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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} | 4 | [
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} | {
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"Br": 1,
"O": 1
} | Li2BrO | ABC2 | Br-Li-O | 43.449083 | 4.195784 | 10.862271 | {
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} | 2 | [
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} | 5 | [
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} | {
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} | NpTiO3 | ABC3 | Np-O-Ti | 70.783033 | 7.808872 | 14.156607 | {
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} | 5 | [
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} | Np(SiPd)2 | AB2C2 | Np-Pd-Si | 80.170648 | 10.480781 | 16.03413 | {
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} | 8 | [
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} | DyNi | AB | Dy-Ni | 155.5487 | 9.445281 | 19.443588 | {
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} | 4 | [
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} | {
"La": 1,
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"Au": 2
} | LaCdAu2 | ABC2 | Au-Cd-La | 136.455946 | 7.852074 | 34.113987 | {
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