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 | [
"C",
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"Ho": 1,
"C": 4
} | {
"Dy": 1,
"Ho": 1,
"C": 4
} | DyHoC4 | ABC4 | C-Dy-Ho | 82.599719 | 7.548304 | 13.76662 | {
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true,
... | -52.336773 | [
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} | [
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{
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} | 5 | [
"Fe",
"Ge",
"U"
] | 3 | {
"U": 1,
"Fe": 2,
"Ge": 2
} | {
"U": 1,
"Fe": 2,
"Ge": 2
} | U(FeGe)2 | AB2C2 | Fe-Ge-U | 80.636935 | 10.193406 | 16.127387 | {
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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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... | -34.980723 | [
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} | [
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[
... |
{
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"build_date": "2025-03-20 14:41:26.271276+00:00",
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} | 4 | [
"Cl",
"Pt"
] | 2 | {
"Pt": 3,
"Cl": 1
} | {
"Pt": 3,
"Cl": 1
} | Pt3Cl | AB3 | Cl-Pt | 91.727248 | 11.236627 | 22.931812 | {
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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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... | -18.255317 | [
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] | [
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33.27674837,
42.73326624,
-32.99148401,
-6.97834186,
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] | matpes-20240214_1186783_15 | 0 | PBE | null | -4.122424 | [
0.482151358,
1.1977404088,
0.7612231764,
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"md_pressure": 1,
"md_step": 19,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 3 | [
"O",
"Pr"
] | 2 | {
"Pr": 1,
"O": 2
} | {
"Pr": 1,
"O": 2
} | PrO2 | AB2 | O-Pr | 43.658623 | 6.576431 | 14.552874 | {
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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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... | -23.314594 | [
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55.69353778,
25.30560311,
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] | matpes-20240214_1302_11 | 0 | PBE | null | -6.031237 | [
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10.887998,
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} | [
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[
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0.099... |
{
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} | 28 | [
"Br",
"C",
"Cl",
"F",
"H"
] | 5 | {
"H": 12,
"C": 4,
"Br": 4,
"Cl": 4,
"F": 4
} | {
"H": 3,
"C": 1,
"Br": 1,
"Cl": 1,
"F": 1
} | H3CBrClF | ABCDE3 | Br-C-Cl-F-H | 521.526872 | 1.902627 | 18.62596 | {
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"symbol": "P1",
"number": 1,
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[
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... | -107.673301 | [
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[
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0.27825... | [
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-31.27501577,
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] | matpes-20240214_1194166_1 | 2.0449 | PBE | null | -3.054386 | [
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{
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} | 4 | [
"Rb",
"Ta"
] | 2 | {
"Rb": 3,
"Ta": 1
} | {
"Rb": 3,
"Ta": 1
} | Rb3Ta | AB3 | Rb-Ta | 167.14786 | 4.344889 | 41.786965 | {
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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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... | -8.70036 | [
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] | [
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-5.22886039,
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] | matpes-20240214_1186870_21 | 0 | PBE | null | -1.162152 | [
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} | [
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} | 3 | [
"Eu",
"Ge",
"Zn"
] | 3 | {
"Eu": 1,
"Zn": 1,
"Ge": 1
} | {
"Eu": 1,
"Zn": 1,
"Ge": 1
} | EuZnGe | ABC | Eu-Ge-Zn | 70.835281 | 6.79856 | 23.61176 | {
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"symbol": "P1",
"number": 1,
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[
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... | -17.745737 | [
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] | matpes-20240214_1009504_3 | 0 | PBE | null | -2.489815 | [
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[
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0.0149... |
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"license": null
} | 2 | [
"Au",
"Pd"
] | 2 | {
"Pd": 1,
"Au": 1
} | {
"Pd": 1,
"Au": 1
} | PdAu | AB | Au-Pd | 34.466261 | 14.616765 | 17.233131 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9521664366,
0,
0
],
[
4.1082906659,
2.7900994927,
0
],
[
4.0915604187,
1.2524664933,
2.4944755649
... | -8.504411 | [
[
0.2498792,
0.11168412,
-0.2714494
],
[
-0.2498792,
-0.11168412,
0.2714494
]
] | [
-25.05379627,
-51.9527331,
-56.73929038,
-0.8623766,
-3.91264453,
6.20312996
] | matpes-20240214_1219920_1 | 0 | PBE | null | -3.422204 | [
0.3854837662,
0.3854837662
] | [
9.957144,
11.042856
] | [
0.000213,
0.000102
] | {
"original_mp_id": "mp-1219920",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 1,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.077536,
-0.077536
] | {
"partial_charges": [
0.054969,
-0.054969
],
"bond_order_sums": [
3.012952,
3.56928
],
"spin_moments": [
0.000139,
0.000176
],
"dipoles": [
[
0.004437,
0.00225,
-0.007097
],
[
-0.004997,
-0.002718,
0.007173
]
],
"rsquared_mom... |
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