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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} | 6 | [
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} | 3 | [
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} | VSbRh | ABC | Rh-Sb-V | 56.293682 | 8.129797 | 18.764561 | {
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} | [
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} | 11 | [
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} | {
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"O": 6
} | Fe(Si2O3)2 | AB4C6 | Fe-O-Si | 231.79111 | 1.892596 | 21.071919 | {
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} | 4 | [
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} | {
"Lu": 1,
"Ru": 3
} | LuRu3 | AB3 | Lu-Ru | 82.842503 | 9.584833 | 20.710626 | {
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} | 13 | [
"Li",
"O",
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"O": 6
} | {
"Li": 6,
"Te": 1,
"O": 6
} | Li6TeO6 | AB6C6 | Li-O-Te | 131.763906 | 3.342686 | 10.135685 | {
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} | 4 | [
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"Te": 2
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