builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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"Pb": 1
} | {
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"In": 1,
"Pb": 1
} | Li2InPb | ABC2 | In-Li-Pb | 188.057225 | 2.965986 | 47.014306 | {
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} | 18 | [
"Fe",
"K",
"Nd",
"O"
] | 4 | {
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"Nd": 1,
"Fe": 4,
"O": 12
} | {
"K": 1,
"Nd": 1,
"Fe": 4,
"O": 12
} | KNd(FeO3)4 | ABC4D12 | Fe-K-Nd-O | 225.074251 | 4.417149 | 12.504125 | {
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} | null | null |
{
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} | 12 | [
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] | 3 | {
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"Al": 2
} | {
"Ce": 2,
"Mn": 3,
"Al": 1
} | Ce2Mn3Al | AB2C3 | Al-Ce-Mn | 230.698724 | 6.795186 | 19.224894 | {
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4.14... |
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} | 3 | [
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"Ga": 2
} | {
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"Ga": 2
} | PuGa2 | AB2 | Ga-Pu | 65.420774 | 9.732796 | 21.806925 | {
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0.247828... |
{
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} | 32 | [
"Mn",
"Tl"
] | 2 | {
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"Tl": 8
} | {
"Mn": 3,
"Tl": 1
} | Mn3Tl | AB3 | Mn-Tl | 625.711253 | 7.838335 | 19.553477 | {
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} | 17 | [
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"Sb"
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} | {
"La": 1,
"Fe": 4,
"Sb": 12
} | La(FeSb3)4 | AB4C12 | Fe-La-Sb | 405.333403 | 7.469989 | 23.843141 | {
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