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-23294 | [
"Br",
"Ru"
] | [
44,
44,
44,
44,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.7495566606521606,
0.2550264596939087,
0.5
],
[
0.24955664575099945,
0.7449735403060913,
0
],
[
0.25044336915016174,
0.2550264596939087,
0.5
],
[
0.7504433393478394,
0.7449735403060913,
0
],
[
0,
0.949914813041687,
0.5
],
[
0.5,
... | {
"a": 5.874020576477051,
"b": 6.637856960296631,
"c": 11.504437446594238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | RuBr3 | hard_negative | false | null | 0 | 0.000418 | -0.722882 | true | [
"halide",
"metallic"
] | null |
mp-23312 | [
"Br",
"Mo"
] | [
42,
42,
42,
42,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.7274424433708191,
0.7456560730934143,
0.5
],
[
0.22744247317314148,
0.2543439269065857,
0
],
[
0.2725575268268585,
0.7456560730934143,
0.5
],
[
0.7725575566291809,
0.2543439269065857,
0
],
[
0.5,
0.9030521512031555,
0.6570479273796082
... | {
"a": 6.083206653594971,
"b": 6.845981121063232,
"c": 11.859696388244629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MoBr3 | hard_negative | false | null | 0 | 0 | -0.978278 | true | [
"halide",
"metallic"
] | null |
mp-25279 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.8885870575904846,
0.14829964935779572
],
[
0.5,
0.11141295731067657,
0.3517003357410431
],
[
0.5,
0.11141295731067657,
0.6482996344566345
],
[
0,
0.8885870575904846,
0.8517003655433655
],
[
0,
0.9936429858207703,
0
],
[
0,
... | {
"a": 3.5517497062683105,
"b": 4.263357639312744,
"c": 11.604416847229004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | V2O5 | general_inorganic | false | null | 2.161 | 0 | -2.289022 | false | [
"oxide"
] | null |
mp-2850 | [
"B",
"Os"
] | [
5,
5,
5,
5,
76,
76
] | 6 | 2 | [
[
0,
0.36103785037994385,
0.8056280016899109
],
[
0.5,
0.6389621496200562,
0.6943719983100891
],
[
0,
0.36103785037994385,
0.1943719983100891
],
[
0.5,
0.6389621496200562,
0.3056280016899109
],
[
0,
0.8434033393859863,
0
],
[
0.5,
... | {
"a": 2.8839848041534424,
"b": 4.077540874481201,
"c": 4.690030097961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | B2Os | hard_negative | false | null | 0 | 0 | -0.234608 | true | [
"metallic"
] | null |
mp-29777 | [
"Ge",
"Er"
] | [
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 14 | 2 | [
[
0.5,
0.5,
0.6258007884025574
],
[
0,
0,
0.3741992115974426
],
[
0.5,
0,
0.1878698468208313
],
[
0,
0.5,
0.8121301531791687
],
[
0.5,
0,
0.5039445161819458
],
[
0,
0.5,
0.4960554838180542
],
[
0.5,
0.5,
0.32... | {
"a": 3.8845374584198,
"b": 3.971064805984497,
"c": 18.461406707763672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Er2Ge5 | hard_negative | false | null | 0 | 0.0034 | -0.508768 | true | [
"metallic"
] | null |
mp-30386 | [
"Ho",
"Au"
] | [
67,
67,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6547507047653198,
0.5
],
[
0,
0.3452492952346802,
0
],
[
0,
0.8385465741157532,
0.25630348920822144
],
[
0.5,
0.16145339608192444,
0.24369652569293976
],
[
0,
0.8385465741157532,
0.7436965107917786
],
[
0.5,
0.161453396... | {
"a": 4.983085632324219,
"b": 5.105178356170654,
"c": 6.148928642272949,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | HoAu3 | hard_negative | false | null | 0 | 0 | -0.789885 | true | [
"metallic"
] | null |
mp-30417 | [
"Sm",
"Au"
] | [
62,
62,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.6572780013084412,
0,
0
],
[
0.34272196888923645,
0.5,
0.5
],
[
0.8395164012908936,
0.5,
0.23527942597866058
],
[
0.16048356890678406,
0,
0.2647205591201782
],
[
0.8395164012908936,
0.5,
0.7647205591201782
],
[
0.1604835689067840... | {
"a": 5.075464725494385,
"b": 5.094722747802734,
"c": 6.4140729904174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | SmAu3 | hard_negative | false | null | 0 | 0 | -0.690397 | true | [
"metallic"
] | null |
mp-30850 | [
"Ta",
"Pt"
] | [
73,
73,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
0.6598819494247437,
0.5
],
[
0,
0.34011808037757874,
0
],
[
0,
0.8339741826057434,
0.2501206398010254
],
[
0.5,
0.16602583229541779,
0.24987934529781342
],
[
0,
0.8339741826057434,
0.7498793601989746
],
[
0.5,
0.166025832... | {
"a": 4.591649532318115,
"b": 4.893593788146973,
"c": 5.570115089416504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TaPt3 | hard_negative | false | null | 0 | 0.0003 | -0.706826 | true | [
"metallic"
] | null |
mp-33112 | [
"H",
"Sc"
] | [
21,
21,
21,
21,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 2 | [
[
0.5,
0.08923699706792831,
0
],
[
0,
0.576774001121521,
0
],
[
0,
0.9107630252838135,
0.5
],
[
0.5,
0.423225998878479,
0.5
],
[
0.5,
0.75552898645401,
0.5
],
[
0.5,
0.10580699890851974,
0.6598430275917053
],
[
0.5,
... | {
"a": 3.3604910373687744,
"b": 5.774352073669434,
"c": 6.0501790046691895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Sc2H5 | hard_negative | false | null | 0 | 0.064203 | -0.568449 | true | [
"metallic"
] | null |
mp-510732 | [
"O",
"Mn"
] | [
25,
25,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0.6566985249519348
],
[
0.5,
0.5,
0.3433015048503876
],
[
0,
0.5,
0.5782005190849304
],
[
0.5,
0,
0.42179951071739197
],
[
0,
0.5,
0.1624325066804886
],
[
0.5,
0,
0.8375675082206726
]
] | {
"a": 2.904158115386963,
"b": 3.8448100090026855,
"c": 6.16426420211792,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MnO2 | hard_negative | false | null | 0 | 0.184754 | -1.637774 | true | [
"oxide",
"metallic"
] | null |
mp-560607 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.5,
0.6465569734573364,
0.3662390112876892
],
[
0,
0.3534429967403412,
0.13376100361347198
],
[
0,
0.3534429967403412,
0.8662390112876892
],
[
0.5,
0.6465569734573364,
0.6337609887123108
],
[
0,
0.3788979947566986,
0.6778029799461365
]... | {
"a": 3.3543179035186768,
"b": 4.029189109802246,
"c": 13.272957801818848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Sb2O3 | general_inorganic | false | null | 1.4789 | 0.170139 | -1.581598 | false | [
"oxide"
] | null |
mp-561351 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0,
0.2753669321537018,
0.8274358510971069
],
[
0,
0.5990952849388123,
0.3720727264881134
],
[
0.5,
0.9900914430618286,
0.2921108305454254
],
[
0,
0.2753669321537018,
0.17256416380405426
],
[
0.5,
0.2267361730337143,
0.6327232122421265
]... | {
"a": 5.233803749084473,
"b": 11.32811164855957,
"c": 21.925222396850586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | SiO2 | general_inorganic | false | null | 5.5568 | 0.01794 | -3.254891 | false | [
"oxide",
"silicate"
] | null |
mp-568064 | [
"Sn",
"Dy"
] | [
66,
66,
66,
66,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 14 | 2 | [
[
0,
0.5,
0.872437059879303
],
[
0,
0,
0.30086299777030945
],
[
0.5,
0.5,
0.6991369724273682
],
[
0.5,
0,
0.12756295502185822
],
[
0,
0,
0.7377194166183472
],
[
0.5,
0,
0.42534318566322327
],
[
0.5,
0,
0.8425... | {
"a": 4.336133003234863,
"b": 4.4100871086120605,
"c": 19.238264083862305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Dy2Sn5 | hard_negative | false | null | 0 | 0.01735 | -0.502083 | true | [
"metallic"
] | null |
mp-568247 | [
"Tm",
"Au"
] | [
69,
69,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0.34571710228919983,
0
],
[
0.5,
0.6542829275131226,
0.5
],
[
0.5,
0.6643663048744202,
0
],
[
0.5,
0.16122736036777496,
0.24489711225032806
],
[
0.5,
0.16122736036777496,
0.7551028728485107
],
[
0,
0.8387726545333862,
0... | {
"a": 4.958242893218994,
"b": 5.097050189971924,
"c": 6.078332901000977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TmAu3 | hard_negative | false | null | 0 | 0 | -0.794251 | true | [
"metallic"
] | null |
mp-568823 | [
"Yb",
"Au"
] | [
70,
70,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0.6551196575164795,
0
],
[
0.5,
0.3448803424835205,
0.5
],
[
0.5,
0.8374278545379639,
0.7543694972991943
],
[
0,
0.16257213056087494,
0.2543695271015167
],
[
0,
0.16257213056087494,
0.7456305027008057
],
[
0.5,
0.8374278545... | {
"a": 4.942020893096924,
"b": 5.088626384735107,
"c": 6.060316562652588,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | YbAu3 | hard_negative | false | null | 0 | 0 | -0.796699 | true | [
"metallic"
] | null |
mp-569020 | [
"In",
"Sb"
] | [
49,
49,
51,
51
] | 4 | 2 | [
[
0.008805000223219395,
0,
0
],
[
0.991195023059845,
0.5,
0.5
],
[
0.27699699997901917,
0,
0.5
],
[
0.7230029702186584,
0.5,
0
]
] | {
"a": 3.222498893737793,
"b": 5.920420169830322,
"c": 5.938004016876221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | InSb | hard_negative | false | null | 0 | 0.148775 | -0.089247 | true | [
"metallic"
] | null |
mp-569683 | [
"In",
"Au"
] | [
49,
49,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.335469126701355,
0.5
],
[
0,
0.664530873298645,
0
],
[
0,
0.6626775860786438,
0.5
],
[
0.5,
0.3373224139213562,
0
],
[
0,
0.16322220861911774,
0.7485336661338806
],
[
0.5,
0.8367778062820435,
0.7514663338661194
],... | {
"a": 4.837327480316162,
"b": 5.271830081939697,
"c": 5.7787580490112305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | InAu3 | hard_negative | false | null | 0 | 0.000181 | -0.149091 | true | [
"metallic"
] | null |
mp-570188 | [
"Zr",
"I"
] | [
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.23221056163311005,
0.7531476616859436,
0.5
],
[
0.7677894234657288,
0.7531476616859436,
0.5
],
[
0.26778945326805115,
0.2468523234128952,
0
],
[
0.7322105765342712,
0.2468523234128952,
0
],
[
0,
0.5924023389816284,
0.6595556735992432
... | {
"a": 6.680267810821533,
"b": 7.600456237792969,
"c": 13.193501472473145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | ZrI3 | general_inorganic | false | null | 0.1623 | 0 | -1.246911 | false | [
"halide"
] | null |
mp-570880 | [
"Cl",
"Ru"
] | [
44,
44,
44,
44,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.7501404881477356,
0.25423669815063477,
0
],
[
0.2501404881477356,
0.7457633018493652,
0.5
],
[
0.2498595267534256,
0.25423669815063477,
0
],
[
0.7498595118522644,
0.7457633018493652,
0.5
],
[
0.5,
0.44581878185272217,
0.5
],
[
0... | {
"a": 5.6704535484313965,
"b": 6.2808990478515625,
"c": 10.833341598510742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | RuCl3 | hard_negative | false | null | 0 | 0.000566 | -1.00456 | true | [
"halide",
"metallic"
] | null |
mp-581786 | [
"Cu",
"Sn"
] | [
29,
29,
29,
29,
29,
29,
50,
50
] | 8 | 2 | [
[
0.5,
0.30099987983703613,
0
],
[
0,
0.15580999851226807,
0.7505197525024414
],
[
0.5,
0.8441900014877319,
0.7494802474975586
],
[
0,
0.15580999851226807,
0.2494802623987198
],
[
0.5,
0.8441900014877319,
0.2505197525024414
],
[
0,
... | {
"a": 4.323685646057129,
"b": 4.764575004577637,
"c": 5.43252420425415,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Cu3Sn | hard_negative | false | null | 0 | 0.033498 | 0.033498 | true | [
"metallic"
] | null |
mp-600022 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
0.5585449934005737,
0.8873149752616882,
0.8389059901237488
],
[
0.44145500659942627,
0.6126850247383118,
0.3389059901237488
],
[
0.44145500659942627,
0.3873150050640106,
0.6610940098762512
],
[
0.5585449934005737,
0.11268500238656998,
0.16109399497509003... | {
"a": 7.034936904907227,
"b": 13.681159019470215,
"c": 22.422521591186523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | SiO2 | general_inorganic | false | null | 5.7441 | 0.02177 | -3.251062 | false | [
"oxide",
"silicate"
] | null |
mp-600053 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 84 | 2 | [
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[
0,
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0.128232538700103... | {
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"alpha": 90,
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"gamma": 90
} | 59 | SiO2 | general_inorganic | false | null | 5.7235 | 0.022912 | -3.249919 | false | [
"oxide",
"silicate"
] | null |
mp-600083 | [
"O",
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14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 180 | 2 | [
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[
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[
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} | 59 | SiO2 | general_inorganic | false | null | 5.8262 | 0.020298 | -3.252533 | false | [
"oxide",
"silicate"
] | null |
mp-611 | [
"Ag",
"Sn"
] | [
47,
47,
47,
47,
47,
47,
50,
50
] | 8 | 2 | [
[
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0
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[
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[
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"alpha": 90,
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"gamma": 90
} | 59 | Ag3Sn | hard_negative | false | null | 0 | 0.013177 | 0.013177 | true | [
"metallic"
] | null |
mp-669692 | [
"Nb",
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] | [
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41,
41,
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41,
41,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
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[
0.0117... | {
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"alpha": 90,
"beta": 90,
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} | 59 | NbPd3 | hard_negative | false | null | 0 | 0 | -0.423256 | true | [
"metallic"
] | null |
mp-672371 | [
"Ni",
"Sb"
] | [
28,
28,
28,
28,
28,
28,
51,
51
] | 8 | 2 | [
[
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0.5
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0
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[
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[
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"alpha": 90,
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"gamma": 90
} | 59 | Ni3Sb | hard_negative | false | null | 0 | 0.03138 | -0.095732 | true | [
"metallic"
] | null |
mp-726720 | [
"N",
"O"
] | [
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 59 | N2O3 | hard_negative | false | null | 0 | 1.20351 | 0.586393 | true | [
"oxide",
"metallic"
] | null |
mp-891 | [
"Ni",
"Ta"
] | [
73,
73,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
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[
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... | {
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"alpha": 90,
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} | 59 | TaNi3 | hard_negative | false | null | 0 | 0.003679 | -0.32341 | true | [
"metallic"
] | null |
mp-982376 | [
"Sr",
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] | [
38,
38,
80,
80,
80,
80,
80,
80
] | 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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"alpha": 90,
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} | 59 | SrHg3 | hard_negative | false | null | 0 | 0.014179 | -0.406318 | true | [
"metallic"
] | null |
mp-990083 | [
"S",
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 54 | 2 | [
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[
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0.13... | {
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"alpha": 90,
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} | 59 | MoS2 | hard_negative | false | null | 0 | 0.166357 | -0.799786 | true | [
"sulfide",
"metallic"
] | null |
mp-999192 | [
"Si",
"Ni"
] | [
14,
14,
28,
28
] | 4 | 2 | [
[
0,
0,
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[
0,
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[
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] | {
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"alpha": 90,
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} | 59 | SiNi | hard_negative | false | null | 0 | 0.06186 | -0.408796 | true | [
"metallic"
] | null |
mp-1073263 | [
"Mg",
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] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
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],
[
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0.5,
0.78604501... | {
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"alpha": 90,
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} | 6 | MgSi2 | hard_negative | false | null | 0 | 0.230011 | 0.175712 | true | [
"metallic"
] | null |
mp-1073908 | [
"Mg",
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] | [
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12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
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],
[
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"c": 15.444939613342285,
"alpha": 90,
"beta": 92.90442657470703,
"gamma": 90
} | 6 | Mg6Si5 | hard_negative | false | null | 0 | 0.212329 | 0.123476 | true | [
"metallic"
] | null |
mp-1074080 | [
"Mg",
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] | [
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12,
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12,
12,
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12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
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0.3433069884777069
],
[
0.17050200700759888,
0.5,
0.175442993640899... | {
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"alpha": 90,
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"gamma": 90
} | 6 | Mg4Si7 | hard_negative | false | null | 0 | 0.247046 | 0.18781 | true | [
"metallic"
] | null |
mp-1074891 | [
"Mg",
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] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
[
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[
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[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 6 | Mg7Si4 | hard_negative | false | null | 0 | 0.245775 | 0.142112 | true | [
"metallic"
] | null |
mp-1074922 | [
"Mg",
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] | [
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 14 | 2 | [
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0,
0.10261200368404388
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[
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],
[
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],
[
0.4916220009326935,
0.5,
0.409079998731613... | {
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"alpha": 90,
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"gamma": 90
} | 6 | Mg3Si4 | hard_negative | false | null | 0 | 0.245881 | 0.176067 | true | [
"metallic"
] | null |
mp-1075384 | [
"Mg",
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] | [
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12,
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12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
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[
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0,
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... | {
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"alpha": 90,
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"gamma": 90
} | 6 | Mg5Si6 | hard_negative | false | null | 0 | 0.230751 | 0.156706 | true | [
"metallic"
] | null |
mp-1077275 | [
"N",
"Re"
] | [
75,
75,
7,
7,
7,
7
] | 6 | 2 | [
[
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0.5,
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],
[
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],
[
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],
[
0.6008279919624329,
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... | {
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"alpha": 90,
"beta": 93.32901000976562,
"gamma": 90
} | 6 | ReN2 | hard_negative | false | null | 0 | 0.27588 | 0.236336 | true | [
"metallic"
] | null |
mp-1080292 | [
"Se",
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] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
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],
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[
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],
[
0.665054976940155,
0,
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... | {
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"alpha": 90,
"beta": 105.78681182861328,
"gamma": 90
} | 6 | CeSe2 | general_inorganic | false | null | 0.6296 | 0.521181 | -1.417947 | false | null | null |
mp-1096896 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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],
[
0.7105399966239929,
0,
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],... | {
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"c": 5.580405235290527,
"alpha": 90,
"beta": 108.20775604248047,
"gamma": 90
} | 6 | CrN2 | hard_negative | false | null | 0.033 | 0.584775 | 0.085317 | false | null | null |
mp-1100457 | [
"Mg",
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] | [
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14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
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],
[
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... | {
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"alpha": 90,
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"gamma": 90
} | 6 | MgSi2 | hard_negative | false | null | 0 | 0.231966 | 0.177667 | true | [
"metallic"
] | null |
mp-1173536 | [
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8,
8,
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8,
8,
8,
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8,... | 76 | 2 | [
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[
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0.7914659976959229,
0.663133978843689
],
[
0.5396029949188232,
0.20853400230407715,
0.663133978843689
... | {
"a": 13.845002174377441,
"b": 7.771633148193359,
"c": 13.860692024230957,
"alpha": 90,
"beta": 119.37357330322266,
"gamma": 90
} | 6 | Si6O13 | hard_negative | false | null | 0.0835 | 0.823657 | -2.27692 | false | [
"oxide",
"silicate"
] | null |
mp-1173590 | [
"Se",
"Nb"
] | [
41,
41,
41,
41,
34,
34,
34,
34,
34,
34
] | 10 | 2 | [
[
0.5978760123252869,
0,
0.5855079889297485
],
[
0.27412399649620056,
0.5,
0.7471100091934204
],
[
0.9390609860420227,
0,
0.9450809955596924
],
[
0.5974649786949158,
0.5,
0.09385699778795242
],
[
0.9433029890060425,
0.5,
0.19268999993801117... | {
"a": 7.161348819732666,
"b": 3.349215030670166,
"c": 9.164546966552734,
"alpha": 90,
"beta": 102.55599975585938,
"gamma": 90
} | 6 | Nb2Se3 | hard_negative | false | null | 0 | 0.277476 | -0.732153 | true | [
"metallic"
] | null |
mp-1182229 | [
"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,
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
] | 56 | 2 | [
[
0.49976813793182373,
0.2515741288661957,
0.5033826231956482
],
[
0.49515265226364136,
0.2515549659729004,
0.004567959811538458
],
[
0.002587930066511035,
0.2478838860988617,
0.757218062877655
],
[
0.501815915107727,
0.5,
0.6936517357826233
],
[
0... | {
"a": 6.092230796813965,
"b": 6.091476917266846,
"c": 16.978599548339844,
"alpha": 90,
"beta": 90.15943145751953,
"gamma": 90
} | 6 | Fe3O4 | hard_negative | false | null | 0.0895 | 0.122137 | -1.520505 | false | [
"oxide"
] | null |
mp-1185610 | [
"La",
"Pu"
] | [
57,
57,
94,
94,
94,
94,
94,
94
] | 8 | 2 | [
[
0.6719750165939331,
0,
0.34419798851013184
],
[
0.33118799328804016,
0.5,
0.67323899269104
],
[
0.8297989964485168,
0.5,
0.6598889827728271
],
[
0.31956300139427185,
0.5,
0.15317699313163757
],
[
0.840004026889801,
0.5,
0.1269479990005493... | {
"a": 6.866861820220947,
"b": 5.366243839263916,
"c": 6.928316116333008,
"alpha": 90,
"beta": 119.36409759521484,
"gamma": 90
} | 6 | LaPu3 | hard_negative | false | null | 0 | 0.43974 | 0.43974 | true | [
"metallic"
] | null |
mp-1186428 | [
"Nd",
"Pu"
] | [
60,
60,
94,
94,
94,
94,
94,
94
] | 8 | 2 | [
[
0.33667999505996704,
0.5,
0.6877509951591492
],
[
0.6578609943389893,
0,
0.3125160038471222
],
[
0.6893460154533386,
0,
0.8231319785118103
],
[
0.1684969961643219,
0,
0.3317889869213104
],
[
0.14261600375175476,
0,
0.8487330079078674
],... | {
"a": 6.8256731033325195,
"b": 5.39299201965332,
"c": 6.913285732269287,
"alpha": 90,
"beta": 119.554443359375,
"gamma": 90
} | 6 | NdPu3 | hard_negative | false | null | 0 | 0.25052 | 0.25052 | true | [
"metallic"
] | null |
mp-1205429 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.6598849892616272,
0,
0.1354909986257553
],
[
0.8515610098838806,
0,
0.6526610255241394
],
[
0.16849100589752197,
0.5,
0.6147170066833496
],
[
0.3379240036010742,
0.5,
0.12302099913358688
],
[
0.3318290114402771,
0,
0.8111609816551208
... | {
"a": 10.083001136779785,
"b": 2.969486951828003,
"c": 10.205437660217285,
"alpha": 90,
"beta": 90.19498443603516,
"gamma": 90
} | 6 | FeO2 | hard_negative | false | null | 0 | 0.186183 | -1.236393 | true | [
"oxide",
"metallic"
] | null |
mp-1215348 | [
"Si",
"Zr"
] | [
40,
40,
40,
40,
40,
14,
14,
14
] | 8 | 2 | [
[
0.7079910039901733,
0.5,
0.8376799821853638
],
[
0.3103330135345459,
0.5,
0.13904500007629395
],
[
0.16344299912452698,
0.5,
0.7089729905128479
],
[
0.8524580001831055,
0.5,
0.332394003868103
],
[
0.4562569856643677,
0,
0.484358012676239
... | {
"a": 6.461145877838135,
"b": 3.723335027694702,
"c": 7.156626224517822,
"alpha": 90,
"beta": 92.40492248535156,
"gamma": 90
} | 6 | Zr5Si3 | hard_negative | false | null | 0 | 0.423186 | -0.471947 | true | [
"metallic"
] | null |
mp-1216212 | [
"Si",
"Y"
] | [
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.9583050012588501,
0,
0.520002007484436
],
[
0.4791969954967499,
0,
0.5976240038871765
],
[
0.5202320218086243,
0,
0.14742200076580048
],
[
0.985971987247467,
0,
0.02386000007390976
],
[
0.7372549772262573,
0.5,
0.7533090114593506
],
... | {
"a": 8.126259803771973,
"b": 4.189198970794678,
"c": 8.176043510437012,
"alpha": 90,
"beta": 112.37496185302734,
"gamma": 90
} | 6 | YSi2 | hard_negative | false | null | 0 | 0.301244 | -0.297575 | true | [
"metallic"
] | null |
mp-1217163 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 13 | 2 | [
[
0.9898993968963623,
0,
0.0028290299233049154
],
[
0.5047473907470703,
0.5,
0.9985249638557434
],
[
0.5022968053817749,
0,
0.4938117265701294
],
[
0.003219329984858632,
0.5,
0.5014596581459045
],
[
0.5863457322120667,
0.5,
0.26348227262496... | {
"a": 5.973085403442383,
"b": 3.4403562545776367,
"c": 11.940642356872559,
"alpha": 90,
"beta": 98.95809173583984,
"gamma": 90
} | 6 | Ti5S8 | hard_negative | false | null | 0 | 0.037241 | -1.658812 | true | [
"sulfide",
"metallic"
] | null |
mp-1217445 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 39 | 2 | [
[
0.33824700117111206,
0.5,
0.6659839749336243
],
[
0.816440999507904,
0,
0.6664680242538452
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[
0.15117999911308289,
0,
0.16708099842071533
],
[
0.672639012336731,
0.5,
0.16727100312709808
],
[
0.005419999826699495,
0.5,
0.500505983829498... | {
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"b": 3.418555974960327,
"c": 35.36410903930664,
"alpha": 90,
"beta": 90.39039611816406,
"gamma": 90
} | 6 | Ti5S8 | hard_negative | false | null | 0 | 0.031617 | -1.664436 | true | [
"sulfide",
"metallic"
] | null |
mp-1217637 | [
"Si",
"Tb"
] | [
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
14
] | 11 | 2 | [
[
0.9892529845237732,
0,
0.37637799978256226
],
[
0.48219799995422363,
0.5,
0.872992992401123
],
[
0.483799010515213,
0,
0.12125799804925919
],
[
0.9920420050621033,
0.5,
0.6225280165672302
],
[
0.4868429899215698,
0.5,
0.2912270128726959
... | {
"a": 4.102919101715088,
"b": 3.9952468872070312,
"c": 13.621490478515625,
"alpha": 90,
"beta": 90.23374938964844,
"gamma": 90
} | 6 | Tb4Si7 | hard_negative | false | null | 0 | 0.033499 | -0.632563 | true | [
"metallic"
] | null |
mp-1218312 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
8,
8,
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8,
8,
8,
8,
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,
8,
8,
8,
8,
... | 77 | 2 | [
[
0.17288100719451904,
0,
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],
[
0.16693399846553802,
0,
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[
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0,
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],
[
0.07079199701547623,
0,
0.9117029905319214
],
[
0.6167939901351929,
0,
0.3187499940395355
]... | {
"a": 6.337998867034912,
"b": 3.8437321186065674,
"c": 40.95155715942383,
"alpha": 90,
"beta": 90.84603881835938,
"gamma": 90
} | 6 | Ta2O5 | general_inorganic | false | null | 2.1579 | 0.052023 | -3.29454 | false | [
"oxide"
] | null |
mp-1220003 | [
"P",
"Pd"
] | [
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 15 | 2 | [
[
0.454519659280777,
0.5,
0.8795779347419739
],
[
0.9557812809944153,
0,
0.6083395481109619
],
[
0.5408456921577454,
0,
0.11592798680067062
],
[
0.6491437554359436,
0.5,
0.5214118957519531
],
[
0.8658734560012817,
0.5,
0.03645776957273483
... | {
"a": 5.158238887786865,
"b": 7.570925235748291,
"c": 5.7157721519470215,
"alpha": 90,
"beta": 90.04265594482422,
"gamma": 90
} | 6 | PPd4 | hard_negative | false | null | 0 | 0.016324 | -0.385242 | true | [
"metallic"
] | null |
mp-1220414 | [
"Nb",
"Rh"
] | [
41,
41,
45,
45,
45,
45
] | 6 | 2 | [
[
0.7309110164642334,
0.5,
0.6536340117454529
],
[
0.48170700669288635,
0.5,
0.014519000425934792
],
[
0.23972000181674957,
0,
0.6697390079498291
],
[
0.7875710129737854,
0,
0.3325600028038025
],
[
0.9854270219802856,
0,
0.9937300086021423
... | {
"a": 4.828935146331787,
"b": 2.853339910507202,
"c": 6.987719535827637,
"alpha": 90,
"beta": 104.83526611328125,
"gamma": 90
} | 6 | NbRh2 | hard_negative | false | null | 0 | 0.104269 | -0.368413 | true | [
"metallic"
] | null |
mp-1220520 | [
"Rh",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
45,
45,
45
] | 15 | 2 | [
[
0.8418697118759155,
0,
0.4774399399757385
],
[
0.6499254703521729,
0,
0.9597370028495789
],
[
0.14151257276535034,
0.5,
0.5361839532852173
],
[
0.3439430296421051,
0.5,
0.03549060970544815
],
[
0.3285576105117798,
0.18392197787761688,
0.3... | {
"a": 6.519356727600098,
"b": 10.05100154876709,
"c": 7.216184139251709,
"alpha": 90,
"beta": 90.27394104003906,
"gamma": 90
} | 6 | Nd4Rh | hard_negative | false | null | 0 | 0.020122 | -0.311096 | true | [
"metallic"
] | null |
mp-1221030 | [
"Ni",
"Sn"
] | [
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,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 56 | 2 | [
[
0.2576040029525757,
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],
[
0.26124998927116394,
0.7548850178718567,
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],
[
0.2602809965610504,
0.7545469999313354,
0.8748720288276672
],
[
0.7574480175971985,
0.24843500554561615,
0.29194000363349915... | {
"a": 7.066098213195801,
"b": 5.213782787322998,
"c": 24.578197479248047,
"alpha": 90,
"beta": 90.09939575195312,
"gamma": 90
} | 6 | Ni4Sn3 | hard_negative | false | null | 0 | 0 | -0.258492 | true | [
"metallic"
] | null |
mp-1223102 | [
"Li",
"C"
] | [
3,
3,
3,
3,
3,
3,
3,
6,
6,
6,
6,
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6,
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6,
6,
6,
6,
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6,
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6,
6,
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6,
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6,
6,
6,
6,
6,
6,
6,
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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... | 127 | 2 | [
[
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0.5,
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],
[
0.5855129957199097,
0,
0.24947400391101837
],
[
0.41381698846817017,
0,
0.7499750256538391
],
[
0.9145159721374512,
0.5,
0.2512179911136627
],
[
0.4703350067138672,
0.5,
0.1277820020914077... | {
"a": 9.401413917541504,
"b": 9.075010299682617,
"c": 15.028910636901855,
"alpha": 90,
"beta": 90.29998779296875,
"gamma": 90
} | 6 | Li7C120 | hard_negative | true | 7 | 0 | 0.331514 | 0.314842 | true | [
"li",
"metallic"
] | null |
mp-1226103 | [
"B",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5
] | 15 | 2 | [
[
0.34323400259017944,
0.8149430155754089,
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],
[
0.1550779938697815,
0.18701200187206268,
0.8260549902915955
],
[
0.6526269912719727,
0.3059670031070709,
0.6844859719276428
],
[
0.8450520038604736,
0.6891610026359558,
0.18532699346542358
... | {
"a": 4.371150016784668,
"b": 6.6778998374938965,
"c": 5.0394463539123535,
"alpha": 90,
"beta": 90.77528381347656,
"gamma": 90
} | 6 | Co4B | hard_negative | false | null | 0 | 0.056705 | -0.062305 | true | [
"metallic"
] | null |
mp-1228652 | [
"B",
"O"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
8,
8,
8
] | 27 | 2 | [
[
0.8775823712348938,
0,
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],
[
0.3755439817905426,
0.5,
0.7043720483779907
],
[
0.6323728561401367,
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0.4408535063266754
],
[
0.1466366946697235,
0.26061469316482544,
0.9355037808418274
],
[
0.6323728561401367,
... | {
"a": 5.121913909912109,
"b": 5.305387020111084,
"c": 7.3407793045043945,
"alpha": 90,
"beta": 92.45822143554688,
"gamma": 90
} | 6 | B8O | general_inorganic | false | null | 2.3696 | 0.022647 | -0.603676 | false | [
"oxide"
] | null |
mp-1239203 | [
"S",
"Mo"
] | [
42,
16,
16,
16
] | 4 | 2 | [
[
0.8928660154342651,
0.5,
0.24515500664710999
],
[
0.9414169788360596,
0.5,
0.5153440237045288
],
[
0.6276689767837524,
0,
0.6498119831085205
],
[
0.3768480122089386,
0,
0.1384889930486679
]
] | {
"a": 3.4038898944854736,
"b": 3.0873360633850098,
"c": 8.183723449707031,
"alpha": 90,
"beta": 94.87821197509766,
"gamma": 90
} | 6 | MoS3 | hard_negative | false | null | 0 | 0.602152 | -0.122455 | true | [
"sulfide",
"metallic"
] | null |
mp-1247914 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.9962419867515564,
0,
0.9933339953422546
],
[
0.0018019999843090773,
0,
0.5029619932174683
],
[
0.7633960247039795,
0.5,
0.09145700186491013
],
[
0.8505619764328003,
0.5,
0.6390799880027771
],
[
0.8255919814109802,
0.5,
0.330137014389038... | {
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"c": 15.215973854064941,
"alpha": 90,
"beta": 90.27562713623047,
"gamma": 90
} | 6 | Al2O3 | general_inorganic | false | null | 3.9999 | 0.092878 | -3.333673 | false | [
"oxide"
] | null |
mp-1361615 | [
"Ga",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 22 | 2 | [
[
0.9917370080947876,
0.3499400019645691,
0.5
],
[
0.6500599980354309,
0.6417959928512573,
0.5
],
[
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0.008263000287115574,
0.5
],
[
0.008263000287115574,
0.6500599980354309,
0
],
[
0.6417959928512573,
0.9917370080947876,
... | {
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"b": 7.845073699951172,
"c": 14.625419616699219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 6 | Ba5Ga6 | hard_negative | false | null | 0.0507 | 0.002465 | -0.408621 | false | null | null |
mp-1420147 | [
"N",
"Mn"
] | [
25,
25,
7,
7
] | 4 | 2 | [
[
0.061469998210668564,
0,
0.937628984451294
],
[
0.6503480076789856,
0,
0.3790229856967926
],
[
0.18182499706745148,
0,
0.5639389753341675
],
[
0.6014930009841919,
0.5,
0.09007900208234787
]
] | {
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"b": 2.708724021911621,
"c": 4.886697292327881,
"alpha": 90,
"beta": 96.53223419189453,
"gamma": 90
} | 6 | MnN | hard_negative | false | null | 0 | 0.271234 | -0.055378 | true | [
"metallic"
] | null |
mp-2020519 | [
"Zn",
"Ag"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 18 | 2 | [
[
0.9982832074165344,
0,
0.6679764986038208
],
[
0.5018972158432007,
0,
0.16880623996257782
],
[
0.499604731798172,
0.5,
0.8317621946334839
],
[
0.000022689999241265468,
0.5,
0.3346281945705414
],
[
0.34921208024024963,
0,
0.985758244991302... | {
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"b": 2.820586919784546,
"c": 13.153228759765625,
"alpha": 90,
"beta": 90.25386810302734,
"gamma": 90
} | 6 | ZnAg | hard_negative | false | null | 0 | 0 | -0.035583 | true | [
"metallic"
] | null |
mp-2526683 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.8167724609375,
0.24886052310466766,
0.7973483204841614
],
[
0.4759606122970581,
0,
0.4992144703865051
],
[
0.5514993071556091,
0.5,
0.05442478135228157
],
[
0.18462194502353668,
0.2510332465171814,
0.17630119621753693
],
[
0.18462194502353668,
... | {
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"c": 8.435029029846191,
"alpha": 90,
"beta": 101.27526092529297,
"gamma": 90
} | 6 | WO3 | general_inorganic | false | null | 2.6601 | 0.042669 | -2.148191 | false | [
"oxide"
] | null |
mp-27413 | [
"P",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15,
15
] | 13 | 2 | [
[
0.995434045791626,
0,
0.996599555015564
],
[
0.7643566131591797,
0,
0.21979455649852753
],
[
0.21061058342456818,
0,
0.7514370679855347
],
[
0.6411023736000061,
0,
0.6922009587287903
],
[
0.20177461206912994,
0,
0.4294879734516144
],
... | {
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"c": 9.411014556884766,
"alpha": 90,
"beta": 109.52020263671875,
"gamma": 90
} | 6 | Mo8P5 | hard_negative | false | null | 0 | 0.031419 | -0.50424 | true | [
"metallic"
] | null |
mp-37036 | [
"O",
"Bi"
] | [
83,
83,
8,
8,
8
] | 5 | 2 | [
[
0.969871997833252,
0.5,
0.9713131785392761
],
[
0.5055574774742126,
0,
0.5101034045219421
],
[
0.49485087394714355,
0.5,
0.7825896739959717
],
[
0.7149333953857422,
0.5,
0.31751513481140137
],
[
0.9567842483520508,
0,
0.7394796013832092
... | {
"a": 4.218283653259277,
"b": 3.6664113998413086,
"c": 5.578980922698975,
"alpha": 90,
"beta": 95.86234283447266,
"gamma": 90
} | 6 | Bi2O3 | general_inorganic | false | null | 1.6863 | 0.110214 | -1.531514 | false | [
"oxide"
] | null |
mp-557653 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.456045001745224,
0.5,
0.4607290029525757
],
[
0.47040700912475586,
0,
0.4880029857158661
],
[
0.04196399822831154,
0,
0.7751370072364807
],
[
0.9870560169219971,
0.5,
0.9714630246162415
],
[
0.5441750288009644,
0.24502000212669373,
0.35... | {
"a": 4.946422100067139,
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"c": 5.389372825622559,
"alpha": 90,
"beta": 108.62159729003906,
"gamma": 90
} | 6 | SiO2 | general_inorganic | false | null | 4.1138 | 0.30264 | -2.970191 | false | [
"oxide",
"silicate"
] | null |
mp-638270 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.8756110072135925,
0,
0.0464170016348362
],
[
0.02270900085568428,
0,
0.7498409748077393
],
[
0.6242510080337524,
0,
0.9619879722595215
],
[
0.37470901012420654,
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0.034756001085042953
],
[
0.8800839781761169,
0,
0.45198899507522583
... | {
"a": 10.581933975219727,
"b": 3.160115957260132,
"c": 12.130255699157715,
"alpha": 90,
"beta": 90.02481842041016,
"gamma": 90
} | 6 | Mn3O4 | hard_negative | false | null | 0 | 0.218697 | -1.831712 | true | [
"oxide",
"metallic"
] | null |
mp-684639 | [
"O",
"U"
] | [
92,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.42057400941848755,
0,
0.33456000685691833
],
[
0.26234498620033264,
0,
0.12234900146722794
],
[
0.29245200753211975,
0,
0.9044089913368225
],
[
0.7108849883079529,
0,
0.7602120041847229
],
[
0.6093649864196777,
0,
0.5463219881057739
]... | {
"a": 4.1964521408081055,
"b": 4.203467845916748,
"c": 19.744503021240234,
"alpha": 90,
"beta": 95.29513549804688,
"gamma": 90
} | 6 | UO3 | hard_negative | false | null | 0 | 0.781636 | -2.830543 | true | [
"oxide",
"metallic"
] | null |
mp-684923 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 153 | 2 | [
[
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0.859551191329956,
0.1795673966407776
],
[
0.12846721708774567,
0.14044880867004395,
0.1795673966407776
],
[
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0.435669869184494
],
[
0.02541285939514637,
0.35655078291893005,
0.435669869184494
... | {
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"b": 17.341733932495117,
"c": 14.4207124710083,
"alpha": 90,
"beta": 119.94889831542969,
"gamma": 90
} | 6 | Cu25Se26 | hard_negative | false | null | 0 | 0.001357 | -0.180847 | true | [
"metallic"
] | null |
mp-685078 | [
"B",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
5,
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5,
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
... | 73 | 2 | [
[
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0.5,
0.9545580148696899
],
[
0.5004630088806152,
0.5,
0.7722449898719788
],
[
0.4993540048599243,
0.5,
0.8626700043678284
],
[
0.5000579953193665,
0.5,
0.6817690134048462
],
[
0.49999600648880005,
0.5,
0.50001198053359... | {
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"b": 4.266903877258301,
"c": 46.20387268066406,
"alpha": 90,
"beta": 90.04975891113281,
"gamma": 90
} | 6 | K11B62 | hard_negative | false | null | 0 | 0.161344 | 0.081754 | true | [
"metallic"
] | null |
mp-690722 | [
"O",
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] | [
82,
82,
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
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0.7504879832267761,
0.000957000011112541
],
[
0.9974279999732971,
0.24951200187206268,
0.000957000011112541
],
[
0.003000000026077032,
0.7504469752311707,
0.4997990131378174
],
[
0.003000000026077032,
0.24955299496650696,
0.4997990131... | {
"a": 5.718561172485352,
"b": 8.433999061584473,
"c": 6.968678951263428,
"alpha": 90,
"beta": 93.1751480102539,
"gamma": 90
} | 6 | Pb2O3 | hard_negative | false | null | 0 | 0.211005 | -1.191776 | true | [
"oxide",
"metallic"
] | null |
mp-796331 | [
"O",
"Mo"
] | [
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.8680419921875,
0,
0.725488007068634
],
[
0.9916980266571045,
0,
0.2252880036830902
],
[
0.42292898893356323,
0,
0.6990429759025574
],
[
0.44267699122428894,
0,
0.20483599603176117
],
[
0.9418389797210693,
0.6795349717140198,
0.727200984... | {
"a": 3.946721076965332,
"b": 6.067012786865234,
"c": 7.752557277679443,
"alpha": 90,
"beta": 90.01371002197266,
"gamma": 90
} | 6 | MoO5 | general_inorganic | false | null | 0.4893 | 0.669191 | -0.613904 | false | [
"oxide"
] | null |
mp-1014444 | [
"N",
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] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.3880549967288971,
0.6026809811592102,
0.8354769945144653
],
[
0.1119450032711029,
0.102681003510952,
0.6645230054855347
],
[
0.1119450032711029,
0.3973189890384674,
0.33547699451446533
],
[
0.3880549967288971,
0.8973190188407898,
0.16452300548553467
... | {
"a": 4.775989055633545,
"b": 5.178522109985352,
"c": 7.416741847991943,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Cr3N2 | hard_negative | false | null | 0 | 0.151558 | -0.447792 | true | [
"metallic"
] | null |
mp-1015582 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0.25,
0.08330000191926956
],
[
0.5,
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],
[
0,
0.75,
0.916700005531311
],
[
0.5,
0.25,
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],
[
0.2802560031414032,
0.42474400997161865,
0.36353799700737
],
[
0.2197439968585968,
0.92474... | {
"a": 4.405212879180908,
"b": 4.817741870880127,
"c": 5.576425075531006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | CrN2 | hard_negative | false | null | 0 | 0.503127 | 0.003669 | true | [
"metallic"
] | null |
mp-1080302 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0.25,
0.1561730057001114
],
[
0.5,
0.75,
0.3438270092010498
],
[
0,
0.75,
0.8438270092010498
],
[
0.5,
0.25,
0.6561729907989502
],
[
0.2836509943008423,
0.416049987077713,
0.3829770088195801
],
[
0.21634900569915771,
0.9160... | {
"a": 6.852029800415039,
"b": 7.24105978012085,
"c": 7.839505195617676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | CeSe2 | general_inorganic | false | null | 0.5417 | 0.151552 | -1.787576 | false | null | null |
mp-1080851 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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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,
0.0008950000046752393,
0.75
],
[
0.5,
0.4991050064563751,
0.25
],
[
0,
0.9991049766540527,
0.25
],
[
0.5,
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0.75
],
[
0.99891597032547,
0.6837999820709229,
0.5825629830360413
],
[
0.50108402967453,
0.81620... | {
"a": 6.602196216583252,
"b": 7.769903182983398,
"c": 21.621692657470703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | CeSe2 | general_inorganic | false | null | 0.5363 | 0.146562 | -1.792566 | false | null | null |
mp-10913 | [
"O",
"Ge"
] | [
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.75,
0.6580893397331238
],
[
0,
0.25,
0.8419106602668762
],
[
0.5,
0.25,
0.3419106602668762
],
[
0,
0.75,
0.15808935463428497
],
[
0.7678653597831726,
0.07924053817987442,
0.11303707212209702
],
[
0.2678653299808502,
0.9... | {
"a": 4.311797618865967,
"b": 4.777204513549805,
"c": 5.329788684844971,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | GeO2 | general_inorganic | false | null | 1.5228 | 0.03618 | -2.120475 | false | [
"oxide"
] | null |
mp-1096917 | [
"N",
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] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
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7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 36 | 2 | [
[
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0.5,
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],
[
0.75,
0,
0.21461999416351318
],
[
0.25,
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],
[
0.25,
0,
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],
[
0.9388160109519958,
0.7048239707946777,
0.08373100310564041
],
[
0.5611839890480042,
0.29... | {
"a": 5.362504005432129,
"b": 9.299042701721191,
"c": 11.40417194366455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | CrN2 | hard_negative | false | null | 0 | 0.410503 | -0.088955 | true | [
"metallic"
] | null |
mp-1102412 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.75,
0.35440343618392944
],
[
0,
0.25,
0.14559656381607056
],
[
0.5,
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],
[
0,
0.75,
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],
[
0.23542916774749756,
0.9170816540718079,
0.11707113683223724
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[
0.26457083225250244,
0... | {
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"c": 5.369258403778076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | CrO2 | general_inorganic | false | null | 0.2743 | 0.03625 | -2.011451 | false | [
"oxide"
] | null |
mp-1105666 | [
"Se",
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45,
45,
45,
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
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[
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0.39333993196487427
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[
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0.46682244539260864,
0.6066600680351257
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[
0.7480692267417908,
0.9668224453926086,
0.8933399319648743... | {
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"c": 8.958701133728027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Rh2Se3 | hard_negative | false | null | 0 | 0 | -0.51215 | true | [
"metallic"
] | null |
mp-1105681 | [
"O",
"In"
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49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
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[
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[
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0.6147304773330688
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[
0.2475314736366272,
0.9713906645774841,
0.8852695226669312... | {
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"c": 7.987768173217773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | In2O3 | general_inorganic | false | null | 0.7627 | 0.03784 | -1.956227 | false | [
"oxide"
] | null |
mp-1172828 | [
"O",
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74,
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74,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
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[
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[
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[
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0.47393640875816345,
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"alpha": 90,
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"gamma": 90
} | 60 | WO3 | general_inorganic | false | null | 1.4645 | 0.007601 | -2.18326 | false | [
"oxide"
] | null |
mp-1179780 | [
"Si",
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14,
14,
14,
14,
14,
14,
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44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 40 | 2 | [
[
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[
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[
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[
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0.3214220106601715,
0.3435220122337341... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Si3Ru2 | hard_negative | false | null | 0 | 0.612845 | -0.006512 | true | [
"metallic"
] | null |
mp-1188655 | [
"S",
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77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
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16,
16,
16,
16
] | 20 | 2 | [
[
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[
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[
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"alpha": 90,
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} | 60 | Ir2S3 | general_inorganic | false | null | 0.7821 | 0 | -0.488083 | false | [
"sulfide"
] | null |
mp-1190478 | [
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
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[
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0.8751689791679382
... | {
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"alpha": 90,
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} | 60 | PbAu2 | hard_negative | false | null | 0 | 0 | -0.070327 | true | [
"metallic"
] | null |
mp-1193639 | [
"Se",
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34,
34,
34,
34,
34,
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34,
34,
34
] | 28 | 2 | [
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[
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[
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0.848502993583679... | {
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"alpha": 90,
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} | 60 | Np2Se5 | hard_negative | false | null | 0 | 0.009746 | -1.301272 | true | [
"metallic"
] | null |
mp-1194185 | [
"S",
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92,
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16
] | 28 | 2 | [
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[
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[
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... | {
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"c": 9.933460235595703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | U2S5 | hard_negative | false | null | 0 | 0.01229 | -1.565183 | true | [
"sulfide",
"metallic"
] | null |
mp-1195045 | [
"I",
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] | [
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53,
... | 120 | 2 | [
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[
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0.2715025544166565,
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... | {
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"alpha": 90,
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"gamma": 90
} | 60 | WI4 | general_inorganic | false | null | 1.0913 | 0 | -0.388384 | false | [
"halide"
] | null |
mp-1197062 | [
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... | 56 | 2 | [
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[
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[
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[
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0.2... | {
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"c": 14.439855575561523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Rb3P11 | general_inorganic | false | null | 1.9328 | 0 | -0.317349 | false | null | null |
mp-1197685 | [
"C",
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] | [
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6
] | 40 | 2 | [
[
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[
0.2487879991531372,
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[
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],
[
0.7512120008468628,
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... | {
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"c": 10.079750061035156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Os2C3 | hard_negative | false | null | 0.0766 | 1.17217 | 1.17217 | false | null | null |
mp-1209834 | [
"S",
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] | [
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93,
93,
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93,
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16,
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16,
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16,
16,
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16
] | 28 | 2 | [
[
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[
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[
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[
0.730276346206665,
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... | {
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"c": 9.894461631774902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Np2S5 | hard_negative | false | null | 0 | 0 | -1.604471 | true | [
"sulfide",
"metallic"
] | null |
mp-1214386 | [
"C",
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] | [
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... | 96 | 2 | [
[
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[
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[
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[
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"c": 18.807804107666016,
"alpha": 90,
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"gamma": 90
} | 60 | C7Cl5 | general_inorganic | false | null | 2.0722 | 0.138092 | 0.051784 | false | [
"halide"
] | null |
mp-13869 | [
"O",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8... | 68 | 2 | [
[
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],
[
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[
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],
[
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... | {
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"alpha": 90,
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"gamma": 90
} | 60 | Cr5O12 | general_inorganic | false | null | 1.6967 | 0.025175 | -1.807033 | false | [
"oxide"
] | null |
mp-1439 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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],
[
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[
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[
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[
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],
[
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0.... | {
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"alpha": 90,
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} | 60 | TiO2 | general_inorganic | false | null | 2.5281 | 0.004524 | -3.503532 | false | [
"oxide"
] | null |
mp-1552 | [
"C",
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] | [
42,
42,
42,
42,
42,
42,
42,
42,
6,
6,
6,
6
] | 12 | 2 | [
[
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],
[
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[
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],
[
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... | {
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"c": 6.052602291107178,
"alpha": 90,
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"gamma": 90
} | 60 | Mo2C | hard_negative | false | null | 0 | 0 | -0.13905 | true | [
"metallic"
] | null |
mp-1568 | [
"P",
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] | [
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... | 56 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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} | 60 | K3P11 | general_inorganic | false | null | 1.9674 | 0 | -0.374328 | false | null | null |
mp-16608 | [
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] | 40 | 2 | [
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],
[
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... | {
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"beta": 90,
"gamma": 90
} | 60 | Si3Os2 | general_inorganic | false | null | 0.8553 | 0 | -0.468159 | false | null | null |
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