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 14:41:42.363726+00:00",
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} | 13 | [
"Fe",
"Ga",
"Sm"
] | 3 | {
"Sm": 1,
"Ga": 6,
"Fe": 6
} | {
"Sm": 1,
"Ga": 6,
"Fe": 6
} | Sm(GaFe)6 | AB6C6 | Fe-Ga-Sm | 203.297354 | 7.382005 | 15.638258 | {
"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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... | -75.00965 | [
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[
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[
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2.64465066,
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23.45549619
] | matpes-20240214_1219387_0 | 0 | PBE | null | -3.614336 | [
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1.903916,
1.844905,
2.531255,
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2.400984,
2.424893
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 812,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.571956,
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0.200108,
0.118947,
0.166746,
0.182152,
0.15109,
0.156562
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0.07606,
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0.06703,
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"bond_order_sums": [
2.993437,
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3.546526,
3.661879,
3.305611,
3.421795... |
{
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"build_date": "2025-03-20 14:41:07.256325+00:00",
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} | 14 | [
"Al",
"C",
"O"
] | 3 | {
"Al": 6,
"C": 1,
"O": 7
} | {
"Al": 6,
"C": 1,
"O": 7
} | Al6CO7 | AB6C7 | Al-C-O | 162.86205 | 2.914989 | 11.633004 | {
"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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0
],
[
-1.6013992101,
2.109920433,
3.1899289135
... | -96.84028 | [
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[
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],
[
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],
[
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-0.3... | [
9.54571439,
59.14289069,
-55.61140648,
66.60137965,
28.52033666,
-11.17044682
] | matpes-20240214_1228266_15 | 2.47 | PBE | null | -5.960624 | [
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0.6999763596,
0.4940158301,
1.1311189789,
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"md_pressure": 1,
"md_step": 960,
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} | [
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] | {
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1.727922,
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"bond_order_sums": [
2.632483,
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... |
{
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"build_date": "2025-03-20 14:41:38.070901+00:00",
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} | 28 | [
"La",
"Mn",
"O",
"Sr",
"Zn"
] | 5 | {
"Sr": 4,
"La": 4,
"Mn": 2,
"Zn": 2,
"O": 16
} | {
"Sr": 2,
"La": 2,
"Mn": 1,
"Zn": 1,
"O": 8
} | Sr2La2MnZnO8 | ABC2D2E8 | La-Mn-O-Sr-Zn | 385.268898 | 6.046119 | 13.759604 | {
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"symbol": "C2/m",
"number": 12,
"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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... | -199.139399 | [
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[
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[
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... | [
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] | mp-1173272 | 0 | PBE | -2.63308 | -5.766084 | [
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7.21... | [
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0.14... | {
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} | [
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-0.66918,
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-0.6883... | {
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{
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} | 6 | [
"B",
"Re",
"W"
] | 3 | {
"Re": 2,
"B": 2,
"W": 2
} | {
"Re": 1,
"B": 1,
"W": 1
} | ReBW | ABC | B-Re-W | 81.879295 | 15.447851 | 13.646549 | {
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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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... | -59.122031 | [
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[
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[
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0.95489... | [
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40.1333525,
-183.16122454,
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153.84084193
] | matpes-20240214_1219534_3 | 0 | PBE | null | -6.688155 | [
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} | [
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... |
{
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} | 4 | [
"Pt",
"Sc",
"Y"
] | 3 | {
"Y": 1,
"Sc": 1,
"Pt": 2
} | {
"Y": 1,
"Sc": 1,
"Pt": 2
} | YScPt2 | ABC2 | Pt-Sc-Y | 94.423413 | 9.215637 | 23.605853 | {
"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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2.2739264882... | -21.9389 | [
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] | [
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146.58925035,
-180.06512235,
-19.41488258,
5.11186079
] | matpes-20240214_1093852_5 | 0 | PBE | null | -4.136886 | [
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] | [
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"md_step": 308,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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[
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... |
{
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} | 8 | [
"Al",
"O"
] | 2 | {
"Al": 2,
"O": 6
} | {
"Al": 1,
"O": 3
} | AlO3 | AB3 | Al-O | 101.9441 | 2.442648 | 12.743012 | {
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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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3.1879189262
... | -45.26122 | [
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[
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-2.28842... | [
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28.14118512,
16.02331935,
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13.23431619,
75.92881984
] | matpes-20240214_2646975_13 | 0 | PBE | null | -4.44329 | [
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0.230892,
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{
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} | 6 | [
"C",
"Cr",
"La",
"Si"
] | 4 | {
"La": 1,
"Cr": 2,
"Si": 2,
"C": 1
} | {
"La": 1,
"Cr": 2,
"Si": 2,
"C": 1
} | LaCr2Si2C | ABC2D2 | C-Cr-La-Si | 117.459473 | 4.397767 | 19.576579 | {
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"symbol": "P1",
"number": 1,
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} | {
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[
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... | -40.480656 | [
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{
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} | 4 | [
"S",
"Sm",
"Yb"
] | 3 | {
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} | {
"Yb": 1,
"Sm": 1,
"S": 2
} | YbSmS2 | ABC2 | S-Sm-Yb | 90.043087 | 7.146675 | 22.510772 | {
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} | {
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... | -29.593289 | [
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] | [
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] | mp-1215454 | 0 | PBE | -2.15853 | -4.743506 | [
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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 14:41:17.078116+00:00",
"license": null
} | 5 | [
"Ge",
"Rh",
"Sr"
] | 3 | {
"Sr": 1,
"Ge": 2,
"Rh": 2
} | {
"Sr": 1,
"Ge": 2,
"Rh": 2
} | Sr(GeRh)2 | AB2C2 | Ge-Rh-Sr | 101.343878 | 7.188365 | 20.268776 | {
"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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-1.3126056666,
6.5561982967
... | -27.453473 | [
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[
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[
-0.06155191,
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] | [
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21.36279655,
16.69538777,
-3.56061948,
9.4153532,
3.89143909
] | matpes-20240214_10697_2 | 0 | PBE | null | -4.597285 | [
0.4087820436,
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0.9626087468,
0.5690505032,
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14.128382,
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15.782801,
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0.000458,
0.000237,
0.000522
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"md_pressure": 1,
"md_step": 343,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.286344,
-0.398405,
-0.370143,
0.203006,
0.279198
] | {
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0.918879,
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],
"dipoles": [
[
0.0018... |
{
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"build_date": "2025-03-20 14:40:53.117396+00:00",
"license": null
} | 5 | [
"Cl",
"N",
"O"
] | 3 | {
"N": 1,
"Cl": 1,
"O": 3
} | {
"N": 1,
"Cl": 1,
"O": 3
} | NClO3 | ABC3 | Cl-N-O | 126.348321 | 1.280845 | 25.269664 | {
"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,
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[
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4.0511338076,
0
],
[
-0.4311999521,
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4.4112400789
... | -23.702923 | [
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],
[
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[
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[
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1.09601471
],
[
-0.80268628,
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]
] | [
8.279984,
23.86087221,
69.08251198,
-8.91096714,
11.64587808,
5.52744824
] | matpes-20240214_1180304_16 | 0.7777 | PBE | null | -3.135671 | [
4.0945775541,
1.6854598934,
2.4443047868,
1.4939005579,
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6.005835,
6.006675
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0.001755,
0.991907,
0.995138
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"materials_project_version": "v2022.10.28",
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.065155,
-0.176271,
0.123829,
-0.007243,
-0.005471
] | {
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0.249358,
-0.338959,
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"bond_order_sums": [
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0.009978,
0.00141,
0.991431,
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],
"dipoles": [
[
0.... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:40.280612+00:00",
"license": null
} | 2 | [
"Ir",
"Re"
] | 2 | {
"Re": 1,
"Ir": 1
} | {
"Re": 1,
"Ir": 1
} | ReIr | AB | Ir-Re | 30.440907 | 20.642875 | 15.220454 | {
"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": [
[
2.792587979,
0,
0
],
[
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2.41757933,
0
],
[
-0.0082108871,
0.1476875416,
4.5088936747
... | -21.518294 | [
[
-0.48199157,
-0.14115455,
-0.54061402
],
[
0.48199157,
0.14115455,
0.54061402
]
] | [
-101.59302624,
-102.94520996,
-140.41434129,
-59.04708055,
14.22834691,
17.9869492
] | matpes-20240214_1219533_13 | 0 | PBE | null | -7.727995 | [
0.7379051424,
0.7379051424
] | [
12.650309,
9.349691
] | [
-0.000467,
-0.000533
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.083669,
0.083669
] | {
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0.0502
],
"bond_order_sums": [
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],
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-0.003154,
-0.022263
],
[
0.004403,
0.000659,
0.020835
]
],
"rsquared_mom... |
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