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 | [
"Ba",
"Mg",
"Si"
] | 3 | {
"Ba": 1,
"Mg": 2,
"Si": 2
} | {
"Ba": 1,
"Mg": 2,
"Si": 2
} | Ba(MgSi)2 | AB2C2 | Ba-Mg-Si | 148.239811 | 2.712023 | 29.647962 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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[
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... | -15.922373 | [
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[
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"md_step": 918,
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} | [
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"dipoles": [
[
-0... |
{
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"build_date": "2025-03-20 14:40:02.116533+00:00",
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} | 2 | [
"As",
"U"
] | 2 | {
"U": 1,
"As": 1
} | {
"U": 1,
"As": 1
} | UAs | AB | As-U | 42.085394 | 12.347907 | 21.042697 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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[
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[
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... | -15.17121 | [
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],
[
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] | [
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197.0319701,
-9.59578143,
21.70357941,
-4.5309967,
132.06223905
] | matpes-20240214_21087_44 | 0 | PBE | null | -4.412767 | [
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] | [
13.306487,
5.693513
] | [
0.455509,
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 43,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.390254,
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"bond_order_sums": [
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"spin_moments": [
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"dipoles": [
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0.011138
],
[
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]
],
"rsquared_m... |
{
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} | 5 | [
"C",
"Cd",
"O"
] | 3 | {
"Cd": 1,
"C": 1,
"O": 3
} | {
"Cd": 1,
"C": 1,
"O": 3
} | CdCO3 | ABC3 | C-Cd-O | 63.190054 | 4.530934 | 12.638011 | {
"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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... | -30.266636 | [
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],
[
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] | [
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46.14509523,
62.60631953,
17.00326916,
-28.36250491,
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] | matpes-20240214_654812_6 | 1.8642 | PBE | null | -4.869869 | [
2.1581708207,
3.628347008,
1.2253559532,
2.5438136381,
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0,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 29,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:40:49.662499+00:00",
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} | 8 | [
"Al",
"Fe",
"Mn"
] | 3 | {
"Mn": 2,
"Al": 4,
"Fe": 2
} | {
"Mn": 1,
"Al": 2,
"Fe": 1
} | MnAl2Fe | ABC2 | Al-Fe-Mn | 121.803849 | 4.491933 | 15.225481 | {
"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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... | -46.568669 | [
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[
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[
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-0.1409688... | [
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-0.88455874,
-60.80869983,
81.3460004,
6.78870774,
-25.60599976
] | matpes-20240214_1093629_13 | 0 | PBE | null | -3.599779 | [
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0.6946157305,
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} | [
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0.317999,
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],
"spin_moments": [
2.760088,
... |
{
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"build_date": "2025-03-20 14:41:32.948655+00:00",
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} | 14 | [
"Ce",
"Zn"
] | 2 | {
"Ce": 3,
"Zn": 11
} | {
"Ce": 3,
"Zn": 11
} | Ce3Zn11 | A3B11 | Ce-Zn | 259.190875 | 7.302574 | 18.513634 | {
"crystal_system": "Orthorhombic",
"symbol": "Immm",
"number": 71,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
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... | -33.919849 | [
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[
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[
... | [
15.72589959,
9.64856747,
6.47579705,
0.00001423,
0,
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] | mp-862292 | 0 | PBE | -0.283869 | -2.10641 | [
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} | [
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3... |
{
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"build_date": "2025-03-20 14:41:41.740411+00:00",
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} | 12 | [
"Au",
"Cr",
"Sn"
] | 3 | {
"Cr": 2,
"Sn": 9,
"Au": 1
} | {
"Cr": 2,
"Sn": 9,
"Au": 1
} | Cr2Sn9Au | AB2C9 | Au-Cr-Sn | 287.24489 | 7.916093 | 23.937074 | {
"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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... | -55.196474 | [
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[
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0.50230... | [
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8.03861628,
-5.83120248,
8.79963243,
7.0414832,
-6.25916995
] | matpes-20240214_1226400_3 | 0 | PBE | null | -3.16688 | [
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3.201135... |
{
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"build_date": "2025-03-20 14:40:14.574930+00:00",
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} | 2 | [
"La",
"Tl"
] | 2 | {
"La": 1,
"Tl": 1
} | {
"La": 1,
"Tl": 1
} | LaTl | AB | La-Tl | 82.433395 | 6.915212 | 41.216698 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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[
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... | -6.916875 | [
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[
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] | [
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-35.50941491,
16.92405429,
34.12488712,
-37.92107244,
-21.20653824
] | matpes-20240214_11488_19 | 0 | PBE | null | -3.054765 | [
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0.6153625038
] | [
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14.145947
] | [
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"O": 12
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} | 17 | [
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} | 8 | [
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} | {
"Cr": 2,
"Ga": 1,
"N": 1
} | Cr2GaN | ABC2 | Cr-Ga-N | 91.439483 | 6.818051 | 11.429935 | {
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} | 28 | [
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"Fe": 1,
"Mo": 4
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... | -259.894324 | [
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} | [
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0.218408,
0.186205,
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0.01... |
{
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} | 3 | [
"Ce",
"Cu",
"In"
] | 3 | {
"Ce": 1,
"In": 1,
"Cu": 1
} | {
"Ce": 1,
"In": 1,
"Cu": 1
} | CeInCu | ABC | Ce-Cu-In | 73.596033 | 7.185829 | 24.532011 | {
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"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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... | -11.764073 | [
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[
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[
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32.09761404,
54.73984158,
28.05365446,
30.42531673,
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-35.3826275
] | matpes-20240214_1226866_4 | 0 | PBE | null | -3.297821 | [
0.8582970771,
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11.039206,
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17.627104
] | [
1.316371,
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} | [
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0.16174
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{
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"build_date": "2025-03-20 14:41:03.204571+00:00",
"license": null
} | 4 | [
"Cd",
"Pt",
"Zr"
] | 3 | {
"Zr": 1,
"Cd": 1,
"Pt": 2
} | {
"Zr": 1,
"Cd": 1,
"Pt": 2
} | ZrCdPt2 | ABC2 | Cd-Pt-Zr | 81.510467 | 12.097012 | 20.377617 | {
"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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3.2452212418
... | -22.913597 | [
[
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[
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1.03052864
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[
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] | [
-43.42261506,
-53.80628039,
37.87911843,
40.24489938,
-40.95199905,
-30.56712922
] | matpes-20240214_1093899_4 | 0 | PBE | null | -4.914383 | [
0.8415704618,
0.590876233,
1.103650149,
0.9559084664
] | [
10.325169,
11.797442,
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] | [
0.000335,
0.00002,
0.000004,
0.000037
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"materials_project_version": "v2022.10.28",
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 18,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.161342,
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-0.099672
] | {
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-0.562391,
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"bond_order_sums": [
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"dipoles": [
[
-0.019705,
-0.009062,
-0.01727... |
{
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"build_date": "2025-03-20 14:41:49.050849+00:00",
"license": null
} | 4 | [
"Ba",
"Pm"
] | 2 | {
"Ba": 1,
"Pm": 3
} | {
"Ba": 1,
"Pm": 3
} | BaPm3 | AB3 | Ba-Pm | 153.604137 | 6.187147 | 38.401034 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"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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[
-2.708781,
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[
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],
[
2.708781,
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... | -25.398561 | [
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[
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[
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] | [
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16.33178103,
0,
0,
0
] | mp-1183326 | 0 | PBE | 0.207023 | -2.193245 | [
0,
0,
0,
0
] | [
9.760169,
15.089407,
15.067892,
15.082532
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0.346454,
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5.248381
] | {
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"md_ensemble": null,
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} | [
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],
"dipoles": [
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[
0,
... |
{
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"build_date": "2025-03-20 14:41:26.627287+00:00",
"license": null
} | 20 | [
"Co",
"Mg",
"O",
"Pr"
] | 4 | {
"Pr": 2,
"Mg": 2,
"Co": 4,
"O": 12
} | {
"Pr": 1,
"Mg": 1,
"Co": 2,
"O": 6
} | PrMg(CoO3)2 | ABC2D6 | Co-Mg-O-Pr | 215.771031 | 5.834607 | 10.788552 | {
"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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],
"pbc": [
... | -139.25495 | [
[
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-0.20600075
],
[
-0.1147373,
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[
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0.13278361
],
[
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[
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0.433053... | [
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-92.95220323,
-140.34393075,
-6.99867865,
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] | mp-1044571 | 0 | PBE | -1.887639 | -5.487672 | [
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... | [
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-0.038802,
-0.066718,
-0.062047,
-0.040651,
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-0.01913
] | {
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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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"build_date": "2025-03-20 14:41:16.513071+00:00",
"license": null
} | 5 | [
"Fe",
"Ge",
"Np"
] | 3 | {
"Np": 1,
"Fe": 2,
"Ge": 2
} | {
"Np": 1,
"Fe": 2,
"Ge": 2
} | Np(FeGe)2 | AB2C2 | Fe-Ge-Np | 83.924756 | 9.773713 | 16.784951 | {
"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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],
[
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3.9701566498,
0
],
[
-1.3762098774,
-0.3548845411,
3.3888361328
... | -37.049962 | [
[
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-0.26280579,
-0.27105463
],
[
-2.13254329,
1.03214759,
-0.82293808
],
[
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1.12633221
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[
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0.27757347,
-0.0461533
],
[
-1.07542813,
0.37480464,
0.0138138
]
] | [
-63.18984744,
11.73318558,
-51.9696292,
4.74810838,
-70.22055784,
-124.36601215
] | matpes-20240214_672953_45 | 0 | PBE | null | -4.315413 | [
0.5288171456,
2.5080463741,
2.7041277575,
0.8783860256,
1.1389534679
] | [
14.024799,
14.17952,
14.21339,
14.30305,
14.279242
] | [
-0.001252,
0.014353,
0.010674,
-0.000189,
-0.000022
] | {
"original_mp_id": "mp-672953",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 7,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.534352,
0.09697,
0.097461,
-0.394137,
-0.334646
] | {
"partial_charges": [
0.734401,
-0.175584,
-0.199705,
-0.197252,
-0.16186
],
"bond_order_sums": [
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],
"spin_moments": [
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0.01393,
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0.000045,
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],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"database_version": null,
"build_date": "2025-03-20 14:40:25.554820+00:00",
"license": null
} | 4 | [
"Cl",
"P",
"Re"
] | 3 | {
"Re": 2,
"P": 1,
"Cl": 1
} | {
"Re": 2,
"P": 1,
"Cl": 1
} | Re2PCl | ABC2 | Cl-P-Re | 65.492778 | 11.126604 | 16.373194 | {
"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,
0
],
[
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2.7636315379,
0
],
[
1.9968957082,
-0.798429448,
1.4224346061
... | -28.753364 | [
[
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0.36335287,
0.12933287
],
[
-0.41548563,
-0.56996832,
0.45941152
],
[
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-0.35272695
],
[
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] | [
123.88962302,
13.02965501,
-6.54161897,
9.55664771,
129.71174034,
-83.33501601
] | matpes-20240214_631413_75 | 0 | PBE | null | -4.334786 | [
0.6801700668,
0.8417547976,
0.5371241452,
0.6234997277
] | [
12.738306,
12.814626,
5.048903,
7.398165
] | [
0.000054,
-0.000288,
0.00014,
0.000072
] | {
"original_mp_id": "mp-631413",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 686,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.167472,
0.106557,
-0.267271,
-0.006757
] | {
"partial_charges": [
-0.079229,
-0.036297,
0.098061,
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],
"bond_order_sums": [
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4.126108,
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],
"spin_moments": [
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0.000117,
0.000054
],
"dipoles": [
[
-0.056628,
-0.042899,
0.037219... |
{
"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 14:41:22.584060+00:00",
"license": null
} | 4 | [
"Cd",
"Pm",
"Si"
] | 3 | {
"Pm": 2,
"Cd": 1,
"Si": 1
} | {
"Pm": 2,
"Cd": 1,
"Si": 1
} | Pm2CdSi | ABC2 | Cd-Pm-Si | 110.324208 | 6.479596 | 27.581052 | {
"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": [
[
3.7351765712,
0,
0
],
[
-0.6536484017,
3.5274767468,
0
],
[
-0.3352328178,
-0.622599379,
8.3732782217
... | -20.239192 | [
[
0.97433262,
0.52531256,
-0.25272905
],
[
-0.7145482,
-0.38223516,
-0.38524196
],
[
-0.07213283,
0.12963898,
0.05983643
],
[
-0.1876516,
-0.27271639,
0.57813458
]
] | [
20.28208606,
4.2388571,
38.45891929,
-71.7589409,
-30.01995404,
18.0178578
] | matpes-20240214_863654_5 | 0 | PBE | null | -2.305604 | [
1.1354071132,
0.8972704249,
0.1599681489,
0.6662033811
] | [
13.947,
13.955656,
12.748568,
5.348775
] | [
-4.645208,
0.504448,
-0.089137,
-0.059828
] | {
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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"
} | [
0.387886,
0.358426,
0.073321,
-0.819633
] | {
"partial_charges": [
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0.909025,
-0.661495,
-1.234457
],
"bond_order_sums": [
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2.630377,
3.764278
],
"spin_moments": [
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0.795738,
-0.024383,
-0.011412
],
"dipoles": [
[
-0.001581,
-0.004888,
0.1041... |
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