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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"build_date": "2025-03-20 14:41:53.057245+00:00",
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} | 13 | [
"Co",
"V",
"Y"
] | 3 | {
"Y": 1,
"V": 2,
"Co": 10
} | {
"Y": 1,
"V": 2,
"Co": 10
} | Y(VCo5)2 | AB2C10 | Co-V-Y | 160.815442 | 8.055328 | 12.370419 | {
"crystal_system": "Orthorhombic",
"symbol": "Immm",
"number": 71,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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[
0,
0,
4.652536
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[
-4.161744,
4.15272,
2.326267
],
[
-4.161744,
-4.15272,
-2.326267
]
],
... | -95.944149 | [
[
0,
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0
],
[
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],
[
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... | [
-3.36663942,
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0.00000136,
0,
0
] | mp-1216182 | 0 | PBE | -0.098801 | -5.369326 | [
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0.00795842,
0.00795842,
0.01637463,
0.01637463,
0.02442064,
0.02442064,
0,
0,
0,
0,
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9.36315,
9.36315,
9.362562,
9.361483,
9.362562,
9.361483,
9.110951,
9.13535
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1.239716,
1.239762,
1.143789,
1.143789,
1.218269,
1.218451,
1.218269,
1.218451,
1.604254,
1.60287
] | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
0.050765,
0.193388,
0.193395,
-0.042571,
-0.042571,
-0.054352,
-0.054352,
-0.060515,
-0.060456,
-0.060515,
-0.060456,
-0.000881,
-0.000881
] | {
"partial_charges": [
1.111314,
0.436652,
0.436663,
-0.23517,
-0.23517,
-0.250213,
-0.250212,
-0.202023,
-0.201892,
-0.202023,
-0.201892,
-0.103017,
-0.103018
],
"bond_order_sums": [
2.805813,
3.752083,
3.752078,
3.914022,
3.914022,
3.92... |
{
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"build_date": "2025-03-20 14:40:59.596429+00:00",
"license": null
} | 4 | [
"Ac",
"Cu",
"Ru"
] | 3 | {
"Ac": 2,
"Cu": 1,
"Ru": 1
} | {
"Ac": 2,
"Cu": 1,
"Ru": 1
} | Ac2CuRu | ABC2 | Ac-Cu-Ru | 118.936375 | 8.636853 | 29.734094 | {
"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
],
[
5.1787939481,
5.2577532971,
0
],
[
3.28327256,
-0.9311935272,
2.2920803036
... | -19.108946 | [
[
0.9654201,
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],
[
-1.8786599,
0.01347304,
1.40065215
],
[
0.30654661,
-0.18441641,
-0.19833042
],
[
0.60669319,
-0.64302861,
-0.60067365
]
] | [
15.54103355,
-7.3205811,
-8.71714752,
31.87332658,
8.87095443,
-21.98149576
] | matpes-20240214_1183120_12 | 0 | PBE | null | -4.174611 | [
1.3987733075,
2.3433674462,
0.4090417972,
1.0688176897
] | [
10.137693,
10.134771,
17.559244,
15.168292
] | [
-0.000001,
0.000002,
0.000083,
-0.00001
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 20,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.058009,
0.055779,
0.085226,
-0.199014
] | {
"partial_charges": [
0.581844,
0.652573,
-0.335135,
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],
"bond_order_sums": [
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2.777894,
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],
"spin_moments": [
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0.000063,
0.000012
],
"dipoles": [
[
0.098084,
0.095416,
-0.127044
... |
{
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"build_date": "2025-03-20 14:41:35.666641+00:00",
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} | 16 | [
"Cr",
"Li",
"Mg"
] | 3 | {
"Li": 1,
"Mg": 14,
"Cr": 1
} | {
"Li": 1,
"Mg": 14,
"Cr": 1
} | LiMg14Cr | ABC14 | Cr-Li-Mg | 354.546484 | 1.86971 | 22.159155 | {
"crystal_system": "Orthorhombic",
"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
6.35662084,
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0
],
[
-3.19381943,
5.53185693,
0
],
[
0,
0,
10.09910555
]
],
"p... | -31.443418 | [
[
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0
],
[
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0
],
[
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],
[
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],
[
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0
],
[
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0
],
[
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-0.020259... | [
-6.54379774,
-6.45559244,
1.15588261,
0,
0,
-0.08160501
] | mp-1026793 | 0 | PBE | 0.070052 | -1.597538 | [
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0.021215294,
0.0018526414,
0.0553024668,
0.0213718041,
0.0553175238,
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0.0309620658,
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0.0290579944,
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] | [
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7.721643,
7.721643,
8.285292,
8.285292,
7.704862,
7.704862,
14.366159
] | [
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0.025931,
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-0.001812,
-0.001812,
0.021774,
0.021774,
0.001146,
0.001146,
4.444838
] | {
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"md_ensemble": null,
"md_temperature": null,
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} | [
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0.000862,
-0.001826,
-0.001035,
-0.001824,
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-0.002,
-0.002,
0.011272,
0.011272,
-0.003102,
-0.003102,
0.079487
] | {
"partial_charges": [
0.277435,
-0.005944,
-0.005001,
0.052727,
-0.014951,
0.05274,
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0.027614,
0.027614,
0.027614,
0.027614,
-0.01116,
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0.076988,
0.076988,
-0.58415
],
"bond_order_sums": [
0.935964,
2.067189,
2.057092,
... |
{
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"build_date": "2025-03-20 14:41:25.829289+00:00",
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} | 4 | [
"C",
"Cr",
"V"
] | 3 | {
"V": 1,
"Cr": 1,
"C": 2
} | {
"V": 1,
"Cr": 1,
"C": 2
} | VCrC2 | ABC2 | C-Cr-V | 53.975346 | 3.905864 | 13.493836 | {
"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": [
[
2.7096457062,
0,
0
],
[
1.6827859285,
7.0150550323,
0
],
[
-0.3228009389,
1.5890728865,
2.8395651643
... | -33.337482 | [
[
0.05128837,
-1.32363063,
-1.65895043
],
[
-0.45250617,
1.96594318,
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],
[
0.33872213,
-1.34695526,
0.09185238
],
[
0.06249567,
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1.16535329
]
] | [
83.65213541,
-155.10374557,
-55.31521035,
-39.01213694,
-23.26751915,
-2.92423894
] | matpes-20240214_1216383_28 | 0 | PBE | null | -5.438328 | [
2.1229095767,
2.0569621467,
1.3919260086,
1.3632590906
] | [
9.812736,
11.110227,
5.024442,
5.052595
] | [
0.000227,
-0.000098,
-0.000033,
-0.000016
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 254,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.659333,
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] | {
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-0.000043,
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],
"dipoles": [
[
-0.002518,
-0.093915,
0.10925... |
{
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"build_date": "2025-03-20 14:41:23.297743+00:00",
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} | 20 | [
"Be",
"F"
] | 2 | {
"Be": 4,
"F": 16
} | {
"Be": 1,
"F": 4
} | BeF4 | AB4 | Be-F | 592.282222 | 0.953299 | 29.614111 | {
"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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1.1070842647,
11.5713598186
... | -73.640452 | [
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],
[
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[
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[
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[
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-0.05033... | [
22.9830637,
21.30523406,
27.39447393,
-1.98608137,
0.29806802,
2.32494468
] | matpes-20240214_1214240_2 | 0.1419 | PBE | null | -3.323142 | [
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7.444182,
7.465182,
7.366489,
7.462131,
7.438141,
7.400982,
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0.490956,
0.47526,
0.582704,
0.469379,
0.496099,
0.542559,
0.541061,
0.478308
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.694299,
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0.70588,
0.685985,
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-0.174369,
-0.139009,
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-0.189425
] | {
"partial_charges": [
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1.003901,
0.992606,
-0.226361,
-0.327941,
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... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:52.516636+00:00",
"license": null
} | 4 | [
"Hg",
"Os",
"Pb"
] | 3 | {
"Hg": 1,
"Os": 1,
"Pb": 2
} | {
"Hg": 1,
"Os": 1,
"Pb": 2
} | HgOsPb2 | ABC2 | Hg-Os-Pb | 137.716802 | 9.70905 | 34.4292 | {
"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": [
[
5.5910394834,
0,
0
],
[
2.845899612,
2.7734917422,
0
],
[
2.0890720924,
-0.6735984157,
8.8811149492
... | -14.935157 | [
[
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-0.68828509
],
[
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],
[
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0.65381384
],
[
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] | [
1.08542776,
-8.79626347,
24.7003074,
7.83005249,
-11.02491723,
-6.87638182
] | matpes-20240214_631323_16 | 0 | PBE | null | -2.695107 | [
0.7024741447,
0.6933715579,
0.7669048297,
0.5174208852
] | [
12.067875,
14.491801,
13.758159,
13.682166
] | [
0.000713,
0.008043,
0.002102,
0.000388
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 43,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.096574,
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0.033974,
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4.97393,
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3.962608
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0.001239,
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],
"dipoles": [
[
0.025527,
0.025559,
0.114188
]... |
{
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"build_date": "2025-03-20 14:42:04.515240+00:00",
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} | 22 | [
"H",
"Li",
"Ru"
] | 3 | {
"Li": 8,
"H": 12,
"Ru": 2
} | {
"Li": 4,
"H": 6,
"Ru": 1
} | Li4H6Ru | AB4C6 | H-Li-Ru | 186.274937 | 2.404792 | 8.467043 | {
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[
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0.327... | [
18.22115028,
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63.23321253,
-39.77805832,
37.89950174,
9.42854549
] | matpes-20240214_1209553_4 | 0 | PBE | null | -5.822955 | [
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1.9534444045,
1.6242612023,
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1.1454892871,
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1.4004073548,
1.3201976788,
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"md_pressure": 1,
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} | [
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4.97... |
{
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} | 4 | [
"Mn",
"Os",
"Ta"
] | 3 | {
"Ta": 2,
"Mn": 1,
"Os": 1
} | {
"Ta": 2,
"Mn": 1,
"Os": 1
} | Ta2MnOs | ABC2 | Mn-Os-Ta | 64.917687 | 15.528174 | 16.229422 | {
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"symbol": "P1",
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} | {
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[
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... | -43.050131 | [
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[
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] | [
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-36.39879244,
131.68377582,
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] | matpes-20240214_864761_6 | 0 | PBE | null | -6.972383 | [
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"md_step": 724,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
0.035419,
-0.003181,
-0.04631... |
{
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"build_date": "2025-03-20 14:41:08.742666+00:00",
"license": null
} | 4 | [
"Au",
"Ca",
"P"
] | 3 | {
"Ca": 2,
"P": 1,
"Au": 1
} | {
"Ca": 2,
"P": 1,
"Au": 1
} | Ca2PAu | ABC2 | Au-Ca-P | 103.282796 | 4.953448 | 25.820699 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0,
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],
[
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4.7194817702,
0
],
[
2.3033083744,
1.2852183997,
2.7339370965
... | -15.033998 | [
[
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-0.01017695,
-0.15005161
],
[
-0.49398385,
-0.06750775,
0.39684653
],
[
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-0.39269351,
-0.12773514
],
[
-0.69371579,
0.4703782,
-0.11905978
]
] | [
26.68762972,
-5.72671956,
-8.93700102,
30.78802849,
-2.59846466,
-43.58838718
] | matpes-20240214_1093621_16 | 0 | PBE | null | -3.227521 | [
0.6034319517,
0.6372319113,
0.7311002722,
0.8465651065
] | [
8.639137,
8.706604,
6.381948,
12.272312
] | [
-0.000129,
0.000011,
-0.000015,
0.000128
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 98,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.307545,
0.19766,
-0.654355,
0.14915
] | {
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1.117456,
0.915903,
-1.206994,
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],
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1.972813,
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0.000102,
-0.000042,
0.00002
],
"dipoles": [
[
-0.015753,
-0.000251,
0.002229... |
{
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:23.886241+00:00",
"license": null
} | 4 | [
"Cd",
"Pd",
"Y"
] | 3 | {
"Y": 1,
"Cd": 1,
"Pd": 2
} | {
"Y": 1,
"Cd": 1,
"Pd": 2
} | YCdPd2 | ABC2 | Cd-Pd-Y | 82.575169 | 8.328456 | 20.643792 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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[
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0,
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],
[
2.4321068516,
4.2436759352,
0
],
[
2.4445189826,
1.4308340089,
3.9879045336
... | -20.363261 | [
[
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-0.40968462
],
[
-0.39858562,
0.29134385,
0.63538275
],
[
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-0.303534,
-0.09898155
],
[
-0.14076033,
-0.10476556,
-0.12671658
]
] | [
-35.7518522,
-39.35720645,
-36.4452111,
0.65620813,
-0.13957472,
1.8365986
] | matpes-20240214_865520_1 | 0 | PBE | null | -3.785574 | [
0.4898860953,
0.8046508401,
0.4364201795,
0.2164402567
] | [
9.34608,
11.920498,
10.871544,
10.861879
] | [
-0.000461,
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0.000156,
0.000151
] | {
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"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"
} | [
-0.164438,
0.004342,
0.080295,
0.079802
] | {
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1.008456,
-0.103725,
-0.451519,
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],
"bond_order_sums": [
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],
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-0.000369,
-0.000442,
0.000127,
0.000121
],
"dipoles": [
[
0.001862,
0.002883,
-0.00281... |
{
"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 14:40:49.587786+00:00",
"license": null
} | 4 | [
"Ni",
"S"
] | 2 | {
"Ni": 3,
"S": 1
} | {
"Ni": 3,
"S": 1
} | Ni3S | AB3 | Ni-S | 50.643792 | 6.82479 | 12.660948 | {
"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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],
[
-0.8538661169,
4.0423358774,
0
],
[
-1.6274516234,
1.6001946557,
2.7434925028
... | -20.194052 | [
[
0.95031822,
-0.57433536,
-0.30750674
],
[
-0.9679429,
-0.34706672,
1.15782364
],
[
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-0.22442378,
-0.41034099
],
[
-0.18448677,
1.14582586,
-0.4399759
]
] | [
85.76483181,
51.5033382,
75.77425346,
-10.05747848,
-19.22234722,
-13.03153905
] | matpes-20240214_976809_15 | 0 | PBE | null | -4.612691 | [
1.1521832407,
1.5485232795,
0.5095044684,
1.2411813173
] | [
15.755676,
15.877098,
15.793233,
6.573995
] | [
0.000037,
-0.000016,
-0.000081,
-0.000009
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 232,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.176309,
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-0.480639
] | {
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-0.000029,
-0.000074,
0.000008
],
"dipoles": [
[
-0.034846,
-0.027744,
-0.001302... |
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