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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"Pa": 3
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} | 8 | [
"Cr",
"Mn",
"Ti"
] | 3 | {
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"Mn": 4,
"Cr": 2
} | {
"Ti": 1,
"Mn": 2,
"Cr": 1
} | TiMn2Cr | ABC2 | Cr-Mn-Ti | 962.838278 | 0.723445 | 120.354785 | {
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"number": 1,
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"symprec": 0.1,
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} | {
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} | 5 | [
"In",
"Pb"
] | 2 | {
"In": 4,
"Pb": 1
} | {
"In": 4,
"Pb": 1
} | In4Pb | AB4 | In-Pb | 137.354367 | 8.057281 | 27.470873 | {
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} | {
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13.66... | -146.553541 | [
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} | [
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} | 16 | [
"Nb",
"O",
"Rb",
"Sr"
] | 4 | {
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"Sr": 2,
"Nb": 3,
"O": 10
} | {
"Rb": 1,
"Sr": 2,
"Nb": 3,
"O": 10
} | RbSr2Nb3O10 | AB2C3D10 | Nb-O-Rb-Sr | 245.330497 | 4.734087 | 15.333156 | {
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],
"pbc": [
true,
t... | -225.353646 | [
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0.07562... | [
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} | null | null |
{
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} | 10 | [
"Cr",
"La",
"Nb",
"O"
] | 4 | {
"La": 2,
"Nb": 1,
"Cr": 1,
"O": 6
} | {
"La": 2,
"Nb": 1,
"Cr": 1,
"O": 6
} | La2NbCrO6 | ABC2D6 | Cr-La-Nb-O | 159.237886 | 5.409127 | 15.923789 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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} | {
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[
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... | -163.198705 | [
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} | 4 | [
"B",
"Ga",
"N"
] | 3 | {
"Ga": 1,
"B": 1,
"N": 2
} | {
"Ga": 1,
"B": 1,
"N": 2
} | GaBN2 | ABC2 | B-Ga-N | 33.701487 | 5.348346 | 8.425372 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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... | -37.961904 | [
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} | 8 | [
"Mn",
"Sb",
"Te"
] | 3 | {
"Mn": 4,
"Sb": 2,
"Te": 2
} | {
"Mn": 2,
"Sb": 1,
"Te": 1
} | Mn2SbTe | ABC2 | Mn-Sb-Te | 173.139631 | 6.890688 | 21.642454 | {
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"symbol": "P1",
"number": 1,
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[
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} | 24 | [
"Li",
"Mn",
"O",
"Sn"
] | 4 | {
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"Mn": 4,
"Sn": 2,
"O": 12
} | {
"Li": 3,
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.974787,
1.150139,
0.00346,
0.001483,
-0.393485,
-0.417683,
-0.698825,
-0.619876
] | {
"partial_charges": [
1.706603,
1.707596,
1.525706,
1.473588,
-1.926692,
-2.071225,
-1.229894,
-1.185681
],
"bond_order_sums": [
2.101391,
2.304026,
2.804063,
2.913591,
3.494335,
3.897701,
1.83253,
1.909444
],
"spin_moments": [
0.000004,
... |
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