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 14:41:28.547835+00:00",
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} | 5 | [
"K",
"Na",
"O"
] | 3 | {
"K": 1,
"Na": 1,
"O": 3
} | {
"K": 1,
"Na": 1,
"O": 3
} | KNaO3 | ABC3 | K-Na-O | 83.616335 | 2.186206 | 16.723267 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"lattice": {
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[
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[
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... | -19.689661 | [
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[
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[
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34.81012549,
12.24807891,
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] | matpes-20240214_973968_13 | 0.3935 | PBE | null | -2.928417 | [
0.9277996076,
0.4197425921,
2.5998803288,
3.1919401467,
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0.000089,
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0.00004
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 24,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.831763,
0.614529,
-0.669583,
-0.497972,
-0.278737
] | {
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1.916835,
1.816269,
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],
"spin_moments": [
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0.000099,
0.00013,
-0.000136,
0.000066
],
"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:40:33.598622+00:00",
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} | 4 | [
"In",
"Li",
"Se"
] | 3 | {
"Li": 1,
"In": 1,
"Se": 2
} | {
"Li": 1,
"In": 1,
"Se": 2
} | LiInSe2 | ABC2 | In-Li-Se | 88.135854 | 5.269341 | 22.033963 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
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0
],
[
0,
0,
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]
],
"pbc": [
true,
tr... | -14.253351 | [
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0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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] | [
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-0.89947513,
4.11695565,
0,
0,
0
] | matpes-20240214_1222320_0 | 0 | PBE | null | -3.04809 | [
0,
0,
0,
0
] | [
2.119342,
11.963557,
6.914933,
7.002168
] | [
0.000154,
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0.013642,
0.080519
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.155085,
0.300441,
-0.204372,
-0.251154
] | {
"partial_charges": [
0.779642,
1.002535,
-0.830986,
-0.95119
],
"bond_order_sums": [
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2.837878,
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],
"spin_moments": [
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0.000831,
0.013848,
0.078072
],
"dipoles": [
[
0,
0,
0
],
[
-0.00... |
{
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"build_date": "2025-03-20 14:41:41.407396+00:00",
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} | 7 | [
"Ca",
"Co",
"O",
"Pr"
] | 4 | {
"Ca": 1,
"Pr": 1,
"Co": 1,
"O": 4
} | {
"Ca": 1,
"Pr": 1,
"Co": 1,
"O": 4
} | CaPrCoO4 | ABCD4 | Ca-Co-O-Pr | 88.173926 | 5.723519 | 12.596275 | {
"crystal_system": "Tetragonal",
"symbol": "I4mm",
"number": 107,
"point_group": "4mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
1.898614,
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],
[
1.898614,
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... | -50.560492 | [
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0,
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],
[
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],
[
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[
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],
[
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0,
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]
] | [
-76.26335304,
-76.26335304,
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0,
0,
0
] | mp-1227079 | 0 | PBE | -2.33304 | -5.793383 | [
0.3707185,
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0.383324,
0.23816025,
0.17994345,
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-0.005625
] | {
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"md_ensemble": null,
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} | [
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1.26872,
0.676876,
-0.678896,
-0.644965,
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] | {
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2.322778,
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],
"spin_moments": [
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-0.03716,
... |
{
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"build_date": "2025-03-20 14:40:41.155806+00:00",
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} | 12 | [
"Mo",
"O",
"S"
] | 3 | {
"Mo": 4,
"S": 4,
"O": 4
} | {
"Mo": 1,
"S": 1,
"O": 1
} | MoSO | ABC | Mo-O-S | 329.155645 | 2.905919 | 27.429637 | {
"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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[
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0
],
[
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11.5134756884
... | -86.289887 | [
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[
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[
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[
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0.12093481... | [
13.52177046,
50.38331096,
-10.59037055,
-4.25984458,
10.91160325,
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] | matpes-20240214_2646974_0 | 0 | PBE | null | -4.844171 | [
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0.01095,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 205,
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} | [
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-0.475363,
-0.441573,
-0.493028,
-0.467553
] | {
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4.930975,
4.181879,
4.36441,
4.724147,
2.776483,
2.351431,
3.39304... |
{
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"build_date": "2025-03-20 14:41:05.196628+00:00",
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} | 11 | [
"B",
"C",
"N"
] | 3 | {
"B": 2,
"C": 3,
"N": 6
} | {
"B": 2,
"C": 3,
"N": 6
} | B2(CN2)3 | A2B3C6 | B-C-N | 216.167033 | 1.088459 | 19.651548 | {
"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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],
[
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... | -80.38145 | [
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[
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[
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[
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0.08... | [
68.25000163,
96.74347079,
119.34763994,
3.9775884,
43.00118145,
-13.31957989
] | matpes-20240214_989467_4 | 0 | PBE | null | -5.205211 | [
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1.5356936885,
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"md_step": 22,
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} | [
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0.294244,
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-0.23111,
-0.274654,
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-0.082211
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0.596629,
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4.224479,
4.0253,
3.51377,
3.395182,
2.803979,
3.47804,
... |
{
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"build_date": "2025-03-20 14:40:46.377801+00:00",
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} | 4 | [
"Co",
"Fe",
"Ge"
] | 3 | {
"Fe": 2,
"Co": 1,
"Ge": 1
} | {
"Fe": 2,
"Co": 1,
"Ge": 1
} | Fe2CoGe | ABC2 | Co-Fe-Ge | 50.998226 | 7.920825 | 12.749556 | {
"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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... | -27.341993 | [
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[
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[
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[
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] | [
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-23.03812173,
6.27632875,
8.77448489,
-15.45212563,
44.8690233
] | matpes-20240214_30044_2 | 0 | PBE | null | -4.571233 | [
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0.3707601071,
0.5666462794,
0.4718613672
] | [
13.82416,
13.835162,
9.171304,
14.169375
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2.491235,
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} | [
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[
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0.01163
... |
{
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"build_date": "2025-03-20 14:41:55.921363+00:00",
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} | 3 | [
"Ho",
"In",
"Mn"
] | 3 | {
"Ho": 1,
"Mn": 1,
"In": 1
} | {
"Ho": 1,
"Mn": 1,
"In": 1
} | HoMnIn | ABC | Ho-In-Mn | 69.164325 | 8.035353 | 23.054775 | {
"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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... | -17.041497 | [
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[
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],
[
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] | [
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-12.10365765,
-38.54770106,
-7.63481498,
-4.98328659,
4.41308389
] | matpes-20240214_1223794_8 | 0 | PBE | null | -2.46591 | [
0.5821513632,
0.2896391828,
0.5827344504
] | [
19.729864,
13.51745,
13.752685
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[
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0.5738257,
0.40177946
],
[
-0.15818084,
0.01345422,
0.06327856
]
] | [
1.00762173,
5.84797673,
0.22754291,
4.30763767,
7.97920563,
3.35870771
] | matpes-20240214_1093847_7 | 0 | PBE | null | -2.837937 | [
0.9454113574,
0.7108292684,
0.7072814986,
0.1708987137
] | [
8.944298,
8.999516,
11.006847,
12.049339
] | [
0.000191,
0.000034,
0.000031,
0.000076
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 712,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.066715,
0.088948,
-0.007982,
-0.14768
] | {
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0.784514,
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-0.690437,
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"bond_order_sums": [
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"spin_moments": [
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0.000051,
-0.000001,
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],
"dipoles": [
[
0.059913,
0.040124,
0.479016
... |
{
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"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:43.091381+00:00",
"license": null
} | 14 | [
"Al",
"B",
"C"
] | 3 | {
"Al": 6,
"B": 2,
"C": 6
} | {
"Al": 3,
"B": 1,
"C": 3
} | Al3BC3 | AB3C3 | Al-B-C | 147.655986 | 2.874201 | 10.546856 | {
"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": [
[
2.9958661468,
0,
0
],
[
1.1358341742,
3.0863401927,
0
],
[
-0.9292111653,
0.201685282,
15.969262412
... | -86.978689 | [
[
-0.98713373,
0.35587386,
0.8933943
],
[
-0.38722096,
-1.14604303,
-0.53605169
],
[
0.80824159,
-1.14296672,
-1.72373137
],
[
-0.27774821,
0.32436795,
-0.83147209
],
[
0.63168113,
-0.28603045,
-0.30193134
],
[
-0.19341863,
0.22... | [
64.39133256,
57.11339129,
33.45307176,
15.63827563,
-10.17559341,
62.28790591
] | matpes-20240214_1214836_2 | 0 | PBE | null | -5.537076 | [
1.3781264748,
1.3231425142,
2.2205578639,
0.9347216011,
0.7563048343,
1.5682583584,
2.7763136797,
2.2100972295,
1.5054740768,
1.7615234858,
1.3960561906,
1.0100849529,
0.6907177074,
1.3276562959
] | [
0.735061,
0.729593,
0.844883,
0.703984,
0.907847,
0.728302,
1.520744,
1.413935,
6.956498,
7.047109,
6.45523,
6.755042,
6.442215,
6.759557
] | [
-0.000229,
0.000237,
-0.000369,
0.000062,
0.000528,
-0.000086,
-0.000162,
0.000177,
-0.000968,
0.000923,
-0.000654,
0.000186,
0.000594,
-0.000237
] | {
"original_mp_id": "mp-1214836",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 275,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.134193,
0.139043,
0.245749,
0.189833,
0.228477,
0.178227,
-0.148002,
-0.121237,
-0.219266,
-0.218518,
-0.060615,
-0.145356,
-0.062638,
-0.13989
] | {
"partial_charges": [
1.277724,
1.344614,
1.103605,
1.394722,
1.002,
1.286471,
0.448219,
0.539753,
-1.712234,
-1.791436,
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-1.035569,
-1.37346
],
"bond_order_sums": [
3.088938,
3.054517,
2.965112,
2.835624,
3.148581,
... |
{
"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 14:40:21.920831+00:00",
"license": null
} | 4 | [
"S",
"Th"
] | 2 | {
"Th": 3,
"S": 1
} | {
"Th": 3,
"S": 1
} | Th3S | AB3 | S-Th | 114.666291 | 10.545122 | 28.666573 | {
"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": [
[
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0,
0
],
[
-1.2125216353,
9.8497646704,
0
],
[
-0.1501282577,
3.4085016764,
3.2388204249
... | -28.524598 | [
[
-0.40996983,
-1.22851424,
1.20855889
],
[
0.35376918,
0.37669561,
-0.56473953
],
[
-0.28377878,
0.30033963,
-0.14553021
],
[
0.33997943,
0.551479,
-0.49828915
]
] | [
16.01777604,
23.19597224,
24.05340742,
-30.47176967,
-10.92162779,
26.71911319
] | matpes-20240214_978993_12 | 0 | PBE | null | -6.125277 | [
1.7714223353,
0.7654952332,
0.4380791382,
0.8173170604
] | [
11.823781,
11.553077,
11.149563,
7.473578
] | [
0.000509,
0.000928,
-0.000122,
0.000157
] | {
"original_mp_id": "mp-978993",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 37,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.092408,
0.17006,
0.333371,
-0.59584
] | {
"partial_charges": [
-0.05948,
0.191241,
0.538794,
-0.670555
],
"bond_order_sums": [
4.790822,
4.519389,
4.186015,
3.780753
],
"spin_moments": [
0.000569,
0.000971,
-0.000145,
0.000077
],
"dipoles": [
[
-0.007726,
0.143395,
-0.144193
... |
{
"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 14:41:04.937699+00:00",
"license": null
} | 2 | [
"Y",
"Zn"
] | 2 | {
"Y": 1,
"Zn": 1
} | {
"Y": 1,
"Zn": 1
} | YZn | AB | Y-Zn | 49.565726 | 5.169819 | 24.782863 | {
"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": [
[
3.7485335461,
0,
0
],
[
0.7764942129,
3.6133857497,
0
],
[
-0.0952998273,
-0.8234108903,
3.6593651123
... | -7.738319 | [
[
-0.09908146,
0.24846536,
0.33327032
],
[
0.09908146,
-0.24846536,
-0.33327032
]
] | [
-8.34006,
-6.92551431,
13.74459996,
64.80555172,
-35.07676838,
-47.21018393
] | matpes-20240214_179_35 | 0 | PBE | null | -2.735269 | [
0.4273421077,
0.4273421077
] | [
9.71906,
13.28094
] | [
0.002286,
0.001395
] | {
"original_mp_id": "mp-179",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 526,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.016327,
-0.016327
] | {
"partial_charges": [
0.833307,
-0.833307
],
"bond_order_sums": [
2.932471,
2.935574
],
"spin_moments": [
0.002819,
0.000862
],
"dipoles": [
[
-0.009476,
-0.011923,
-0.000316
],
[
-0.014986,
-0.043186,
-0.019381
]
],
"rsquare... |
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