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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} | 7 | [
"C",
"Ca"
] | 2 | {
"Ca": 1,
"C": 6
} | {
"Ca": 1,
"C": 6
} | CaC6 | AB6 | C-Ca | 80.705591 | 2.307356 | 11.52937 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
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[
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0
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[
1.6160508299,
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... | -47.007752 | [
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[
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[
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[
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-1.414... | [
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167.50287591,
352.37580451,
119.59498711,
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] | matpes-20240214_1206211_10 | 0 | PBE | null | -5.629269 | [
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0.3602544904,
2.4739387447,
2.466764392,
2.2232870319,
2.4269817737,
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4.376139,
4.205346,
4.183527,
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0.000021,
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0.000016,
0.000021,
0.000023,
0.000023,
0.000023
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 30,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.75699,
-0.354078,
-0.25256,
-0.098565,
-0.065016,
0.018523,
-0.005294
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0.010634,
-0.040155
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3.819437,
3.765065,
3.837497
],
"spin_moments": [
0.000028,
0.000013,
0.000016,
... |
{
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"build_date": "2025-03-20 14:41:44.610371+00:00",
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} | 24 | [
"O",
"Ti",
"V"
] | 3 | {
"Ti": 4,
"V": 4,
"O": 16
} | {
"Ti": 1,
"V": 1,
"O": 4
} | TiVO4 | ABC4 | O-Ti-V | 266.216215 | 4.06205 | 11.092342 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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],
[
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... | -209.193308 | [
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],
[
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],
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[
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0.01274524
],
[
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-0.05362... | [
-51.21506052,
-26.30549811,
-18.47482006,
-0.00646131,
1.41792946,
-0.02411366
] | mp-1191211 | 0 | PBE | -2.620075 | -6.682174 | [
0.2069136378,
0.2057399509,
0.2064114355,
0.2054361896,
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0.6387155479,
0.6392947927,
0.5561368814,
0.5555382516,
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... | [
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7.041017,
7.040956,
7.040825,
7.040825,
7.105098,
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] | {
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"md_ensemble": null,
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} | [
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1.406478,
1.406503,
1.406466,
1.312962,
1.312957,
1.312938,
1.31292,
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-0.669337,
-0.703811,
-0.703787,
-0.703788,
-0.703812
] | {
"partial_charges": [
2.175401,
2.175401,
2.17547,
2.175432,
2.017708,
2.017708,
2.017771,
2.017692,
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-0.988656,
-1.011354,
-1.01132,
-1.011383,
-1.011398,
-... |
{
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"build_date": "2025-03-20 14:41:27.086324+00:00",
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} | 4 | [
"Mn",
"Os",
"V"
] | 3 | {
"Mn": 1,
"V": 1,
"Os": 2
} | {
"Mn": 1,
"V": 1,
"Os": 2
} | MnVOs2 | ABC2 | Mn-Os-V | 56.723959 | 14.23712 | 14.18099 | {
"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,
0
],
[
0.2463148235,
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0
],
[
-0.3595991933,
0.8967234699,
2.7985515932
... | -37.95824 | [
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[
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[
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] | [
61.02975316,
19.72758836,
9.8415593,
-275.56507472,
116.51011575,
115.7905034
] | matpes-20240214_1097345_11 | 0 | PBE | null | -5.858592 | [
0.9085715024,
1.2834306148,
0.9260505098,
1.2948449386
] | [
12.815404,
10.088167,
14.465403,
14.631026
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-0.001123,
-0.000702,
0.000097,
0.000131
] | {
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 54,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.25707,
0.005337,
-0.074941
] | {
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0.681174,
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"bond_order_sums": [
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"spin_moments": [
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-0.000684,
0.000091,
0.000148
],
"dipoles": [
[
-0.019099,
-0.005176,
0.0094... |
{
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"build_date": "2025-03-20 14:41:28.968911+00:00",
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} | 10 | [
"N",
"P",
"V"
] | 3 | {
"V": 6,
"P": 2,
"N": 2
} | {
"V": 3,
"P": 1,
"N": 1
} | V3PN | ABC3 | N-P-V | 112.827479 | 5.822391 | 11.282748 | {
"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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[
5.5244410966,
0,
0
],
[
-0.5445026641,
2.9111884821,
0
],
[
-0.2125229002,
-0.4236441687,
7.0154609486
... | -87.800301 | [
[
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1.01879993,
0.43475414
],
[
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0.83868437
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[
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[
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-0.40... | [
101.93218194,
66.21386202,
76.13910155,
31.23271844,
-15.44451903,
19.63026489
] | matpes-20240214_1079048_3 | 0 | PBE | null | -5.610083 | [
1.1189090933,
1.280170503,
1.4025439871,
1.8886870977,
1.8128408616,
1.0175395993,
2.0167732341,
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10.124217,
9.965593,
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6.276341,
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0.00098,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.806868,
-1.027501,
-1.009424,
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4.477936,
4.019247,
3.893177,
3.744147,
5.034063,
4.991235,
4.018778... |
{
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"build_date": "2025-03-20 14:40:04.094628+00:00",
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} | 2 | [
"Ta",
"Tc"
] | 2 | {
"Ta": 1,
"Tc": 1
} | {
"Ta": 1,
"Tc": 1
} | TaTc | AB | Ta-Tc | 36.103297 | 12.82996 | 18.051648 | {
"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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0
],
[
-0.6611359398,
-1.2600896651,
3.5453037368
... | -20.953167 | [
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-0.07980404,
-0.29904338
],
[
-0.05652754,
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]
] | [
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-115.21405322,
155.71590133,
159.08337727,
-157.16927404,
-127.53740747
] | matpes-20240214_11572_13 | 0 | PBE | null | -6.992169 | [
0.3146283374,
0.3146283374
] | [
10.179511,
13.820489
] | [
-0.000226,
0.000009
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 311,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.03292,
-0.03292
] | {
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-0.410615
],
"bond_order_sums": [
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],
"spin_moments": [
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[
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],
[
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]
],
"rsquared_... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:43.907056+00:00",
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} | 9 | [
"Ba",
"H",
"Ir",
"Na"
] | 4 | {
"Ba": 1,
"Na": 1,
"H": 6,
"Ir": 1
} | {
"Ba": 1,
"Na": 1,
"H": 6,
"Ir": 1
} | BaNaH6Ir | ABCD6 | Ba-H-Ir-Na | 120.707737 | 4.932894 | 13.411971 | {
"crystal_system": "Cubic",
"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"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,
0
],
[
2.773661,
4.804122,
0
],
[
2.773661,
1.601374,
4.529369
]
],
"pbc": [... | -38.464838 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00343689,
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],
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[
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[
-0.00343689,
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... | [
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-3.07434996,
-3.07434907,
0,
0,
0
] | matpes-20240214_1182061_0 | 3.2484 | PBE | null | -3.193905 | [
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0,
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0.0048604973,
0.0048604981,
0.0048604973,
0.0048604973,
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0
] | [
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1.36161,
1.36161,
1.36161,
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0.000018,
0.000018,
0.000018,
0.000018,
0.000018,
0.000018,
-0.000019
] | {
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"md_pressure": 1,
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} | [
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-0.088836,
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-0.04274
] | {
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1.30529,
1.305309,
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1.305331,
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6.684174
],
"spi... |
{
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"build_date": "2025-03-20 14:42:29.032854+00:00",
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} | 20 | [
"F",
"Fe",
"Li"
] | 3 | {
"Li": 2,
"Fe": 4,
"F": 14
} | {
"Li": 1,
"Fe": 2,
"F": 7
} | LiFe2F7 | AB2C7 | F-Fe-Li | 289.080161 | 2.890718 | 14.454008 | {
"crystal_system": "Monoclinic",
"symbol": "P2/c",
"number": 13,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0,
0
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"build_date": "2025-03-20 14:41:00.844097+00:00",
"license": null
} | 4 | [
"F",
"Os"
] | 2 | {
"Os": 3,
"F": 1
} | {
"Os": 3,
"F": 1
} | Os3F | AB3 | F-Os | 922.485929 | 1.06148 | 230.621482 | {
"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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133.6359484285
... | -33.09665 | [
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9.82383572,
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] | matpes-20240214_1186354_54 | 0 | PBE | null | -6.00257 | [
0.8329524186,
1.2103059597,
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] | [
13.89929,
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} | [
0.012397,
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] | {
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],
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[
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... |
{
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"build_date": "2025-03-20 14:41:46.049013+00:00",
"license": null
} | 3 | [
"Ba",
"Na",
"Sn"
] | 3 | {
"Ba": 1,
"Na": 1,
"Sn": 1
} | {
"Ba": 1,
"Na": 1,
"Sn": 1
} | BaNaSn | ABC | Ba-Na-Sn | 114.147035 | 4.059105 | 38.049012 | {
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"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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],
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]
],
"pbc": [... | -8.974676 | [
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] | [
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0,
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] | mp-962067 | 0 | PBE | -0.192764 | -2.235558 | [
0,
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} | [
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],
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[
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[
0.000001,
0.000001... |
{
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} | 4 | [
"Cs",
"Hg",
"Te"
] | 3 | {
"Cs": 2,
"Hg": 1,
"Te": 1
} | {
"Cs": 2,
"Hg": 1,
"Te": 1
} | Cs2HgTe | ABC2 | Cs-Hg-Te | 162.679694 | 6.063213 | 40.669923 | {
"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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6.1223066575... | -5.544513 | [
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[
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] | [
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26.28201646,
39.31159629,
24.67370459,
30.33206743,
-40.02828022
] | matpes-20240214_1185537_2 | 0 | PBE | null | -1.151906 | [
0.3821517131,
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1.2035188514,
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] | [
8.447183,
8.44287,
12.396948,
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0.000243
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} | [
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],
"dipoles": [
[
0.057043,
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... |
{
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} | 33 | [
"Fe",
"O",
"S"
] | 3 | {
"Fe": 3,
"S": 6,
"O": 24
} | {
"Fe": 1,
"S": 2,
"O": 8
} | Fe(SO4)2 | AB2C8 | Fe-O-S | 465.185469 | 2.655484 | 14.096529 | {
"crystal_system": "Trigonal",
"symbol": "R3",
"number": 146,
"point_group": "3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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0
],
[
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0
],
[
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0,
6.960625
]
],
"pbc": [
... | -203.842789 | [
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0,
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],
[
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0,
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],
[
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[
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],
[
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],
... | [
-21.26437943,
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] | mp-771312 | 0 | PBE | -1.075025 | -4.589515 | [
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1.6736324481,
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7.119241,
7.119245,
7.215176,
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7.132391,
7.217365,
7.225761,
7.2... | [
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0.175898,
0.186763... | {
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} | [
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... | {
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{
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"build_date": "2025-03-20 14:41:53.096187+00:00",
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} | 16 | [
"Al",
"C",
"Mg",
"O"
] | 4 | {
"Mg": 6,
"Al": 1,
"C": 1,
"O": 8
} | {
"Mg": 6,
"Al": 1,
"C": 1,
"O": 8
} | Mg6AlCO8 | ABC6D8 | Al-C-Mg-O | 196.156552 | 2.648117 | 12.259785 | {
"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
],
[
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... | -93.852242 | [
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],
[
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],
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],
[
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],
[
-0.47464615,
0.5809567... | [
-25.48403595,
3.58399546,
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-17.54291805,
-21.37838401,
6.16138716
] | matpes-20240214_1033060_5 | 0 | PBE | null | -4.99611 | [
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] | {
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
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],
"bond_order_sums": [
1.396747,
1.512519,
1.48687... |
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