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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} | {
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} | ScAg2Sn | ABC2 | Ag-Sc-Sn | 967.866619 | 0.650929 | 241.966655 | {
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} | 4 | [
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} | {
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"Pt": 3
} | VPt3 | AB3 | Pt-V | 70.099472 | 15.070358 | 17.524868 | {
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} | [
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} | 3 | [
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} | {
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} | KCN | ABC | C-K-N | 71.155319 | 1.519594 | 23.71844 | {
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} | 4 | [
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} | {
"Co": 3,
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} | Co3I | AB3 | Co-I | 58.903247 | 8.561709 | 14.725812 | {
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} | null | null |
{
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} | 2 | [
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} | {
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} | PuZr | AB | Pu-Zr | 39.793077 | 13.988678 | 19.896538 | {
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} | 3 | [
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} | {
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"Si": 1,
"Ni": 1
} | HfSiNi | ABC | Hf-Ni-Si | 52.930136 | 8.32209 | 17.643379 | {
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} | 22 | [
"Cl",
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"Cl": 4,
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} | {
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"Cl": 2,
"O": 2
} | CoN6(ClO)2 | AB2C2D6 | Cl-Co-N-O | 536.838673 | 1.521091 | 24.401758 | {
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-0.640596
] | {
"partial_charges": [
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1.964464,
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-1.181813,
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-1.181811,
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"bond_order_sums": [
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2.065086,
1.521715,
5.181578,
1.952957,
1.952954,
1.952954,
1.952957,
1.952954,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:33.458992+00:00",
"license": null
} | 5 | [
"Cd",
"O",
"Si"
] | 3 | {
"Cd": 1,
"Si": 1,
"O": 3
} | {
"Cd": 1,
"Si": 1,
"O": 3
} | CdSiO3 | ABC3 | Cd-O-Si | 55.640326 | 5.625467 | 11.128065 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
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0
],
[
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3.4563288324,
0
],
[
-0.8193642331,
0.9163561741,
5.2889782195
... | -56.248959 | [
[
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-0.02982546,
-0.25291599
],
[
1.00739763,
-0.08379988,
-0.44893312
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[
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[
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0.40972128,
-0.10504768
],
[
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]
] | [
-146.42865702,
-93.49066484,
-29.97294266,
10.46755434,
12.80687776,
95.83072782
] | matpes-20240214_1016879_8 | 0.6445 | r2SCAN | null | -4.687873 | [
0.2636121919,
1.1060801739,
0.9345749479,
0.5512497306,
0.3050004103
] | [
10.702593,
0.801025,
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] | [
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1016879",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.857651,
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] | {
"partial_charges": [
1.141924,
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],
"bond_order_sums": [
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],
"spin_moments": [
0,
0,
0,
0,
0
],
"dipoles": [
[
-0.024938,
-0.010179,
-0.032... |
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