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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} | 3 | [
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"Bi": 1
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} | 12 | [
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} | {
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"Fe": 4,
"B": 1
} | ErFe4B | ABC4 | B-Er-Fe | 156.062969 | 8.543006 | 13.005247 | {
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} | 8 | [
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} | RuF3 | AB3 | F-Ru | 134.103799 | 3.914482 | 16.762975 | {
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} | 2 | [
"N"
] | 1 | {
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} | {
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} | N2 | A | N | 11.656165 | 3.990793 | 5.828083 | {
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} | 5 | [
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} | {
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"B": 1,
"O": 3
} | TlBO3 | ABC3 | B-O-Tl | 72.135398 | 6.058626 | 14.42708 | {
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} | 4 | [
"Ce",
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"In": 1
} | {
"Ce": 2,
"Zn": 1,
"In": 1
} | Ce2ZnIn | ABC2 | Ce-In-Zn | 142.540688 | 5.364154 | 35.635172 | {
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0.00041... |
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} | 10 | [
"Cd",
"Co",
"O"
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"Cd": 2,
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"O": 6
} | {
"Cd": 1,
"Co": 1,
"O": 3
} | CdCoO3 | ABC3 | Cd-Co-O | 154.468194 | 4.715878 | 15.446819 | {
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