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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} | 14 | [
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"O": 8
} | {
"Sr": 2,
"Pb": 1,
"O": 4
} | Sr2PbO4 | AB2C4 | O-Pb-Sr | 220.442698 | 6.725803 | 15.745907 | {
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3.48... |
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} | 4 | [
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"In": 1,
"Ga": 1
} | {
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"In": 1,
"Ga": 1
} | Sc2InGa | ABC2 | Ga-In-Sc | 192.784468 | 2.363985 | 48.196117 | {
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{
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} | 2 | [
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"As": 1,
"P": 1
} | {
"As": 1,
"P": 1
} | AsP | AB | As-P | 63.20482 | 2.78212 | 31.60241 | {
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"rsquared... |
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} | 5 | [
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"O": 3
} | {
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"Ga": 1,
"O": 3
} | CeGaO3 | ABC3 | Ce-Ga-O | 80.167756 | 5.34066 | 16.033551 | {
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} | 27 | [
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"F"
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} | {
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"Bi": 2,
"F": 17
} | Ba8Bi2F17 | A2B8C17 | Ba-Bi-F | 596.344351 | 5.122282 | 22.086828 | {
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} | 4 | [
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} | {
"Si": 1,
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} | SiHgP2 | ABC2 | Hg-P-Si | 91.552859 | 5.271172 | 22.888215 | {
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} | 5 | [
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} | {
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} | U2I2N | AB2C2 | I-N-U | 206.304905 | 5.987405 | 41.260981 | {
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