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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} | 6 | [
"K",
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"Zr": 2
} | {
"K": 2,
"Zr": 1
} | K2Zr | AB2 | K-Zr | 333.541572 | 1.686923 | 55.590262 | {
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{
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} | 14 | [
"Li",
"Ni",
"O",
"Sn"
] | 4 | {
"Li": 2,
"Ni": 2,
"Sn": 2,
"O": 8
} | {
"Li": 1,
"Ni": 1,
"Sn": 1,
"O": 4
} | LiNiSnO4 | ABCD4 | Li-Ni-O-Sn | 174.218656 | 4.734069 | 12.44419 | {
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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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} | null | null |
{
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} | 4 | [
"Mn",
"Sn",
"W"
] | 3 | {
"Mn": 2,
"Sn": 1,
"W": 1
} | {
"Mn": 2,
"Sn": 1,
"W": 1
} | Mn2SnW | ABC2 | Mn-Sn-W | 61.998734 | 11.046188 | 15.499683 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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... | -103.858926 | [
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] | matpes-20240214_22610_56 | 0 | r2SCAN | null | -3.957574 | [
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} | [
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[
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-0.042904... |
{
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} | 3 | [
"Pt",
"Si",
"V"
] | 3 | {
"V": 1,
"Si": 1,
"Pt": 1
} | {
"V": 1,
"Si": 1,
"Pt": 1
} | VSiPt | ABC | Pt-Si-V | 51.212329 | 8.887938 | 17.070776 | {
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... | -74.17462 | [
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} | [
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... |
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} | 4 | [
"Ge",
"La",
"Li"
] | 3 | {
"Li": 1,
"La": 2,
"Ge": 1
} | {
"Li": 1,
"La": 2,
"Ge": 1
} | LiLa2Ge | ABC2 | Ge-La-Li | 2,703.99025 | 0.219477 | 675.997563 | {
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"number": 1,
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[
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21.3854889956... | -73.358085 | [
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} | [
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{
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} | 16 | [
"Al",
"La",
"Mg"
] | 3 | {
"La": 1,
"Mg": 14,
"Al": 1
} | {
"La": 1,
"Mg": 14,
"Al": 1
} | LaMg14Al | ABC14 | Al-La-Mg | 382.355157 | 2.198201 | 23.897197 | {
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} | [
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} | 4 | [
"N"
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"N": 4
} | {
"N": 2
} | N2 | A | N | 20.997943 | 4.430657 | 5.249486 | {
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"Ce": 2,
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} | 5 | [
"Ca",
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"O": 3
} | {
"K": 1,
"Ca": 1,
"O": 3
} | KCaO3 | ABC3 | Ca-K-O | 77.477981 | 2.725655 | 15.495596 | {
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} | 4 | [
"Co",
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"Co": 1,
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} | {
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"Co": 1,
"S": 2
} | MgCoS2 | ABC2 | Co-Mg-S | 66.198203 | 3.696636 | 16.549551 | {
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} | 3 | [
"Sb",
"Y"
] | 2 | {
"Y": 1,
"Sb": 2
} | {
"Y": 1,
"Sb": 2
} | YSb2 | AB2 | Sb-Y | 84.244168 | 6.552455 | 28.081389 | {
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"symbol": "P1",
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... | -71.482854 | [
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[
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{
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} | 2 | [
"Ir",
"Zr"
] | 2 | {
"Zr": 1,
"Ir": 1
} | {
"Zr": 1,
"Ir": 1
} | ZrIr | AB | Ir-Zr | 36.50615 | 12.892755 | 18.253075 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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true,... | -76.851391 | [
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[
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] | [
-35.91199857,
-35.91199857,
-35.91199857,
0,
0,
0
] | mp-11484 | 0 | r2SCAN | -0.871847 | -7.473805 | [
0,
0
] | [
10.273493,
10.726507
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0.00962,
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... |
{
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"build_date": "2025-03-20 14:56:17.681500+00:00",
"license": null
} | 4 | [
"N",
"Rb"
] | 2 | {
"Rb": 1,
"N": 3
} | {
"Rb": 1,
"N": 3
} | RbN3 | AB3 | N-Rb | 71.830211 | 2.947209 | 17.957553 | {
"crystal_system": "Triclinic",
"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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... | -41.862319 | [
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] | [
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19.33898548,
-4.11103683,
-12.54730229,
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] | matpes-20240214_1219567_6 | 4.2749 | r2SCAN | null | -3.852916 | [
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[
0.007978,... |
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