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-1077241 | [
"Cu",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 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,
0.875,
0.375
... | {
"a": 7.461190223693848,
"b": 7.461190223693848,
"c": 7.461190223693848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YCu2 | hard_negative | false | null | 0 | 0.106105 | -0.140405 | true | [
"metallic"
] | null |
mp-1077252 | [
"Cr",
"Ni"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0... | {
"a": 6.563015937805176,
"b": 6.563015937805176,
"c": 6.563015937805176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Cr2Ni | hard_negative | false | null | 0 | 0.278758 | 0.278758 | true | [
"metallic"
] | null |
mp-1077258 | [
"Cr",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
24,
24,
24,
24,
24,
24,
24,
24
] | 24 | 2 | [
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0... | {
"a": 7.634702205657959,
"b": 7.634702205657959,
"c": 7.634702205657959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Nb2Cr | hard_negative | false | null | 0 | 0.6661 | 0.6661 | true | [
"metallic"
] | null |
mp-1077346 | [
"N",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0... | {
"a": 10.293521881103516,
"b": 10.293521881103516,
"c": 10.293521881103516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Hg2N | hard_negative | false | null | 0 | 0.723519 | 0.723519 | true | [
"metallic"
] | null |
mp-1077399 | [
"Na",
"As"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 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,
0.875,
0.375
... | {
"a": 8.154084205627441,
"b": 8.154084205627441,
"c": 8.154084205627441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NaAs2 | hard_negative | false | null | 0 | 0.225902 | -0.158377 | true | [
"metallic"
] | null |
mp-1077429 | [
"Ni",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
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,
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
],
[
0.875,
0.875,
0.125
... | {
"a": 6.7779459953308105,
"b": 6.7779459953308105,
"c": 6.7779459953308105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NbNi2 | hard_negative | false | null | 0 | 0.087642 | -0.180007 | true | [
"metallic"
] | null |
mp-1077706 | [
"Cr",
"Co"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0... | {
"a": 6.5381760597229,
"b": 6.5381760597229,
"c": 6.5381760597229,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Cr2Co | hard_negative | false | null | 0 | 0.287943 | 0.287943 | true | [
"metallic"
] | null |
mp-1077708 | [
"Cr",
"Fe"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0... | {
"a": 6.585475921630859,
"b": 6.585475921630859,
"c": 6.585475921630859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Cr2Fe | hard_negative | false | null | 0 | 0.289243 | 0.289243 | true | [
"metallic"
] | null |
mp-1077745 | [
"Fe",
"Ni"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0... | {
"a": 6.528285980224609,
"b": 6.528285980224609,
"c": 6.528285980224609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Fe2Ni | hard_negative | false | null | 0 | 0.223376 | 0.17856 | true | [
"metallic"
] | null |
mp-1077790 | [
"Fe",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.875,
0.375,
0.125
... | {
"a": 6.909895420074463,
"b": 6.909895420074463,
"c": 6.909895420074463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NbFe2 | hard_negative | false | null | 0 | 0 | -0.134794 | true | [
"metallic"
] | null |
mp-1080249 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.25,
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,
0.875,
0.125
... | {
"a": 12.50298023223877,
"b": 12.50298023223877,
"c": 12.50298023223877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeSe2 | general_inorganic | false | null | 0.996 | 0.550375 | -1.388753 | false | null | null |
mp-1080293 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
0.125,
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": 12.137581825256348,
"b": 12.137581825256348,
"c": 12.137581825256348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeSe2 | general_inorganic | false | null | 1.0033 | 0.096133 | -1.842996 | false | null | null |
mp-1080360 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 96 | 2 | [
[
0.43642371892929077,
0.06357629597187042,
0.9364237189292908
],
[
0.06357629597187042,
0.06357629597187042,
0.5635762810707092
],
[
0.06357629597187042,
0.9364237189292908,
0.43642371892929077
],
[
0.43642371892929077,
0.9364237189292908,
0.0635762959718... | {
"a": 25.613924026489258,
"b": 25.613924026489258,
"c": 25.613924026489258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeSe2 | general_inorganic | false | null | 0.9832 | 0.533065 | -1.406064 | false | null | null |
mp-1080389 | [
"Ti",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 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
],
[
0.875,
0.875,
0.125
... | {
"a": 7.8274760246276855,
"b": 7.8274760246276855,
"c": 7.8274760246276855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrTi2 | hard_negative | false | null | 0 | 0.155248 | 0.155248 | true | [
"metallic"
] | null |
mp-1085 | [
"Os",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 24 | 2 | [
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.875,
0.125,
0.875
... | {
"a": 7.537137031555176,
"b": 7.537137031555176,
"c": 7.537137031555176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | UOs2 | hard_negative | false | null | 0 | 0.001505 | -0.089678 | true | [
"metallic"
] | null |
mp-1095397 | [
"S",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 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
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0... | {
"a": 10.431587219238281,
"b": 10.431587219238281,
"c": 10.431587219238281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SnS2 | general_inorganic | false | null | 1.2026 | 0.003222 | -0.470747 | false | [
"sulfide"
] | null |
mp-1100782 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 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": 8.414690971374512,
"b": 8.414690971374512,
"c": 8.414690971374512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YbMg2 | hard_negative | false | null | 0 | 0 | -0.064806 | true | [
"metallic"
] | null |
mp-1103820 | [
"S",
"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,
16,
16,
16,
16,
16,
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 | [
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[... | {
"a": 10.780996322631836,
"b": 10.780996322631836,
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} | 227 | Zr3S4 | hard_negative | false | null | 0 | 0.287549 | -1.573232 | true | [
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mp-1106356 | [
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} | 227 | AlH3 | general_inorganic | false | null | 3.1107 | 0.010014 | -0.063618 | false | null | null |
mp-1112 | [
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} | 227 | CeCo2 | hard_negative | false | null | 0 | 0 | -0.234195 | true | [
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mp-1120781 | [
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} | 227 | Ni3Se4 | hard_negative | false | null | 0 | 0 | -0.359328 | true | [
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mp-1127 | [
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} | 227 | SmPt2 | hard_negative | false | null | 0 | 0 | -1.066644 | true | [
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mp-11310 | [
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} | 227 | CdNi | hard_negative | false | null | 0 | 0.396051 | 0.395943 | true | [
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mp-11383 | [
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} | 227 | NpFe2 | hard_negative | false | null | 0 | 0.121982 | 0.121982 | true | [
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mp-1147622 | [
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"alpha": 90,
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} | 227 | InS2 | hard_negative | false | null | 0 | 0.868656 | 0.24903 | true | [
"sulfide",
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] | null |
mp-11535 | [
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"alpha": 90,
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} | 227 | NpOs2 | hard_negative | false | null | 0 | 0.194786 | 0.194786 | true | [
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] | null |
mp-11556 | [
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"alpha": 90,
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} | 227 | PuRu2 | hard_negative | false | null | 0 | 0.503132 | 0.503132 | true | [
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] | null |
mp-11644 | [
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20,
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20
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[
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"alpha": 90,
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} | 227 | Li2Ca | hard_negative | true | 16 | 0 | 0.004268 | -0.015074 | true | [
"li",
"metallic"
] | null |
mp-1178760 | [
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} | 227 | W2O7 | hard_negative | false | null | 0 | 0.304385 | -1.643047 | true | [
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mp-1180295 | [
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} | 227 | Na3Si17 | hard_negative | false | null | 0 | 0.022249 | 0.00144 | true | [
"metallic"
] | null |
mp-1181903 | [
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} | 227 | CaO | hard_negative | false | null | 0 | 2.728132 | -0.577887 | true | [
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] | null |
mp-1183430 | [
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"alpha": 90,
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} | 227 | CaMg2 | hard_negative | false | null | 0 | 0 | -0.117498 | true | [
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] | null |
mp-1183802 | [
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"alpha": 90,
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} | 227 | DyMg2 | hard_negative | false | null | 0 | 0.013089 | -0.039202 | true | [
"metallic"
] | null |
mp-1184269 | [
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"alpha": 90,
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} | 227 | ErMg2 | hard_negative | false | null | 0 | 0.004528 | -0.034803 | true | [
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] | null |
mp-1184321 | [
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"alpha": 90,
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} | 227 | EuMg2 | hard_negative | false | null | 0 | 0.00159 | -0.084303 | true | [
"metallic"
] | null |
mp-1184860 | [
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12,
12,
12,
12,
12
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} | 227 | HoMg2 | hard_negative | false | null | 0 | 0.009147 | -0.033608 | true | [
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] | null |
mp-1185705 | [
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28,
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28,
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28,
28,
28,
28,
28,
28,
28
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} | 227 | MgNi2 | hard_negative | false | null | 0 | 0.00417 | -0.206313 | true | [
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mp-1186620 | [
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12,
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12,
12,
12,
12,
12,
12,
12
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} | 227 | PmMg2 | hard_negative | false | null | 0 | 0.020011 | -0.074099 | true | [
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] | null |
mp-1187 | [
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77,
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77,
77,
77,
77
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} | 227 | ThIr2 | hard_negative | false | null | 0 | 0 | -0.890238 | true | [
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] | null |
mp-1187198 | [
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12,
12,
12,
12,
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12
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} | 227 | SrMg2 | hard_negative | false | null | 0 | 0.006025 | -0.084136 | true | [
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mp-1187676 | [
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12,
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12,
12,
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} | 227 | TmMg2 | hard_negative | false | null | 0 | 0 | -0.063339 | true | [
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mp-1187860 | [
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12,
12,
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12,
12,
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} | 227 | YMg2 | hard_negative | false | null | 0 | 0.008699 | -0.054425 | true | [
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mp-1188267 | [
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} | 227 | Bi2O3 | general_inorganic | false | null | 2.5814 | 0.062251 | -1.579476 | false | [
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mp-1189 | [
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} | 227 | PrAl2 | hard_negative | false | null | 0 | 0 | -0.537344 | true | [
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mp-1190626 | [
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} | 227 | Hf2Rh | hard_negative | false | null | 0 | 0 | -0.663607 | true | [
"metallic"
] | null |
mp-1190654 | [
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} | 227 | Hf2Pd | hard_negative | false | null | 0 | 0.084951 | -0.446895 | true | [
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mp-1190841 | [
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} | 227 | Hf2Co | hard_negative | false | null | 0 | 0.07459 | -0.215004 | true | [
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] | null |
mp-1190862 | [
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} | 227 | Sc2Pd | hard_negative | false | null | 0 | 0 | -0.659381 | true | [
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] | null |
mp-1190979 | [
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... | 96 | 2 | [
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... | {
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} | 227 | Sc2Ir | hard_negative | false | null | 0 | 0.034592 | -0.76445 | true | [
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] | null |
mp-1191331 | [
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} | 227 | Ti2Co | hard_negative | false | null | 0 | 0.066803 | -0.204601 | true | [
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mp-1191415 | [
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} | 227 | Hf2Os | hard_negative | false | null | 0 | 0.060074 | -0.503869 | true | [
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] | null |
mp-1191437 | [
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} | 227 | Zr2Co | hard_negative | false | null | 0 | 0.059122 | -0.161187 | true | [
"metallic"
] | null |
mp-1191460 | [
"Mn",
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... | 96 | 2 | [
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} | 227 | HfMn | hard_negative | false | null | 0 | 0.009478 | -0.146135 | true | [
"metallic"
] | null |
mp-1191664 | [
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... | 96 | 2 | [
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} | 227 | Ta5Ni | hard_negative | false | null | 0 | 0.225578 | 0.106337 | true | [
"metallic"
] | null |
mp-1191706 | [
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... | 96 | 2 | [
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... | {
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} | 227 | Zr2Ir | hard_negative | false | null | 0 | 0.04845 | -0.723784 | true | [
"metallic"
] | null |
mp-1191960 | [
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... | 96 | 2 | [
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} | 227 | Zr2Pt | hard_negative | false | null | 0 | 0.01031 | -0.810716 | true | [
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] | null |
mp-1192157 | [
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... | {
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} | 227 | Hf2Mn | hard_negative | false | null | 0 | 0.031559 | -0.072183 | true | [
"metallic"
] | null |
mp-1192216 | [
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... | 96 | 2 | [
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} | 227 | Ti2Fe | hard_negative | false | null | 0 | 0.065683 | -0.21487 | true | [
"metallic"
] | null |
mp-1192264 | [
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... | 96 | 2 | [
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} | 227 | Ti2Cu | hard_negative | false | null | 0 | 0.0926 | -0.020433 | true | [
"metallic"
] | null |
mp-1193506 | [
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} | 227 | Mn6C | hard_negative | false | null | 0 | 0.14347 | 0.127697 | true | [
"metallic"
] | null |
mp-1196998 | [
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"alpha": 90,
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} | 227 | K3Ge17 | hard_negative | false | null | 0.0587 | 0 | -0.081404 | false | null | null |
mp-1201271 | [
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... | 184 | 2 | [
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0.36015176773071... | {
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"alpha": 90,
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} | 227 | HfZn22 | hard_negative | false | null | 0 | 0.008313 | -0.041765 | true | [
"metallic"
] | null |
mp-1207 | [
"Fe",
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26
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"alpha": 90,
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} | 227 | NdFe2 | hard_negative | false | null | 0 | 0.080921 | 0.080921 | true | [
"metallic"
] | null |
mp-1207010 | [
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"alpha": 90,
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} | 227 | HgN2 | general_inorganic | false | null | 0.9169 | 2.721215 | 2.721215 | false | null | null |
mp-1207434 | [
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27
] | 40 | 2 | [
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... | {
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"alpha": 90,
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} | 227 | Zr4Co | hard_negative | false | null | 0 | 0.635151 | 0.502966 | true | [
"metallic"
] | null |
mp-1207438 | [
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23,
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23
] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Zr4V | hard_negative | false | null | 0 | 0.839436 | 0.839436 | true | [
"metallic"
] | null |
mp-1207442 | [
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77,
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77
] | 40 | 2 | [
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[
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0.357454985380... | {
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"alpha": 90,
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} | 227 | Zr4Ir | hard_negative | false | null | 0 | 0.867132 | 0.387597 | true | [
"metallic"
] | null |
mp-1207443 | [
"Cr",
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24
] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Zr4Cr | hard_negative | false | null | 0 | 0.838685 | 0.838685 | true | [
"metallic"
] | null |
mp-1207453 | [
"Zr",
"W"
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40,
40,
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40,
40,
74,
74,
74,
74,
74,
74,
74,
74
] | 40 | 2 | [
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[
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0.355201005935668... | {
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"alpha": 90,
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"gamma": 90
} | 227 | Zr4W | hard_negative | false | null | 0 | 1.116242 | 1.074362 | true | [
"metallic"
] | null |
mp-1207454 | [
"Zr",
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42,
42,
42,
42,
42,
42,
42,
42
] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Zr4Mo | hard_negative | false | null | 0 | 0.951724 | 0.909996 | true | [
"metallic"
] | null |
mp-1207459 | [
"Zn",
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30,
30,
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30,
30,
30
] | 40 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 227 | Zr4Zn | hard_negative | false | null | 0 | 0.728645 | 0.598224 | true | [
"metallic"
] | null |
mp-1207477 | [
"Mn",
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40,
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40,
25,
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25,
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25
] | 40 | 2 | [
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[
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0.13967899978160858,
0.860320985317230... | {
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"alpha": 90,
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} | 227 | Zr4Mn | hard_negative | false | null | 0 | 0.723474 | 0.66725 | true | [
"metallic"
] | null |
mp-1207484 | [
"Fe",
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40,
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40,
26,
26,
26,
26,
26,
26,
26,
26
] | 40 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 227 | Zr4Fe | hard_negative | false | null | 0 | 0.650568 | 0.562994 | true | [
"metallic"
] | null |
mp-1207489 | [
"Ni",
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] | [
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28,
28,
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28,
28,
28,
28
] | 40 | 2 | [
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[
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0.8600760102272... | {
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"alpha": 90,
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} | 227 | Zr4Ni | hard_negative | false | null | 0 | 0.643837 | 0.449998 | true | [
"metallic"
] | null |
mp-1207594 | [
"Yb",
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77
] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Yb4Ir | hard_negative | false | null | 0 | 0.571799 | 0.053154 | true | [
"metallic"
] | null |
mp-1207597 | [
"Al",
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] | [
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13
] | 40 | 2 | [
[
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[
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0.14442932605743408,
0.855570673942565... | {
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"alpha": 90,
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"gamma": 90
} | 227 | Yb4Al | hard_negative | false | null | 0 | 0.700713 | 0.530362 | true | [
"metallic"
] | null |
mp-1207604 | [
"Yb",
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] | [
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70,
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70,
78,
78,
78,
78,
78,
78,
78,
78
] | 40 | 2 | [
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[
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0.8608840703964... | {
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"c": 10.746695518493652,
"alpha": 90,
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} | 227 | Yb4Pt | hard_negative | false | null | 0 | 0.525532 | -0.105737 | true | [
"metallic"
] | null |
mp-1207616 | [
"Rh",
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] | [
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45,
45,
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45
] | 40 | 2 | [
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[
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0.861724674701690... | {
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"c": 10.523428916931152,
"alpha": 90,
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"gamma": 90
} | 227 | Yb4Rh | hard_negative | false | null | 0 | 0.518524 | 0.039768 | true | [
"metallic"
] | null |
mp-1207631 | [
"Co",
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27,
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27
] | 40 | 2 | [
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[
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],
[
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]... | {
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"c": 10.330878257751465,
"alpha": 90,
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"gamma": 90
} | 227 | Yb4Co | hard_negative | false | null | 0 | 0.473181 | 0.353643 | true | [
"metallic"
] | null |
mp-1207762 | [
"Y",
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39,
78,
78,
78,
78,
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78,
78,
78
] | 40 | 2 | [
[
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[
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[
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[
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]... | {
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"alpha": 90,
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"gamma": 90
} | 227 | Y4Pt | hard_negative | false | null | 0 | 0.531133 | -0.080537 | true | [
"metallic"
] | null |
mp-1207772 | [
"Ni",
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] | [
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28,
28,
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28,
28
] | 40 | 2 | [
[
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],
[
0.61362224817276,
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],
[
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],
[
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],
[
0.36... | {
"a": 10.40240478515625,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Yb4Ni | hard_negative | false | null | 0 | 0.475312 | 0.238702 | true | [
"metallic"
] | null |
mp-1207778 | [
"Y",
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] | [
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39,
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39,
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39,
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45,
45,
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45,
45,
45,
45
] | 40 | 2 | [
[
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],
[
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],
[
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],
[
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]... | {
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"c": 10.863628387451172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Y4Rh | hard_negative | false | null | 0 | 0.513088 | 0.13291 | true | [
"metallic"
] | null |
mp-1207779 | [
"Y",
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] | [
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39,
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39,
39,
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39,
77,
77,
77,
77,
77,
77,
77,
77
] | 40 | 2 | [
[
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],
[
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],
[
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],
[
0.13797999918460846,
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0.8620200157165... | {
"a": 10.95461368560791,
"b": 10.95461368560791,
"c": 10.95461368560791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Y4Ir | hard_negative | false | null | 0 | 0.580944 | 0.15146 | true | [
"metallic"
] | null |
mp-1207806 | [
"Al",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
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39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13
] | 40 | 2 | [
[
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],
[
0.6064320206642151,
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],
[
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],
[
0.1435679942369461,
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]... | {
"a": 11.188741683959961,
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"c": 11.188741683959961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Y4Al | hard_negative | false | null | 0 | 0.650638 | 0.448878 | true | [
"metallic"
] | null |
mp-1207883 | [
"Ni",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
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39,
39,
39,
28,
28,
28,
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28,
28,
28,
28
] | 40 | 2 | [
[
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],
[
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],
[
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],
[
0.13678599894046783,
0.13678599894046783,
0.363213986158... | {
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"c": 10.710264205932617,
"alpha": 90,
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"gamma": 90
} | 227 | Y4Ni | hard_negative | false | null | 0 | 0.447692 | 0.281796 | true | [
"metallic"
] | null |
mp-1208 | [
"Al",
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] | [
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68,
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68,
68,
68,
68,
13,
13,
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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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0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.125,
0.125
... | {
"a": 7.774560928344727,
"b": 7.774560928344727,
"c": 7.774560928344727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ErAl2 | hard_negative | false | null | 0 | 0 | -0.572911 | true | [
"metallic"
] | null |
mp-1208002 | [
"Tm",
"Ir"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77,
77,
77,
77,
77
] | 40 | 2 | [
[
0.38846200704574585,
0.8884620070457458,
0.8884620070457458
],
[
0.11153800040483475,
0.11153800040483475,
0.38846200704574585
],
[
0.11153800040483475,
0.8884620070457458,
0.6115379929542542
],
[
0.13846200704574585,
0.13846200704574585,
0.8615379929542... | {
"a": 10.730883598327637,
"b": 10.730883598327637,
"c": 10.730883598327637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Tm4Ir | hard_negative | false | null | 0 | 0.606614 | 0.105003 | true | [
"metallic"
] | null |
mp-1208015 | [
"Al",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
13,
13,
13,
13,
13,
13,
13,
13
] | 40 | 2 | [
[
0.3941340148448944,
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0.894133985042572
],
[
0.10586600005626678,
0.10586600005626678,
0.3941340148448944
],
[
0.10586600005626678,
0.894133985042572,
0.605866014957428
],
[
0.14413399994373322,
0.14413399994373322,
0.855866014957428
]... | {
"a": 11.014754295349121,
"b": 11.014754295349121,
"c": 11.014754295349121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Tm4Al | hard_negative | false | null | 0 | 0.688659 | 0.497758 | true | [
"metallic"
] | null |
mp-1208017 | [
"Tm",
"Pt"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
78,
78,
78,
78,
78,
78,
78,
78
] | 40 | 2 | [
[
0.3897770047187805,
0.8897770047187805,
0.8897770047187805
],
[
0.11022300273180008,
0.11022300273180008,
0.3897770047187805
],
[
0.11022300273180008,
0.8897770047187805,
0.6102229952812195
],
[
0.13977700471878052,
0.13977700471878052,
0.860222995281219... | {
"a": 10.87759780883789,
"b": 10.87759780883789,
"c": 10.87759780883789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Tm4Pt | hard_negative | false | null | 0 | 0.55726 | -0.10414 | true | [
"metallic"
] | null |
mp-1208068 | [
"Rh",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
45,
45,
45,
45,
45,
45,
45,
45
] | 40 | 2 | [
[
0.3884739875793457,
0.8884739875793457,
0.3884739875793457
],
[
0.6115260124206543,
0.1115259975194931,
0.3884739875793457
],
[
0.1115259975194931,
0.8884739875793457,
0.1115259975194931
],
[
0.1384740024805069,
0.1384740024805069,
0.3615260124206543
]... | {
"a": 10.654669761657715,
"b": 10.654669761657715,
"c": 10.654669761657715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Tm4Rh | hard_negative | false | null | 0 | 0.494509 | 0.079711 | true | [
"metallic"
] | null |
mp-1208113 | [
"Os",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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92,
92,
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92,
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92,
92,
92,
92,
92,
92,
92,
76,
76,
76,
76,
76,
76,
76,
76
] | 40 | 2 | [
[
0.4034149944782257,
0.9034150242805481,
0.9034150242805481
],
[
0.0965849980711937,
0.0965849980711937,
0.4034149944782257
],
[
0.0965849980711937,
0.9034150242805481,
0.5965849757194519
],
[
0.1534149944782257,
0.1534149944782257,
0.8465849757194519
]... | {
"a": 9.852432250976562,
"b": 9.852432250976562,
"c": 9.852432250976562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | U4Os | hard_negative | false | null | 0 | 0.819583 | 0.792228 | true | [
"metallic"
] | null |
mp-1208119 | [
"Fe",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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92,
92,
92,
92,
92,
92,
92,
26,
26,
26,
26,
26,
26,
26,
26
] | 40 | 2 | [
[
0.3971099853515625,
0.8971099853515625,
0.8971099853515625
],
[
0.1028899997472763,
0.1028899997472763,
0.3971099853515625
],
[
0.1028899997472763,
0.8971099853515625,
0.6028900146484375
],
[
0.1471100002527237,
0.1471100002527237,
0.8528900146484375
]... | {
"a": 9.487381935119629,
"b": 9.487381935119629,
"c": 9.487381935119629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | U4Fe | hard_negative | false | null | 0 | 0.748918 | 0.718385 | true | [
"metallic"
] | null |
mp-1208139 | [
"Co",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
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69,
69,
69,
69,
69,
69,
69,
27,
27,
27,
27,
27,
27,
27,
27
] | 40 | 2 | [
[
0.38567501306533813,
0.8856750130653381,
0.38567501306533813
],
[
0.6143249869346619,
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0.38567501306533813
],
[
0.11432500183582306,
0.8856750130653381,
0.11432500183582306
],
[
0.13567499816417694,
0.13567499816417694,
0.364324986934... | {
"a": 10.469612121582031,
"b": 10.469612121582031,
"c": 10.469612121582031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Tm4Co | hard_negative | false | null | 0 | 0.410218 | 0.311583 | true | [
"metallic"
] | null |
mp-1208166 | [
"Fe",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
26,
26,
26,
26,
26,
26,
26,
26
] | 40 | 2 | [
[
0.38495099544525146,
0.8849509954452515,
0.38495099544525146
],
[
0.6150490045547485,
0.11504899710416794,
0.38495099544525146
],
[
0.11504899710416794,
0.8849509954452515,
0.11504899710416794
],
[
0.13495099544525146,
0.13495099544525146,
0.365049004554... | {
"a": 10.374726295471191,
"b": 10.374726295471191,
"c": 10.374726295471191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Tm4Fe | hard_negative | false | null | 0 | 0.475726 | 0.433459 | true | [
"metallic"
] | null |
mp-1208177 | [
"Co",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
27,
27
] | 40 | 2 | [
[
0.3992060124874115,
0.8992059826850891,
0.8992059826850891
],
[
0.1007940024137497,
0.1007940024137497,
0.3992060124874115
],
[
0.1007940024137497,
0.8992059826850891,
0.6007940173149109
],
[
0.1492059975862503,
0.1492059975862503,
0.8507940173149109
]... | {
"a": 9.525821685791016,
"b": 9.525821685791016,
"c": 9.525821685791016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | U4Co | hard_negative | false | null | 0 | 0.804804 | 0.743419 | true | [
"metallic"
] | null |
mp-1208216 | [
"Ti",
"Co"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 40 | 2 | [
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
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0.25
],
[
0.5,
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],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.40072101354599,
0.900721... | {
"a": 8.1699800491333,
"b": 8.1699800491333,
"c": 8.1699800491333,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TiCo4 | hard_negative | false | null | 0 | 0.937336 | 0.774494 | true | [
"metallic"
] | null |
mp-1208233 | [
"Al",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
13,
13,
13,
13,
13,
13,
13,
13
] | 40 | 2 | [
[
0.4090369939804077,
0.9090369939804077,
0.4090369939804077
],
[
0.5909630060195923,
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0.4090369939804077
],
[
0.09096299856901169,
0.9090369939804077,
0.09096299856901169
],
[
0.15903699398040771,
0.15903699398040771,
0.340963006019592... | {
"a": 10.172883987426758,
"b": 10.172883987426758,
"c": 10.172883987426758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | U4Al | hard_negative | false | null | 0 | 1.186671 | 1.102749 | true | [
"metallic"
] | null |
mp-1208254 | [
"Ti",
"Co"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27
] | 40 | 2 | [
[
0.3914330005645752,
0.8914330005645752,
0.8914330005645752
],
[
0.1085669994354248,
0.1085669994354248,
0.3914330005645752
],
[
0.1085669994354248,
0.8914330005645752,
0.6085669994354248
],
[
0.1414330005645752,
0.1414330005645752,
0.8585669994354248
]... | {
"a": 8.931178092956543,
"b": 8.931178092956543,
"c": 8.931178092956543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ti4Co | hard_negative | false | null | 0 | 0.66355 | 0.500708 | true | [
"metallic"
] | null |
mp-1208262 | [
"Ru",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
44,
44,
44,
44,
44,
44,
44,
44
] | 40 | 2 | [
[
0.38856399059295654,
0.8885639905929565,
0.8885639905929565
],
[
0.11143600195646286,
0.11143600195646286,
0.38856399059295654
],
[
0.11143600195646286,
0.8885639905929565,
0.6114360094070435
],
[
0.13856400549411774,
0.13856400549411774,
0.8614360094070... | {
"a": 10.967687606811523,
"b": 10.967687606811523,
"c": 10.967687606811523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Th4Ru | hard_negative | false | null | 0 | 0.514306 | 0.231748 | true | [
"metallic"
] | null |
mp-1208281 | [
"Be",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
4,
4,
4,
4,
4,
4,
4,
4
] | 40 | 2 | [
[
0.3923479914665222,
0.8923479914665222,
0.8923479914665222
],
[
0.10765200108289719,
0.10765200108289719,
0.3923479914665222
],
[
0.10765200108289719,
0.8923479914665222,
0.6076520085334778
],
[
0.1423480063676834,
0.1423480063676834,
0.8576520085334778
... | {
"a": 8.867387771606445,
"b": 8.867387771606445,
"c": 8.867387771606445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ti4Be | hard_negative | false | null | 0 | 0.738192 | 0.680057 | true | [
"metallic"
] | null |
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