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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} | 2 | [
"Cr",
"Pd"
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"Cr": 1,
"Pd": 1
} | {
"Cr": 1,
"Pd": 1
} | CrPd | AB | Cr-Pd | 29.968783 | 8.777671 | 14.984392 | {
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"symbol": "P1",
"number": 1,
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... | -36.956347 | [
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[
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"rsquared_mo... |
{
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} | 4 | [
"C",
"Hf",
"W"
] | 3 | {
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"W": 1,
"C": 2
} | {
"Hf": 1,
"W": 1,
"C": 2
} | HfWC2 | ABC2 | C-Hf-W | 55.926144 | 11.471408 | 13.981536 | {
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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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[
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... | -112.43947 | [
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"md_pressure": 1,
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} | [
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"dipoles": [
[
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-0.172286... |
{
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} | 2 | [
"As",
"Yb"
] | 2 | {
"Yb": 1,
"As": 1
} | {
"Yb": 1,
"As": 1
} | YbAs | AB | As-Yb | 66.415858 | 6.199572 | 33.207929 | {
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"symbol": "P1",
"number": 1,
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} | {
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[
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... | -51.592166 | [
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"md_step": 11,
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} | [
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[
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],
"rsquared_... |
{
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} | 4 | [
"Ge",
"Hg",
"Sr"
] | 3 | {
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"Hg": 1,
"Ge": 1
} | {
"Sr": 2,
"Hg": 1,
"Ge": 1
} | Sr2HgGe | ABC2 | Ge-Hg-Sr | 2,835.065852 | 0.262675 | 708.766463 | {
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} | {
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[
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... | -94.17488 | [
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] | [
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] | matpes-20240214_1095972_21 | 0 | r2SCAN | null | -2.161782 | [
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} | [
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[
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... |
{
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} | 10 | [
"Fe",
"P"
] | 2 | {
"Fe": 2,
"P": 8
} | {
"Fe": 1,
"P": 4
} | FeP4 | AB4 | Fe-P | 150.176709 | 3.974856 | 15.017671 | {
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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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... | -95.203063 | [
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[
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2.27477399... | [
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] | matpes-20240214_568328_16 | 0 | r2SCAN | null | -3.103255 | [
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3.649633... |
{
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} | 3 | [
"Ir",
"Os",
"Ru"
] | 3 | {
"Ir": 1,
"Os": 1,
"Ru": 1
} | {
"Ir": 1,
"Os": 1,
"Ru": 1
} | IrOsRu | ABC | Ir-Os-Ru | 43.449353 | 18.478961 | 14.483118 | {
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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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... | -128.950983 | [
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] | matpes-20240214_1223662_0 | 0 | r2SCAN | null | -6.824492 | [
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} | [
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[
-0.00785,
0.00381... |
{
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"build_date": "2025-03-20 14:56:45.059630+00:00",
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} | 3 | [
"Mo",
"U"
] | 2 | {
"U": 2,
"Mo": 1
} | {
"U": 2,
"Mo": 1
} | U2Mo | AB2 | Mo-U | 59.343086 | 16.005651 | 19.781029 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
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... | -184.319109 | [
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[
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] | [
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94.38340441,
28.57066481,
65.02457813,
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] | matpes-20240214_30789_78 | 0 | r2SCAN | null | -5.05805 | [
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} | null | null |
{
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} | 20 | [
"Eu",
"Na",
"O",
"Ti"
] | 4 | {
"Na": 2,
"Eu": 2,
"Ti": 4,
"O": 12
} | {
"Na": 1,
"Eu": 1,
"Ti": 2,
"O": 6
} | NaEuTi2O6 | ABC2D6 | Eu-Na-O-Ti | 231.884667 | 5.251692 | 11.594233 | {
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"symbol": "Pmn2_1",
"number": 31,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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],
[
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],
"pbc": [
true,
true... | -272.892031 | [
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[
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] | {
"partial_charges": [
0.97305,
0.97305,
0.97305,
0.97305,
1.930766,
1.930766,
1.930766,
1.930766,
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-0.... |
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