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-11387 | [
"Ga",
"Hf"
] | [
72,
72,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] | {
"a": 3.8571085929870605,
"b": 3.8571085929870605,
"c": 9.002613067626953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfGa3 | hard_negative | false | null | 0 | 0 | -0.415499 | true | [
"metallic"
] | null |
mp-11416 | [
"Ga",
"Ta"
] | [
73,
73,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] | {
"a": 3.7903363704681396,
"b": 3.7903363704681396,
"c": 8.663762092590332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TaGa3 | hard_negative | false | null | 0 | 0 | -0.2008 | true | [
"metallic"
] | null |
mp-11454 | [
"Pd",
"Hf"
] | [
72,
72,
72,
72,
46,
46
] | 6 | 2 | [
[
0,
0,
0.6583309173583984
],
[
0.5,
0.5,
0.8416690826416016
],
[
0.5,
0.5,
0.15833091735839844
],
[
0,
0,
0.34166908264160156
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.265958309173584,
"b": 3.265958309173584,
"c": 10.771833419799805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf2Pd | hard_negative | false | null | 0 | 0 | -0.531847 | true | [
"metallic"
] | null |
mp-11464 | [
"Mg",
"Hg"
] | [
12,
12,
80,
80,
80,
80
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6667464375495911
],
[
0.5,
0.5,
0.8332535624504089
],
[
0.5,
0.5,
0.16674643754959106
],
[
0,
0,
0.33325356245040894
]
] | {
"a": 3.8577017784118652,
"b": 3.8577017784118652,
"c": 8.794439315795898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgHg2 | hard_negative | false | null | 0 | 0.022828 | -0.108658 | true | [
"metallic"
] | null |
mp-1147532 | [
"Cu",
"Br"
] | [
29,
29,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.827266216278076,
"b": 4.827266216278076,
"c": 15.673377990722656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CuBr2 | hard_negative | false | null | 0 | 0.212431 | -0.459811 | true | [
"halide",
"metallic"
] | null |
mp-1147670 | [
"F",
"Cu"
] | [
29,
29,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.7327980995178223,
"b": 3.7327980995178223,
"c": 11.93386173248291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CuF2 | hard_negative | false | null | 0 | 0.104771 | -1.710259 | true | [
"halide",
"metallic"
] | null |
mp-1147756 | [
"Cl",
"Cu"
] | [
29,
29,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.50971794128418,
"b": 4.50971794128418,
"c": 13.719805717468262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CuCl2 | hard_negative | false | null | 0 | 0.20842 | -0.461606 | true | [
"halide",
"metallic"
] | null |
mp-11493 | [
"Lu",
"Pb"
] | [
71,
71,
82,
82,
82,
82
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8389390110969543
],
[
0,
0,
0.6610609889030457
],
[
0,
0,
0.33893901109695435
],
[
0.5,
0.5,
0.16106098890304565
]
] | {
"a": 3.894904136657715,
"b": 3.894904136657715,
"c": 11.072702407836914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LuPb2 | hard_negative | false | null | 0 | 0.123778 | -0.142462 | true | [
"metallic"
] | null |
mp-11513 | [
"Ni",
"Nb"
] | [
41,
41,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
]
] | {
"a": 3.6167850494384766,
"b": 3.6167850494384766,
"c": 7.441184997558594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NbNi3 | hard_negative | false | null | 0 | 0.009016 | -0.283602 | true | [
"metallic"
] | null |
mp-11567 | [
"Sc",
"Zn"
] | [
21,
21,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.8514043688774109,
0.5
],
[
0.3514043390750885,
0,
0
],
[
... | {
"a": 8.691605567932129,
"b": 8.691605567932129,
"c": 5.0710248947143555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScZn12 | hard_negative | false | null | 0 | 0 | -0.136576 | true | [
"metallic"
] | null |
mp-1157 | [
"Ni",
"Ta"
] | [
73,
73,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.83349609375
],
[
0,
0,
0.66650390625
],
[
0,
0,
0.3334960639476776
],
[
0.5,
0.5,
0.1665039360523224
]
] | {
"a": 3.1471691131591797,
"b": 3.1471691131591797,
"c": 7.825533390045166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TaNi2 | hard_negative | false | null | 0 | 0.003738 | -0.30563 | true | [
"metallic"
] | null |
mp-1178842 | [
"O",
"U"
] | [
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.8127769827842712
],
[
0.5,
0.5,
0.6872230172157288
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.31277701258659363
],
[
0,
0,
0.18722300231456757
]... | {
"a": 4.244640827178955,
"b": 4.244640827178955,
"c": 9.819804191589355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | UO4 | hard_negative | false | null | 0 | 0.351976 | -2.537768 | true | [
"oxide",
"metallic"
] | null |
mp-1179454 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.6768885850906372,
0.6768885850906372,
0.5
],
[
0.8231114149093628,
0.1768885850906372,
0
],
[
0.6768885850906372,
0.3231114149093628,
0.5
],
[
0.8231114149093628,
0.8231114149093628,
0
],
[
0.1768885850906372,
0.1768885850906372,
0
],... | {
"a": 8.94408130645752,
"b": 8.94408130645752,
"c": 5.223540782928467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiO2 | general_inorganic | false | null | 5.5301 | 0.018839 | -3.253992 | false | [
"oxide",
"silicate"
] | null |
mp-1181275 | [
"Sn",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 84 | 2 | [
[
0.5,
0.5,
0.1605439931154251
],
[
0,
0,
0.3394559919834137
],
[
0.6784654855728149,
0.6784654855728149,
0.5
],
[
0.8215345144271851,
0.8215345144271851,
0
],
[
0.8215345144271851,
0.17846550047397614,
0
],
[
0.17846550047397614,
... | {
"a": 12.208592414855957,
"b": 12.208592414855957,
"c": 18.382709503173828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La11Sn10 | hard_negative | false | null | 0 | 0.010812 | -0.920191 | true | [
"metallic"
] | null |
mp-1181437 | [
"O",
"Fe"
] | [
26,
26,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.362790107727051,
"b": 7.362790107727051,
"c": 3.6242520809173584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | FeO | general_inorganic | false | null | 1.8861 | 1.052863 | -0.428656 | false | [
"oxide"
] | null |
mp-1182537 | [
"B",
"C"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6
] | 20 | 2 | [
[
0.5,
0.05310500040650368,
0.5
],
[
0.5,
0.9468950033187866,
0.5
],
[
0.4468950033187866,
0,
0
],
[
0.5531049966812134,
0,
0
],
[
0.5,
0,
0.15828800201416016
],
[
0.5,
0,
0.8417119979858398
],
[
0.5,
0,
0.34... | {
"a": 15.21008586883545,
"b": 15.21008586883545,
"c": 8.741109848022461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | B9C | hard_negative | false | null | 0.0576 | 2.602331 | 2.531158 | false | null | null |
mp-1183047 | [
"Zr",
"U"
] | [
40,
40,
92,
92,
92,
92,
92,
92
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.214762210845947,
"b": 4.214762210845947,
"c": 9.739933967590332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrU3 | hard_negative | false | null | 0 | 0.376326 | 0.376326 | true | [
"metallic"
] | null |
mp-1183050 | [
"Ba",
"Yb"
] | [
56,
56,
70,
70,
70,
70,
70,
70
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.320192813873291,
"b": 5.320192813873291,
"c": 9.907886505126953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaYb3 | hard_negative | false | null | 0 | 0.341748 | 0.341748 | true | [
"metallic"
] | null |
mp-1183080 | [
"Ag",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
47,
47
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.203988075256348,
"b": 5.203988075256348,
"c": 11.122127532958984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Ag | hard_negative | false | null | 0 | 0.21334 | 0.077762 | true | [
"metallic"
] | null |
mp-1183081 | [
"Dy",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
66,
66
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.508701801300049,
"b": 5.508701801300049,
"c": 10.962249755859375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Dy | hard_negative | false | null | 0 | 0.066876 | 0.066876 | true | [
"metallic"
] | null |
mp-1183082 | [
"Zr",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
40,
40
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.3282599449157715,
"b": 5.3282599449157715,
"c": 10.695958137512207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Zr | hard_negative | false | null | 0 | 0.274383 | 0.274383 | true | [
"metallic"
] | null |
mp-1183083 | [
"Y",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
39,
39
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.578872203826904,
"b": 5.578872203826904,
"c": 10.90713119506836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Y | hard_negative | false | null | 0 | 0.058626 | 0.058626 | true | [
"metallic"
] | null |
mp-1183084 | [
"Tm",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
69,
69
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.487338066101074,
"b": 5.487338066101074,
"c": 10.872757911682129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Tm | hard_negative | false | null | 0 | 0.072308 | 0.072308 | true | [
"metallic"
] | null |
mp-1183087 | [
"Lu",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
71,
71
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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0,
0.25
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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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0
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[
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] | {
"a": 5.467696189880371,
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"c": 10.954906463623047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Lu | hard_negative | false | null | 0 | 0.074353 | 0.074353 | true | [
"metallic"
] | null |
mp-1183088 | [
"Yb",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
70,
70
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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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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0
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[
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] | {
"a": 5.505049228668213,
"b": 5.505049228668213,
"c": 10.8861665725708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Yb | hard_negative | false | null | 0 | 0.067073 | 0.067073 | true | [
"metallic"
] | null |
mp-1183090 | [
"Cd",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
48,
48
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
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0.25
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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
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[
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] | {
"a": 5.245816230773926,
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"c": 11.246625900268555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Cd | hard_negative | false | null | 0 | 0.06833 | -0.078303 | true | [
"metallic"
] | null |
mp-1183091 | [
"Er",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
68,
68
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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0.25
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[
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0
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[
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[
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[
0,
0,
0
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[
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] | {
"a": 5.522106170654297,
"b": 5.522106170654297,
"c": 10.929309844970703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Er | hard_negative | false | null | 0 | 0.070693 | 0.070693 | true | [
"metallic"
] | null |
mp-1183092 | [
"Zn",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
30,
30
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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0
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[
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[
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[
0,
0,
0
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[
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] | {
"a": 5.150976181030273,
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"c": 11.140303611755371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Zn | hard_negative | false | null | 0 | 0.168347 | 0.068955 | true | [
"metallic"
] | null |
mp-1183094 | [
"V",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
23,
23
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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,
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0
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[
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] | {
"a": 5.185272216796875,
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"c": 10.880898475646973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3V | hard_negative | false | null | 0 | 0.494254 | 0.494254 | true | [
"metallic"
] | null |
mp-1183095 | [
"La",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
57,
57
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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[
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[
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[
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] | {
"a": 5.641958713531494,
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"c": 11.068248748779297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3La | hard_negative | false | null | 0 | 0.032081 | 0.032081 | true | [
"metallic"
] | null |
mp-1183096 | [
"I",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
53,
53
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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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
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[
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] | {
"a": 5.449754238128662,
"b": 5.449754238128662,
"c": 11.352166175842285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3I | hard_negative | false | null | 0 | 0.366535 | -0.233799 | true | [
"halide",
"metallic"
] | null |
mp-1183097 | [
"Mo",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
42,
42
] | 8 | 2 | [
[
0,
0.5,
0.25
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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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[
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0
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[
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] | {
"a": 5.047666072845459,
"b": 5.047666072845459,
"c": 10.799688339233398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Mo | hard_negative | false | null | 0 | 0.69167 | 0.69167 | true | [
"metallic"
] | null |
mp-1183104 | [
"Nb",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
41,
41
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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0.25
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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
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[
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] | {
"a": 5.176449775695801,
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"c": 10.637771606445312,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Nb | hard_negative | false | null | 0 | 0.556804 | 0.556804 | true | [
"metallic"
] | null |
mp-1183108 | [
"Ti",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
22,
22
] | 8 | 2 | [
[
0,
0.5,
0.25
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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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[
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0
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[
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] | {
"a": 5.252920150756836,
"b": 5.252920150756836,
"c": 10.628157615661621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Ti | hard_negative | false | null | 0 | 0.399669 | 0.399669 | true | [
"metallic"
] | null |
mp-1183175 | [
"Al",
"Pt"
] | [
13,
13,
13,
13,
13,
13,
78,
78
] | 8 | 2 | [
[
0,
0.5,
0.25
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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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[
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[
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0
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[
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] | {
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"c": 7.915760040283203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al3Pt | hard_negative | false | null | 0 | 0.245115 | -0.504875 | true | [
"metallic"
] | null |
mp-1183189 | [
"Al",
"Au"
] | [
13,
13,
13,
13,
13,
13,
79,
79
] | 8 | 2 | [
[
0,
0.5,
0.25
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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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[
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[
0,
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0
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[
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] | {
"a": 4.050665855407715,
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"c": 8.113200187683105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al3Au | hard_negative | false | null | 0 | 0.20331 | -0.168011 | true | [
"metallic"
] | null |
mp-1183195 | [
"Al",
"Ge"
] | [
13,
13,
13,
13,
13,
13,
32,
32
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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[
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[
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[
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] | {
"a": 4.09650182723999,
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"c": 8.180235862731934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al3Ge | hard_negative | false | null | 0 | 0.097487 | 0.097487 | true | [
"metallic"
] | null |
mp-1183200 | [
"Al",
"Sn"
] | [
13,
13,
13,
13,
13,
13,
50,
50
] | 8 | 2 | [
[
0,
0.5,
0.25
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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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[
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[
0,
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[
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] | {
"a": 4.326757907867432,
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"c": 8.355669975280762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al3Sn | hard_negative | false | null | 0 | 0.163227 | 0.163227 | true | [
"metallic"
] | null |
mp-1183201 | [
"Cl",
"Au"
] | [
79,
79,
79,
79,
79,
79,
17,
17
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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[
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[
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[
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[
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] | {
"a": 4.2609381675720215,
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"c": 8.38813591003418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Au3Cl | hard_negative | false | null | 0 | 0.412605 | 0.280504 | true | [
"halide",
"metallic"
] | null |
mp-1183202 | [
"As",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
33,
33
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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[
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[
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[
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] | {
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"c": 8.350507736206055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ag3As | hard_negative | false | null | 0 | 0.094392 | 0.094392 | true | [
"metallic"
] | null |
mp-1183203 | [
"Al",
"Ge"
] | [
13,
13,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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[
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[
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] | {
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"c": 9.14621639251709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AlGe3 | hard_negative | false | null | 0 | 0.250986 | 0.250986 | true | [
"metallic"
] | null |
mp-1183208 | [
"Al",
"Ga"
] | [
13,
13,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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[
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] | {
"a": 4.03609037399292,
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"c": 8.382268905639648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AlGa3 | hard_negative | false | null | 0 | 0.124631 | 0.124631 | true | [
"metallic"
] | null |
mp-1183214 | [
"Ag",
"Au"
] | [
47,
47,
47,
47,
47,
47,
79,
79
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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[
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[
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[
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[
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] | {
"a": 4.119001865386963,
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"c": 8.19520092010498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ag3Au | hard_negative | false | null | 0 | 0.00041 | -0.061304 | true | [
"metallic"
] | null |
mp-1183215 | [
"Al",
"Cd"
] | [
13,
13,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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[
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] | {
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"c": 8.930436134338379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AlCd3 | hard_negative | false | null | 0 | 0.115321 | 0.115321 | true | [
"metallic"
] | null |
mp-1183217 | [
"Tb",
"Ac"
] | [
89,
89,
65,
65,
65,
65,
65,
65
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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[
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[
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] | {
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"c": 10.125082015991211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcTb3 | hard_negative | false | null | 0 | 0.070871 | 0.070871 | true | [
"metallic"
] | null |
mp-1183224 | [
"Ag",
"Au"
] | [
47,
47,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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[
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[
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] | {
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"c": 8.308785438537598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AgAu3 | hard_negative | false | null | 0 | 0.001749 | -0.063136 | true | [
"metallic"
] | null |
mp-1183226 | [
"Y",
"Ac"
] | [
89,
89,
39,
39,
39,
39,
39,
39
] | 8 | 2 | [
[
0,
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0
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[
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[
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[
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[
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[
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[
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] | {
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"alpha": 90,
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} | 139 | AcY3 | hard_negative | false | null | 0 | 0.098555 | 0.098555 | true | [
"metallic"
] | null |
mp-1183230 | [
"Sm",
"Ac"
] | [
89,
89,
62,
62,
62,
62,
62,
62
] | 8 | 2 | [
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} | 139 | AcSm3 | hard_negative | false | null | 0 | 0.047458 | 0.047458 | true | [
"metallic"
] | null |
mp-1183234 | [
"Se",
"Ac"
] | [
89,
89,
34,
34,
34,
34,
34,
34
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} | 139 | AcSe3 | hard_negative | false | null | 0 | 0.282898 | -1.202044 | true | [
"metallic"
] | null |
mp-1183235 | [
"Nd",
"Ac"
] | [
89,
89,
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60,
60,
60,
60,
60
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} | 139 | AcNd3 | hard_negative | false | null | 0 | 0.037401 | 0.037401 | true | [
"metallic"
] | null |
mp-1183239 | [
"Pr",
"Ac"
] | [
89,
89,
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59,
59,
59,
59,
59
] | 8 | 2 | [
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"alpha": 90,
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} | 139 | AcPr3 | hard_negative | false | null | 0 | 0.042427 | 0.042427 | true | [
"metallic"
] | null |
mp-1183241 | [
"Pm",
"Ac"
] | [
89,
89,
61,
61,
61,
61,
61,
61
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"alpha": 90,
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} | 139 | AcPm3 | hard_negative | false | null | 0 | 0.042095 | 0.042095 | true | [
"metallic"
] | null |
mp-1183245 | [
"Ge",
"Ag"
] | [
47,
47,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
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} | 139 | AgGe3 | hard_negative | false | null | 0 | 0.285284 | 0.285284 | true | [
"metallic"
] | null |
mp-1183256 | [
"Ag",
"Pb"
] | [
47,
47,
82,
82,
82,
82,
82,
82
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} | 139 | AgPb3 | hard_negative | false | null | 0 | 0.085093 | 0.085093 | true | [
"metallic"
] | null |
mp-1183262 | [
"Ce",
"Ac"
] | [
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89,
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58,
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58,
58,
58
] | 8 | 2 | [
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} | 139 | AcCe3 | hard_negative | false | null | 0 | 0.142892 | 0.142892 | true | [
"metallic"
] | null |
mp-1183278 | [
"Al",
"Pb"
] | [
13,
13,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
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} | 139 | AlPb3 | hard_negative | false | null | 0 | 0.156096 | 0.156096 | true | [
"metallic"
] | null |
mp-1183303 | [
"F",
"Ba"
] | [
56,
56,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
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"alpha": 90,
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} | 139 | BaF3 | hard_negative | false | null | 0 | 0.061208 | -3.131979 | true | [
"halide",
"metallic"
] | null |
mp-1183307 | [
"Ce",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
58,
58
] | 8 | 2 | [
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"a": 5.286891937255859,
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"alpha": 90,
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} | 139 | Ac3Ce | hard_negative | false | null | 0 | 0.172509 | 0.172509 | true | [
"metallic"
] | null |
mp-1183326 | [
"Ba",
"Pm"
] | [
56,
56,
61,
61,
61,
61,
61,
61
] | 8 | 2 | [
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[
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"alpha": 90,
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} | 139 | BaPm3 | hard_negative | false | null | 0 | 0.191139 | 0.191139 | true | [
"metallic"
] | null |
mp-1183332 | [
"Ca",
"Ba"
] | [
56,
56,
20,
20,
20,
20,
20,
20
] | 8 | 2 | [
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[
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[
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"alpha": 90,
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} | 139 | BaCa3 | hard_negative | false | null | 0 | 0.037017 | 0.037017 | true | [
"metallic"
] | null |
mp-1183333 | [
"Y",
"Ba"
] | [
56,
56,
56,
56,
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56,
39,
39
] | 8 | 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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} | 139 | Ba3Y | hard_negative | false | null | 0 | 0.240401 | 0.240401 | true | [
"metallic"
] | null |
mp-1183335 | [
"Sr",
"Ba"
] | [
56,
56,
38,
38,
38,
38,
38,
38
] | 8 | 2 | [
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[
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[
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] | {
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"alpha": 90,
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} | 139 | BaSr3 | hard_negative | false | null | 0 | 0.012265 | 0.008802 | true | [
"metallic"
] | null |
mp-1183336 | [
"Ba",
"Tm"
] | [
56,
56,
56,
56,
56,
56,
69,
69
] | 8 | 2 | [
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[
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[
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[
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[
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[
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[
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[
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] | {
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"alpha": 90,
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} | 139 | Ba3Tm | hard_negative | false | null | 0 | 0.257135 | 0.257135 | true | [
"metallic"
] | null |
mp-1183337 | [
"Ba",
"Ac"
] | [
56,
56,
56,
56,
56,
56,
89,
89
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
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] | {
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"alpha": 90,
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} | 139 | Ba3Ac | hard_negative | false | null | 0 | 0.11313 | 0.11313 | true | [
"metallic"
] | null |
mp-1183340 | [
"Ba",
"Ho"
] | [
56,
56,
56,
56,
56,
56,
67,
67
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | Ba3Ho | hard_negative | false | null | 0 | 0.250237 | 0.250237 | true | [
"metallic"
] | null |
mp-1183341 | [
"Li",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
3,
3
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
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] | {
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"c": 12.991866111755371,
"alpha": 90,
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"gamma": 90
} | 139 | Ba3Li | hard_negative | true | 2 | 0 | 0.112876 | 0.112645 | true | [
"li",
"metallic"
] | null |
mp-1183342 | [
"Ca",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
20,
20
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | Ba3Ca | hard_negative | false | null | 0 | 0.039214 | 0.039214 | true | [
"metallic"
] | null |
mp-1183343 | [
"Ba",
"Tb"
] | [
56,
56,
56,
56,
56,
56,
65,
65
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
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] | {
"a": 5.896751880645752,
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"alpha": 90,
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"gamma": 90
} | 139 | Ba3Tb | hard_negative | false | null | 0 | 0.237197 | 0.237197 | true | [
"metallic"
] | null |
mp-1183345 | [
"Sr",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
38,
38
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | Ba3Sr | hard_negative | false | null | 0 | 0.016272 | 0.015117 | true | [
"metallic"
] | null |
mp-1183352 | [
"Ba",
"Nd"
] | [
56,
56,
56,
56,
56,
56,
60,
60
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | Ba3Nd | hard_negative | false | null | 0 | 0.194151 | 0.194151 | true | [
"metallic"
] | null |
mp-1183353 | [
"Ba",
"Sm"
] | [
56,
56,
56,
56,
56,
56,
62,
62
] | 8 | 2 | [
[
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0.5,
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[
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[
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[
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[
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0,
0
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[
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0.5
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] | {
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"c": 11.851037979125977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Sm | hard_negative | false | null | 0 | 0.212021 | 0.212021 | true | [
"metallic"
] | null |
mp-1183356 | [
"Na",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
11,
11
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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[
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[
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[
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] | {
"a": 5.962602138519287,
"b": 5.962602138519287,
"c": 13.25320816040039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Na | hard_negative | false | null | 0 | 0.075013 | 0.069313 | true | [
"metallic"
] | null |
mp-1183360 | [
"Te",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
52,
52
] | 8 | 2 | [
[
0,
0.5,
0.25
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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": 5.35538387298584,
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"c": 13.405340194702148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Te | hard_negative | false | null | 0 | 0.356019 | -0.645768 | true | [
"metallic"
] | null |
mp-1183361 | [
"Ba",
"Yb"
] | [
56,
56,
56,
56,
56,
56,
70,
70
] | 8 | 2 | [
[
0,
0.5,
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[
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[
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[
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[
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[
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0
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[
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] | {
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"c": 11.430747032165527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Yb | hard_negative | false | null | 0 | 0.318573 | 0.318573 | true | [
"metallic"
] | null |
mp-1183365 | [
"Ba",
"Pm"
] | [
56,
56,
56,
56,
56,
56,
61,
61
] | 8 | 2 | [
[
0,
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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"c": 11.983094215393066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Pm | hard_negative | false | null | 0 | 0.209436 | 0.209436 | true | [
"metallic"
] | null |
mp-1183378 | [
"Ba",
"Pa"
] | [
56,
56,
91,
91,
91,
91,
91,
91
] | 8 | 2 | [
[
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0,
0
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[
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[
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[
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[
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] | {
"a": 4.793978214263916,
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"c": 9.662198066711426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaPa3 | hard_negative | false | null | 0 | 0.712352 | 0.712352 | true | [
"metallic"
] | null |
mp-1183382 | [
"Ba",
"Pa"
] | [
56,
56,
56,
56,
56,
56,
91,
91
] | 8 | 2 | [
[
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[
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[
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[
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[
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] | {
"a": 5.768050193786621,
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"c": 11.571702003479004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Pa | hard_negative | false | null | 0 | 0.754553 | 0.754553 | true | [
"metallic"
] | null |
mp-1183387 | [
"Ba",
"Eu"
] | [
56,
56,
63,
63,
63,
63,
63,
63
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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] | {
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"c": 11.895602226257324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaEu3 | hard_negative | false | null | 0 | 0.070223 | 0.070223 | true | [
"metallic"
] | null |
mp-1183407 | [
"Be",
"Si"
] | [
4,
4,
4,
4,
4,
4,
14,
14
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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[
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[
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] | {
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"c": 6.84626579284668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be3Si | hard_negative | false | null | 0 | 0.287101 | 0.287101 | true | [
"metallic"
] | null |
mp-1183408 | [
"Be",
"Pd"
] | [
4,
4,
4,
4,
4,
4,
46,
46
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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[
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] | {
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"c": 7.203445911407471,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be3Pd | hard_negative | false | null | 0 | 0.071447 | -0.313237 | true | [
"metallic"
] | null |
mp-1183411 | [
"Be",
"Rh"
] | [
4,
4,
4,
4,
4,
4,
45,
45
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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] | {
"a": 3.2327253818511963,
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"c": 7.274703502655029,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be3Rh | hard_negative | false | null | 0 | 0.012471 | -0.429667 | true | [
"metallic"
] | null |
mp-1183412 | [
"Be",
"Al"
] | [
4,
4,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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] | {
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"c": 7.7037858963012695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BeAl3 | hard_negative | false | null | 0 | 0.159581 | 0.159581 | true | [
"metallic"
] | null |
mp-1183423 | [
"Be",
"Co"
] | [
4,
4,
4,
4,
4,
4,
27,
27
] | 8 | 2 | [
[
0,
0.5,
0.25
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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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[
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[
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[
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] | {
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"c": 6.987545967102051,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be3Co | hard_negative | false | null | 0 | 0 | -0.285189 | true | [
"metallic"
] | null |
mp-1183424 | [
"Be",
"Ge"
] | [
4,
4,
4,
4,
4,
4,
32,
32
] | 8 | 2 | [
[
0,
0.5,
0.25
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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": 3.4814200401306152,
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"c": 7.042140007019043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be3Ge | hard_negative | false | null | 0 | 0.376175 | 0.376175 | true | [
"metallic"
] | null |
mp-1183427 | [
"Be",
"Ge"
] | [
4,
4,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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[
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] | {
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"c": 8.784319877624512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BeGe3 | hard_negative | false | null | 0 | 0.518371 | 0.518371 | true | [
"metallic"
] | null |
mp-1183428 | [
"Be",
"Ga"
] | [
4,
4,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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] | {
"a": 4.087240219116211,
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"c": 7.581369876861572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BeGa3 | hard_negative | false | null | 0 | 0.276137 | 0.276137 | true | [
"metallic"
] | null |
mp-1183432 | [
"Be",
"Ni"
] | [
4,
4,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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[
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] | {
"a": 3.4608380794525146,
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"c": 6.703829765319824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BeNi3 | hard_negative | false | null | 0 | 0.075195 | -0.158946 | true | [
"metallic"
] | null |
mp-1183435 | [
"Ce",
"Er"
] | [
58,
58,
58,
58,
58,
58,
68,
68
] | 8 | 2 | [
[
0.5,
0,
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[
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[
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[
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[
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[
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[
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] | {
"a": 4.828460216522217,
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"c": 9.848203659057617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce3Er | hard_negative | false | null | 0 | 0.089779 | 0.089779 | true | [
"metallic"
] | null |
mp-1183438 | [
"Ba",
"Ce"
] | [
56,
56,
56,
56,
56,
56,
58,
58
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
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[
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[
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[
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[
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] | {
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"c": 12.017559051513672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Ce | hard_negative | false | null | 0 | 0.301475 | 0.301475 | true | [
"metallic"
] | null |
mp-1183473 | [
"Be",
"Ru"
] | [
4,
4,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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[
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] | {
"a": 3.6115219593048096,
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"c": 7.906789779663086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BeRu3 | hard_negative | false | null | 0 | 0.216402 | 0.091869 | true | [
"metallic"
] | null |
mp-1183477 | [
"Pt",
"Bi"
] | [
83,
83,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BiPt3 | hard_negative | false | null | 0 | 0.148711 | 0.001618 | true | [
"metallic"
] | null |
mp-1183495 | [
"Be",
"Pb"
] | [
4,
4,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
[
0,
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0
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[
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[
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[
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] | {
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"c": 10.144878387451172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BePb3 | hard_negative | false | null | 0 | 0.528049 | 0.528049 | true | [
"metallic"
] | null |
mp-1183497 | [
"Ca",
"Dy"
] | [
20,
20,
66,
66,
66,
66,
66,
66
] | 8 | 2 | [
[
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[
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[
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] | {
"a": 5.096409797668457,
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"c": 10.15781021118164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CaDy3 | hard_negative | false | null | 0 | 0.132276 | 0.132276 | true | [
"metallic"
] | null |
mp-1183502 | [
"Ca",
"V"
] | [
20,
20,
20,
20,
20,
20,
23,
23
] | 8 | 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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"c": 10.235343933105469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca3V | hard_negative | false | null | 0 | 0.480922 | 0.480922 | true | [
"metallic"
] | null |
mp-1183504 | [
"Au",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
79,
79
] | 8 | 2 | [
[
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0.5,
0.25
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[
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[
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[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.753464221954346,
"b": 4.753464221954346,
"c": 10.043481826782227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Bi3Au | hard_negative | false | null | 0 | 0.167315 | 0.167315 | true | [
"metallic"
] | null |
mp-1183511 | [
"Ca",
"Ag"
] | [
20,
20,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.438563823699951,
"b": 4.438563823699951,
"c": 8.263574600219727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CaAg3 | hard_negative | false | null | 0 | 0.071812 | -0.164039 | true | [
"metallic"
] | null |
mp-1183515 | [
"Ca",
"Y"
] | [
20,
20,
20,
20,
20,
20,
39,
39
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.38849401473999,
"b": 5.38849401473999,
"c": 10.923935890197754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca3Y | hard_negative | false | null | 0 | 0.132543 | 0.132543 | true | [
"metallic"
] | null |
mp-1183580 | [
"B",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
5,
5
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.102302074432373,
"b": 4.102302074432373,
"c": 8.859386444091797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cd3B | hard_negative | false | null | 0 | 0.849152 | 0.849152 | true | [
"metallic"
] | null |
mp-1183587 | [
"As",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
33,
33
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.524531841278076,
"b": 4.524531841278076,
"c": 8.729528427124023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cd3As | hard_negative | false | null | 0 | 0.184672 | 0.143522 | true | [
"metallic"
] | null |
mp-1183590 | [
"F",
"Ca"
] | [
20,
20,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.798814058303833,
"b": 3.798814058303833,
"c": 6.445365905761719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CaF3 | hard_negative | false | null | 0 | 0.142074 | -3.024617 | true | [
"halide",
"metallic"
] | null |
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