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 14:41:17.611069+00:00",
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} | 7 | [
"Mn",
"Nd",
"O",
"Sr"
] | 4 | {
"Sr": 1,
"Nd": 1,
"Mn": 1,
"O": 4
} | {
"Sr": 1,
"Nd": 1,
"Mn": 1,
"O": 4
} | SrNdMnO4 | ABCD4 | Mn-Nd-O-Sr | 95.214437 | 6.117908 | 13.602062 | {
"crystal_system": "Tetragonal",
"symbol": "I4mm",
"number": 107,
"point_group": "4mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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[
1.928475,
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],
[
1.928475,
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... | -55.349678 | [
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] | [
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] | mp-1217982 | 0 | PBE | -2.644147 | -5.76413 | [
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} | [
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1.1998,
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-0.688852,
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2.237796,
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"spin_moments": [
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3.606772,
... |
{
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"build_date": "2025-03-20 14:40:05.356665+00:00",
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} | 3 | [
"Fe",
"Li",
"P"
] | 3 | {
"Li": 1,
"Fe": 1,
"P": 1
} | {
"Li": 1,
"Fe": 1,
"P": 1
} | LiFeP | ABC | Fe-Li-P | 38.283023 | 4.066861 | 12.761008 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
2.1700644671,
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1.9532715244
... | -15.418993 | [
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[
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],
[
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] | [
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104.47383055,
-52.97737449,
-99.27279599,
-60.30749304,
85.08974409
] | matpes-20240214_1008925_35 | 0 | PBE | null | -3.309538 | [
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1.1008705613,
1.3192067218
] | [
2.182565,
13.778137,
6.039298
] | [
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0.020274
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 166,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.35587,
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] | {
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],
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],
"dipoles": [
[
-0.005233,
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0.003561
],
[
-0.020379,
-0.002726... |
{
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"build_date": "2025-03-20 14:42:09.424924+00:00",
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} | 3 | [
"Au",
"Ge",
"Yb"
] | 3 | {
"Yb": 1,
"Ge": 1,
"Au": 1
} | {
"Yb": 1,
"Ge": 1,
"Au": 1
} | YbGeAu | ABC | Au-Ge-Yb | 73.440358 | 10.008556 | 24.480119 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"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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0
],
[
0.3191920531,
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2.5217469553
... | -12.143793 | [
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[
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],
[
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] | [
14.9422622,
-17.6966732,
6.23927157,
-26.04516354,
-6.7642623,
11.25657141
] | matpes-20240214_1215498_52 | 0 | PBE | null | -3.113116 | [
0.2644918306,
0.512833501,
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] | [
22.787887,
14.232353,
11.979759
] | [
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 51,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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],
"dipoles": [
[
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0.000663
],
[
0.004354,
-0.100... |
{
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} | 4 | [
"Al",
"Gd"
] | 2 | {
"Gd": 3,
"Al": 1
} | {
"Gd": 3,
"Al": 1
} | Gd3Al | AB3 | Al-Gd | 123.757083 | 6.691845 | 30.939271 | {
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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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3.3539043159
... | -38.290261 | [
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[
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[
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] | [
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-25.65576334,
-1.40637396,
-5.6531575,
9.24753828
] | matpes-20240214_1184417_0 | 0 | PBE | null | -3.431833 | [
0.4890286555,
0.1011974544,
0.5764988228,
0.9450363983
] | [
17.59674,
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7.493735,
7.508709,
7.371615,
0.032508
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 105,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.173331,
-0.013411,
0.176787,
-0.336707
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"bond_order_sums": [
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"dipoles": [
[
-0.006314,
-0.292562,
0.008706
... |
{
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"build_date": "2025-03-20 14:40:38.658962+00:00",
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} | 2 | [
"Be",
"Te"
] | 2 | {
"Be": 1,
"Te": 1
} | {
"Be": 1,
"Te": 1
} | BeTe | AB | Be-Te | 39.396971 | 5.758053 | 19.698485 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"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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-0.3837437711,
3.1162901763
... | -6.532831 | [
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],
[
0.08566869,
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] | [
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110.76291928,
65.86723026,
-34.77092397,
47.62705822,
70.51748264
] | matpes-20240214_252_13 | 0 | PBE | null | -2.916448 | [
0.152484247,
0.152484247
] | [
2.641988,
7.358011
] | [
0.000107,
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"md_step": 19,
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} | [
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[
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],
"rsquared_... |
{
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} | 4 | [
"Ga",
"Tc",
"U"
] | 3 | {
"U": 1,
"Ga": 1,
"Tc": 2
} | {
"U": 1,
"Ga": 1,
"Tc": 2
} | UGaTc2 | ABC2 | Ga-Tc-U | 66.430131 | 12.592173 | 16.607533 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
3.21061322,
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... | -35.273546 | [
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[
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[
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[
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] | [
31.61223447,
30.12268584,
31.03109588,
0.42227073,
-0.28269581,
-0.12129962
] | mp-865421 | 0 | PBE | -0.139031 | -5.906224 | [
0.0000563437,
0.0001433489,
0.0075280829,
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] | [
13.258111,
12.950454,
13.396595,
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} | [
0.407283,
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0.012549,
0.012559
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"dipoles": [
[
-0.000023,
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-0.000033
... |
{
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"build_date": "2025-03-20 14:41:04.552375+00:00",
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} | 10 | [
"Mo",
"O"
] | 2 | {
"Mo": 2,
"O": 8
} | {
"Mo": 1,
"O": 4
} | MoO4 | AB4 | Mo-O | 132.62678 | 4.004962 | 13.262678 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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],
[
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0
],
[
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... | -72.31336 | [
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[
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[
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[
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-2.4407969,... | [
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-16.51008614,
-95.1716101,
-26.47248664,
-0.9238966,
9.63556668
] | matpes-20240214_1206498_5 | 0 | PBE | null | -5.073383 | [
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3.184261883,
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3.9089577688,
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0.001434,
0.001002,
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0.000145
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} | [
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-0.19049,
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2.106417,
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2.039965,
2.02... |
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} | 6 | [
"Cu",
"F",
"Se",
"Sm"
] | 4 | {
"Sm": 2,
"Cu": 1,
"Se": 2,
"F": 1
} | {
"Sm": 2,
"Cu": 1,
"Se": 2,
"F": 1
} | Sm2CuSe2F | ABC2D2 | Cu-F-Se-Sm | 145.128112 | 6.192169 | 24.188019 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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} | 4 | [
"Ge",
"Os"
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"Ge": 3,
"Os": 1
} | {
"Ge": 3,
"Os": 1
} | Ge3Os | AB3 | Ge-Os | 68.836965 | 9.845713 | 17.209241 | {
"crystal_system": "Triclinic",
"symbol": "P1",
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} | 28 | [
"Ce",
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} | {
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} | Ce2Ga9CoGe2 | AB2C2D9 | Ce-Co-Ga-Ge | 538.216514 | 6.861328 | 19.222018 | {
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14.7958... | [
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} | [
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{
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} | 4 | [
"Al",
"Co",
"Ti"
] | 3 | {
"Ti": 1,
"Al": 1,
"Co": 2
} | {
"Ti": 1,
"Al": 1,
"Co": 2
} | TiAlCo2 | ABC2 | Al-Co-Ti | 53.019901 | 6.035671 | 13.254975 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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} | {
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[
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... | -25.666979 | [
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[
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[
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] | [
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43.78838987,
88.51345898,
165.3654063,
49.27536603,
-203.42842086
] | matpes-20240214_5407_0 | 0 | PBE | null | -4.928159 | [
0.3955267188,
0.6524671551,
0.5797795619,
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8.86982,
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10.319913,
10.38973
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} | [
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"dipoles": [
[
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... |
{
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"build_date": "2025-03-20 14:41:10.406975+00:00",
"license": null
} | 4 | [
"N",
"Na"
] | 2 | {
"Na": 1,
"N": 3
} | {
"Na": 1,
"N": 3
} | NaN3 | AB3 | N-Na | 56.7437 | 1.902439 | 14.185925 | {
"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
],
[
-0.0242163705,
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4.8369276765
... | -26.36631 | [
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[
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-0.60380355,
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[
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[
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] | [
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41.38670722,
0.6462431,
20.59413837,
-6.92016115
] | matpes-20240214_1064952_5 | 3.968 | PBE | null | -4.190265 | [
0.2498394219,
1.5229745252,
0.7519504771,
0.7483505901
] | [
6.124311,
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5.149105,
5.33704
] | [
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.000001,
-0.000025,
-0.000037
],
"dipoles": [
[
-0.006094,
-0.005781,
0.00495... |
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