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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} | 9 | [
"Cl",
"H",
"Mg"
] | 3 | {
"Mg": 1,
"H": 6,
"Cl": 2
} | {
"Mg": 1,
"H": 6,
"Cl": 2
} | Mg(H3Cl)2 | AB2C6 | Cl-H-Mg | 155.822461 | 1.079074 | 17.313607 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
"angle_tolerance": 5,
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[
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... | -29.751912 | [
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[
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[
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[
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-0.08799... | [
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22.69600991,
-1.41300936,
-1.91530429,
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] | matpes-20240214_1210689_17 | 4.7625 | PBE | null | -2.502444 | [
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1.7152516398,
0.0877459307,
0.4583452747,
0.2520553889,
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1.072603,
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1.047354,
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"md_pressure": 1,
"md_step": 43,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.033261,
0.02256,
-0.019127,
0.014274,
-0.023828,
0.008167,
-0.267228,
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] | {
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0.01224,
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],
"bond_order_sums": [
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0.930089,
1.044609,
0.997914,
0.982835,
1.017841,
1.171446,
1.03879
],
"spin_moment... |
{
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"build_date": "2025-03-20 14:40:59.867715+00:00",
"license": null
} | 20 | [
"N",
"Sb"
] | 2 | {
"Sb": 2,
"N": 18
} | {
"Sb": 1,
"N": 9
} | SbN9 | AB9 | N-Sb | 447.146306 | 1.840629 | 22.357315 | {
"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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... | -143.322157 | [
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[
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],
[
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],
[
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... | [
-5.55528634,
22.97730998,
47.24637414,
-13.04422738,
11.77219028,
-1.18812134
] | matpes-20240214_510350_8 | 1.7647 | PBE | null | -4.210087 | [
1.2250423752,
0.818276228,
0.9244177812,
2.0215801827,
1.53301143,
2.6228202697,
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1.3299315799,
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1.5661313106,
0.7105934562,
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0.9033200676,
3.743421866,
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5.040959,
4.802976,
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0.000009,
0.000031,
0.000022,
0.000028,
0.000031,
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0.000041
] | {
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.121872,
0.138927,
0.114416,
0.113967,
0.104701,
0.100197,
-0.082127,
-0.159019,
-0.105513,
-0.113615,
-0.138949,
-0.114311
] | {
"partial_charges": [
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0.931413,
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0.416252,
0.460266,
0.411614,
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0.398314,
-0.201111,
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-0.241753,
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-0.239479
],
... |
{
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"build_date": "2025-03-20 14:40:54.950544+00:00",
"license": null
} | 2 | [
"Cd",
"U"
] | 2 | {
"U": 1,
"Cd": 1
} | {
"U": 1,
"Cd": 1
} | UCd | AB | Cd-U | 45.598016 | 12.761941 | 22.799008 | {
"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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0,
0
],
[
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0
],
[
1.2013552015,
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2.5258728404
... | -11.220291 | [
[
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0.04099843,
0.2944511
],
[
0.57279374,
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-0.2944511
]
] | [
15.59517636,
2.38604407,
12.3481933,
-7.19771871,
34.92815556,
-11.60469337
] | matpes-20240214_1060884_65 | 0 | PBE | null | -3.281116 | [
0.6453487353,
0.6453487353
] | [
13.741848,
12.258152
] | [
2.808591,
0.01045
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 91,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.142421
] | {
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"bond_order_sums": [
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0.00169
],
[
0.016984,
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]
],
"rsquared_m... |
{
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"build_date": "2025-03-20 14:41:43.358285+00:00",
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} | 14 | [
"Ba",
"Cu",
"O",
"Zn"
] | 4 | {
"Ba": 1,
"Zn": 1,
"Cu": 4,
"O": 8
} | {
"Ba": 1,
"Zn": 1,
"Cu": 4,
"O": 8
} | BaZn(CuO2)4 | ABC4D8 | Ba-Cu-O-Zn | 632.532293 | 1.535534 | 45.180878 | {
"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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0,
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],
[
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0
],
[
-2.8065598254,
-0.7344330694,
26.815167429
... | -67.562621 | [
[
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],
[
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[
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],
[
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-0.66811774
],
[
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0.66700... | [
9.24084843,
3.51088546,
2.77349406,
2.12288219,
2.11832602,
4.80132117
] | matpes-20240214_1046963_7 | 0 | PBE | null | -3.776198 | [
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1.7025276233,
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0.7013160782,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 880,
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} | [
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] | {
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],
"bond_order_sums": [
1.633173,
2.377036,
2.783941,
2.518643,
2.51... |
{
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"build_date": "2025-03-20 14:41:35.876557+00:00",
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} | 5 | [
"In",
"O",
"Pr"
] | 3 | {
"Pr": 3,
"In": 1,
"O": 1
} | {
"Pr": 3,
"In": 1,
"O": 1
} | Pr3InO | ABC3 | In-O-Pr | 183.39469 | 5.012006 | 36.678938 | {
"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
],
[
-0.1203642403,
-0.7595861065,
5.5669950442
... | -28.086749 | [
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[
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[
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[
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] | [
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-8.64665729,
-9.2049171,
13.20122802,
1.52422318,
-4.60625638
] | matpes-20240214_21135_17 | 0 | PBE | null | -3.992382 | [
0.2878890075,
0.7901872158,
0.9152595783,
0.5115443872,
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] | [
12.626702,
11.820632,
11.911031,
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3.179518,
2.475869,
2.803616,
0.059552,
-0.002955
] | {
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"md_step": 746,
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} | [
0.1673,
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"dipoles": [
[
-... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:40.826998+00:00",
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} | 13 | [
"Fe",
"Li",
"O",
"W"
] | 4 | {
"Li": 2,
"Fe": 1,
"W": 2,
"O": 8
} | {
"Li": 2,
"Fe": 1,
"W": 2,
"O": 8
} | Li2Fe(WO4)2 | AB2C2D8 | Fe-Li-O-W | 220.948711 | 4.249278 | 16.996055 | {
"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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],
[
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2.47984,
-2.909422
... | -102.859233 | [
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[
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[
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[
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0.48050787... | [
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-38.88213186,
-36.24509503,
-0.83598943,
0.31267376,
0.44807614
] | mp-1223042 | 0.2001 | PBE | -1.941595 | -5.957032 | [
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} | [
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4.945045,
4.934158,
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0,
7.89303923,
0
],
[
0,
0,
8.86927886
]
],
"pbc": [
true,
... | -132.118921 | [
[
0.05168101,
-0.11242739,
-0.09716549
],
[
-0.05168101,
0.11242739,
-0.09716549
],
[
0.11242739,
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],
[
0.11242739,
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0.09716549
],
[
-0.11242739,
0.05168101,
-0.09716549
],
[
0.05168101,
0.1124... | [
17.78219786,
17.78219786,
17.55905247,
0,
0,
0
] | mp-28090 | 3.3359 | PBE | -0.431548 | -3.78155 | [
0.1573276113,
0.1573276113,
0.1573276113,
0.1573276113,
0.1573276113,
0.1573276113,
0.1573276113,
0.1573276113,
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0.1931689689,
0.1931689689,
0.1931689689,
0.1931689689,
0.1931689689,
0.1931689689,
0.1931689689,
0.24459933,
0.24459933,
0.24459933,
0.24459933,
0.23... | [
1.530724,
1.530724,
1.530724,
1.530732,
1.530724,
1.530732,
1.530724,
1.530724,
1.580225,
1.580152,
1.580152,
1.580152,
1.580225,
1.580152,
1.580225,
1.580225,
7.255408,
7.253474,
7.253474,
7.255408,
7.261795,
7.261936,
7.261795,
7.261795,
7.261936,
7.261936,
7.26... | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0
] | {
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"md_ensemble": null,
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} | [
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0.058044,
0.058044,
0.058044,
0.058044,
0.058044,
0.058044,
0.058044,
0.032343,
0.032343,
0.032343,
0.032343,
0.032343,
0.032343,
0.032343,
0.032343,
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-0.062481,
-0.062481,
-0.059146,
-0.059146,
-0.059146,
-0.059146,
-0.059146,
-0.0591... | {
"partial_charges": [
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0.636938,
0.636938,
0.636939,
0.636939,
0.636939,
0.636939,
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-0.339818,
-0.339818,
-0.339818,
... |
{
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"build_date": "2025-03-20 14:40:44.867568+00:00",
"license": null
} | 4 | [
"Na",
"O"
] | 2 | {
"Na": 2,
"O": 2
} | {
"Na": 2,
"O": 2
} | Na2O2 | AB | Na-O | 52.834614 | 2.450781 | 13.208654 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"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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3.4991696246,
0
],
[
-0.7301604825,
0.6423977161,
3.6793323459
... | -16.047539 | [
[
-0.22936577,
0.10866243,
-0.3219766
],
[
0.17560583,
-0.03277938,
0.34513035
],
[
-0.30743765,
-0.0691366,
-0.97796085
],
[
0.36119758,
-0.00674646,
0.95480709
]
] | [
6.35942555,
-58.55922043,
22.24267935,
40.35151643,
-20.68981195,
-24.89325273
] | matpes-20240214_1094115_12 | 1.1678 | PBE | null | -3.124139 | [
0.4099818424,
0.3886217361,
1.0274751589,
1.0208652142
] | [
6.147402,
6.145978,
6.84995,
6.856671
] | [
-0.000007,
-0.000008,
0.000036,
0.000036
] | {
"original_mp_id": "mp-1094115",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.663625,
0.65541,
-0.660246,
-0.658789
] | {
"partial_charges": [
0.831827,
0.832129,
-0.831962,
-0.831994
],
"bond_order_sums": [
0.678003,
0.668291,
1.819922,
1.819005
],
"spin_moments": [
0.000006,
0.000006,
0.000023,
0.000023
],
"dipoles": [
[
0.005077,
-0.017583,
-0.003455
... |
{
"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 14:42:06.004701+00:00",
"license": null
} | 6 | [
"Gd",
"Mn",
"Si"
] | 3 | {
"Gd": 2,
"Mn": 2,
"Si": 2
} | {
"Gd": 1,
"Mn": 1,
"Si": 1
} | GdMnSi | ABC | Gd-Mn-Si | 118.260662 | 6.747529 | 19.71011 | {
"crystal_system": "Tetragonal",
"symbol": "P4/nmm",
"number": 129,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.02183223,
0,
0
],
[
0,
4.02183223,
0
],
[
0,
0,
7.311263
]
],
"pbc": [
true,
... | -55.427602 | [
[
0,
0,
-0.53656543
],
[
0,
0,
0.53656543
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.68578007
],
[
0,
0,
-0.68578007
]
] | [
-62.19845153,
-62.19845153,
-51.45380662,
0,
0,
0
] | mp-20553 | 0 | PBE | -0.545578 | -4.542214 | [
0.53656543,
0.53656543,
0,
0,
0.68578007,
0.68578007
] | [
16.813431,
16.813444,
12.869962,
12.869949,
5.316607,
5.316607
] | [
-7.381225,
-7.381231,
2.516417,
2.516424,
-0.241,
-0.241
] | {
"original_mp_id": "mp-20553",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.545338,
0.545341,
0.168742,
0.168738,
-0.714079,
-0.714079
] | {
"partial_charges": [
0.822624,
0.822628,
0.149112,
0.149107,
-0.971736,
-0.971735
],
"bond_order_sums": [
3.023539,
3.023538,
3.73625,
3.736251,
4.405276,
4.405275
],
"spin_moments": [
-7.589997,
-7.589997,
2.49793,
2.49793,
-0.013741,
... |
{
"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 14:40:01.543426+00:00",
"license": null
} | 2 | [
"Hg",
"Os"
] | 2 | {
"Hg": 1,
"Os": 1
} | {
"Hg": 1,
"Os": 1
} | HgOs | AB | Hg-Os | 55.854905 | 11.618888 | 27.927453 | {
"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": [
[
2.8162820558,
0,
0
],
[
-1.5534499453,
2.4483422336,
0
],
[
-0.2282933402,
0.8689180181,
8.1005227365
... | -8.337248 | [
[
0.02230424,
0.00227362,
-0.31960027
],
[
-0.02230424,
-0.00227362,
0.31960027
]
] | [
-141.13293566,
-120.18444211,
-44.14910233,
0.23602134,
2.13649614,
15.78015111
] | matpes-20240214_978009_5 | 0 | PBE | null | -2.721959 | [
0.3203856755,
0.3203856755
] | null | null | {
"original_mp_id": "mp-978009",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"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 14:42:02.980143+00:00",
"license": null
} | 4 | [
"N",
"Sb"
] | 2 | {
"Sb": 2,
"N": 2
} | {
"Sb": 1,
"N": 1
} | SbN | AB | N-Sb | 77.789378 | 5.796316 | 19.447344 | {
"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": [
[
3.3225,
0,
0
],
[
-0.014811,
3.910106,
0
],
[
-0.162381,
-0.137182,
5.987793
]
],
"pbc": ... | -23.349517 | [
[
-0.00311072,
-0.06595358,
-0.00903269
],
[
0.00180478,
0.01131393,
0.01222442
],
[
-0.00190682,
0.05163922,
-0.03063583
],
[
0.00321276,
0.00300044,
0.0274441
]
] | [
0.10201592,
6.48345259,
3.88614255,
-1.8884189,
-0.10847216,
1.72582401
] | mp-1423059 | 1.2277 | PBE | 0.401744 | -3.559498 | [
0.0666418846,
0.0167540648,
0.060073281,
0.0277939398
] | [
3.604807,
3.608702,
6.393375,
6.393116
] | [
0,
0,
0,
0
] | {
"original_mp_id": "mp-1423059",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.538997,
0.536756,
-0.538143,
-0.537611
] | {
"partial_charges": [
0.796147,
0.792643,
-0.794315,
-0.794475
],
"bond_order_sums": [
3.480428,
3.475935,
2.807061,
2.799869
],
"spin_moments": [
0,
0,
0,
0
],
"dipoles": [
[
-0.002123,
-0.262893,
-0.555653
],
[
0.002465... |
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