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 | [
"C",
"Hf",
"W"
] | 3 | {
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"W": 1,
"C": 2
} | {
"Hf": 1,
"W": 1,
"C": 2
} | HfWC2 | ABC2 | C-Hf-W | 54.654266 | 11.738363 | 13.663567 | {
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"symbol": "P1",
"number": 1,
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} | [
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... |
{
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} | 10 | [
"Al",
"Au",
"Ce",
"Cu"
] | 4 | {
"Ce": 2,
"Al": 6,
"Cu": 1,
"Au": 1
} | {
"Ce": 2,
"Al": 6,
"Cu": 1,
"Au": 1
} | Ce2Al6CuAu | ABC2D6 | Al-Au-Ce-Cu | 196.619714 | 5.934048 | 19.661971 | {
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"symbol": "P4mm",
"number": 99,
"point_group": "4mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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],
"pbc": [
true,
t... | -169.187617 | [
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[
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} | [
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{
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"build_date": "2025-03-20 14:56:48.522654+00:00",
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} | 4 | [
"Ce",
"Li",
"Ru"
] | 3 | {
"Li": 1,
"Ce": 2,
"Ru": 1
} | {
"Li": 1,
"Ce": 2,
"Ru": 1
} | LiCe2Ru | ABC2 | Ce-Li-Ru | 97.079797 | 6.640853 | 24.269949 | {
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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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... | -88.827582 | [
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] | [
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] | matpes-20240214_973561_0 | 0 | r2SCAN | null | -4.082478 | [
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} | [
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[
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... |
{
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} | 2 | [
"Mn",
"V"
] | 2 | {
"Mn": 1,
"V": 1
} | {
"Mn": 1,
"V": 1
} | MnV | AB | Mn-V | 25.780838 | 6.819682 | 12.890419 | {
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... | -27.972372 | [
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} | null | null |
{
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} | 10 | [
"La",
"N",
"O",
"Ti"
] | 4 | {
"La": 2,
"Ti": 2,
"N": 2,
"O": 4
} | {
"La": 1,
"Ti": 1,
"N": 1,
"O": 2
} | LaTiNO2 | ABCD2 | La-N-O-Ti | 159.783549 | 4.838257 | 15.978355 | {
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"symbol": "P1",
"number": 1,
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} | {
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[
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... | -153.233097 | [
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2.01375... |
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} | 8 | [
"Co",
"La",
"Si"
] | 3 | {
"La": 2,
"Co": 2,
"Si": 4
} | {
"La": 1,
"Co": 1,
"Si": 2
} | LaCoSi2 | ABC2 | Co-La-Si | 143.05086 | 5.897105 | 17.881358 | {
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"symbol": "Cmcm",
"number": 63,
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"pbc... | -126.604927 | [
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} | [
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... |
{
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"build_date": "2025-03-20 14:56:35.580119+00:00",
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} | 5 | [
"Fe",
"N",
"Ti"
] | 3 | {
"Ti": 1,
"Fe": 3,
"N": 1
} | {
"Ti": 1,
"Fe": 3,
"N": 1
} | TiFe3N | ABC3 | Fe-N-Ti | 56.208115 | 6.777351 | 11.241623 | {
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"symbol": "P1",
"number": 1,
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} | {
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[
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{
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"Ca",
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} | {
"Ca": 1,
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"F": 6
} | CaUF6 | ABC6 | Ca-F-U | 124.016003 | 5.250072 | 15.502 | {
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} | 20 | [
"F",
"Li",
"V"
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"Li": 6,
"V": 2,
"F": 12
} | {
"Li": 3,
"V": 1,
"F": 6
} | Li3VF6 | AB3C6 | F-Li-V | 263.171717 | 2.344122 | 13.158586 | {
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"symbol": "Cc",
"number": 9,
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} | {
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} | 5 | [
"C",
"Tl",
"Y"
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"Y": 3,
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"C": 1
} | {
"Y": 3,
"Tl": 1,
"C": 1
} | Y3TlC | ABC3 | C-Tl-Y | 139.922888 | 5.733341 | 27.984578 | {
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"symbol": "P1",
"number": 1,
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... | -120.524955 | [
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[
... |
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} | 10 | [
"Ag",
"F",
"Rb",
"Ru"
] | 4 | {
"Rb": 2,
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"F": 6
} | {
"Rb": 2,
"Ag": 1,
"Ru": 1,
"F": 6
} | Rb2AgRuF6 | ABC2D6 | Ag-F-Rb-Ru | 176.319729 | 4.651101 | 17.631973 | {
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"symbol": "Fm-3m",
"number": 225,
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"version": "2.5.0"
} | {
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],
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} | [
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1.1491... |
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} | 6 | [
"Eu",
"In"
] | 2 | {
"Eu": 2,
"In": 4
} | {
"Eu": 1,
"In": 2
} | EuIn2 | AB2 | Eu-In | 170.090377 | 7.450883 | 28.348396 | {
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"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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] | [
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] | mp-636316 | 0 | r2SCAN | -0.648465 | -2.979855 | [
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} | [
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... |
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