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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"Cs": 1,
"Np": 3
} | {
"Cs": 1,
"Np": 3
} | CsNp3 | AB3 | Cs-Np | 119.237625 | 11.752481 | 29.809406 | {
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[
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} | 28 | [
"I",
"Mg",
"O"
] | 3 | {
"Mg": 2,
"I": 2,
"O": 24
} | {
"Mg": 1,
"I": 1,
"O": 12
} | MgIO12 | ABC12 | I-Mg-O | 505.213287 | 2.25608 | 18.043332 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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[
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6.269643... | [
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0.... |
{
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} | 12 | [
"Fe",
"Hf",
"Si"
] | 3 | {
"Hf": 4,
"Fe": 4,
"Si": 4
} | {
"Hf": 1,
"Fe": 1,
"Si": 1
} | HfFeSi | ABC | Fe-Hf-Si | 171.342202 | 10.172847 | 14.278517 | {
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"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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],
"pbc": [
true,... | -103.687689 | [
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[
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... | [
38.20157281,
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0,
0,
0
] | mp-1102314 | 0 | PBE | -0.771815 | -6.099111 | [
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} | [
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4.050417,
4.050416,
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4.631872,
4.63... |
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} | 11 | [
"Ba",
"Mg",
"Mo",
"Ni",
"O"
] | 5 | {
"Ba": 2,
"Mg": 1,
"Ni": 1,
"Mo": 1,
"O": 6
} | {
"Ba": 2,
"Mg": 1,
"Ni": 1,
"Mo": 1,
"O": 6
} | Ba2MgNiMoO6 | ABCD2E6 | Ba-Mg-Mo-Ni-O | 190.510449 | 4.79036 | 17.319132 | {
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"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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7... | -74.454789 | [
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-29.23438415,
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9.66733163,
4.46753516,
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] | mp-2217752 | 0.6222 | PBE | -1.849075 | -5.232507 | [
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} | [
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1.141925,
-0.766022,
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1.848976,... |
{
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} | 5 | [
"O",
"Pd",
"Th"
] | 3 | {
"Th": 1,
"Pd": 1,
"O": 3
} | {
"Th": 1,
"Pd": 1,
"O": 3
} | ThPdO3 | ABC3 | O-Pd-Th | 79.99004 | 8.02257 | 15.998008 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -37.642115 | [
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] | [
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22.17172373,
136.23556997,
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1.4440843173,
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[
-... |
{
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"build_date": "2025-03-20 14:41:09.240598+00:00",
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} | 3 | [
"F",
"O",
"Pr"
] | 3 | {
"Pr": 1,
"O": 1,
"F": 1
} | {
"Pr": 1,
"O": 1,
"F": 1
} | PrOF | ABC | F-O-Pr | 56.714386 | 5.150331 | 18.904795 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
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... | -22.690146 | [
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] | [
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-139.63462513,
9.2384205,
11.12360605,
35.17761507
] | matpes-20240214_36033_4 | 0.2231 | PBE | null | -6.192741 | [
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10.905507,
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} | [
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[
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0.141989... |
{
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"build_date": "2025-03-20 14:41:07.105332+00:00",
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} | 14 | [
"Cr",
"Fe",
"O",
"Tl"
] | 4 | {
"Tl": 1,
"Cr": 2,
"Fe": 1,
"O": 10
} | {
"Tl": 1,
"Cr": 2,
"Fe": 1,
"O": 10
} | TlCr2FeO10 | ABC2D10 | Cr-Fe-O-Tl | 243.175852 | 3.579626 | 17.369704 | {
"crystal_system": "Triclinic",
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0,
... |
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