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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} | 5 | [
"N",
"Ni",
"V"
] | 3 | {
"V": 2,
"Ni": 1,
"N": 2
} | {
"V": 2,
"Ni": 1,
"N": 2
} | V2NiN2 | AB2C2 | N-Ni-V | 51.296547 | 6.104909 | 10.259309 | {
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"symbol": "P1",
"number": 1,
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[
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... | -41.530533 | [
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} | [
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0.000603,
0.000477,
0.002778,
0.000173,
0.000177
],
"dipoles": [
[
0.00... |
{
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} | 4 | [
"F",
"Pt"
] | 2 | {
"Pt": 3,
"F": 1
} | {
"Pt": 3,
"F": 1
} | Pt3F | AB3 | F-Pt | 65.282591 | 15.369816 | 16.320648 | {
"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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... | -20.082603 | [
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27.42229429,
26.98719749,
2.25420192,
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] | matpes-20240214_1100763_19 | 0 | PBE | null | -4.534331 | [
1.0651060611,
0.9875745277,
0.6466138406,
0.3400281464
] | [
9.756019,
9.724244,
9.943111,
7.576626
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0.000165
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"md_pressure": 1,
"md_step": 25,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.146694,
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0.024812,
-0.33654
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0.192453,
0.226664,
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],
"dipoles": [
[
-0.008638,
-0.032723,
-0.2074... |
{
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} | 28 | [
"Mg",
"Se",
"Tb"
] | 3 | {
"Tb": 8,
"Mg": 4,
"Se": 16
} | {
"Tb": 2,
"Mg": 1,
"Se": 4
} | Tb2MgSe4 | AB2C4 | Mg-Se-Tb | 758.783653 | 5.75989 | 27.099416 | {
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"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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0
],
[
0,
0,
14.252889
]
],
"pbc": [
true,
... | -154.052412 | [
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[
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],
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0,
0,
0
] | mp-1232286 | 0.0777 | PBE | -0.563981 | -3.207942 | [
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0.1138511555... | [
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7.134191,
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7.057557,
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7.057557,
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} | [
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0.45133,
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-0.448081,
-0.461419,
-0.461419,
-0.461419,
-0.461419,
-0.412165,
-0.4121... | {
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1.460923,
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1.452913,
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{
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} | 5 | [
"Bi",
"O",
"Re"
] | 3 | {
"Re": 1,
"Bi": 1,
"O": 3
} | {
"Re": 1,
"Bi": 1,
"O": 3
} | ReBiO3 | ABC3 | Bi-O-Re | 145.76205 | 5.048824 | 29.15241 | {
"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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0
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[
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5.0855272808
... | -33.511958 | [
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[
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] | [
28.61267083,
53.02116737,
68.68670119,
31.55066887,
-7.59459624,
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] | matpes-20240214_974581_12 | 0 | PBE | null | -4.582449 | [
2.4865530573,
2.6111515523,
1.6122590668,
1.0197103347,
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10.999612,
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0.052139,
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"md_pressure": 1,
"md_step": 55,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
-0.... |
{
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} | 2 | [
"Ir",
"Sc"
] | 2 | {
"Sc": 1,
"Ir": 1
} | {
"Sc": 1,
"Ir": 1
} | ScIr | AB | Ir-Sc | 36.443955 | 10.80659 | 18.221978 | {
"crystal_system": "Monoclinic",
"symbol": "C2",
"number": 5,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -16.08534 | [
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],
[
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] | [
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46.17654659,
-89.95916719,
-12.46639923,
91.26506923
] | matpes-20240214_1129_28 | 0 | PBE | null | -6.263868 | [
1.0887156824,
1.0887156824
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9.536116,
10.463884
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} | [
0.055718,
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[
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],
"rsquared_mom... |
{
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"build_date": "2025-03-20 14:42:03.837751+00:00",
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} | 22 | [
"Fe",
"O",
"Rb",
"Se"
] | 4 | {
"Rb": 2,
"Fe": 2,
"Se": 4,
"O": 14
} | {
"Rb": 1,
"Fe": 1,
"Se": 2,
"O": 7
} | RbFeSe2O7 | ABC2D7 | Fe-O-Rb-Se | 369.200701 | 3.699133 | 16.78185 | {
"crystal_system": "Trigonal",
"symbol": "R-3m",
"number": 166,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0
],
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],
[
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],
"pbc":... | -124.912894 | [
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0,
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0
],
[
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0
],
[
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[
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... | [
0.94677874,
0.5488703,
0.55403315,
0,
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0
] | mp-703253 | 0.7829 | PBE | -1.053461 | -4.235764 | [
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0,
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0.149472326,
0.149472326,
0.131333579,
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} | [
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} | 4 | [
"Au",
"Ga",
"Mg"
] | 3 | {
"Mg": 2,
"Ga": 1,
"Au": 1
} | {
"Mg": 2,
"Ga": 1,
"Au": 1
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} | Cr6C3N | AB3C6 | C-Cr-N | 95.871285 | 6.27029 | 9.587129 | {
"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": {
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[
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0,
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[
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[
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... | -91.84853 | [
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],
[
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[
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1.2709401
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[
0.16940047,
-0.32640261,... | [
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32.00279787,
-63.10268692,
98.49657853,
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-134.20119565
] | matpes-20240214_1226051_4 | 0 | PBE | null | -5.225728 | [
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1.8737079489,
0.8086156523,
0.3545349432,
2.0811986863,
1.0780826363,
0.4931737894,
0.2427999321,
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11.214439,
11.127095,
11.11083,
5.376457,
5.373436,
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0.005192,
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 26,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.557842,
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0.427795,
0.400905,
0.597121,
0.493977,
-0.693648,
-0.698702,
-0.630569,
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4.221034,
4.42571,
4.371241,
3.954639,
4.59758,
4.47856,
4.258773,
... |
{
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"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:11.848524+00:00",
"license": null
} | 3 | [
"Ca",
"Ge"
] | 2 | {
"Ca": 2,
"Ge": 1
} | {
"Ca": 2,
"Ge": 1
} | Ca2Ge | AB2 | Ca-Ge | 109.536174 | 2.316346 | 36.512058 | {
"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": {
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[
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0,
0
],
[
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0
],
[
1.0851423678,
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... | -8.703796 | [
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[
-0.01980715,
0.10720708,
0.66638672
],
[
-0.01784708,
-0.01492303,
0.31621837
]
] | [
0.57088928,
-19.86082078,
-41.67103714,
10.28221314,
-6.25729243,
-4.21035491
] | matpes-20240214_1009755_30 | 0 | PBE | null | -2.624208 | [
0.9876471888,
0.675245838,
0.3170729768
] | [
8.942858,
8.879399,
16.177743
] | [
-0.001313,
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-0.000008
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 678,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.218669,
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] | {
"partial_charges": [
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],
"bond_order_sums": [
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0.000906
],
"dipoles": [
[
0.011385,
-0.037607,
-0.238103
],
[
-0.020415,
0.04043... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:44.485680+00:00",
"license": null
} | 32 | [
"B",
"C",
"Tb"
] | 3 | {
"Tb": 8,
"B": 16,
"C": 8
} | {
"Tb": 1,
"B": 2,
"C": 1
} | TbB2C | ABC2 | B-C-Tb | 347.949988 | 7.351635 | 10.873437 | {
"crystal_system": "Tetragonal",
"symbol": "P4_2/mbc",
"number": 135,
"point_group": "4/mmm",
"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,
0
],
[
0,
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0
],
[
0,
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]
],
"pbc": [
true,
... | -244.374139 | [
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0
],
[
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[
-0.09088185,
0.09... | [
-17.74144625,
-17.74144625,
17.05545906,
0,
0,
0
] | mp-15707 | 0 | PBE | 0.405541 | -5.561186 | [
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0.1285263448,
0.1285263448,
0.1285263448,
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0.1608837925,
0.1608837925,
0.2440147035,
0.2440147035,
0.2440147035,
0.2440147035... | [
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17.555975,
17.555843,
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2.868083,
2.868083,
2.846204,
2.868083,
6.259963,
6.259963... | [
0.737663,
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0.737667,
0.737667,
0.737663,
0.737667,
0.737663,
-0.012346,
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-0.012346,
-0.012346,
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-0.01069,
-0.01069,
-0.010768,
-0.010768,
-0.01069,
-0.010768,
-0.016903,
-0.... | {
"original_mp_id": "mp-15707",
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | null | null |
{
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"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:58.486187+00:00",
"license": null
} | 19 | [
"C",
"Cl",
"H",
"N",
"Te"
] | 5 | {
"Te": 1,
"H": 4,
"C": 2,
"N": 6,
"Cl": 6
} | {
"Te": 1,
"H": 4,
"C": 2,
"N": 6,
"Cl": 6
} | TeH4C2(NCl)6 | AB2C4D6E6 | C-Cl-H-N-Te | 418.684575 | 1.794302 | 22.03603 | {
"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": [
[
5.8466573802,
0,
0
],
[
-1.18512137,
7.2992940195,
0
],
[
2.5029165415,
0.4817081016,
9.810665296
... | -90.853986 | [
[
0.31411936,
-0.02366619,
-0.0953301
],
[
-0.6592594,
0.68344742,
-0.79645955
],
[
-0.4453393,
1.37100016,
-0.8195107
],
[
0.08893556,
0.31258176,
-0.56957777
],
[
0.14351886,
-1.55923829,
-0.3306096
],
[
-1.60057088,
-0.672815... | [
46.82648338,
56.10939169,
36.98152911,
10.70412991,
3.54178843,
-2.7645058
] | matpes-20240214_1217518_3 | 0 | PBE | null | -3.310476 | [
0.3291183508,
1.2393833738,
1.6581816301,
0.6557710931,
1.6003513414,
4.7538267307,
9.4298982511,
1.5955495155,
3.3466656878,
6.2715743471,
9.7766744207,
6.1755149396,
6.369912393,
0.1016465079,
0.4612601823,
0.5641727306,
0.6484091745,
0.2798111249,
0.5117778763
] | [
4.22311,
0.491969,
0.503031,
0.501505,
0.469394,
2.452109,
2.417076,
6.19825,
6.163473,
5.488674,
5.52557,
5.387913,
5.443911,
7.490403,
7.458856,
7.429104,
7.421256,
7.464703,
7.469693
] | [
0.062906,
-0.000224,
-0.0001,
-0.000123,
0.000151,
0.005138,
-0.001872,
0.002166,
-0.007687,
0.143965,
0.228208,
0.254472,
0.215308,
0.100654,
0.093372,
0.149033,
0.136861,
0.08734,
0.09951
] | {
"original_mp_id": "mp-1217518",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 48,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.60918,
0.265415,
0.311461,
0.317065,
0.322825,
0.400621,
0.421592,
-0.460986,
-0.513462,
-0.129076,
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-0.105991,
-0.116561,
-0.199542,
-0.20378,
-0.197728,
-0.20113,
-0.177469,
-0.208026
] | {
"partial_charges": [
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0.302279,
0.315317,
0.344189,
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0.486482,
0.515296,
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-0.102897,
-0.345562,
-0.311291,
-0.306301,
-0.304175,
-0.295457,
-0.323238
],
"bond_order... |
{
"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 14:42:11.878454+00:00",
"license": null
} | 16 | [
"Cu",
"Er",
"P"
] | 3 | {
"Er": 4,
"Cu": 5,
"P": 7
} | {
"Er": 4,
"Cu": 5,
"P": 7
} | Er4Cu5P7 | A4B5C7 | Cu-Er-P | 264.219391 | 7.564151 | 16.513712 | {
"crystal_system": "Tetragonal",
"symbol": "I-42m",
"number": 121,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.629543,
2.629543,
9.553096
],
[
2.629543,
-2.629543,
9.553096
],
[
2.629543,
2.629543,
-9.553096
... | -89.299871 | [
[
-0.08530833,
0.08530833,
-0.21519187
],
[
0.08530833,
-0.08530833,
-0.21519187
],
[
-0.08530833,
-0.08530833,
0.21519187
],
[
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0.08530833,
0.21519187
],
[
0,
0,
-0.00701166
],
[
0,
0,
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],
[
0,
... | [
-28.38990838,
-28.38990838,
-4.37358743,
0,
0,
0
] | mp-1225610 | 0 | PBE | -0.757785 | -3.921687 | [
0.2467033912,
0.2467033912,
0.2467033912,
0.2467033912,
0.00701166,
0.00701166,
0,
0,
0,
0.2827119809,
0.2827119809,
0.2827119809,
0.2827119809,
0,
0,
0
] | [
20.507317,
20.507317,
20.507443,
20.506763,
16.854146,
16.855026,
16.854697,
16.854697,
16.994445,
6.07562,
6.07562,
6.075131,
6.075541,
5.645259,
5.805489,
5.805489
] | [
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2.707126,
2.707134,
2.707115,
0.012192,
0.012185,
0.011099,
0.011099,
0.007067,
0.021809,
0.021809,
0.021797,
0.021808,
0.00036,
0.014584,
0.014584
] | {
"original_mp_id": "mp-1225610",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.745405,
0.745406,
0.745515,
0.745511,
0.370652,
0.37067,
0.368925,
0.368925,
0.302477,
-0.832388,
-0.832388,
-0.83239,
-0.832381,
-0.426292,
-0.503823,
-0.503823
] | {
"partial_charges": [
1.271512,
1.271514,
1.271481,
1.271476,
0.284961,
0.284927,
0.28103,
0.28103,
0.070145,
-1.131705,
-1.131705,
-1.131752,
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-0.364326,
-0.698427,
-0.698427
],
"bond_order_sums": [
2.905372,
2.905371,
2.90539... |
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