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-16479 | [
"S",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.375,
0.875,
0.125
... | {
"a": 7.713975429534912,
"b": 7.713975429534912,
"c": 7.713975429534912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YbS2 | hard_negative | false | null | 0 | 1.998963 | 0.055886 | true | [
"sulfide",
"metallic"
] | null |
mp-1654 | [
"Ni",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.375,
0.375,
0.125
... | {
"a": 7.1215925216674805,
"b": 7.1215925216674805,
"c": 7.1215925216674805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeNi2 | hard_negative | false | null | 0 | 0 | -0.376065 | true | [
"metallic"
] | null |
mp-1655 | [
"Ir",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.625,
0.875
... | {
"a": 7.5370354652404785,
"b": 7.5370354652404785,
"c": 7.5370354652404785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | UIr2 | hard_negative | false | null | 0 | 0.030398 | -0.575645 | true | [
"metallic"
] | null |
mp-16720 | [
"Al",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.625,
0.625,
0.125
... | {
"a": 8.031773567199707,
"b": 8.031773567199707,
"c": 8.031773567199707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ThAl2 | hard_negative | false | null | 0 | 0.061677 | -0.447604 | true | [
"metallic"
] | null |
mp-16722 | [
"Al",
"V"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 176 | 2 | [
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0,
0.6398075819015503,
0
],
[
0.6101924180984497,
0.25,
0.25
],
[
0.8898075819015503,
0.75,
0.75
],
[
... | {
"a": 14.325154304504395,
"b": 14.325154304504395,
"c": 14.325154304504395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Al10V | hard_negative | false | null | 0 | 0.023455 | -0.101597 | true | [
"metallic"
] | null |
mp-1687 | [
"Pd",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.625,
0.625,
0.125
... | {
"a": 8.06290054321289,
"b": 8.06290054321289,
"c": 8.06290054321289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | BaPd2 | hard_negative | false | null | 0 | 0 | -0.577791 | true | [
"metallic"
] | null |
mp-1697 | [
"Tb",
"Pt"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.875,
0.875
... | {
"a": 7.652192115783691,
"b": 7.652192115783691,
"c": 7.652192115783691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TbPt2 | hard_negative | false | null | 0 | 0.021224 | -1.21703 | true | [
"metallic"
] | null |
mp-1702 | [
"Rh",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
... | {
"a": 7.656775951385498,
"b": 7.656775951385498,
"c": 7.656775951385498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LaRh2 | hard_negative | false | null | 0 | 0 | -0.687172 | true | [
"metallic"
] | null |
mp-1718 | [
"Fe",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.875,
0.875,
0.125
... | {
"a": 7.095012664794922,
"b": 7.095012664794922,
"c": 7.095012664794922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrFe2 | hard_negative | false | null | 0 | 0 | -0.280683 | true | [
"metallic"
] | null |
mp-1720 | [
"Ru",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
... | {
"a": 7.585619926452637,
"b": 7.585619926452637,
"c": 7.585619926452637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SmRu2 | hard_negative | false | null | 0 | 0.024036 | -0.212307 | true | [
"metallic"
] | null |
mp-1728 | [
"Rh",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.375,
0.125
... | {
"a": 7.412353992462158,
"b": 7.412353992462158,
"c": 7.412353992462158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LuRh2 | hard_negative | false | null | 0 | 0 | -0.830249 | true | [
"metallic"
] | null |
mp-1729 | [
"Fe",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
... | {
"a": 7.419715404510498,
"b": 7.419715404510498,
"c": 7.419715404510498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SmFe2 | hard_negative | false | null | 0 | 0.022927 | 0.022927 | true | [
"metallic"
] | null |
mp-1757 | [
"Fe",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
... | {
"a": 7.307591915130615,
"b": 7.307591915130615,
"c": 7.307591915130615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | DyFe2 | hard_negative | false | null | 0 | 0 | -0.07494 | true | [
"metallic"
] | null |
mp-1761 | [
"Lu",
"Ir"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.875,
0.625,
0.375
... | {
"a": 7.462945938110352,
"b": 7.462945938110352,
"c": 7.462945938110352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LuIr2 | hard_negative | false | null | 0 | 0 | -0.847121 | true | [
"metallic"
] | null |
mp-1762 | [
"Rh",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
... | {
"a": 7.453609943389893,
"b": 7.453609943389893,
"c": 7.453609943389893,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ErRh2 | hard_negative | false | null | 0 | 0 | -0.758851 | true | [
"metallic"
] | null |
mp-1768 | [
"La",
"Os"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 24 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.125,
0.875
... | {
"a": 7.7332282066345215,
"b": 7.7332282066345215,
"c": 7.7332282066345215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LaOs2 | hard_negative | false | null | 0 | 0.028734 | -0.038833 | true | [
"metallic"
] | null |
mp-17682 | [
"Fe",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 96 | 2 | [
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.125,
0.125
],
[
0,
0,
0.31180399656295776
],
[
0.5,
0,
0.18819600343704224
],
[
0.5,
0.31180399656295776,
0.5
],
[
... | {
"a": 12.15719223022461,
"b": 12.15719223022461,
"c": 12.15719223022461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Zr2Fe | hard_negative | false | null | 0 | 0.063475 | -0.080236 | true | [
"metallic"
] | null |
mp-1781 | [
"Ru",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.125,
0.625,
0.625
... | {
"a": 7.634785175323486,
"b": 7.634785175323486,
"c": 7.634785175323486,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NdRu2 | hard_negative | false | null | 0 | 0.023166 | -0.143264 | true | [
"metallic"
] | null |
mp-1799 | [
"Co",
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27,
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27,
27,
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} | 227 | TaCo2 | hard_negative | false | null | 0 | 0.041724 | -0.197368 | true | [
"metallic"
] | null |
mp-1808 | [
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} | 227 | Ti2Ni | hard_negative | false | null | 0 | 0 | -0.277329 | true | [
"metallic"
] | null |
mp-1828 | [
"Os",
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"alpha": 90,
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} | 227 | ThOs2 | hard_negative | false | null | 0 | 0 | -0.282302 | true | [
"metallic"
] | null |
mp-18316 | [
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... | 96 | 2 | [
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"alpha": 90,
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} | 227 | Mg2Pd | hard_negative | false | null | 0 | 0.00433 | -0.507621 | true | [
"metallic"
] | null |
mp-1854 | [
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"alpha": 90,
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} | 227 | EuPd2 | hard_negative | false | null | 0 | 0 | -0.750372 | true | [
"metallic"
] | null |
mp-1859 | [
"Mn",
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"alpha": 90,
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} | 227 | NpMn2 | hard_negative | false | null | 0 | 0.185789 | 0.185789 | true | [
"metallic"
] | null |
mp-18748 | [
"O",
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} | 227 | Co3O4 | hard_negative | false | null | 0 | 0.01048 | -1.279858 | true | [
"oxide",
"metallic"
] | null |
mp-1897 | [
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"alpha": 90,
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} | 227 | PuRh2 | hard_negative | false | null | 0 | 0 | -0.334722 | true | [
"metallic"
] | null |
mp-1909 | [
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12,
12,
12,
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"alpha": 90,
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} | 227 | LaMg2 | hard_negative | false | null | 0 | 0.002473 | -0.104378 | true | [
"metallic"
] | null |
mp-1926 | [
"Fe",
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"alpha": 90,
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} | 227 | HoFe2 | hard_negative | false | null | 0 | 0 | -0.094603 | true | [
"metallic"
] | null |
mp-1928 | [
"Mn",
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
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... | {
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"alpha": 90,
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} | 227 | PuMn2 | hard_negative | false | null | 0 | 0.375217 | 0.375217 | true | [
"metallic"
] | null |
mp-19306 | [
"O",
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[
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"alpha": 90,
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} | 227 | Fe3O4 | hard_negative | false | null | 0 | 0.013059 | -1.629583 | true | [
"oxide",
"metallic"
] | null |
mp-1934 | [
"Li",
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30,
30,
30,
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... | {
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"alpha": 90,
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} | 227 | LiZn | hard_negative | true | 8 | 0 | 0 | -0.220106 | true | [
"li",
"metallic"
] | null |
mp-1939 | [
"Ni",
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28,
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] | 24 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 227 | ErNi2 | hard_negative | false | null | 0 | 0 | -0.48025 | true | [
"metallic"
] | null |
mp-1980 | [
"Ni",
"Yb"
] | [
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
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[
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[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 227 | YbNi2 | hard_negative | false | null | 0 | 0 | -0.490238 | true | [
"metallic"
] | null |
mp-19871 | [
"Au",
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79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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} | 227 | PbAu2 | hard_negative | false | null | 0 | 0.004743 | -0.065584 | true | [
"metallic"
] | null |
mp-19923 | [
"Al",
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13,
13,
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13,
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] | 24 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 227 | GdAl2 | hard_negative | false | null | 0 | 0 | -0.57167 | true | [
"metallic"
] | null |
mp-1999 | [
"O",
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... | 80 | 2 | [
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[
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[
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0.8854397535324097... | {
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"alpha": 90,
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"gamma": 90
} | 227 | Sb2O3 | general_inorganic | false | null | 3.3408 | 0.004735 | -1.747002 | false | [
"oxide"
] | null |
mp-20075 | [
"Mn",
"Tb"
] | [
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65,
65,
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25,
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TbMn2 | hard_negative | false | null | 0 | 0.163672 | 0.163672 | true | [
"metallic"
] | null |
mp-20084 | [
"Rh",
"Gd"
] | [
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64,
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64,
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
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[
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[
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"c": 7.531338691711426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | GdRh2 | hard_negative | false | null | 0 | 0 | -0.742146 | true | [
"metallic"
] | null |
mp-20089 | [
"Fe",
"Gd"
] | [
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26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
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[
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[
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"c": 7.379815101623535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | GdFe2 | hard_negative | false | null | 0 | 0.020494 | 0.016234 | true | [
"metallic"
] | null |
mp-20111 | [
"Al",
"Eu"
] | [
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63,
63,
63,
63,
63,
63,
63,
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13,
13,
13,
13,
13,
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13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
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[
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | EuAl2 | hard_negative | false | null | 0 | 0 | -0.433162 | true | [
"metallic"
] | null |
mp-2016 | [
"Ni",
"Pr"
] | [
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59,
59,
59,
59,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 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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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PrNi2 | hard_negative | false | null | 0 | 0.012228 | -0.272126 | true | [
"metallic"
] | null |
mp-2019 | [
"Ru",
"La"
] | [
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57,
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44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 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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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LaRu2 | hard_negative | false | null | 0 | 0.001781 | -0.131934 | true | [
"metallic"
] | null |
mp-2028 | [
"Be",
"Nb"
] | [
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4,
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41,
41,
41,
41,
41,
41,
41
] | 24 | 2 | [
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[
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[
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"c": 6.548816204071045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Be2Nb | hard_negative | false | null | 0 | 0.021783 | -0.189981 | true | [
"metallic"
] | null |
mp-2031 | [
"Be",
"Cu"
] | [
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4,
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29,
29,
29,
29,
29,
29
] | 24 | 2 | [
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[
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[
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"c": 5.963510513305664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Be2Cu | hard_negative | false | null | 0 | 0 | -0.140374 | true | [
"metallic"
] | null |
mp-204 | [
"Fe",
"Ce"
] | [
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26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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] | 24 | 2 | [
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[
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeFe2 | hard_negative | false | null | 0 | 0 | -0.080345 | true | [
"metallic"
] | null |
mp-20456 | [
"Co",
"Se"
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34,
34,
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34,
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... | 56 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 227 | Co3Se4 | hard_negative | false | null | 0 | 0 | -0.349812 | true | [
"metallic"
] | null |
mp-2049 | [
"Zr",
"Mo"
] | [
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42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 24 | 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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"c": 7.604160785675049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrMo2 | hard_negative | false | null | 0 | 0 | -0.139093 | true | [
"metallic"
] | null |
mp-20628 | [
"Na",
"In"
] | [
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11,
11,
11,
11,
11,
11,
11,
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49,
49,
49,
49,
49,
49,
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] | 16 | 2 | [
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[
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[
... | {
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"c": 7.315927028656006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NaIn | hard_negative | false | null | 0 | 0 | -0.249961 | true | [
"metallic"
] | null |
mp-20644 | [
"Pt",
"Pu"
] | [
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94,
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 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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"c": 7.654627799987793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PuPt2 | hard_negative | false | null | 0 | 0.499563 | -0.08285 | true | [
"metallic"
] | null |
mp-20660 | [
"Al",
"Np"
] | [
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93,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
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[
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[
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[
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... | {
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"c": 7.877099990844727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NpAl2 | hard_negative | false | null | 0 | 0 | -0.401012 | true | [
"metallic"
] | null |
mp-2075 | [
"N",
"Si"
] | [
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
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] | 56 | 2 | [
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[
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[
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[... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Si3N4 | general_inorganic | false | null | 3.3333 | 0.14714 | -1.173804 | false | null | null |
mp-2085 | [
"Co",
"Pr"
] | [
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59,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 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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... | {
"a": 7.33227014541626,
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"c": 7.33227014541626,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PrCo2 | hard_negative | false | null | 0 | 0.049682 | 0.048315 | true | [
"metallic"
] | null |
mp-2088 | [
"Al",
"Ce"
] | [
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 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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... | {
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"c": 7.9474992752075195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeAl2 | hard_negative | false | null | 0 | 0 | -0.502238 | true | [
"metallic"
] | null |
mp-2098 | [
"Ce",
"Os"
] | [
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76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 24 | 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": 7.6041741371154785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeOs2 | hard_negative | false | null | 0 | 0.015387 | -0.231048 | true | [
"metallic"
] | null |
mp-21049 | [
"Mg",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24 | 2 | [
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
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0.125,
0.125
... | {
"a": 8.606855392456055,
"b": 8.606855392456055,
"c": 8.606855392456055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | GdMg2 | hard_negative | false | null | 0 | 0 | -0.095684 | true | [
"metallic"
] | null |
mp-21050 | [
"Fe",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
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0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.625,
0.125,
0.625
... | {
"a": 7.1173577308654785,
"b": 7.1173577308654785,
"c": 7.1173577308654785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | UFe2 | hard_negative | false | null | 0 | 0 | -0.101774 | true | [
"metallic"
] | null |
mp-2109 | [
"Ce",
"Pt"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
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0
],
[
0.25,
0.25,
0.75
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[
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0.5,
0.5
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[
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0.25
],
[
0,
0,
0.5
],
[
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0.25
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[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.875,
0.875
... | {
"a": 7.761719703674316,
"b": 7.761719703674316,
"c": 7.761719703674316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CePt2 | hard_negative | false | null | 0.0089 | 0 | -1.153961 | false | null | null |
mp-2116 | [
"Mn",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
[
0,
0,
0
],
[
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0.75,
0.25
],
[
0,
0.5,
0.5
],
[
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0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.125,
0.125
... | {
"a": 7.0163493156433105,
"b": 7.0163493156433105,
"c": 7.0163493156433105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrMn2 | hard_negative | false | null | 0 | 0 | -0.187415 | true | [
"metallic"
] | null |
mp-2130 | [
"Ni",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
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0.25
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[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
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0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.625,
0.125,
0.125
... | {
"a": 6.986130714416504,
"b": 6.986130714416504,
"c": 6.986130714416504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LuNi2 | hard_negative | false | null | 0 | 0 | -0.494506 | true | [
"metallic"
] | null |
mp-21416 | [
"Al",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
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0.75,
0.25
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[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
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0.75
],
[
0.5,
0,
0
],
[
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0.25
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.125,
0.375
... | {
"a": 7.806948184967041,
"b": 7.806948184967041,
"c": 7.806948184967041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PuAl2 | hard_negative | false | null | 0 | 0 | -0.522911 | true | [
"metallic"
] | null |
mp-21419 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24 | 2 | [
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0
],
[
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0.75,
0.75
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[
0,
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0.5
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[
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0.25
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[
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0,
0.5
],
[
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],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.125,
0.125,
0.625
... | {
"a": 8.625144004821777,
"b": 8.625144004821777,
"c": 8.625144004821777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeMg2 | hard_negative | false | null | 0 | 0.043326 | -0.005197 | true | [
"metallic"
] | null |
mp-2149 | [
"Ir",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
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0.5,
0.5
],
[
0.75,
0.75,
0.75
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[
0.5,
0,
0
],
[
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[
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0
],
[
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[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
... | {
"a": 7.582296848297119,
"b": 7.582296848297119,
"c": 7.582296848297119,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NpIr2 | hard_negative | false | null | 0 | 0 | -0.784818 | true | [
"metallic"
] | null |
mp-21515 | [
"S",
"Fe"
] | [
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 56 | 2 | [
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0.125
],
[
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],
[
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0.875,
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],
[
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0.125
],
[
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0,
0.5
],
[
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0.25
],
[
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0.625
],
[
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0.875
],
... | {
"a": 9.483050346374512,
"b": 9.483050346374512,
"c": 9.483050346374512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Fe3S4 | hard_negative | false | null | 0 | 0.136234 | -0.659794 | true | [
"sulfide",
"metallic"
] | null |
mp-2184 | [
"O",
"As"
] | [
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 2 | [
[
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],
[
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],
[
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0.39708858728408813
],
[
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0.39708858728408813,
0.1029114201... | {
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"b": 11.147225379943848,
"c": 11.147225379943848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | As2O3 | general_inorganic | false | null | 4.0234 | 0.002575 | -1.623773 | false | [
"oxide"
] | null |
mp-2206 | [
"Co",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
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0,
0
],
[
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],
[
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0.5
],
[
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],
[
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],
[
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],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
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0.125,
0.125
... | {
"a": 7.048826217651367,
"b": 7.048826217651367,
"c": 7.048826217651367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LuCo2 | hard_negative | false | null | 0 | 0 | -0.245309 | true | [
"metallic"
] | null |
mp-2235 | [
"Rh",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
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0.25
],
[
0.5,
0,
0.5
],
[
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0.75,
0.75
],
[
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0.5,
0
],
[
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],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.375,
0.625,
0.375
... | {
"a": 7.42586088180542,
"b": 7.42586088180542,
"c": 7.42586088180542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YbRh2 | hard_negative | false | null | 0 | 0 | -0.839028 | true | [
"metallic"
] | null |
mp-22460 | [
"Li",
"In"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
49,
49,
49,
49,
49,
49,
49,
49
] | 16 | 2 | [
[
0,
0,
0
],
[
0.75,
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0.75
],
[
0,
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0.5
],
[
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],
[
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],
[
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],
[
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0.5,
0
],
[
0.25,
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0.75
],
[
0,
0,
0.5
],
[
... | {
"a": 6.814990043640137,
"b": 6.814990043640137,
"c": 6.814990043640137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LiIn | hard_negative | true | 8 | 0 | 0 | -0.3663 | true | [
"li",
"metallic"
] | null |
mp-2250 | [
"Ni",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0,
0.5,
0
],
[
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],
[
0,
0,
0.5
],
[
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],
[
0.5,
0.5,
0.5
],
[
0.75,
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],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
... | {
"a": 6.911930084228516,
"b": 6.911930084228516,
"c": 6.911930084228516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrNi2 | hard_negative | false | null | 0 | 0.045563 | -0.411985 | true | [
"metallic"
] | null |
mp-2263 | [
"Sc",
"Ir"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
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0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
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0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.875,
0.125,
0.875
... | {
"a": 7.373479843139648,
"b": 7.373479843139648,
"c": 7.373479843139648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ScIr2 | hard_negative | false | null | 0 | 0.005982 | -0.760902 | true | [
"metallic"
] | null |
mp-2265 | [
"Co",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0,
0.5,
0.5
],
[
0.25,
0.75,
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],
[
0,
0,
0
],
[
0.25,
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0.25
],
[
0.5,
0.5,
0
],
[
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],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.375,
0.875,
0.125
... | {
"a": 7.165860176086426,
"b": 7.165860176086426,
"c": 7.165860176086426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TbCo2 | hard_negative | false | null | 0 | 0 | -0.164759 | true | [
"metallic"
] | null |
mp-2271 | [
"Na",
"Pt"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0.5,
0,
0
],
[
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],
[
0.5,
0.5,
0.5
],
[
0.25,
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],
[
0,
0,
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],
[
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],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
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0.125
... | {
"a": 7.504703044891357,
"b": 7.504703044891357,
"c": 7.504703044891357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NaPt2 | hard_negative | false | null | 0 | 0 | -0.461287 | true | [
"metallic"
] | null |
mp-22797 | [
"Eu",
"Pt"
] | [
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63,
63,
63,
63,
63,
63,
63,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
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0.5
],
[
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],
[
0,
0,
0
],
[
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],
[
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0
],
[
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],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.625,
0.125,
0.125
... | {
"a": 7.753016471862793,
"b": 7.753016471862793,
"c": 7.753016471862793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | EuPt2 | hard_negative | false | null | 0 | 0 | -0.952667 | true | [
"metallic"
] | null |
mp-2290 | [
"Rh",
"Nd"
] | [
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60,
60,
60,
60,
60,
60,
60,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
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0
],
[
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],
[
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0,
0.5
],
[
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[
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} | 227 | NdRh2 | hard_negative | false | null | 0 | 0 | -0.654773 | true | [
"metallic"
] | null |
mp-2295 | [
"Ca",
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
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} | 227 | CaNi2 | hard_negative | false | null | 0 | 0 | -0.189147 | true | [
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] | null |
mp-23163 | [
"Cs",
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} | 227 | CsBi2 | hard_negative | false | null | 0 | 0 | -0.389739 | true | [
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] | null |
mp-2322 | [
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} | 227 | YAl2 | hard_negative | false | null | 0 | 0 | -0.582905 | true | [
"metallic"
] | null |
mp-23253 | [
"Rb",
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83,
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83,
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83,
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83,
83,
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} | 227 | RbBi2 | hard_negative | false | null | 0 | 0 | -0.323161 | true | [
"metallic"
] | null |
mp-23279 | [
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} | 227 | KBi2 | hard_negative | false | null | 0 | 0 | -0.391444 | true | [
"metallic"
] | null |
mp-2337 | [
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"alpha": 90,
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} | 227 | HfCo2 | hard_negative | false | null | 0 | 0.023812 | -0.288362 | true | [
"metallic"
] | null |
mp-2358 | [
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} | 227 | SmAl2 | hard_negative | false | null | 0 | 0 | -0.576745 | true | [
"metallic"
] | null |
mp-2363 | [
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"alpha": 90,
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} | 227 | HfMo2 | hard_negative | false | null | 0 | 0 | -0.173353 | true | [
"metallic"
] | null |
mp-2373 | [
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} | 227 | PrFe2 | hard_negative | false | null | 0 | 0.12243 | 0.12243 | true | [
"metallic"
] | null |
mp-2385 | [
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"alpha": 90,
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} | 227 | TaCr2 | hard_negative | false | null | 0 | 0.059876 | 0.059876 | true | [
"metallic"
] | null |
mp-2389 | [
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"alpha": 90,
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} | 227 | NdMg2 | hard_negative | false | null | 0 | 0.018895 | -0.080561 | true | [
"metallic"
] | null |
mp-2396 | [
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[
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"alpha": 90,
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} | 227 | HoCo2 | hard_negative | false | null | 0 | 0 | -0.201585 | true | [
"metallic"
] | null |
mp-2404 | [
"Al",
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"alpha": 90,
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} | 227 | CaAl2 | hard_negative | false | null | 0 | 0 | -0.355377 | true | [
"metallic"
] | null |
mp-2463 | [
"Fe",
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[
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"alpha": 90,
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} | 227 | LuFe2 | hard_negative | false | null | 0 | 0 | -0.174807 | true | [
"metallic"
] | null |
mp-2483 | [
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"alpha": 90,
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} | 227 | DyMn2 | hard_negative | false | null | 0 | 0.143993 | 0.098205 | true | [
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] | null |
mp-2498 | [
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"alpha": 90,
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} | 227 | PrOs2 | hard_negative | false | null | 0 | 0.033238 | -0.072948 | true | [
"metallic"
] | null |
mp-250 | [
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[
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[
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"alpha": 90,
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} | 227 | Mg2Ge | hard_negative | false | null | 0 | 0.483172 | 0.139275 | true | [
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] | null |
mp-25262 | [
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] | 48 | 2 | [
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[
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} | 227 | TiO2 | general_inorganic | false | null | 1.712 | 0.185232 | -3.322824 | false | [
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] | null |
mp-25275 | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.875,
0.125,
0.375
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.625,
0... | {
"a": 8.039984703063965,
"b": 8.039984703063965,
"c": 8.039984703063965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | MnO2 | general_inorganic | false | null | 1.5739 | 0.076051 | -1.746477 | false | [
"oxide"
] | null |
mp-25283 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.875,
0... | {
"a": 8.379565238952637,
"b": 8.379565238952637,
"c": 8.379565238952637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | VO2 | hard_negative | false | null | 0 | 0.205007 | -2.317461 | true | [
"oxide",
"metallic"
] | null |
mp-2529 | [
"Rh",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
... | {
"a": 7.639871597290039,
"b": 7.639871597290039,
"c": 7.639871597290039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PrRh2 | hard_negative | false | null | 0 | 0 | -0.62592 | true | [
"metallic"
] | null |
mp-253 | [
"Sc",
"Co"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.875,
0.125,
0.875
... | {
"a": 6.895284175872803,
"b": 6.895284175872803,
"c": 6.895284175872803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ScCo2 | hard_negative | false | null | 0 | 0 | -0.272586 | true | [
"metallic"
] | null |
mp-2537 | [
"S",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.625,
0.125
... | {
"a": 7.918004035949707,
"b": 7.918004035949707,
"c": 7.918004035949707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NdS2 | hard_negative | false | null | 0 | 1.527164 | -0.488772 | true | [
"sulfide",
"metallic"
] | null |
mp-25427 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.125,
0.625,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.375,
0... | {
"a": 9.100299835205078,
"b": 9.100299835205078,
"c": 9.100299835205078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | MoO2 | general_inorganic | false | null | 1.2595 | 0.242121 | -1.779434 | false | [
"oxide"
] | null |
mp-25428 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.125,
0.625,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0... | {
"a": 7.941885948181152,
"b": 7.941885948181152,
"c": 7.941885948181152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NiO2 | general_inorganic | false | null | 1.4831 | 0.140188 | -0.673951 | false | [
"oxide"
] | null |
mp-2570 | [
"Fe",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.125,
0.375
... | {
"a": 6.803011894226074,
"b": 6.803011894226074,
"c": 6.803011894226074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PuFe2 | hard_negative | false | null | 0 | 0.449719 | 0.449719 | true | [
"metallic"
] | null |
mp-2579 | [
"Ho",
"Pt"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
... | {
"a": 7.622947692871094,
"b": 7.622947692871094,
"c": 7.622947692871094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | HoPt2 | hard_negative | false | null | 0 | 0.05483 | -1.212885 | true | [
"metallic"
] | null |
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