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-974467 | [
"Cl",
"Ru"
] | [
44,
44,
44,
44,
44,
44,
17,
17
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.193419933319092,
"b": 4.193419933319092,
"c": 6.659979820251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ru3Cl | hard_negative | false | null | 0 | 1.142507 | 0.807465 | true | [
"halide",
"metallic"
] | null |
mp-974584 | [
"Re",
"Au"
] | [
75,
75,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.208901882171631,
"b": 4.208901882171631,
"c": 7.739957809448242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ReAu3 | hard_negative | false | null | 0 | 0.655107 | 0.655107 | true | [
"metallic"
] | null |
mp-974613 | [
"P",
"Nd"
] | [
60,
60,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.000179767608643,
"b": 4.000179767608643,
"c": 9.640146255493164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NdP3 | hard_negative | false | null | 0 | 0.505286 | -0.421956 | true | [
"metallic"
] | null |
mp-974616 | [
"Rh",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
45,
45
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.91198992729187,
"b": 3.91198992729187,
"c": 7.856931686401367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pt3Rh | hard_negative | false | null | 0 | 0 | -0.034819 | true | [
"metallic"
] | null |
mp-974738 | [
"K",
"Sr"
] | [
19,
19,
38,
38,
38,
38,
38,
38
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 6.06018590927124,
"b": 6.06018590927124,
"c": 12.691340446472168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | KSr3 | hard_negative | false | null | 0 | 0.09926 | 0.09926 | true | [
"metallic"
] | null |
mp-974745 | [
"Rb",
"Tm"
] | [
37,
37,
37,
37,
37,
37,
69,
69
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.28911018371582,
"b": 6.28911018371582,
"c": 13.218992233276367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Tm | hard_negative | false | null | 0 | 0.635208 | 0.635208 | true | [
"metallic"
] | null |
mp-974751 | [
"Zn",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
30,
30
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.279376029968262,
"b": 6.279376029968262,
"c": 12.635069847106934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Zn | hard_negative | false | null | 0 | 0.20174 | 0.1888 | true | [
"metallic"
] | null |
mp-974758 | [
"Rb",
"Tl"
] | [
37,
37,
37,
37,
37,
37,
81,
81
] | 8 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.211174011230469,
"b": 6.211174011230469,
"c": 12.611556053161621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Tl | hard_negative | false | null | 0 | 0.115327 | 0.063288 | true | [
"metallic"
] | null |
mp-974774 | [
"Rb",
"Tc"
] | [
37,
37,
37,
37,
37,
37,
43,
43
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.164869785308838,
"b": 6.164869785308838,
"c": 11.239294052124023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Tc | hard_negative | false | null | 0 | 1.241443 | 1.241443 | true | [
"metallic"
] | null |
mp-974795 | [
"Ti",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
22,
22
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.402684211730957,
"b": 6.402684211730957,
"c": 12.197400093078613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Ti | hard_negative | false | null | 0 | 0.900219 | 0.900219 | true | [
"metallic"
] | null |
mp-974846 | [
"Rb",
"Os"
] | [
37,
37,
37,
37,
37,
37,
76,
76
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.028225898742676,
"b": 6.028225898742676,
"c": 9.381245613098145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Os | hard_negative | false | null | 0 | 1.412115 | 1.412115 | true | [
"metallic"
] | null |
mp-974856 | [
"Rb",
"Re"
] | [
37,
37,
37,
37,
37,
37,
75,
75
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.043166160583496,
"b": 6.043166160583496,
"c": 11.143877983093262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Re | hard_negative | false | null | 0 | 1.557705 | 1.557705 | true | [
"metallic"
] | null |
mp-974862 | [
"Na",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
11,
11
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.782483100891113,
"b": 6.782483100891113,
"c": 13.421342849731445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Na | hard_negative | false | null | 0 | 0.056405 | 0.056405 | true | [
"metallic"
] | null |
mp-974869 | [
"Rb",
"Nb"
] | [
37,
37,
37,
37,
37,
37,
41,
41
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.285451889038086,
"b": 6.285451889038086,
"c": 11.344965934753418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Nb | hard_negative | false | null | 0 | 1.181302 | 1.181302 | true | [
"metallic"
] | null |
mp-974882 | [
"Rb",
"Mo"
] | [
37,
37,
37,
37,
37,
37,
42,
42
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.429214000701904,
"b": 6.429214000701904,
"c": 11.436216354370117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Mo | hard_negative | false | null | 0 | 1.212482 | 1.212482 | true | [
"metallic"
] | null |
mp-974925 | [
"Y",
"Nd"
] | [
60,
60,
39,
39,
39,
39,
39,
39
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.144991397857666,
"b": 5.144991397857666,
"c": 10.194336891174316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NdY3 | hard_negative | false | null | 0 | 0.073709 | 0.073709 | true | [
"metallic"
] | null |
mp-974940 | [
"Mg",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
12,
12
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.45453405380249,
"b": 6.45453405380249,
"c": 12.375147819519043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Mg | hard_negative | false | null | 0 | 0.195889 | 0.195889 | true | [
"metallic"
] | null |
mp-974959 | [
"Li",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
3,
3
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.566564083099365,
"b": 6.566564083099365,
"c": 12.92125415802002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Li | hard_negative | true | 2 | 0 | 0.147674 | 0.147674 | true | [
"li",
"metallic"
] | null |
mp-974966 | [
"Rb",
"Lu"
] | [
37,
37,
37,
37,
37,
37,
71,
71
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.35687780380249,
"b": 6.35687780380249,
"c": 13.108712196350098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Lu | hard_negative | false | null | 0 | 0.623896 | 0.623896 | true | [
"metallic"
] | null |
mp-974970 | [
"Mn",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
25,
25
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.40876579284668,
"b": 6.40876579284668,
"c": 11.949633598327637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Mn | hard_negative | false | null | 0 | 0.689117 | 0.689117 | true | [
"metallic"
] | null |
mp-974972 | [
"Rb",
"Hf"
] | [
37,
37,
37,
37,
37,
37,
72,
72
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.206089973449707,
"b": 6.206089973449707,
"c": 12.205692291259766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Hf | hard_negative | false | null | 0 | 1.210186 | 1.210186 | true | [
"metallic"
] | null |
mp-974982 | [
"Rb",
"In"
] | [
37,
37,
37,
37,
37,
37,
49,
49
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.319176197052002,
"b": 6.319176197052002,
"c": 11.757060050964355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3In | hard_negative | false | null | 0 | 0.160121 | 0.102853 | true | [
"metallic"
] | null |
mp-974997 | [
"Ge",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
32,
32
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.255690097808838,
"b": 6.255690097808838,
"c": 9.66037368774414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Ge | hard_negative | false | null | 0 | 0.292738 | 0.196879 | true | [
"metallic"
] | null |
mp-975015 | [
"Ga",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
31,
31
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.268653869628906,
"b": 6.268653869628906,
"c": 11.271989822387695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Ga | hard_negative | false | null | 0 | 0.27169 | 0.215421 | true | [
"metallic"
] | null |
mp-975043 | [
"Ca",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
20,
20
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
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0,
0.75
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[
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[
0,
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0.5
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[
0,
0,
0
],
[
0.5,
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]
] | {
"a": 6.596012115478516,
"b": 6.596012115478516,
"c": 13.591513633728027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Ca | hard_negative | false | null | 0 | 0.200656 | 0.200656 | true | [
"metallic"
] | null |
mp-975053 | [
"Rb",
"Ba"
] | [
37,
37,
37,
37,
37,
37,
56,
56
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
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[
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[
0,
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[
0,
0,
0
],
[
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] | {
"a": 6.742918014526367,
"b": 6.742918014526367,
"c": 14.742695808410645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Ba | hard_negative | false | null | 0 | 0.150171 | 0.150171 | true | [
"metallic"
] | null |
mp-975055 | [
"Rb",
"Ac"
] | [
37,
37,
37,
37,
37,
37,
89,
89
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
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0
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[
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[
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[
0,
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[
0,
0,
0
],
[
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] | {
"a": 6.342006206512451,
"b": 6.342006206512451,
"c": 14.261263847351074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Ac | hard_negative | false | null | 0 | 0.483285 | 0.483285 | true | [
"metallic"
] | null |
mp-975056 | [
"Al",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
13,
13
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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0,
0.25
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[
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0.5,
0
],
[
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[
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[
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0.5
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[
0,
0,
0
],
[
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] | {
"a": 6.235367774963379,
"b": 6.235367774963379,
"c": 11.326095581054688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Al | hard_negative | false | null | 0 | 0.359604 | 0.359604 | true | [
"metallic"
] | null |
mp-975222 | [
"Rb",
"Sr"
] | [
37,
37,
38,
38,
38,
38,
38,
38
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
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[
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[
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[
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[
0,
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0.75
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[
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] | {
"a": 6.181297779083252,
"b": 6.181297779083252,
"c": 12.752010345458984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RbSr3 | hard_negative | false | null | 0 | 0.138917 | 0.138917 | true | [
"metallic"
] | null |
mp-975253 | [
"Rb",
"Pr"
] | [
37,
37,
59,
59,
59,
59,
59,
59
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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[
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[
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[
0,
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0.75
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[
0,
0,
0.5
]
] | {
"a": 5.430674076080322,
"b": 5.430674076080322,
"c": 11.058560371398926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RbPr3 | hard_negative | false | null | 0 | 0.513183 | 0.513183 | true | [
"metallic"
] | null |
mp-975298 | [
"Na",
"Rb"
] | [
37,
37,
11,
11,
11,
11,
11,
11
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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[
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[
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[
0,
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[
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0,
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] | {
"a": 6.044174671173096,
"b": 6.044174671173096,
"c": 10.818145751953125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RbNa3 | hard_negative | false | null | 0 | 0.071128 | 0.071128 | true | [
"metallic"
] | null |
mp-975337 | [
"F",
"Rb"
] | [
37,
37,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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0.5
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[
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[
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[
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[
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[
0,
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0.75
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[
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] | {
"a": 4.066726207733154,
"b": 4.066726207733154,
"c": 8.688061714172363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RbF3 | hard_negative | false | null | 0 | 0.35774 | -1.456021 | true | [
"halide",
"metallic"
] | null |
mp-975404 | [
"Ca",
"Rb"
] | [
37,
37,
20,
20,
20,
20,
20,
20
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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0.5
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[
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[
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[
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[
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.82902193069458,
"b": 5.82902193069458,
"c": 11.685811996459961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RbCa3 | hard_negative | false | null | 0 | 0.21135 | 0.21135 | true | [
"metallic"
] | null |
mp-975411 | [
"Br",
"Rb"
] | [
37,
37,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
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0,
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[
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[
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.517134189605713,
"b": 4.517134189605713,
"c": 12.874008178710938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RbBr3 | hard_negative | false | null | 0 | 0 | -1.014657 | true | [
"halide",
"metallic"
] | null |
mp-975452 | [
"Rh",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
45,
45
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
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0,
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[
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
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0.5
]
] | {
"a": 4.160600185394287,
"b": 4.160600185394287,
"c": 9.186039924621582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hg3Rh | hard_negative | false | null | 0 | 0.207168 | 0.194708 | true | [
"metallic"
] | null |
mp-975461 | [
"Sb",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
51,
51
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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0
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[
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[
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[
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[
0,
0,
0
],
[
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0.5
]
] | {
"a": 4.402088165283203,
"b": 4.402088165283203,
"c": 10.833694458007812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hg3Sb | hard_negative | false | null | 0 | 0.106776 | 0.106776 | true | [
"metallic"
] | null |
mp-975509 | [
"Rb",
"Ba"
] | [
37,
37,
56,
56,
56,
56,
56,
56
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
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0,
0.25
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[
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0
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[
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0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 6.405010223388672,
"b": 6.405010223388672,
"c": 13.592944145202637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RbBa3 | hard_negative | false | null | 0 | 0.124393 | 0.124393 | true | [
"metallic"
] | null |
mp-975641 | [
"Cd",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
48,
48
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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[
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0.5,
0
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[
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[
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.933286190032959,
"b": 4.933286190032959,
"c": 10.254901885986328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pr3Cd | hard_negative | false | null | 0 | 0.054997 | -0.125827 | true | [
"metallic"
] | null |
mp-975642 | [
"Cu",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
29,
29
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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[
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0
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[
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0,
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[
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.727695941925049,
"b": 4.727695941925049,
"c": 10.19865608215332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pr3Cu | hard_negative | false | null | 0 | 0.233124 | 0.154554 | true | [
"metallic"
] | null |
mp-975647 | [
"Ag",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
47,
47
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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[
0.5,
0.5,
0
],
[
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0,
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[
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.841296195983887,
"b": 4.841296195983887,
"c": 10.468301773071289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pr3Ag | hard_negative | false | null | 0 | 0.139648 | 0.023751 | true | [
"metallic"
] | null |
mp-975784 | [
"Y",
"Pr"
] | [
59,
59,
39,
39,
39,
39,
39,
39
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
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[
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0
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[
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0,
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],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.163825988769531,
"b": 5.163825988769531,
"c": 10.197908401489258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrY3 | hard_negative | false | null | 0 | 0.077413 | 0.077413 | true | [
"metallic"
] | null |
mp-975794 | [
"Li",
"Be"
] | [
3,
3,
3,
3,
3,
3,
4,
4
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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],
[
0.5,
0.5,
0
],
[
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0,
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[
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],
[
0,
0,
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],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 3.8311259746551514,
"b": 3.8311259746551514,
"c": 7.9599480628967285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Be | hard_negative | true | 6 | 0 | 0.241679 | 0.241679 | true | [
"li",
"metallic"
] | null |
mp-975795 | [
"Pr",
"Tm"
] | [
59,
59,
69,
69,
69,
69,
69,
69
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
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[
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],
[
0.5,
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],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.043830394744873,
"b": 5.043830394744873,
"c": 9.946402549743652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrTm3 | hard_negative | false | null | 0 | 0.059936 | 0.059936 | true | [
"metallic"
] | null |
mp-975812 | [
"Pr",
"Sm"
] | [
59,
59,
62,
62,
62,
62,
62,
62
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
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0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.18678092956543,
"b": 5.18678092956543,
"c": 10.26126480102539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrSm3 | hard_negative | false | null | 0 | 0.026284 | 0.026284 | true | [
"metallic"
] | null |
mp-975868 | [
"Li",
"Al"
] | [
3,
3,
3,
3,
3,
3,
13,
13
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
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0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.903024673461914,
"b": 3.903024673461914,
"c": 8.735306739807129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Al | hard_negative | true | 6 | 0 | 0.059412 | -0.077579 | true | [
"li",
"metallic"
] | null |
mp-975882 | [
"Li",
"Cu"
] | [
3,
3,
3,
3,
3,
3,
29,
29
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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],
[
0.5,
0.5,
0
],
[
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0,
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[
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[
0,
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0.5
],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 4.046755790710449,
"b": 4.046755790710449,
"c": 7.184405326843262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Cu | hard_negative | true | 6 | 0 | 0.059977 | 0.056219 | true | [
"li",
"metallic"
] | null |
mp-975887 | [
"Pr",
"Nd"
] | [
59,
59,
60,
60,
60,
60,
60,
60
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
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[
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[
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],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.240108013153076,
"b": 5.240108013153076,
"c": 10.417874336242676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrNd3 | hard_negative | false | null | 0 | 0.0222 | 0.0222 | true | [
"metallic"
] | null |
mp-975904 | [
"Li",
"Cd"
] | [
3,
3,
3,
3,
3,
3,
48,
48
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.277919292449951,
"b": 4.277919292449951,
"c": 7.922756671905518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Cd | hard_negative | true | 6 | 0 | 0 | -0.181382 | true | [
"li",
"metallic"
] | null |
mp-975906 | [
"Li",
"Al"
] | [
3,
3,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
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0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.003296375274658,
"b": 4.003296375274658,
"c": 7.970208168029785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiAl3 | hard_negative | true | 2 | 0 | 0.026654 | -0.077585 | true | [
"li",
"metallic"
] | null |
mp-975909 | [
"Li",
"Au"
] | [
3,
3,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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[
0.5,
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 3.96876859664917,
"b": 3.96876859664917,
"c": 8.34774112701416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiAu3 | hard_negative | true | 2 | 0 | 0.004237 | -0.37749 | true | [
"li",
"metallic"
] | null |
mp-975912 | [
"H",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
1,
1
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
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0,
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[
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.554042100906372,
"b": 3.554042100906372,
"c": 8.781018257141113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mo3H | hard_negative | false | null | 0 | 0.850179 | 0.850179 | true | [
"metallic"
] | null |
mp-976017 | [
"Li",
"Co"
] | [
3,
3,
3,
3,
3,
3,
27,
27
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
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0,
0.75
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[
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[
0,
0,
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8116979598999023,
"b": 3.8116979598999023,
"c": 7.753119945526123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Co | hard_negative | true | 6 | 0 | 0.328824 | 0.328824 | true | [
"li",
"metallic"
] | null |
mp-976025 | [
"Li",
"Ga"
] | [
3,
3,
3,
3,
3,
3,
31,
31
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
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[
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[
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[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 4.132104396820068,
"b": 4.132104396820068,
"c": 7.350772380828857,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Ga | hard_negative | true | 6 | 0 | 0.033745 | -0.218065 | true | [
"li",
"metallic"
] | null |
mp-976029 | [
"Zr",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
40,
40
] | 8 | 2 | [
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0.5,
0.5,
0
],
[
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[
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[
0,
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0.5
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[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 4.862527370452881,
"b": 4.862527370452881,
"c": 9.697002410888672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ho3Zr | hard_negative | false | null | 0 | 0.085685 | 0.085685 | true | [
"metallic"
] | null |
mp-976047 | [
"Li",
"Hg"
] | [
3,
3,
3,
3,
3,
3,
80,
80
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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[
0.5,
0.5,
0
],
[
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[
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[
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[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 4.20488166809082,
"b": 4.20488166809082,
"c": 7.681538105010986,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Hg | hard_negative | true | 6 | 0 | 0 | -0.295253 | true | [
"li",
"metallic"
] | null |
mp-976053 | [
"Ge",
"Te"
] | [
32,
32,
32,
32,
32,
32,
52,
52
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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[
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0
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[
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[
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[
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[
0,
0,
0
],
[
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] | {
"a": 4.124385833740234,
"b": 4.124385833740234,
"c": 10.735708236694336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ge3Te | hard_negative | false | null | 0 | 0.403857 | 0.386123 | true | [
"metallic"
] | null |
mp-976055 | [
"Li",
"In"
] | [
3,
3,
3,
3,
3,
3,
49,
49
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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[
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0
],
[
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[
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[
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[
0,
0,
0
],
[
0.5,
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]
] | {
"a": 4.161462783813477,
"b": 4.161462783813477,
"c": 8.456157684326172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3In | hard_negative | true | 6 | 0 | 0.01666 | -0.287545 | true | [
"li",
"metallic"
] | null |
mp-976075 | [
"Li",
"Ca"
] | [
3,
3,
3,
3,
3,
3,
20,
20
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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[
0,
0,
0.5
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[
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0,
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[
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[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 4.664886951446533,
"b": 4.664886951446533,
"c": 9.780991554260254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Ca | hard_negative | true | 6 | 0 | 0.060048 | 0.045541 | true | [
"li",
"metallic"
] | null |
mp-976106 | [
"Hf",
"Tl"
] | [
72,
72,
72,
72,
72,
72,
81,
81
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
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[
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[
0,
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0.5
],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 4.303239345550537,
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"c": 9.432502746582031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf3Tl | hard_negative | false | null | 0 | 0 | -0.024141 | true | [
"metallic"
] | null |
mp-976135 | [
"Pr",
"Er"
] | [
59,
59,
68,
68,
68,
68,
68,
68
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
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0,
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[
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[
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0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 5.067404747009277,
"b": 5.067404747009277,
"c": 9.95726490020752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrEr3 | hard_negative | false | null | 0 | 0.066199 | 0.066199 | true | [
"metallic"
] | null |
mp-976150 | [
"Na",
"Al"
] | [
11,
11,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
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0.25
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[
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0,
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[
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],
[
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0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.375442028045654,
"b": 4.375442028045654,
"c": 7.96041202545166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaAl3 | hard_negative | false | null | 0 | 0.187914 | 0.187914 | true | [
"metallic"
] | null |
mp-976263 | [
"Li",
"Nb"
] | [
3,
3,
3,
3,
3,
3,
41,
41
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
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[
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 3.8942439556121826,
"b": 3.8942439556121826,
"c": 9.293707847595215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Nb | hard_negative | true | 6 | 0 | 0.703949 | 0.703949 | true | [
"li",
"metallic"
] | null |
mp-976272 | [
"Li",
"Ca"
] | [
3,
3,
20,
20,
20,
20,
20,
20
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
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[
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],
[
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.1986517906188965,
"b": 5.1986517906188965,
"c": 11.119857788085938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiCa3 | hard_negative | true | 2 | 0 | 0.077402 | 0.070149 | true | [
"li",
"metallic"
] | null |
mp-976281 | [
"Li",
"Pd"
] | [
3,
3,
3,
3,
3,
3,
46,
46
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
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[
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[
0,
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[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 3.9614720344543457,
"b": 3.9614720344543457,
"c": 7.577035903930664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Pd | hard_negative | true | 6 | 0 | 0.002971 | -0.275359 | true | [
"li",
"metallic"
] | null |
mp-976322 | [
"Li",
"Pt"
] | [
3,
3,
3,
3,
3,
3,
78,
78
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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[
0.5,
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0
],
[
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[
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],
[
0,
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[
0,
0,
0
],
[
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]
] | {
"a": 3.9285500049591064,
"b": 3.9285500049591064,
"c": 7.280595779418945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Pt | hard_negative | true | 6 | 0 | 0.004037 | -0.453104 | true | [
"li",
"metallic"
] | null |
mp-976355 | [
"Si",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
14,
14
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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[
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0
],
[
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[
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[
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[
0,
0,
0
],
[
0.5,
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]
] | {
"a": 4.389133930206299,
"b": 4.389133930206299,
"c": 9.915446281433105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Lu3Si | hard_negative | false | null | 0 | 0.24223 | -0.28109 | true | [
"metallic"
] | null |
mp-976357 | [
"Sn",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
50,
50
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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[
0.5,
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0
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[
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[
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[
0,
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],
[
0,
0,
0
],
[
0.5,
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]
] | {
"a": 4.569640159606934,
"b": 4.569640159606934,
"c": 10.24738597869873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Lu3Sn | hard_negative | false | null | 0 | 0.079137 | -0.437931 | true | [
"metallic"
] | null |
mp-976365 | [
"Nd",
"Au"
] | [
60,
60,
60,
60,
60,
60,
79,
79
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
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[
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[
0,
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],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 4.700585842132568,
"b": 4.700585842132568,
"c": 10.441264152526855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Au | hard_negative | false | null | 0 | 0.206785 | -0.207432 | true | [
"metallic"
] | null |
mp-976404 | [
"F",
"Na"
] | [
11,
11,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.25
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[
0.5,
0,
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[
0,
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[
0.5,
0,
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],
[
0,
0.5,
0.75
],
[
0.5,
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0
]
] | {
"a": 3.254721164703369,
"b": 3.254721164703369,
"c": 8.030776023864746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaF3 | hard_negative | false | null | 0 | 0.23796 | -1.242326 | true | [
"halide",
"metallic"
] | null |
mp-976407 | [
"Li",
"Ac"
] | [
3,
3,
3,
3,
3,
3,
89,
89
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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],
[
0.5,
0.5,
0
],
[
0.5,
0,
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[
0,
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],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.780683994293213,
"b": 4.780683994293213,
"c": 9.848172187805176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Ac | hard_negative | true | 6 | 0 | 0.180627 | 0.180627 | true | [
"li",
"metallic"
] | null |
mp-976408 | [
"Li",
"Ag"
] | [
3,
3,
3,
3,
3,
3,
47,
47
] | 8 | 2 | [
[
0.5,
0,
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],
[
0,
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[
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[
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[
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[
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[
0,
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[
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]
] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Ag | hard_negative | true | 6 | 0 | 0.001315 | -0.12103 | true | [
"li",
"metallic"
] | null |
mp-976410 | [
"Cr",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
24,
24
] | 8 | 2 | [
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0.5,
0.25
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[
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"a": 4.84309196472168,
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"alpha": 90,
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} | 139 | Nd3Cr | hard_negative | false | null | 0 | 0.36672 | 0.36672 | true | [
"metallic"
] | null |
mp-976414 | [
"Li",
"Zn"
] | [
3,
3,
3,
3,
3,
3,
30,
30
] | 8 | 2 | [
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[
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[
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"alpha": 90,
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"gamma": 90
} | 139 | Li3Zn | hard_negative | true | 6 | 0 | 0.025023 | -0.08503 | true | [
"li",
"metallic"
] | null |
mp-976417 | [
"Nd",
"Hg"
] | [
60,
60,
60,
60,
60,
60,
80,
80
] | 8 | 2 | [
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"alpha": 90,
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} | 139 | Nd3Hg | hard_negative | false | null | 0 | 0.080782 | -0.234366 | true | [
"metallic"
] | null |
mp-976418 | [
"Nd",
"Ho"
] | [
60,
60,
60,
60,
60,
60,
67,
67
] | 8 | 2 | [
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"alpha": 90,
"beta": 90,
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} | 139 | Nd3Ho | hard_negative | false | null | 0 | 0.028584 | 0.028584 | true | [
"metallic"
] | null |
mp-976419 | [
"Hf",
"Bi"
] | [
72,
72,
72,
72,
72,
72,
83,
83
] | 8 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 139 | Hf3Bi | hard_negative | false | null | 0 | 0.074604 | -0.070509 | true | [
"metallic"
] | null |
mp-976421 | [
"Mg",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
12,
12
] | 8 | 2 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | Nd3Mg | hard_negative | false | null | 0 | 0.053625 | 0.006732 | true | [
"metallic"
] | null |
mp-976422 | [
"C",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
6,
6
] | 8 | 2 | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf3C | hard_negative | false | null | 0 | 1.323732 | 0.762284 | true | [
"metallic"
] | null |
mp-976423 | [
"Pd",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
46,
46
] | 8 | 2 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Pd | hard_negative | false | null | 0 | 0.2792 | -0.131875 | true | [
"metallic"
] | null |
mp-976742 | [
"Mg",
"Pa"
] | [
12,
12,
91,
91,
91,
91,
91,
91
] | 8 | 2 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgPa3 | hard_negative | false | null | 0 | 0.199469 | 0.199469 | true | [
"metallic"
] | null |
mp-976762 | [
"Ni",
"Ag"
] | [
28,
28,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
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0
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NiAg3 | hard_negative | false | null | 0 | 0.184967 | 0.184967 | true | [
"metallic"
] | null |
mp-976765 | [
"Na",
"Au"
] | [
11,
11,
11,
11,
11,
11,
79,
79
] | 8 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 139 | Na3Au | hard_negative | false | null | 0 | 0.043377 | -0.179612 | true | [
"metallic"
] | null |
mp-976768 | [
"Na",
"Mg"
] | [
11,
11,
12,
12,
12,
12,
12,
12
] | 8 | 2 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaMg3 | hard_negative | false | null | 0 | 0.113088 | 0.113088 | true | [
"metallic"
] | null |
mp-976774 | [
"Ni",
"Ge"
] | [
28,
28,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
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0
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] | {
"a": 4.107508182525635,
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"alpha": 90,
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"gamma": 90
} | 139 | NiGe3 | hard_negative | false | null | 0 | 0.413276 | 0.280399 | true | [
"metallic"
] | null |
mp-976809 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
16,
16
] | 8 | 2 | [
[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | Ni3S | hard_negative | false | null | 0 | 0.378432 | 0.021275 | true | [
"sulfide",
"metallic"
] | null |
mp-976818 | [
"Ni",
"Au"
] | [
28,
28,
28,
28,
28,
28,
79,
79
] | 8 | 2 | [
[
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] | {
"a": 3.673736095428467,
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"alpha": 90,
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"gamma": 90
} | 139 | Ni3Au | hard_negative | false | null | 0 | 0.097467 | 0.097467 | true | [
"metallic"
] | null |
mp-976824 | [
"Mg",
"Pb"
] | [
12,
12,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgPb3 | hard_negative | false | null | 0 | 0.034439 | 0.020799 | true | [
"metallic"
] | null |
mp-976870 | [
"Na",
"Ni"
] | [
11,
11,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
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0
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[
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] | {
"a": 3.7343199253082275,
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"c": 7.312798023223877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaNi3 | hard_negative | false | null | 0 | 0.517467 | 0.517467 | true | [
"metallic"
] | null |
mp-976971 | [
"Na",
"Pd"
] | [
11,
11,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | NaPd3 | hard_negative | false | null | 0 | 0.000253 | 0.000253 | true | [
"metallic"
] | null |
mp-977057 | [
"As",
"Np"
] | [
93,
93,
33,
33,
33,
33,
33,
33
] | 8 | 2 | [
[
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0
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[
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] | {
"a": 4.040071964263916,
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"alpha": 90,
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"gamma": 90
} | 139 | NpAs3 | hard_negative | false | null | 0 | 0.090927 | -0.612199 | true | [
"metallic"
] | null |
mp-977128 | [
"Na",
"Ru"
] | [
11,
11,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
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0
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[
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] | {
"a": 3.873284101486206,
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"alpha": 90,
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"gamma": 90
} | 139 | NaRu3 | hard_negative | false | null | 0 | 0.817024 | 0.817024 | true | [
"metallic"
] | null |
mp-977145 | [
"P",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
15,
15
] | 8 | 2 | [
[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | Ho3P | hard_negative | false | null | 0 | 0.48146 | -0.444354 | true | [
"metallic"
] | null |
mp-977155 | [
"Fe",
"Np"
] | [
93,
93,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
[
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0
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[
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] | {
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"alpha": 90,
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} | 139 | NpFe3 | hard_negative | false | null | 0 | 0.200274 | 0.200274 | true | [
"metallic"
] | null |
mp-977194 | [
"Be",
"Na"
] | [
11,
11,
11,
11,
11,
11,
4,
4
] | 8 | 2 | [
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[
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[
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[
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[
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[
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[
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] | {
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"c": 9.473471641540527,
"alpha": 90,
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"gamma": 90
} | 139 | Na3Be | hard_negative | false | null | 0 | 0.53124 | 0.53124 | true | [
"metallic"
] | null |
mp-977230 | [
"Li",
"Tc"
] | [
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3,
3,
3,
3,
3,
43,
43
] | 8 | 2 | [
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[
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[
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0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.750339984893799,
"b": 3.750339984893799,
"c": 8.311074256896973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Tc | hard_negative | true | 6 | 0 | 0.624328 | 0.624328 | true | [
"li",
"metallic"
] | null |
mp-977264 | [
"Mg",
"Pm"
] | [
61,
61,
61,
61,
12,
12
] | 6 | 2 | [
[
0,
0,
0.844792902469635
],
[
0,
0,
0.15520712733268738
],
[
0.5,
0.5,
0.3447928726673126
],
[
0.5,
0.5,
0.655207097530365
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.8314201831817627,
"b": 3.8314201831817627,
"c": 12.703262329101562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pm2Mg | hard_negative | false | null | 0 | 0.017991 | -0.042059 | true | [
"metallic"
] | null |
mp-977314 | [
"Na",
"Lu"
] | [
11,
11,
71,
71,
71,
71,
71,
71
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.8112664222717285,
"b": 4.8112664222717285,
"c": 10.456348419189453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaLu3 | hard_negative | false | null | 0 | 0.340443 | 0.340443 | true | [
"metallic"
] | null |
mp-977366 | [
"Sb",
"Np"
] | [
93,
93,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.461372375488281,
"b": 4.461372375488281,
"c": 10.79616641998291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NpSb3 | hard_negative | false | null | 0 | 0 | -0.292754 | true | [
"metallic"
] | null |
mp-977385 | [
"H",
"Np"
] | [
93,
93,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.4327166080474854,
"b": 3.4327166080474854,
"c": 6.229922294616699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NpH3 | hard_negative | false | null | 0 | 0 | -0.573974 | true | [
"metallic"
] | null |
mp-977403 | [
"Na",
"Tl"
] | [
11,
11,
11,
11,
11,
11,
81,
81
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.889407157897949,
"b": 4.889407157897949,
"c": 9.817874908447266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Tl | hard_negative | false | null | 0 | 0.009274 | -0.09414 | true | [
"metallic"
] | null |
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