"beta": 123.91654205322266,
"gamma": 90
} | 15 | MgZn2 | hard_negative | false | null | 0 | 0.09211 | -0.038521 | true | [
"metallic"
] | null |
mp-1094468 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30
] | 12 | 2 | [
[
0.8293344378471375,
0.5902095437049866,
0.2497500330209732
],
[
0.6706655621528625,
0.09020952135324478,
0.250249981880188
],
[
0.8293344378471375,
0.4097904860973358,
0.749750018119812
],
[
0.6706655621528625,
0.9097904562950134,
0.750249981880188
],
... | {
"a": 8.877510070800781,
"b": 5.153504848480225,
"c": 5.921391010284424,
"alpha": 90,
"beta": 122.9039077758789,
"gamma": 90
} | 15 | Mg2Zn | hard_negative | false | null | 0 | 0.067501 | -0.003335 | true | [
"metallic"
] | null |
mp-1094529 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50
] | 12 | 2 | [
[
0.6683329939842224,
0.08366400003433228,
0.2529419958591461
],
[
0.3316670060157776,
0.08366400003433228,
0.24705800414085388
],
[
0.1683329939842224,
0.4163359999656677,
0.7529420256614685
],
[
0.8316670060157776,
0.4163359999656677,
0.7470579743385315
... | {
"a": 9.696754455566406,
"b": 5.674704074859619,
"c": 6.179699897766113,
"alpha": 90,
"beta": 122.6173095703125,
"gamma": 90
} | 15 | Mg2Sn | hard_negative | false | null | 0 | 0.121761 | -0.045338 | true | [
"metallic"
] | null |
mp-1094570 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.41239821910858154,
0.75
],
[
0.5,
0.5876017808914185,
0.25
],
[
0,
0.9123982191085815,
0.75
],
[
0,
0.08760178834199905,
0.25
],
[
0.3312929570674896,
0.08725565671920776,
0.24972859025001526
],
[
0.16870704293251038,
0... | {
"a": 9.369909286499023,
"b": 5.401159286499023,
"c": 5.985074996948242,
"alpha": 90,
"beta": 122.51384735107422,
"gamma": 90
} | 15 | LiMg2 | hard_negative | true | 4 | 0 | 0.031591 | -0.024159 | true | [
"li",
"metallic"
] | null |
mp-1094595 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51
] | 12 | 2 | [
[
0.8273735046386719,
0.6051375269889832,
0.24410100281238556
],
[
0.6726264953613281,
0.10513749718666077,
0.25589901208877563
],
[
0.8273735046386719,
0.39486250281333923,
0.7441009879112244
],
[
0.6726264953613281,
0.8948624730110168,
0.7558990120887756... | {
"a": 9.543002128601074,
"b": 5.610454082489014,
"c": 6.920366287231445,
"alpha": 90,
"beta": 129.6448211669922,
"gamma": 90
} | 15 | Mg2Sb | hard_negative | false | null | 0 | 0.173251 | -0.183525 | true | [
"metallic"
] | null |
mp-1094607 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8340880274772644,
0.584071695804596,
0.7533639669418335
],
[
0.16591200232505798,
0.584071695804596,
0.7466360330581665
],
[
0.334087997674942,
0.915928304195404,
0.2533639669418335
],
[
0.6659119725227356,
0.915928304195404,
0.2466360181570053
],
... | {
"a": 9.100214004516602,
"b": 5.302215576171875,
"c": 5.913408279418945,
"alpha": 90,
"beta": 121.97752380371094,
"gamma": 90
} | 15 | Li2Mg | hard_negative | true | 8 | 0 | 0.010513 | -0.024296 | true | [
"li",
"metallic"
] | null |
mp-1094634 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31
] | 12 | 2 | [
[
0.828288733959198,
0.5908012390136719,
0.7488514184951782
],
[
0.1717112809419632,
0.5908012390136719,
0.7511485815048218
],
[
0.328288733959198,
0.9091987609863281,
0.24885141849517822
],
[
0.671711266040802,
0.9091987609863281,
0.2511485815048218
],
... | {
"a": 8.925322532653809,
"b": 5.235176086425781,
"c": 6.145588397979736,
"alpha": 90,
"beta": 124.33319854736328,
"gamma": 90
} | 15 | Mg2Ga | hard_negative | false | null | 0 | 0.086485 | -0.030176 | true | [
"metallic"
] | null |
mp-1094682 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
0.8815093636512756,
0.75
],
[
0.5,
0.6184906363487244,
0.25
],
[
0.5,
0.38150936365127563,
0.75
],
[
0,
0.11849063634872437,
0.25
],
[
0.8387708067893982,
0.6207985281944275,
0.25122371315956116
],
[
0.6612291932106018,
0.1... | {
"a": 8.694768905639648,
"b": 5.105149269104004,
"c": 6.566789627075195,
"alpha": 90,
"beta": 131.13131713867188,
"gamma": 90
} | 15 | MgGa2 | hard_negative | false | null | 0 | 0.04408 | -0.075495 | true | [
"metallic"
] | null |
mp-1094694 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0.5,
0.4152332544326782,
0.75
],
[
0.5,
0.5847667455673218,
0.25
],
[
0,
0.9152332544326782,
0.75
],
[
0,
0.08476673811674118,
0.25
],
[
0.3345637917518616,
0.08742154389619827,
0.25955086946487427
],
[
0.16543620824813843,
0.... | {
"a": 9.113951683044434,
"b": 5.208466053009033,
"c": 6.275965690612793,
"alpha": 90,
"beta": 121.52640533447266,
"gamma": 90
} | 15 | MgCd2 | hard_negative | false | null | 0 | 0.0327 | -0.030388 | true | [
"metallic"
] | null |
mp-1094985 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48
] | 12 | 2 | [
[
0.3307904303073883,
0.0842122808098793,
0.24735009670257568
],
[
0.1692095696926117,
0.5842123031616211,
0.2526499032974243
],
[
0.8307904005050659,
0.4157877266407013,
0.7473500967025757
],
[
0.6692095994949341,
0.9157876968383789,
0.7526499032974243
... | {
"a": 9.295663833618164,
"b": 5.309260368347168,
"c": 6.15043830871582,
"alpha": 90,
"beta": 122.67304229736328,
"gamma": 90
} | 15 | Mg2Cd | hard_negative | false | null | 0 | 0.027555 | -0.037901 | true | [
"metallic"
] | null |
mp-1095665 | [
"O",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.7442169785499573,
0.6189630031585693,
0.7420179843902588
],
[
0.25578299164772034,
0.6189630031585693,
0.7579820156097412
],
[
0.7442169785499573,
0.38103699684143066,
0.24201799929141998
],
[
0.25578299164772034,
0.38103699684143066,
0.257981985807418... | {
"a": 7.40595006942749,
"b": 7.335579872131348,
"c": 7.039986610412598,
"alpha": 90,
"beta": 117.15266418457031,
"gamma": 90
} | 15 | CaO2 | hard_negative | false | null | 0 | 0.283354 | -1.923206 | true | [
"oxide",
"metallic"
] | null |
mp-1096903 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.18703749775886536,
0.1296824961900711,
0.3125990033149719
],
[
0.31296250224113464,
0.6296824812889099,
0.18740099668502808
],
[
0.8129624724388123,
0.8703175187110901,
0.6874009966850281
],
[
0.6870375275611877,
0.3703174889087677,
0.8125990033149719
... | {
"a": 9.687682151794434,
"b": 5.161757946014404,
"c": 9.458306312561035,
"alpha": 90,
"beta": 115.36791229248047,
"gamma": 90
} | 15 | CrN2 | hard_negative | false | null | 0 | 0.386392 | -0.113066 | true | [
"metallic"
] | null |
mp-1096907 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 36 | 2 | [
[
0,
0.976589024066925,
0.25
],
[
0,
0.02341100014746189,
0.75
],
[
0.16862249374389648,
0.2533715069293976,
0.6591609716415405
],
[
0.3313775062561035,
0.7533714771270752,
0.8408390283584595
],
[
0.8313775062561035,
0.7466285228729248,
0.3... | {
"a": 14.918434143066406,
"b": 5.401095867156982,
"c": 9.458918571472168,
"alpha": 90,
"beta": 129.1360321044922,
"gamma": 90
} | 15 | CrN2 | hard_negative | false | null | 0 | 0.381483 | -0.117975 | true | [
"metallic"
] | null |
mp-1096908 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 48 | 2 | [
[
0.1417044997215271,
0.10762649774551392,
0.5738800168037415
],
[
0.8582955002784729,
0.10762649774551392,
0.9261199831962585
],
[
0.8582955002784729,
0.8923735022544861,
0.42612001299858093
],
[
0.1417044997215271,
0.8923735022544861,
0.07388000190258026... | {
"a": 7.787129878997803,
"b": 13.466496467590332,
"c": 7.80426549911499,
"alpha": 90,
"beta": 119.9030990600586,
"gamma": 90
} | 15 | CrN2 | general_inorganic | false | null | 0.1171 | 0.382306 | -0.117152 | false | null | null |
mp-1096965 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
... | 168 | 2 | [
[
0.06151049956679344,
0.9677925109863281,
0.5867900252342224
],
[
0.43848949670791626,
0.4677925109863281,
0.9132099747657776
],
[
0.9384894967079163,
0.03220750018954277,
0.4132100045681
],
[
0.5615105032920837,
0.5322074890136719,
0.08679000288248062
... | {
"a": 26.993549346923828,
"b": 5.60289192199707,
"c": 26.62893295288086,
"alpha": 90,
"beta": 107.99849700927734,
"gamma": 90
} | 15 | CrN2 | hard_negative | false | null | 0.0995 | 0.390246 | -0.109212 | false | null | null |
mp-1097017 | [
"K",
"Fe"
] | [
19,
19,
19,
19,
26,
26,
26,
26
] | 8 | 2 | [
[
0.5,
0.33642899990081787,
0.25
],
[
0.5,
0.6635710000991821,
0.75
],
[
0,
0.8364289999008179,
0.25
],
[
0,
0.16357100009918213,
0.75
],
[
0.5,
0.9768790006637573,
0.25
],
[
0.5,
0.023120999336242676,
0.75
],
[
0,
... | {
"a": 6.47625207901001,
"b": 10.067658424377441,
"c": 4.415274620056152,
"alpha": 90,
"beta": 107.16382598876953,
"gamma": 90
} | 15 | KFe | hard_negative | false | null | 0 | 1.026204 | 1.026204 | true | [
"metallic"
] | null |
mp-1097055 | [
"K",
"La"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
57,
57,
57,
57,
57,
57,
57,
57
] | 28 | 2 | [
[
0.779463529586792,
0.7693514823913574,
0.679489016532898
],
[
0.720536470413208,
0.2693515121936798,
0.820510983467102
],
[
0.720536470413208,
0.7306485176086426,
0.32051101326942444
],
[
0.779463529586792,
0.23064850270748138,
0.17948900163173676
],
... | {
"a": 20.135894775390625,
"b": 7.175104141235352,
"c": 12.714868545532227,
"alpha": 90,
"beta": 108.13484191894531,
"gamma": 90
} | 15 | K5La2 | hard_negative | false | null | 0 | 0.442717 | 0.442717 | true | [
"metallic"
] | null |
mp-1100786 | [
"Ni",
"As"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 76 | 2 | [
[
0.3068922162055969,
0.839248776435852,
0.09367761015892029
],
[
0.6931077837944031,
0.839248776435852,
0.4063223898410797
],
[
0.6931077837944031,
0.16075120866298676,
0.9063224196434021
],
[
0.3068922162055969,
0.16075120866298676,
0.5936775803565979
... | {
"a": 9.63576602935791,
"b": 9.639755249023438,
"c": 11.168471336364746,
"alpha": 90,
"beta": 102.38324737548828,
"gamma": 90
} | 15 | Ni11As8 | hard_negative | false | null | 0 | 0.00073 | -0.307205 | true | [
"metallic"
] | null |
mp-1102672 | [
"Al",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0.40779250860214233,
0.6503744721412659,
0.8935559988021851
],
[
0.5922074913978577,
0.6503744721412659,
0.6064440011978149
],
[
0.5922074913978577,
0.34962549805641174,
0.10644400119781494
],
[
0.40779250860214233,
0.34962549805641174,
0.393555998802185... | {
"a": 14.780495643615723,
"b": 9.74913215637207,
"c": 7.515154838562012,
"alpha": 90,
"beta": 119.23123168945312,
"gamma": 90
} | 15 | Sr2Al | hard_negative | false | null | 0 | 0.129914 | -0.017279 | true | [
"metallic"
] | null |
mp-1103570 | [
"Ca",
"Pt"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78
] | 28 | 2 | [
[
0.911013126373291,
0.10860315710306168,
0.5820833444595337
],
[
0.588986873626709,
0.6086031794548035,
0.9179166555404663
],
[
0.588986873626709,
0.3913968503475189,
0.4179166555404663
],
[
0.911013126373291,
0.8913968205451965,
0.0820833295583725
],
... | {
"a": 16.148557662963867,
"b": 6.664432525634766,
"c": 7.645669460296631,
"alpha": 90,
"beta": 97.40840148925781,
"gamma": 90
} | 15 | Ca5Pt2 | hard_negative | false | null | 0 | 0 | -0.735855 | true | [
"metallic"
] | null |
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