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-28629 | [
"B",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 22 | 2 | [
[
0,
0.8056504726409912,
0.5
],
[
0.5,
0.6943495273590088,
0.5
],
[
0,
0.6143856644630432,
0
],
[
0.5,
0.8856143355369568,
0
],
[
0,
0,
0
],
[
0.5,
0.3056504428386688,
0.5
],
[
0,
0.19434955716133118,
0.5
]... | {
"a": 3.149299144744873,
"b": 22.668346405029297,
"c": 3.28700852394104,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ta5B6 | hard_negative | false | null | 0 | 0 | -0.827732 | true | [
"metallic"
] | null |
mp-2903347 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.25,
0.25,
0
],
[
0.75,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0
],
[
0.25,
0.75,
0
],
[
0,
0,
0.5
],
[
0.7744196653366089,
0,
0
],
[
0.5,
0.2518760561943054,
0.5
],
[
0.725580... | {
"a": 6.0089616775512695,
"b": 8.111207962036133,
"c": 3.0075693130493164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Fe3O4 | hard_negative | false | null | 0 | 0.103469 | -1.451709 | true | [
"oxide",
"metallic"
] | null |
mp-29630 | [
"Li",
"Ge"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
0.6577067971229553,
0.15833187103271484,
0.5
],
[
0.3422931730747223,
0.8416681289672852,
0.5
],
[
0.6577067971229553,
0.8416681289672852,
0.5
],
[
0.3422931730747223,
0.15833187103271484,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5... | {
"a": 9.113581657409668,
"b": 13.072272300720215,
"c": 4.4575581550598145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Li7Ge2 | hard_negative | true | 28 | 0 | 0.01127 | -0.318843 | true | [
"li",
"metallic"
] | null |
mp-30663 | [
"Ga",
"Pt"
] | [
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0,
0,
0
],
[
0.5,
0.786236047744751,
0.5
],
[
0.5,
0.2137639820575714,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.2862360179424286,
0.5
],
[
0,
0.713763952255249,
0.5
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0
... | {
"a": 7.509724140167236,
"b": 8.005522727966309,
"c": 3.9645578861236572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ga3Pt5 | hard_negative | false | null | 0 | 0.00249 | -0.554791 | true | [
"metallic"
] | null |
mp-30683 | [
"Ga",
"Zr"
] | [
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0.5,
0.14962118864059448,
0.5
],
[
0,
0.3503788113594055,
0.5
],
[
0,
0.6496211886405945,
0.5
],
[
0.5,
0.8503788113594055,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.32180526852607727,
0
],
[
0,... | {
"a": 3.984833240509033,
"b": 12.915909767150879,
"c": 4.127345085144043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | ZrGa2 | hard_negative | false | null | 0 | 0.008014 | -0.619017 | true | [
"metallic"
] | null |
mp-30767 | [
"Li",
"Sn"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50,
50,
50,
50
] | 36 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.655612051486969,
0,
0
],
[
0.3443879187107086,
0,
0
],
[
0.5,
0.673352837562561,
0.5
],
[
0.5,
0.32664719223976135,
0.5
],
[
0.8125070333480835,
0.15739215910434723,
0
],
... | {
"a": 9.745965003967285,
"b": 13.789704322814941,
"c": 4.700621128082275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Li7Sn2 | hard_negative | true | 28 | 0 | 0 | -0.373883 | true | [
"li",
"metallic"
] | null |
mp-31144 | [
"Rb",
"Au"
] | [
37,
37,
37,
37,
37,
37,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 20 | 2 | [
[
0.5,
0.8366080522537231,
0.5
],
[
0,
0.6633919477462769,
0.5
],
[
0.5,
0,
0
],
[
0,
0.33660805225372314,
0.5
],
[
0.5,
0.16339194774627686,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.6081463098526001,
0.803548157215118... | {
"a": 5.641833305358887,
"b": 13.488530158996582,
"c": 7.2675676345825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Rb3Au7 | hard_negative | false | null | 0 | 0 | -0.276466 | true | [
"metallic"
] | null |
mp-31217 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8
] | 18 | 2 | [
[
0.787909984588623,
0,
0.5
],
[
0.21209000051021576,
0,
0.5
],
[
0.811801016330719,
0,
0
],
[
0.1881989985704422,
0,
0
],
[
0.5,
0.2241619974374771,
0.2728370130062103
],
[
0.5,
0.2241619974374771,
0.7271630167961121
],
... | {
"a": 6.175568103790283,
"b": 6.319180011749268,
"c": 5.436575889587402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Cu8O | hard_negative | false | null | 0 | 0.117589 | -0.097246 | true | [
"oxide",
"metallic"
] | null |
mp-541131 | [
"Sn",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 28 | 2 | [
[
0,
0.9319779872894287,
0
],
[
0.5,
0.5680220127105713,
0
],
[
0,
0.7979142665863037,
0
],
[
0.5,
0.7020857334136963,
0
],
[
0.5,
0.4319779872894287,
0
],
[
0,
0.06802202761173248,
0
],
[
0.5,
0.2979142665863037... | {
"a": 4.592923641204834,
"b": 35.51813888549805,
"c": 4.687650680541992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ce2Sn5 | hard_negative | false | null | 0 | 0.016433 | -0.555617 | true | [
"metallic"
] | null |
mp-569250 | [
"V",
"Ir"
] | [
23,
23,
23,
23,
77,
77,
77,
77
] | 8 | 2 | [
[
0.2970448434352875,
0,
0
],
[
0.7029551863670349,
0,
0
],
[
0.7970448136329651,
0.5,
0
],
[
0.20295515656471252,
0.5,
0
],
[
0.5,
0.2834612727165222,
0.5
],
[
0.5,
0.7165387272834778,
0.5
],
[
0,
0.783461272716... | {
"a": 5.749830722808838,
"b": 6.7281036376953125,
"c": 2.8191885948181152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VIr | hard_negative | false | null | 0 | 0 | -0.608584 | true | [
"metallic"
] | null |
mp-571035 | [
"Cl",
"Os"
] | [
76,
76,
17,
17,
17,
17,
17,
17,
17,
17
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.2796676456928253,
0,
0
],
[
0.5,
0.3184538781642914,
0.5
],
[
0.5,
0.681546151638031,
0.5
],
[
0.7203323841094971,
0,
0
],
[
0.7796676158905029,
0.5,
0
],
[
0,
0.... | {
"a": 8.100350379943848,
"b": 8.617011070251465,
"c": 3.603685140609741,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | OsCl4 | hard_negative | false | null | 0 | 0 | -0.516485 | true | [
"halide",
"metallic"
] | null |
mp-639558 | [
"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,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 168 | 2 | [
[
0.1143634021282196,
0.07246759533882141,
0.6243979930877686
],
[
0.885636568069458,
0.07246759533882141,
0.37560200691223145
],
[
0.1143634021282196,
0.927532434463501,
0.37560200691223145
],
[
0.885636568069458,
0.927532434463501,
0.6243979930877686
]... | {
"a": 13.51589298248291,
"b": 21.172597885131836,
"c": 12.570466041564941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | SiO2 | general_inorganic | false | null | 5.6451 | 0.022288 | -3.250544 | false | [
"oxide",
"silicate"
] | null |
mp-656887 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.75,
0.25,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.75,
0.5
],
[
0,
0,
0
],
[
0.20626847445964813,
0,
0.5
],
[
0.29373154044151306,
0.5,
0.5
],
[
... | {
"a": 5.954011917114258,
"b": 8.173066139221191,
"c": 2.852437734603882,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ni3O4 | hard_negative | false | null | 0 | 0 | -1.04675 | true | [
"oxide",
"metallic"
] | null |
mp-669923 | [
"Ga",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
31,
31,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.7352200150489807,
0
],
[
0,
0.7647799849510193,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.23522000014781952,
0
],
[
0.5,
0.2647800147533417,
0
],
... | {
"a": 5.420657157897949,
"b": 10.806061744689941,
"c": 5.446444988250732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | UGa | hard_negative | false | null | 0 | 0.220731 | -0.037401 | true | [
"metallic"
] | null |
mp-698 | [
"O",
"U"
] | [
92,
92,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.5,
0.18096676468849182,
0
],
[
0.5,
0.8190332651138306,
0
],
[
0,
0,
0
],
[
0,
0.6809667348861694,
0
],
[
0,
0.3190332353115082,
0
],
[
0.5,
0.5,
0
],
[
0.18164581060409546,
0.14350423216819763,
0
],
... | {
"a": 7.0656046867370605,
"b": 11.465202331542969,
"c": 4.135893821716309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | U3O8 | hard_negative | false | null | 0 | 0.003106 | -3.706574 | true | [
"oxide",
"metallic"
] | null |
mp-753759 | [
"F",
"V"
] | [
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.23128509521484375,
0
],
[
0.7155361175537109,
0.5,
0.5
],
[
0.28446388244628906,
0.5,
0.5
],
[
0,
0.7687149047851562,
0
],
[
0.5,
0.7312850952148438,
0
],
[
0.2155... | {
"a": 5.663965225219727,
"b": 7.541788101196289,
"c": 3.023245096206665,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VF4 | general_inorganic | false | null | 2.7695 | 0.052752 | -2.98471 | false | [
"halide"
] | null |
mp-755875 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.7650007605552673,
0,
0
],
[
0.5,
0.24286599457263947,
0.5
],
[
0.23499... | {
"a": 5.840476036071777,
"b": 8.143159866333008,
"c": 3.014173746109009,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ti3O4 | hard_negative | false | null | 0 | 0.057755 | -3.13269 | true | [
"oxide",
"metallic"
] | null |
mp-971751 | [
"V",
"Rh"
] | [
23,
23,
23,
23,
45,
45,
45,
45
] | 8 | 2 | [
[
0.7962793707847595,
0.5,
0
],
[
0.20372061431407928,
0.5,
0
],
[
0.2962794005870819,
0,
0
],
[
0.7037206292152405,
0,
0
],
[
0,
0.2159460186958313,
0.5
],
[
0,
0.7840539813041687,
0.5
],
[
0.5,
0.71594601869583... | {
"a": 5.746758460998535,
"b": 6.699276447296143,
"c": 2.7922229766845703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | VRh | hard_negative | false | null | 0 | 0 | -0.431657 | true | [
"metallic"
] | null |
mp-9858 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 56 | 2 | [
[
0.75,
0.75,
0.7441710829734802
],
[
0.75,
0.25,
0.2558288872241974
],
[
0.75,
0.75,
0.2558288872241974
],
[
0.75,
0.25,
0.7441710829734802
],
[
0.5,
0,
0.32415771484375
],
[
0.5,
0,
0.67584228515625
],
[
0,
0,
... | {
"a": 11.866060256958008,
"b": 12.330244064331055,
"c": 12.211628913879395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ba3Ge4 | hard_negative | false | null | 0 | 0 | -0.569861 | true | [
"metallic"
] | null |
mp-1064456 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
8,
8,
8,
8
] | 8 | 2 | [
[
0.25,
0.25,
0
],
[
0.25,
0.75,
0.5
],
[
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} | 66 | CuO | hard_negative | false | null | 0 | 0.001081 | -0.941714 | true | [
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mp-1195257 | [
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... | 64 | 2 | [
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} | 66 | H3S | general_inorganic | false | null | 3.8443 | 0.094536 | -0.03353 | false | [
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mp-1196555 | [
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... | 184 | 2 | [
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[
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} | 66 | K6Tl17 | hard_negative | false | null | 0.0258 | 0.012277 | -0.075703 | false | null | null |
mp-1273363 | [
"O",
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} | 66 | CrO | hard_negative | false | null | 0 | 0.101631 | -1.870526 | true | [
"oxide",
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] | null |
mp-499 | [
"O",
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47,
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} | 66 | AgO | hard_negative | false | null | 0 | 0.002636 | -0.439936 | true | [
"oxide",
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] | null |
mp-540904 | [
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} | 66 | ThI3 | hard_negative | false | null | 0 | 0 | -1.491975 | true | [
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mp-570460 | [
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27,
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[
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"alpha": 90,
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} | 66 | LaCo5 | hard_negative | false | null | 0 | 0.030441 | 0.009662 | true | [
"metallic"
] | null |
mp-600068 | [
"O",
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8... | 60 | 2 | [
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} | 66 | SiO2 | general_inorganic | false | null | 5.6664 | 0.039131 | -3.233701 | false | [
"oxide",
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] | null |
mp-1066497 | [
"Fe",
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] | [
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26,
26,
26,
34,
34,
34,
34
] | 8 | 2 | [
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"alpha": 90,
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} | 67 | FeSe | hard_negative | false | null | 0 | 0.621839 | 0.113921 | true | [
"metallic"
] | null |
mp-1206371 | [
"H",
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41,
41,
41,
1,
1,
1,
1
] | 8 | 2 | [
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... | {
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"alpha": 90,
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} | 67 | NbH | hard_negative | false | null | 0 | 0 | -0.187488 | true | [
"metallic"
] | null |
mp-557870 | [
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] | 32 | 2 | [
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... | {
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} | 67 | LaF3 | general_inorganic | false | null | 4.9708 | 0.174738 | -4.33353 | false | [
"halide"
] | null |
mp-600018 | [
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8,... | 72 | 2 | [
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} | 67 | SiO2 | general_inorganic | false | null | 5.5607 | 0.017224 | -3.255607 | false | [
"oxide",
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] | null |
mp-1080042 | [
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"alpha": 90,
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} | 68 | IrC4 | hard_negative | false | null | 0 | 0.578649 | 0.578649 | true | [
"metallic"
] | null |
mp-1080586 | [
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77
] | 20 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 68 | Sn4Ir | hard_negative | false | null | 0 | 0.025409 | -0.161072 | true | [
"metallic"
] | null |
mp-1200062 | [
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... | 76 | 2 | [
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[
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} | 68 | Ga16Rh3 | hard_negative | false | null | 0 | 0.007414 | -0.292307 | true | [
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] | null |
mp-1393 | [
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] | 20 | 2 | [
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[
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"alpha": 90,
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} | 68 | Sn4Au | hard_negative | false | null | 0 | 0.07717 | 0.019753 | true | [
"metallic"
] | null |
mp-20662 | [
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] | 20 | 2 | [
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[
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0.6650703549385071... | {
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"alpha": 90,
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} | 68 | Sn4Pt | hard_negative | false | null | 0 | 0.044497 | -0.225784 | true | [
"metallic"
] | null |
mp-2128 | [
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] | 20 | 2 | [
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[
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"alpha": 90,
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} | 68 | Sn4Pd | hard_negative | false | null | 0 | 0.051765 | -0.14897 | true | [
"metallic"
] | null |
mp-559860 | [
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] | 48 | 2 | [
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[
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} | 68 | SiO2 | general_inorganic | false | null | 4.8159 | 0.166029 | -3.106802 | false | [
"oxide",
"silicate"
] | null |
mp-1009830 | [
"Be",
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4,
4,
4,
4,
4,
4,
4,
30,
30,
30,
30
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[
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} | 69 | Be2Zn | hard_negative | false | null | 0 | 0.283692 | 0.283692 | true | [
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] | null |
mp-1061772 | [
"Mg",
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41,
41,
41,
41,
41,
41,
41,
41
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} | 69 | MgNb2 | hard_negative | false | null | 0 | 0.157798 | 0.157798 | true | [
"metallic"
] | null |
mp-1215171 | [
"Zr",
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40,
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74,
74,
74,
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74
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} | 69 | ZrW2 | hard_negative | false | null | 0 | 0.265375 | 0.125774 | true | [
"metallic"
] | null |
mp-1215231 | [
"Zr",
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] | [
40,
40,
40,
40,
42,
42,
42,
42,
42,
42,
42,
42
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[
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} | 69 | ZrMo2 | hard_negative | false | null | 0 | 0.197318 | 0.058225 | true | [
"metallic"
] | null |
mp-1216276 | [
"V",
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44,
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44
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} | 69 | VRu4 | hard_negative | false | null | 0 | 0.356733 | 0.215791 | true | [
"metallic"
] | null |
mp-1216329 | [
"V",
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26,
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26
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} | 69 | VFe4 | hard_negative | false | null | 0 | 0.059009 | -0.043636 | true | [
"metallic"
] | null |
mp-1216444 | [
"V",
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23,
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23,
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23,
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76
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0.70055... | {
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} | 69 | V4Os | hard_negative | false | null | 0 | 0.178366 | -0.156737 | true | [
"metallic"
] | null |
mp-1216449 | [
"V",
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23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
44,
44,
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44
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[
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} | 69 | V4Ru | hard_negative | false | null | 0 | 0.119982 | -0.133372 | true | [
"metallic"
] | null |
mp-1216454 | [
"V",
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23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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77
] | 20 | 2 | [
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} | 69 | V4Ir | hard_negative | false | null | 0 | 0.240455 | -0.206309 | true | [
"metallic"
] | null |
mp-1216675 | [
"Ti",
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] | [
22,
22,
22,
22,
42,
42,
42,
42,
42,
42,
42,
42
] | 12 | 2 | [
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... | {
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} | 69 | TiMo2 | hard_negative | false | null | 0 | 0.061337 | -0.058206 | true | [
"metallic"
] | null |
mp-1217110 | [
"Ti",
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22,
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
44,
44,
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44
] | 20 | 2 | [
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[
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0.696... | {
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"gamma": 90
} | 69 | Ti4Ru | hard_negative | false | null | 0 | 0.17468 | -0.161216 | true | [
"metallic"
] | null |
mp-1217117 | [
"Ti",
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22,
22,
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
23,
23,
23,
23
] | 20 | 2 | [
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[
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"gamma": 90
} | 69 | Ti4V | hard_negative | false | null | 0 | 0.093241 | 0.093241 | true | [
"metallic"
] | null |
mp-1217156 | [
"Ti",
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22,
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
24,
24,
24,
24
] | 20 | 2 | [
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[
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0.69... | {
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} | 69 | Ti4Cr | hard_negative | false | null | 0 | 0.123426 | 0.123426 | true | [
"metallic"
] | null |
mp-1217161 | [
"Ti",
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
26,
26,
26,
26
] | 20 | 2 | [
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[
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0.69... | {
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"gamma": 90
} | 69 | Ti4Fe | hard_negative | false | null | 0 | 0.164718 | -0.003614 | true | [
"metallic"
] | null |
mp-1219219 | [
"Si",
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] | [
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14,
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43,
43,
43,
43,
43,
43,
43,
43,
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] | 20 | 2 | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | SiTc4 | hard_negative | false | null | 0 | 0.348407 | 0.14024 | true | [
"metallic"
] | null |
mp-1219490 | [
"W",
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] | [
75,
75,
75,
75,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 2 | [
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"alpha": 90,
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} | 69 | ReW2 | hard_negative | false | null | 0 | 0.064679 | 0.064679 | true | [
"metallic"
] | null |
mp-1219494 | [
"W",
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] | [
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74,
74,
74,
74,
74,
74,
74,
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74
] | 20 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 69 | ReW4 | hard_negative | false | null | 0 | 0.047403 | 0.047403 | true | [
"metallic"
] | null |
mp-1219810 | [
"Zr",
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] | [
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94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
40,
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40
] | 20 | 2 | [
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[
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0.70046... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Pu4Zr | hard_negative | false | null | 0 | 0.544324 | 0.544324 | true | [
"metallic"
] | null |
mp-1220401 | [
"Nb",
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] | [
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41,
41,
41,
41,
41,
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41,
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46
] | 20 | 2 | [
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[
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0.69... | {
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"alpha": 90,
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} | 69 | Nb4Pd | hard_negative | false | null | 0 | 0.021968 | -0.115621 | true | [
"metallic"
] | null |
mp-1220441 | [
"Nb",
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41,
41,
41,
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41,
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45
] | 20 | 2 | [
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[
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"alpha": 90,
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} | 69 | Nb4Rh | hard_negative | false | null | 0 | 0.080117 | -0.123669 | true | [
"metallic"
] | null |
mp-1220481 | [
"Al",
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] | 20 | 2 | [
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0.40414199233055115
],
[
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0,
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[
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0,
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],
[
0.5,
0,
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[
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0.5,
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],
[
0.5,
0.5,
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[
0,
0.5,
0.699... | {
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"c": 23.10215950012207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Nb4Al | hard_negative | false | null | 0 | 0.104454 | -0.103029 | true | [
"metallic"
] | null |
mp-1220634 | [
"Nb",
"Tc"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
43,
43,
43,
43
] | 12 | 2 | [
[
0.5,
0,
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],
[
0,
0,
0.660461962223053
],
[
0.5,
0.5,
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],
[
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0.5,
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[
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[
0.5,
0,
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[
0,
0.5,
0.83953803... | {
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"b": 4.654697895050049,
"c": 13.510176658630371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Nb2Tc | hard_negative | false | null | 0 | 0 | -0.139311 | true | [
"metallic"
] | null |
mp-1220677 | [
"Nb",
"Ru"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
44,
44,
44,
44
] | 12 | 2 | [
[
0,
0,
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[
0.5,
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[
0,
0.5,
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[
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[
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[
0,
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[
0.5,
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0.3395... | {
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"c": 13.244376182556152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Nb2Ru | hard_negative | false | null | 0 | 0.125384 | -0.091687 | true | [
"metallic"
] | null |
mp-1220678 | [
"Nb",
"Pd"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
46,
46,
46,
46
] | 12 | 2 | [
[
0.5,
0,
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[
0,
0,
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],
[
0.5,
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],
[
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0.5,
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[
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],
[
0.5,
0,
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],
[
0,
0.5,
0.8376... | {
"a": 3.6362812519073486,
"b": 4.290772914886475,
"c": 13.075846672058105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Nb2Pd | hard_negative | false | null | 0 | 0 | -0.229315 | true | [
"metallic"
] | null |
mp-1221461 | [
"Mo",
"Ru"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
44,
44,
44,
44
] | 20 | 2 | [
[
0,
0,
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[
0.5,
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],
[
0,
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[
0.5,
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[
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],
[
0.5,
0.5,
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[
0,
0.5,
0.699... | {
"a": 3.16619610786438,
"b": 4.466547966003418,
"c": 21.987430572509766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Mo4Ru | hard_negative | false | null | 0 | 0.1349 | 0.121083 | true | [
"metallic"
] | null |
mp-1221484 | [
"Mo",
"Rh"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
45,
45,
45,
45
] | 12 | 2 | [
[
0,
0,
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],
[
0.5,
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[
0,
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[
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],
[
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],
[
0,
0,
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],
[
0.5,
0.5,
0.34... | {
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"b": 3.9475040435791016,
"c": 12.417606353759766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Mo2Rh | hard_negative | false | null | 0 | 0.069976 | -0.059315 | true | [
"metallic"
] | null |
mp-1221635 | [
"Mn",
"Fe"
] | [
25,
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 20 | 2 | [
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0
],
[
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[
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0.5
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[
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],
[
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[
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[
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],
[
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],... | {
"a": 2.8129100799560547,
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"c": 20.0767879486084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | MnFe4 | hard_negative | false | null | 0 | 0.035551 | 0.035551 | true | [
"metallic"
] | null |
mp-1223979 | [
"In",
"Bi"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
83,
83,
83,
83
] | 12 | 2 | [
[
0,
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],
[
0.5,
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],
[
0,
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[
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[
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],
[
0,
0,
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],
[
0.5,
0.5,
0.32... | {
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"b": 5.236932277679443,
"c": 14.779427528381348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | In2Bi | hard_negative | false | null | 0 | 0.104114 | 0.05639 | true | [
"metallic"
] | null |
mp-1224230 | [
"Hf",
"W"
] | [
72,
72,
72,
72,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 2 | [
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0
],
[
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0.5
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[
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0.5
],
[
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0
],
[
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[
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[
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],
[
0,
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]... | {
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"b": 4.7470622062683105,
"c": 13.801923751831055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | HfW2 | hard_negative | false | null | 0 | 0.269069 | 0.100287 | true | [
"metallic"
] | null |
mp-1224345 | [
"Mo",
"Hf"
] | [
72,
72,
72,
72,
42,
42,
42,
42,
42,
42,
42,
42
] | 12 | 2 | [
[
0,
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0
],
[
0,
0.5,
0.5
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[
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0.5
],
[
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0
],
[
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[
0.5,
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],
[
0,
0.5,
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],
[
0.5,
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]... | {
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"b": 4.810944080352783,
"c": 13.564441680908203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | HfMo2 | hard_negative | false | null | 0 | 0.207122 | 0.03377 | true | [
"metallic"
] | null |
mp-1224449 | [
"Mo",
"Hf"
] | [
72,
72,
72,
72,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 20 | 2 | [
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0
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[
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[
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[
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0
],
[
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[
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[
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],
[
0,
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],
[
... | {
"a": 3.2257399559020996,
"b": 4.64988899230957,
"c": 22.43316650390625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | HfMo4 | hard_negative | false | null | 0 | 0.138361 | 0.03435 | true | [
"metallic"
] | null |
mp-1224880 | [
"Fe",
"Ga"
] | [
31,
31,
31,
31,
26,
26,
26,
26,
26,
26,
26,
26
] | 12 | 2 | [
[
0,
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0
],
[
0,
0.5,
0.5
],
[
0.5,
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0.5
],
[
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0
],
[
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[
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],
[
0,
0.5,
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],
[
0.5,
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]... | {
"a": 3.015821933746338,
"b": 4.23472785949707,
"c": 11.898752212524414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | GaFe2 | hard_negative | false | null | 0 | 0.145606 | -0.006867 | true | [
"metallic"
] | null |
mp-1224889 | [
"Fe",
"Ga"
] | [
31,
31,
31,
31,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 20 | 2 | [
[
0,
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0
],
[
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0.5
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[
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0.5
],
[
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0
],
[
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],
[
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],
[
0,
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],
[
0.5,
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],
... | {
"a": 2.959846019744873,
"b": 4.135091781616211,
"c": 19.8944091796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | GaFe4 | hard_negative | false | null | 0 | 0.106706 | -0.001548 | true | [
"metallic"
] | null |
mp-1224941 | [
"Fe",
"Mo"
] | [
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
42
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
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0.5
],
[
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],
[
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],
[
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],
[
0,
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],
[
0.5,
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... | {
"a": 3.161223888397217,
"b": 4.288238048553467,
"c": 12.88372802734375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | FeMo2 | hard_negative | false | null | 0 | 0.066174 | 0.06372 | true | [
"metallic"
] | null |
mp-1225135 | [
"Si",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14
] | 20 | 2 | [
[
0,
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],
[
0.5,
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],
[
0,
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],
[
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[
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],
[
0.5,
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],
[
0,
0.5,
0.6979709... | {
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"b": 4.055220127105713,
"c": 18.932682037353516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Fe4Si | hard_negative | false | null | 0 | 0.182708 | -0.060547 | true | [
"metallic"
] | null |
mp-1225520 | [
"Mg",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0,
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],
[
0.5,
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],
[
0,
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],
[
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],
[
0.5,
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],
[
0,
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],
[
0.5,
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0.33... | {
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"b": 5.390361785888672,
"c": 16.22018814086914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Er2Mg | hard_negative | false | null | 0 | 0.094377 | 0.059808 | true | [
"metallic"
] | null |
mp-1226230 | [
"Cr",
"Fe"
] | [
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 20 | 2 | [
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],
[
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],
[
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],
[
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0
],
[
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],
[
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],
[
0,
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],
[
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],
... | {
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"c": 20.11126708984375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | CrFe4 | hard_negative | false | null | 0 | 0.029958 | 0.029958 | true | [
"metallic"
] | null |
mp-1226243 | [
"Cr",
"Ni"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
28,
28,
28,
28
] | 20 | 2 | [
[
0,
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],
[
0.5,
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],
[
0,
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],
[
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],
[
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],
[
0.5,
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],
[
0,
0.5,
0.69... | {
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"b": 3.919059991836548,
"c": 20.096765518188477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Cr4Ni | hard_negative | false | null | 0 | 0.095978 | 0.095978 | true | [
"metallic"
] | null |
mp-1226757 | [
"Cd",
"Hg"
] | [
48,
48,
48,
48,
80,
80,
80,
80,
80,
80,
80,
80
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0
],
[
0,
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],
[
0.5,
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],
[
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],
[
0.5,
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... | {
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"b": 5.647065162658691,
"c": 17.19908332824707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | CdHg2 | hard_negative | false | null | 0 | 0.047214 | 0.047214 | true | [
"metallic"
] | null |
mp-1227342 | [
"Be",
"Co"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
27,
27,
27,
27
] | 12 | 2 | [
[
0,
0,
0.33605799078941345
],
[
0.5,
0,
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],
[
0,
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],
[
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],
[
0.5,
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],
[
0,
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],
[
0.5,
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0.33... | {
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"b": 3.8389840126037598,
"c": 10.665085792541504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Be2Co | hard_negative | false | null | 0 | 0.282027 | -0.005874 | true | [
"metallic"
] | null |
mp-1228006 | [
"Al",
"V"
] | [
13,
13,
13,
13,
23,
23,
23,
23,
23,
23,
23,
23
] | 12 | 2 | [
[
0,
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0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0
],
[
0,
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],
[
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],
[
0,
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],
[
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]... | {
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"c": 12.642919540405273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | AlV2 | hard_negative | false | null | 0 | 0.025035 | -0.183111 | true | [
"metallic"
] | null |
mp-1228923 | [
"Al",
"Cr"
] | [
13,
13,
13,
13,
24,
24,
24,
24,
24,
24,
24,
24
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0.5,
0
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[
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0,
0.3261350095272064
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[
0.5,
0,
0.17386500537395477
],
[
0,
0.5,
0.826134979724884
],
[
0.5,
0.5,
0.673865020275116
],... | {
"a": 2.90067195892334,
"b": 4.285007476806641,
"c": 12.207672119140625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | AlCr2 | hard_negative | false | null | 0 | 0.1423 | 0.072686 | true | [
"metallic"
] | null |
mp-1228952 | [
"Al",
"Fe"
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 20 | 2 | [
[
0,
0,
0
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[
0,
0.5,
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[
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0,
0.5
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[
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0
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[
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[
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[
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[
0,
0,
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],
[
... | {
"a": 2.9838199615478516,
"b": 4.081307411193848,
"c": 19.63381004333496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | AlFe4 | hard_negative | false | null | 0 | 0.096307 | -0.062807 | true | [
"metallic"
] | null |
mp-1237627 | [
"Mo",
"Te"
] | [
52,
52,
52,
52,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 28 | 2 | [
[
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0
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[
0,
0.5,
0.5
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[
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0,
0.5
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[
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0
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[
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[
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0.38615700602531433
],
[
0.25,
0.75,
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"b": 5.838811874389648,
"c": 23.17755889892578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | TeMo6 | hard_negative | false | null | 0 | 1.870427 | 1.794806 | true | [
"metallic"
] | null |
mp-14652 | [
"P",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
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0.75
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[
0.75,
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0.75
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[
0.5,
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0
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[
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0
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[
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[
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0.75,
0.25
],
[
0.5,
0.2860186696052551,
0.5
],
[
0.5,
0.... | {
"a": 9.470419883728027,
"b": 10.11672592163086,
"c": 15.134106636047363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Cs2P3 | general_inorganic | false | null | 0.8471 | 0 | -0.585893 | false | null | null |
mp-15556 | [
"As",
"Rb"
] | [
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37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
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37,
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33,
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33,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 2 | [
[
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0.25,
0.75
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[
0.25,
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0.75
],
[
0.5,
0.23654775321483612,
0
],
[
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0
],
[
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0.25
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[
0.25,
0.25,
0.25
],
[
0.5,
0.7365477681159973,
0.5
],
[
0.5,
0.... | {
"a": 9.171168327331543,
"b": 10.190396308898926,
"c": 15.288625717163086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Rb2As3 | general_inorganic | false | null | 0.3968 | 0 | -0.406972 | false | null | null |
mp-15557 | [
"As",
"Cs"
] | [
55,
55,
55,
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55,
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55,
55,
55,
55,
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33,
33,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 2 | [
[
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0.25,
0.25
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[
0.75,
0.75,
0.25
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[
0.5,
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0
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[
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[
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],
[
0.5,
0.7278540134429932,
0.5
],
[
0,
0.27... | {
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"b": 10.58057975769043,
"c": 15.774629592895508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Cs2As3 | general_inorganic | false | null | 0.4475 | 0 | -0.43272 | false | null | null |
mp-2079 | [
"P",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
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37,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
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[
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0.75
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[
0.5,
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[
0.5,
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0.5
],
[
0.5,
0.... | {
"a": 8.999733924865723,
"b": 9.7083101272583,
"c": 14.69787311553955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Rb2P3 | general_inorganic | false | null | 0.7644 | 0 | -0.431277 | false | null | null |
mp-569678 | [
"Rh",
"Pb"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
... | 72 | 2 | [
[
0.5,
0,
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[
0,
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[
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[
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[
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],
[
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0.75,
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],
[
0.75,
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... | {
"a": 5.782695770263672,
"b": 9.89857292175293,
"c": 26.760282516479492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Rh4Pb5 | hard_negative | false | null | 0 | 0.007658 | -0.122794 | true | [
"metallic"
] | null |
mp-600604 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0,
0.5
],
[
0,
0.5,
0
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[
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0
],
[
0,
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0
],
[
0.5,
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0.5
],
[
0,
0.3940120041370392,
0.5
... | {
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"b": 11.034040451049805,
"c": 11.063542366027832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | CuO2 | hard_negative | false | null | 0 | 0.294594 | -0.415304 | true | [
"oxide",
"metallic"
] | null |
mp-8262 | [
"P",
"K"
] | [
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19,
19,
19,
19,
19,
19,
19,
19,
19,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
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[
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[
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0
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[
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[
0.5,
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0.5
],
[
0.5,
0.... | {
"a": 8.599641799926758,
"b": 9.35421371459961,
"c": 14.260207176208496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | K2P3 | general_inorganic | false | null | 0.7095 | 0.000032 | -0.54995 | false | null | null |
mp-1015076 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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0.5171200037002563,
0.49119898676872253
],
[
0.011447000317275524,
0.48287999629974365,
0.9911990165710449
],
[
0.305664986371994,
0.8724279999732971,
0.8693000078201294
],
[
0.305664986371994,
0.12757200002670288,
0.369300007820129... | {
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"c": 8.418628692626953,
"alpha": 90,
"beta": 115.80926513671875,
"gamma": 90
} | 7 | CrN2 | hard_negative | false | null | 0.0053 | 0.610109 | 0.110651 | false | null | null |
mp-1019080 | [
"N",
"Re"
] | [
75,
75,
7,
7,
7,
7
] | 6 | 2 | [
[
0.8875749707221985,
0.24824999272823334,
0.01616699993610382
],
[
0.8875749707221985,
0.7517499923706055,
0.5161669850349426
],
[
0.07112500071525574,
0.0401649996638298,
0.7913339734077454
],
[
0.07112500071525574,
0.9598349928855896,
0.2913340032100677... | {
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"c": 5.59856653213501,
"alpha": 90,
"beta": 120.11209869384766,
"gamma": 90
} | 7 | ReN2 | hard_negative | false | null | 0 | 0.074401 | 0.034858 | true | [
"metallic"
] | null |
mp-1120827 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7
] | 16 | 2 | [
[
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0.8623679876327515
],
[
0.6897670030593872,
0.9422490000724792,
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],
[
0.7812089920043945,
0.5575960278511047,
0.8942819833755493
],
[
0.7812089920043945,
0.44240400195121765,
0.3942820131778717
... | {
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"c": 9.865457534790039,
"alpha": 90,
"beta": 117.96379089355469,
"gamma": 90
} | 7 | Nb3N | hard_negative | false | null | 0 | 0.39285 | -0.344328 | true | [
"metallic"
] | null |
mp-1181570 | [
"O",
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] | [
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
] | 28 | 2 | [
[
0.8676339983940125,
0.27192801237106323,
0.2628229856491089
],
[
0.6301440000534058,
0.26018399000167847,
0.7391229867935181
],
[
0.13014400005340576,
0.7398160099983215,
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],
[
0.36763399839401245,
0.7280719876289368,
0.2628229856491089... | {
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"b": 2.933176040649414,
"c": 9.993335723876953,
"alpha": 90,
"beta": 90.03367614746094,
"gamma": 90
} | 7 | Fe3O4 | general_inorganic | false | null | 0.3251 | 0.129985 | -1.512657 | false | [
"oxide"
] | null |
mp-1197287 | [
"S",
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] | [
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36 | 2 | [
[
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0.012175999581813812,
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],
[
0.49778100848197937,
0.987824022769928,
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],
[
0.7559220194816589,
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],
[
0.25592198967933655,
0.7371169924736023,
0.755869984626... | {
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"c": 6.965451240539551,
"alpha": 90,
"beta": 118.8211898803711,
"gamma": 90
} | 7 | GeS2 | general_inorganic | false | null | 2.2279 | 0.007572 | -0.655791 | false | [
"sulfide"
] | null |
mp-1198417 | [
"O",
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] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 38 | 2 | [
[
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0.8877390027046204,
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],
[
0.43586400151252747,
0.11226099729537964,
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],
[
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0.08024200052022934,
0.3067539930343628
],
[
0.11969099938869476,
0.9197580218315125,
0.8067539930343... | {
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"b": 7.941670894622803,
"c": 9.317601203918457,
"alpha": 90,
"beta": 93.21771240234375,
"gamma": 90
} | 7 | Cr4O15 | general_inorganic | false | null | 0.7086 | 0.474449 | -0.837026 | false | [
"oxide"
] | null |
mp-1201958 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
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42,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 124 | 2 | [
[
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],
[
0.06594499945640564,
0.7123900055885315,
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],
[
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],
[
0.9324560165405273,
0.7100920081138611,
0.08098699897527695
... | {
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"b": 8.187885284423828,
"c": 17.264850616455078,
"alpha": 90,
"beta": 106.3052978515625,
"gamma": 90
} | 7 | Mo8O23 | general_inorganic | false | null | 0.5988 | 0.005108 | -1.930112 | false | [
"oxide"
] | null |
mp-1974598 | [
"Se",
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] | [
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92,
92,
92,
92,
92,
92,
92,
92,
92,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 2 | [
[
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],
[
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],
[
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],
[
0.6900327801704407,
0.7525807619094849,
0.8418844938278198... | {
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"c": 15.211676597595215,
"alpha": 90,
"beta": 134.9093017578125,
"gamma": 90
} | 7 | USe2 | hard_negative | false | null | 0 | 0.000161 | -1.451546 | true | [
"metallic"
] | null |
mp-2704783 | [
"O",
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] | [
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42,
42,
42,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
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],
[
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],
[
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],
[
0.28722214698791504,
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... | {
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"beta": 101.78019714355469,
"gamma": 90
} | 7 | MoO3 | general_inorganic | false | null | 0.9699 | 0.492675 | -1.431967 | false | [
"oxide"
] | null |
mp-31243 | [
"As",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 18 | 2 | [
[
0.8259198665618896,
0.22699806094169617,
0.17960095405578613
],
[
0.8259198665618896,
0.7730019688606262,
0.6796009540557861
],
[
0.5548670291900635,
0.08436793833971024,
0.5481889843940735
],
[
0.5548670291900635,
0.9156320691108704,
0.04818899929523468... | {
"a": 6.653101444244385,
"b": 12.748458862304688,
"c": 8.172833442687988,
"alpha": 90,
"beta": 127.86573028564453,
"gamma": 90
} | 7 | BaAs2 | general_inorganic | false | null | 0.4145 | 0 | -0.779217 | false | null | null |
mp-38511 | [
"S",
"Ag"
] | [
47,
47,
47,
47,
16,
16
] | 6 | 2 | [
[
0.3111650347709656,
0.41109248995780945,
0.5613242387771606
],
[
0.6003077626228333,
0.9320163726806641,
0.7025637030601501
],
[
0.3111650347709656,
0.5889074802398682,
0.061324238777160645
],
[
0.6003077626228333,
0.06798361986875534,
0.2025637328624725... | {
"a": 4.350308418273926,
"b": 6.266643524169922,
"c": 6.121726989746094,
"alpha": 90,
"beta": 133.20591735839844,
"gamma": 90
} | 7 | Ag2S | general_inorganic | false | null | 0.1202 | 0.034228 | -0.084146 | false | [
"sulfide"
] | null |
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