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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"Se": 1
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"Au": 1,
"Se": 1
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} | 2 | [
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"N": 1
} | {
"Mo": 1,
"N": 1
} | MoN | AB | Mo-N | 23.558055 | 7.749825 | 11.779027 | {
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} | {
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"rsquared_m... |
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} | 4 | [
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"In": 2,
"Pb": 1
} | {
"Tl": 1,
"In": 2,
"Pb": 1
} | TlIn2Pb | ABC2 | In-Pb-Tl | 122.451162 | 8.695464 | 30.612791 | {
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} | [
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} | 18 | [
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"P": 6
} | {
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"Cr": 5,
"P": 3
} | ZrCr5P3 | AB3C5 | Cr-P-Zr | 249.890533 | 5.90249 | 13.882807 | {
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} | 20 | [
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} | {
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"O": 2
} | ScV2O2 | AB2C2 | O-Sc-V | 322.063234 | 3.688307 | 16.103162 | {
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} | 8 | [
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} | {
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} | 4 | [
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"Pd": 1
} | TePd | AB | Pd-Te | 369.924753 | 2.100964 | 92.481188 | {
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} | {
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} | CoRe3 | AB3 | Co-Re | 143.048137 | 14.337452 | 17.881017 | {
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