nsites int64 1 122 | elements listlengths 1 7 | nelements int64 1 7 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 19 | formula_anonymous stringclasses 988
values | chemsys stringlengths 1 19 | volume float64 4.66 9.61k | density float64 1 30 | density_atomic float64 3.7 330 | symmetry dict | structure dict | energy float64 -992.15 13.7 | forces listlengths 1 122 | stress listlengths 9 9 | matpes_id stringlengths 38 38 | bandgap null | functional stringclasses 1
value | formation_energy_per_atom null | cohesive_energy_per_atom null | abs_forces listlengths 1 122 | bader_charges null | bader_magmoms null | cm5_partial_charges listlengths 1 122 | ddec6 dict | provenance dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5 | [
"La",
"Nd",
"O",
"Tl"
] | 4 | {
"La": 1,
"Nd": 2,
"Tl": 1,
"O": 1
} | {
"La": 1,
"Nd": 2,
"Tl": 1,
"O": 1
} | LaNd2TlO | ABCD2 | La-Nd-O-Tl | 126.954554 | 8.472725 | 25.390911 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.03711782,
0,
0
],
[
0,
5.02033951,
0
],
[
0,
0,
5.02033951
]
],
"pbc": [
true,
... | -27.881066 | [
[
-0.09421976,
0.25556415,
-0.14022395
],
[
-0.02779777,
0.68452965,
-0.2506514
],
[
-0.88346573,
-0.30112835,
-1.32609196
],
[
0.54469752,
-0.40066883,
0.70066341
],
[
0.46078574,
-0.23829663,
1.0163039
]
] | [
-1.843603349,
0.113221658,
-0.795564395,
0.113221756,
-0.681022406,
-0.635354286,
-0.795564463,
-0.635354351,
-1.777071662
] | matpes-custom_67510f51969bff2ecc001acf | null | PBE | null | null | [
0.3063546215,
0.7295064647,
1.6216380193,
0.9737351353,
1.1410444335
] | null | null | [
0.360927,
0.441603,
0.427718,
-0.318238,
-0.91201
] | {
"partial_charges": [
0.817326,
0.85882,
0.852832,
-1.509263,
-1.019715
],
"bond_order_sums": [
3.099305,
2.94274,
2.991138,
3.515284,
2.443524
],
"spin_moments": [
0.000006,
-0.000004,
-0.000013,
0.000055,
0.00004
],
"dipoles": [
[
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Cl",
"Co",
"La"
] | 3 | {
"La": 2,
"Co": 1,
"Cl": 1
} | {
"La": 2,
"Co": 1,
"Cl": 1
} | La2CoCl | ABC2 | Cl-Co-La | 98.030702 | 6.304636 | 24.507675 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5304079,
0.07218284,
0
],
[
-0.96850963,
3.39572958,
0
],
[
0,
0,
8.12978196
]
],
"pbc"... | -21.428768 | [
[
0.31331309,
0.19387446,
-0.26577895
],
[
0.31481245,
0.39571095,
0.82235798
],
[
-0.6728617,
-0.30269997,
-0.10863509
],
[
0.04473616,
-0.28688544,
-0.44794394
]
] | [
-1.49909824,
0.043982122,
-0.635224432,
0.043981782,
-2.1473688,
-0.48123903,
-0.635224159,
-0.481239056,
0.260790047
] | matpes-custom_67510f51969bff2ecc001ad0 | null | PBE | null | null | [
0.4543025962,
0.9653842146,
0.7457692149,
0.5338149053
] | null | null | [
0.157748,
0.216213,
-0.179954,
-0.194007
] | {
"partial_charges": [
0.819421,
0.809545,
-1.125656,
-0.503311
],
"bond_order_sums": [
3.354954,
3.276491,
3.896736,
1.589341
],
"spin_moments": [
0.014225,
0.0214,
0.023563,
0.001632
],
"dipoles": [
[
-0.021788,
0.010678,
-0.042581
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Co",
"Mn",
"Ni",
"Tc"
] | 4 | {
"Mn": 2,
"Co": 1,
"Tc": 1,
"Ni": 1
} | {
"Mn": 2,
"Co": 1,
"Tc": 1,
"Ni": 1
} | Mn2CoTcNi | ABCD2 | Co-Mn-Ni-Tc | 69.785649 | 7.745288 | 13.95713 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.09168936,
0,
0
],
[
0,
4.16831767,
0
],
[
0,
0,
4.09168936
]
],
"pbc": [
true,
... | -35.025639 | [
[
-0.53118864,
0.4609873,
-0.79193027
],
[
0.08823521,
-1.7642397,
0.46691945
],
[
0.32921552,
0.55765773,
0.03917875
],
[
-0.13522122,
-0.10033435,
0.22641467
],
[
0.24895913,
0.84592901,
0.05941741
]
] | [
-3.31568812,
-0.233885269,
-0.912368622,
-0.233882287,
-8.848430529,
2.144377615,
-0.912380401,
2.144372995,
-15.024578476
] | matpes-custom_67510f51969bff2ecc001ad1 | null | PBE | null | null | [
1.0591620341,
1.8271127344,
0.6487680455,
0.2821619445,
0.8838025611
] | null | null | [
-0.085644,
-0.102702,
0.022291,
0.204868,
-0.038813
] | {
"partial_charges": [
0.113499,
0.014761,
-0.127902,
0.099313,
-0.099671
],
"bond_order_sums": [
4.022589,
4.186773,
3.804351,
3.876375,
4.940097
],
"spin_moments": [
2.741632,
2.181188,
0.139618,
-1.395284,
0.471516
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
7 | [
"K",
"Nb",
"P"
] | 3 | {
"K": 1,
"Nb": 4,
"P": 2
} | {
"K": 1,
"Nb": 4,
"P": 2
} | K(Nb2P)2 | AB2C4 | K-Nb-P | 135.296636 | 5.801247 | 19.328091 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.50805878,
0,
0
],
[
0,
4.50805878,
0
],
[
2.25402939,
2.25402939,
6.65744917
]
],
"pbc"... | -47.776573 | [
[
0.17868651,
-0.41675654,
-1.17216004
],
[
1.60626742,
0.03765356,
0.74951983
],
[
-1.09965181,
1.44811299,
-0.50062985
],
[
-0.36111485,
-0.66963101,
0.78009945
],
[
-1.65755276,
-0.95612017,
-0.64597869
],
[
0.78199309,
0.077... | [
-3.750733566,
1.856339787,
-2.581237319,
1.85633958,
-11.060894034,
4.015749744,
-2.581237799,
4.015750712,
-8.78124602
] | matpes-custom_67510f51969bff2ecc001ad2 | null | PBE | null | null | [
1.2568110605,
1.7729333859,
1.8859733778,
1.0896626892,
2.0196374426,
1.0115180085,
1.6024528357
] | null | null | [
0.895486,
0.285181,
0.18052,
0.231977,
0.196363,
-0.714762,
-1.074765
] | {
"partial_charges": [
0.711897,
0.130179,
0.204505,
0.242791,
0.163585,
-0.788273,
-0.664683
],
"bond_order_sums": [
1.898702,
4.571043,
4.270466,
4.761878,
5.140029,
3.056737,
5.384675
],
"spin_moments": [
-0.000085,
-0.000125,
-0.00088,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Mn",
"Na",
"Pt"
] | 3 | {
"Na": 2,
"Mn": 1,
"Pt": 2
} | {
"Na": 2,
"Mn": 1,
"Pt": 2
} | Na2MnPt2 | AB2C2 | Mn-Na-Pt | 94.760429 | 8.605563 | 18.952086 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.83260032,
0,
0
],
[
0,
4.83260032,
0
],
[
2.41630016,
2.41630016,
4.05756289
]
],
"pbc"... | -20.879355 | [
[
0.27271104,
0.11178519,
0.34553677
],
[
-1.00444523,
0.5409003,
0.40601534
],
[
0.06931697,
0.0112225,
-0.31514914
],
[
0.27290976,
-1.21575483,
-0.3046439
],
[
0.38950746,
0.55184684,
-0.13175907
]
] | [
-2.610540451,
-0.577868341,
1.843848949,
-0.577868292,
0.94854714,
-2.263240014,
1.843848452,
-2.26323989,
-0.726938068
] | matpes-custom_67510f51969bff2ecc001ad3 | null | PBE | null | null | [
0.4541617547,
1.2109218847,
0.3228773254,
1.2827109766,
0.6881943394
] | null | null | [
0.203102,
0.229526,
-0.016774,
-0.211746,
-0.204107
] | {
"partial_charges": [
0.745786,
0.757368,
0.333924,
-0.922498,
-0.91458
],
"bond_order_sums": [
1.043754,
1.110435,
2.401593,
3.009696,
2.97412
],
"spin_moments": [
-0.005114,
-0.002671,
4.187355,
0.321473,
0.316177
],
"dipoles": [
[
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Cd",
"Ga",
"Te",
"Zn"
] | 4 | {
"Zn": 12,
"Cd": 12,
"Ga": 24,
"Te": 12
} | {
"Zn": 1,
"Cd": 1,
"Ga": 2,
"Te": 1
} | ZnCdGa2Te | ABCD2 | Cd-Ga-Te-Zn | 1,917.684172 | 4.622559 | 31.961403 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.98384268,
0,
0
],
[
0,
11.25915894,
0
],
[
0,
0,
10.65589512
]
],
"pbc": [
true,... | -102.622192 | [
[
-0.00759783,
-0.02954863,
-0.00202294
],
[
-0.00482232,
-0.00951552,
0.00039162
],
[
0.00043024,
-0.01366825,
0.00108625
],
[
-0.00120198,
-0.02216059,
0.0054371
],
[
-0.00508591,
-0.02748493,
0.00199113
],
[
0.01041523,
-0.00... | [
0.207623668,
-0.0040133,
0.004741582,
-0.004013133,
-0.889146387,
0.00684353,
0.004741593,
0.006843674,
-0.02036894
] | matpes-custom_67510f51969bff2ecc001ad4 | null | PBE | null | null | [
0.0305768023,
0.0106748891,
0.013718094,
0.0228494762,
0.0280223564,
0.0136885811,
0.0265876826,
0.0230369746,
0.0154632652,
0.0668290188,
0.0501182293,
0.0092503891,
0.1326309542,
0.56968901,
0.3731835834,
0.2561545969,
0.3470343428,
0.3491485722,
0.6785079105,
0.6725944362,
... | null | null | [
0.088112,
0.086028,
0.08616,
0.087705,
0.086804,
0.084807,
0.085829,
0.086182,
0.0867,
0.085898,
0.085953,
0.085036,
0.291764,
0.295062,
0.286489,
0.287557,
0.269769,
0.285261,
0.286738,
0.293406,
0.272961,
0.289605,
0.290776,
0.280726,
-0.050712,
-0.052708,
-0.05... | {
"partial_charges": [
0.008757,
0.004672,
0.002758,
0.009907,
0.005686,
0.003083,
0.004086,
0.008647,
0.007377,
0.007016,
0.002429,
0.004769,
0.03578,
0.040556,
0.042507,
0.041271,
0.040326,
0.037302,
0.046074,
0.040387,
0.034426,
... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Au",
"In",
"N",
"Te"
] | 4 | {
"In": 1,
"Te": 2,
"Au": 1,
"N": 1
} | {
"In": 1,
"Te": 2,
"Au": 1,
"N": 1
} | InTe2AuN | ABCD2 | Au-In-N-Te | 132.686804 | 7.270947 | 26.537361 | {
"crystal_system": "orthorhombic",
"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.82074805,
0,
0
],
[
0,
5.82074805,
0
],
[
0,
0,
3.91624751
]
],
"pbc": [
true,
... | -15.057778 | [
[
-0.51219668,
-0.25585911,
-1.81214234
],
[
-0.08863202,
0.09841029,
-0.03265794
],
[
0.37352043,
-0.03171871,
0.01331834
],
[
0.05970521,
0.02337794,
-0.01841659
],
[
0.16760306,
0.16578959,
1.84989854
]
] | [
-0.940514651,
-0.017270222,
-0.224406545,
-0.017270292,
-0.893022719,
-0.172607247,
-0.224406003,
-0.172606674,
-1.278169392
] | matpes-custom_67510f51969bff2ecc001ad5 | null | PBE | null | null | [
1.9004392081,
0.1364066025,
0.3751012748,
0.0667114006,
1.8648596682
] | null | null | [
0.383079,
0.029394,
0.031395,
0.074886,
-0.518754
] | {
"partial_charges": [
0.973287,
-0.133756,
-0.130037,
-0.007111,
-0.702383
],
"bond_order_sums": [
3.81743,
2.417494,
2.420734,
1.754803,
2.518491
],
"spin_moments": [
0.090644,
0.301283,
0.312037,
0.041643,
0.87615
],
"dipoles": [
[
0... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Ca",
"Ga",
"Rh"
] | 3 | {
"Ca": 1,
"Ga": 1,
"Rh": 3
} | {
"Ca": 1,
"Ga": 1,
"Rh": 3
} | CaGaRh3 | ABC3 | Ca-Ga-Rh | 107.756704 | 6.449387 | 21.551341 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.75862447,
0,
0
],
[
0,
4.75862447,
0
],
[
0,
0,
4.75862447
]
],
"pbc": [
true,
... | -19.648253 | [
[
-0.1822949,
0.04608642,
-0.66009957
],
[
-0.0201863,
0.03129762,
-0.03813212
],
[
0.12273265,
0.14185104,
-0.01558644
],
[
0.08183081,
-0.15110137,
0.82767526
],
[
-0.00208225,
-0.06813371,
-0.11385714
]
] | [
-0.249411938,
-0.006296674,
-0.027231049,
-0.006296661,
-0.285788256,
0.060817775,
-0.027230819,
0.060817784,
-0.371866439
] | matpes-custom_67510f51969bff2ecc001ad6 | null | PBE | null | null | [
0.6863576553,
0.0533018414,
0.1882231602,
0.8453249325,
0.1327026244
] | null | null | [
-0.233398,
0.118089,
0.038661,
0.038021,
0.038627
] | {
"partial_charges": [
0.778036,
0.266058,
-0.348677,
-0.347874,
-0.347544
],
"bond_order_sums": [
3.632754,
1.917607,
3.013207,
3.016772,
3.010234
],
"spin_moments": [
-0.027297,
-0.007432,
0.615621,
0.614833,
0.616717
],
"dipoles": [
[
... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"As",
"Cd",
"Sb"
] | 3 | {
"Cd": 2,
"Sb": 2,
"As": 1
} | {
"Cd": 2,
"Sb": 2,
"As": 1
} | Cd2Sb2As | AB2C2 | As-Cd-Sb | 133.920645 | 6.736157 | 26.784129 | {
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4 | [
"K",
"Mg",
"Mo"
] | 3 | {
"K": 1,
"Mg": 2,
"Mo": 1
} | {
"K": 1,
"Mg": 2,
"Mo": 1
} | KMg2Mo | ABC2 | K-Mg-Mo | 104.547971 | 2.916892 | 26.136993 | {
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"symbol": "P1",
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16 | [
"Ba",
"N",
"Nd",
"Si"
] | 4 | {
"Ba": 2,
"Nd": 4,
"Si": 2,
"N": 8
} | {
"Ba": 1,
"Nd": 2,
"Si": 1,
"N": 4
} | BaNd2SiN4 | ABC2D4 | Ba-N-Nd-Si | 267.095375 | 6.340414 | 16.693461 | {
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"symbol": "P1",
"number": 1,
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12 | [
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"Na"
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"Na": 6,
"Au": 4
} | {
"K": 1,
"Na": 3,
"Au": 2
} | KNa3Au2 | AB2C3 | Au-K-Na | 354.340388 | 4.705034 | 29.528366 | {
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9 | [
"Co",
"Ga",
"Ti"
] | 3 | {
"Ti": 3,
"Ga": 4,
"Co": 2
} | {
"Ti": 3,
"Ga": 4,
"Co": 2
} | Ti3(Ga2Co)2 | A2B3C4 | Co-Ga-Ti | 132.369636 | 6.778653 | 14.707737 | {
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"symbol": "P1",
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} |
60 | [
"C",
"Ga",
"Ir",
"Si"
] | 4 | {
"Ga": 12,
"Si": 12,
"Ir": 12,
"C": 24
} | {
"Ga": 1,
"Si": 1,
"Ir": 1,
"C": 2
} | GaSiIrC2 | ABCD2 | C-Ga-Ir-Si | 805.038113 | 7.773353 | 13.417302 | {
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"symbol": "P1",
"number": 1,
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"pbc": [
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... | -355.207144 | [
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72 | [
"Cl",
"In",
"Re"
] | 3 | {
"In": 18,
"Re": 36,
"Cl": 18
} | {
"In": 1,
"Re": 2,
"Cl": 1
} | InRe2Cl | ABC2 | Cl-In-Re | 1,357.309033 | 11.510201 | 18.851514 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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72 | [
"Au",
"Cd",
"Cs"
] | 3 | {
"Cs": 32,
"Cd": 8,
"Au": 32
} | {
"Cs": 4,
"Cd": 1,
"Au": 4
} | Cs4CdAu4 | AB4C4 | Au-Cd-Cs | 3,380.208615 | 5.627403 | 46.947342 | {
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"symbol": "P1",
"number": 1,
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... | -143.384864 | [
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6 | [
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5 | [
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8 | [
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"N",
"Si"
] | 3 | {
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"N": 2
} | {
"Co": 1,
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"N": 1
} | CoSi2N | ABC2 | Co-N-Si | 93.761262 | 4.573183 | 11.720158 | {
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72 | [
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"Ga",
"Zn"
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"Al": 18,
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} | {
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"Ga": 1
} | AlZnCrGa | ABCD | Al-Cr-Ga-Zn | 1,105.630982 | 5.788255 | 15.355986 | {
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5 | [
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} | {
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} | ZrInAsSe2 | ABCD2 | As-In-Se-Zr | 145.766505 | 4.999663 | 29.153301 | {
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8 | [
"Ge",
"Mn",
"Rh"
] | 3 | {
"Mn": 2,
"Ge": 4,
"Rh": 2
} | {
"Mn": 1,
"Ge": 2,
"Rh": 1
} | MnGe2Rh | ABC2 | Ge-Mn-Rh | 129.988256 | 7.744523 | 16.248532 | {
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6 | [
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"In",
"Pb"
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"Ca": 1,
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"Pb": 2
} | {
"Ca": 1,
"In": 3,
"Pb": 2
} | CaIn3Pb2 | AB2C3 | Ca-In-Pb | 172.955802 | 7.670502 | 28.825967 | {
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80 | [
"Ag",
"In",
"Rb",
"Te"
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"Rb": 16,
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"Te": 32
} | {
"Rb": 1,
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"Te": 2
} | RbInAgTe2 | ABCD2 | Ag-In-Rb-Te | 2,996.101393 | 4.995672 | 37.451267 | {
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14 | [
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"Ge",
"Sr"
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7 | [
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"Si"
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96 | [
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"Sb"
] | 3 | {
"Ca": 48,
"Sb": 24,
"Br": 24
} | {
"Ca": 2,
"Sb": 1,
"Br": 1
} | Ca2SbBr | ABC2 | Br-Ca-Sb | 3,232.144453 | 3.474893 | 33.668171 | {
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4 | [
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"K"
] | 3 | {
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} | {
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} | K2CaCr | ABC2 | Ca-Cr-K | 169.33105 | 1.669754 | 42.332762 | {
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12 | [
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"Pm"
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"In": 2
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"Pm": 3,
"Dy": 2,
"In": 1
} | Pm3Dy2In | AB2C3 | Dy-In-Pm | 379.842171 | 7.648806 | 31.653514 | {
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8 | [
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"Li",
"Y"
] | 3 | {
"Li": 4,
"Y": 2,
"In": 2
} | {
"Li": 2,
"Y": 1,
"In": 1
} | Li2YIn | ABC2 | In-Li-Y | 201.845844 | 3.580386 | 25.23073 | {
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5 | [
"Au",
"Mg",
"Pt"
] | 3 | {
"Mg": 1,
"Pt": 1,
"Au": 3
} | {
"Mg": 1,
"Pt": 1,
"Au": 3
} | MgPtAu3 | ABC3 | Au-Mg-Pt | 106.911437 | 12.585333 | 21.382287 | {
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"symbol": "P1",
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10 | [
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"Ir",
"Rh"
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"Fe": 4,
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"Rh": 2
} | {
"Fe": 2,
"Ir": 2,
"Rh": 1
} | Fe2Ir2Rh | AB2C2 | Fe-Ir-Rh | 137.575116 | 14.460637 | 13.757512 | {
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72 | [
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4 | [
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"Te": 1
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5 | [
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8 | [
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"Tc"
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"H": 2,
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6 | [
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"La",
"Se"
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"La": 4,
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"Br": 1
} | {
"La": 4,
"Se": 1,
"Br": 1
} | La4SeBr | ABC4 | Br-La-Se | 190.307805 | 6.234278 | 31.717967 | {
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"symbol": "Imm2",
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5 | [
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"N",
"Tb"
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"Mg": 1,
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} | {
"Tb": 1,
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"Mg": 1,
"N": 1
} | TbDy2MgN | ABCD2 | Dy-Mg-N-Tb | 116.193469 | 7.463372 | 23.238694 | {
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"number": 1,
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5 | [
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"Pt",
"S"
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"Na": 1,
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"Pt": 1,
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} | {
"Na": 1,
"Cu": 2,
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"S": 1
} | NaCu2PtS | ABCD2 | Cu-Na-Pt-S | 114.969031 | 5.44848 | 22.993806 | {
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4 | [
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"Cl"
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"Ca": 1,
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"Cl": 2
} | {
"Ca": 1,
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"Cl": 2
} | CaAlCl2 | ABC2 | Al-Ca-Cl | 94.537678 | 2.423342 | 23.634419 | {
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8 | [
"Bi",
"Mn",
"Si"
] | 3 | {
"Mn": 4,
"Si": 2,
"Bi": 2
} | {
"Mn": 2,
"Si": 1,
"Bi": 1
} | Mn2SiBi | ABC2 | Bi-Mn-Si | 168.846636 | 6.824071 | 21.10583 | {
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"symbol": "P1",
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4 | [
"In",
"Ni",
"Tl"
] | 3 | {
"Tl": 2,
"In": 1,
"Ni": 1
} | {
"Tl": 2,
"In": 1,
"Ni": 1
} | Tl2InNi | ABC2 | In-Ni-Tl | 100.496733 | 9.621162 | 25.124183 | {
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"symbol": "P1",
"number": 1,
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... | -11.948374 | [
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} |
6 | [
"Mg",
"Tm",
"Y"
] | 3 | {
"Y": 1,
"Tm": 1,
"Mg": 4
} | {
"Y": 1,
"Tm": 1,
"Mg": 4
} | YTmMg4 | ABC4 | Mg-Tm-Y | 154.415207 | 3.818219 | 25.735868 | {
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"symbol": "P1",
"number": 1,
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4 | [
"Pb",
"Sr",
"Tc"
] | 3 | {
"Sr": 1,
"Tc": 1,
"Pb": 2
} | {
"Sr": 1,
"Tc": 1,
"Pb": 2
} | SrTcPb2 | ABC2 | Pb-Sr-Tc | 112.427403 | 8.862222 | 28.106851 | {
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"number": 1,
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... | -17.72292 | [
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8 | [
"Al",
"O",
"Tl"
] | 3 | {
"Al": 2,
"Tl": 2,
"O": 4
} | {
"Al": 1,
"Tl": 1,
"O": 2
} | AlTlO2 | ABC2 | Al-O-Tl | 129.491778 | 6.754492 | 16.186472 | {
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"symbol": "P1",
"number": 1,
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} |
11 | [
"Ga",
"Tc",
"Zn"
] | 3 | {
"Zn": 2,
"Ga": 8,
"Tc": 1
} | {
"Zn": 2,
"Ga": 8,
"Tc": 1
} | Zn2Ga8Tc | AB2C8 | Ga-Tc-Zn | 195.46024 | 6.682604 | 17.769113 | {
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"symbol": "P1",
"number": 1,
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]... | -34.918343 | [
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4 | [
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"Ga"
] | 3 | {
"Ga": 1,
"Co": 2,
"Au": 1
} | {
"Ga": 1,
"Co": 2,
"Au": 1
} | GaCo2Au | ABC2 | Au-Co-Ga | 53.627558 | 11.907501 | 13.406889 | {
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... | -19.941155 | [
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5 | [
"Ag",
"K",
"Mo"
] | 3 | {
"K": 1,
"Ag": 1,
"Mo": 3
} | {
"K": 1,
"Ag": 1,
"Mo": 3
} | KAgMo3 | ABC3 | Ag-K-Mo | 91.679006 | 7.875085 | 18.335801 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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],
"pbc": [
true,
... | -21.929065 | [
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4 | [
"Br",
"Co"
] | 2 | {
"Co": 3,
"Br": 1
} | {
"Co": 3,
"Br": 1
} | Co3Br | AB3 | Br-Co | 52.917576 | 8.055288 | 13.229394 | {
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8 | [
"Br",
"I",
"Zn"
] | 3 | {
"Zn": 2,
"I": 2,
"Br": 4
} | {
"Zn": 1,
"I": 1,
"Br": 2
} | ZnIBr2 | ABC2 | Br-I-Zn | 326.487126 | 3.581835 | 40.810891 | {
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"symbol": "P1",
"number": 1,
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3 | [
"As",
"Bi",
"Pa"
] | 3 | {
"Pa": 1,
"Bi": 1,
"As": 1
} | {
"Pa": 1,
"Bi": 1,
"As": 1
} | PaBiAs | ABC | As-Bi-Pa | 83.136369 | 10.285203 | 27.712123 | {
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"symbol": "P-6m2",
"number": 187,
"point_group": "-6m2",
"symprec": 0.1,
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} | {
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... | -18.778889 | [
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10 | [
"Au",
"La",
"Th"
] | 3 | {
"La": 5,
"Th": 1,
"Au": 4
} | {
"La": 5,
"Th": 1,
"Au": 4
} | La5ThAu4 | AB4C5 | Au-La-Th | 282.844563 | 10.065178 | 28.284456 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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],
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... | -50.596232 | [
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4 | [
"Co",
"Se"
] | 2 | {
"Co": 1,
"Se": 3
} | {
"Co": 1,
"Se": 3
} | CoSe3 | AB3 | Co-Se | 70.324331 | 6.984913 | 17.581083 | {
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"number": 1,
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... | -14.904922 | [
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10 | [
"Cl",
"Pt",
"Pu"
] | 3 | {
"Pu": 4,
"Pt": 1,
"Cl": 5
} | {
"Pu": 4,
"Pt": 1,
"Cl": 5
} | Pu4PtCl5 | AB4C5 | Cl-Pt-Pu | 267.927776 | 8.356678 | 26.792778 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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5 | [
"Ag",
"Mg",
"Tl"
] | 3 | {
"Mg": 1,
"Tl": 3,
"Ag": 1
} | {
"Mg": 1,
"Tl": 3,
"Ag": 1
} | MgTl3Ag | ABC3 | Ag-Mg-Tl | 165.351518 | 7.484891 | 33.070304 | {
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"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
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... | -8.681471 | [
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6 | [
"Be",
"Ho",
"Tm"
] | 3 | {
"Ho": 1,
"Tm": 1,
"Be": 4
} | {
"Ho": 1,
"Tm": 1,
"Be": 4
} | HoTmBe4 | ABC4 | Be-Ho-Tm | 88.12396 | 6.970357 | 14.687327 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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... | -23.165491 | [
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-0.1969... | [
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12 | [
"Ge",
"Hf",
"Li",
"N"
] | 4 | {
"Li": 2,
"Hf": 2,
"Ge": 2,
"N": 6
} | {
"Li": 1,
"Hf": 1,
"Ge": 1,
"N": 3
} | LiHfGeN3 | ABCD3 | Ge-Hf-Li-N | 158.719 | 6.279185 | 13.226583 | {
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"symbol": "P1",
"number": 1,
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5 | [
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"Ca",
"Pd"
] | 3 | {
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"Pd": 3
} | {
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5 | [
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"N",
"Ru"
] | 3 | {
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"Ru": 2,
"N": 1
} | {
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"Ru": 2,
"N": 1
} | La2Ru2N | AB2C2 | La-N-Ru | 109.195484 | 7.511629 | 21.839097 | {
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5 | [
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"B",
"Li"
] | 3 | {
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"B": 3,
"Au": 1
} | {
"Li": 1,
"B": 3,
"Au": 1
} | LiB3Au | ABC3 | Au-B-Li | 75.468148 | 5.200244 | 15.09363 | {
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4 | [
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"Pm"
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} | PmMgPPd | ABCD | Mg-P-Pd-Pm | 80.099321 | 6.358172 | 20.02483 | {
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60 | [
"Ag",
"P",
"S",
"Se"
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"S": 24
} | {
"Ag": 1,
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"S": 2
} | AgPSeS2 | ABCD2 | Ag-P-S-Se | 1,354.591569 | 4.147308 | 22.576526 | {
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10 | [
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"F",
"Te"
] | 3 | {
"Te": 2,
"Cl": 2,
"F": 6
} | {
"Te": 1,
"Cl": 1,
"F": 3
} | TeClF3 | ABC3 | Cl-F-Te | 209.604607 | 3.486552 | 20.960461 | {
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72 | [
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"Ta"
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"Ta": 36,
"Sb": 18
} | {
"Sc": 1,
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} | ScTa2Sb | ABC2 | Sb-Sc-Ta | 1,479.204574 | 10.681448 | 20.544508 | {
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5 | [
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} | RbNaSc3 | ABC3 | Na-Rb-Sc | 180.472841 | 2.238848 | 36.094568 | {
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72 | [
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16 | [
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72 | [
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72 | [
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} | {
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72 | [
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"K": 36,
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} | {
"K": 2,
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} | K2AgPd | ABC2 | Ag-K-Pd | 2,203.605842 | 3.967263 | 30.605637 | {
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80 | [
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"Y"
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} | {
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} | Y12Ga3N5 | A3B5C12 | Ga-N-Y | 1,818.856682 | 4.915629 | 22.735709 | {
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5 | [
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"Ba": 1,
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} | {
"Ba": 1,
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"S": 2
} | BaTaTeS2 | ABCD2 | Ba-S-Ta-Te | 174.040523 | 4.866011 | 34.808105 | {
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10 | [
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5 | [
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] | 3 | {
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60 | [
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"W",
"Y"
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} | {
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} | YHfSbW2 | ABCD2 | Hf-Sb-W-Y | 1,535.058507 | 9.824424 | 25.584308 | {
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10 | [
"K",
"Mn",
"Te"
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"Mn": 2,
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} | {
"K": 2,
"Mn": 1,
"Te": 2
} | K2MnTe2 | AB2C2 | K-Mn-Te | 374.242736 | 3.446132 | 37.424274 | {
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11 | [
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"Rh"
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} | Cr2OsRh8 | AB2C8 | Cr-Os-Rh | 160.748655 | 11.543464 | 14.613514 | {
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90 | [
"Hg",
"Rb",
"Te"
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} | {
"Rb": 2,
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} | Rb2HgTe2 | AB2C2 | Hg-Rb-Te | 4,019.009944 | 4.661009 | 44.655666 | {
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10 | [
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72 | [
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"Ba",
"Mg",
"Zn"
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5 | [
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} | {
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} | TcPtC2I | ABCD2 | C-I-Pt-Tc | 87.096877 | 8.465237 | 17.419375 | {
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4 | [
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"W"
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} | K2TcW | ABC2 | K-Tc-W | 125.021271 | 4.782025 | 31.255318 | {
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4 | [
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"Re"
] | 3 | {
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"Mg": 2,
"Re": 1
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4 | [
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"Ca",
"Ta"
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"Ta": 1,
"As": 2
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"As": 2
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16 | [
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"Er",
"Tm"
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"Er": 6,
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"Co": 8
} | {
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"Co": 4
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11 | [
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12 | [
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} |
60 | [
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"Br",
"K"
] | 3 | {
"K": 12,
"Bi": 12,
"Br": 36
} | {
"K": 1,
"Bi": 1,
"Br": 3
} | KBiBr3 | ABC3 | Bi-Br-K | 2,486.959094 | 3.908366 | 41.449318 | {
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5 | [
"Cr",
"F",
"P",
"Zr"
] | 4 | {
"Zr": 2,
"Cr": 1,
"P": 1,
"F": 1
} | {
"Zr": 2,
"Cr": 1,
"P": 1,
"F": 1
} | Zr2CrPF | ABCD2 | Cr-F-P-Zr | 101.070215 | 4.672834 | 20.214043 | {
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7 | [
"Hf",
"Ho",
"N"
] | 3 | {
"Ho": 2,
"Hf": 2,
"N": 3
} | {
"Ho": 2,
"Hf": 2,
"N": 3
} | Ho2Hf2N3 | A2B2C3 | Hf-Ho-N | 105.512542 | 11.470691 | 15.07322 | {
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"number": 1,
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4 | [
"Ag",
"Cu",
"Sn"
] | 3 | {
"Cu": 1,
"Ag": 1,
"Sn": 2
} | {
"Cu": 1,
"Ag": 1,
"Sn": 2
} | CuAgSn2 | ABC2 | Ag-Cu-Sn | 83.411691 | 8.138969 | 20.852923 | {
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4 | [
"Co",
"In",
"Ru"
] | 3 | {
"In": 1,
"Co": 2,
"Ru": 1
} | {
"In": 1,
"Co": 2,
"Ru": 1
} | InCo2Ru | ABC2 | Co-In-Ru | 56.903923 | 9.739438 | 14.225981 | {
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"symbol": "P1",
"number": 1,
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... | -24.396213 | [
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4 | [
"Ga",
"Pt",
"Tb"
] | 3 | {
"Tb": 1,
"Ga": 1,
"Pt": 2
} | {
"Tb": 1,
"Ga": 1,
"Pt": 2
} | TbGaPt2 | ABC2 | Ga-Pt-Tb | 74.001574 | 13.885769 | 18.500393 | {
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"number": 6,
"point_group": "m",
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60 | [
"In",
"Mg",
"P",
"Sb"
] | 4 | {
"Mg": 12,
"In": 24,
"Sb": 12,
"P": 12
} | {
"Mg": 1,
"In": 2,
"Sb": 1,
"P": 1
} | MgIn2SbP | ABCD2 | In-Mg-P-Sb | 2,075.389479 | 3.904613 | 34.589825 | {
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"symbol": "P1",
"number": 1,
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5 | [
"Cu",
"H",
"Pd"
] | 3 | {
"Cu": 2,
"H": 1,
"Pd": 2
} | {
"Cu": 2,
"H": 1,
"Pd": 2
} | Cu2HPd2 | AB2C2 | Cu-H-Pd | 80.158026 | 7.06285 | 16.031605 | {
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5 | [
"As",
"Pt",
"Zn"
] | 3 | {
"Zn": 1,
"As": 2,
"Pt": 2
} | {
"Zn": 1,
"As": 2,
"Pt": 2
} | Zn(AsPt)2 | AB2C2 | As-Pt-Zn | 100.746897 | 9.978708 | 20.149379 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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[
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0
],
[
0,
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0
],
[
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]
],
"pbc":... | -22.334273 | [
[
0.04002955,
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],
[
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[
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[
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0.0807132
],
[
-1.3888221,
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0.29836802
]
] | [
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-0.33850241,
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2.204951919,
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2.204955409,
-1.905007727
] | matpes-custom_67510f51969bff2ecc001b8c | null | PBE | null | null | [
0.1030545186,
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] | null | null | [
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"dipoles": [
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-... | {
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} |
5 | [
"F",
"N",
"Sb",
"Te"
] | 4 | {
"Sb": 2,
"Te": 1,
"N": 1,
"F": 1
} | {
"Sb": 2,
"Te": 1,
"N": 1,
"F": 1
} | Sb2TeNF | ABCD2 | F-N-Sb-Te | 121.147842 | 5.539228 | 24.229568 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
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[
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0
],
[
0,
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]
],
"pbc": [
true,
... | -15.905025 | [
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[
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1.70271211
] | matpes-custom_67510f51969bff2ecc001b8d | null | PBE | null | null | [
0.6361858607,
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0.2781888,
0.291456011,
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] | null | null | [
0.203464,
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0.042098,
-0.234733,
-0.222845
] | {
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"bond_order_sums": [
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"spin_moments": [
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"dipoles": [
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0... | {
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} |
12 | [
"C",
"Cd",
"Tb"
] | 3 | {
"Tb": 8,
"Cd": 2,
"C": 2
} | {
"Tb": 4,
"Cd": 1,
"C": 1
} | Tb4CdC | ABC4 | C-Cd-Tb | 323.562933 | 7.80197 | 26.963578 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.15580725,
-0.50292667,
0
],
[
-1.54205602,
7.67170666,
0
],
[
-2.30687562,
-3.58439,
6.96583184
... | -57.32144 | [
[
-0.27329475,
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[
0.42109069,
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[
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-0.29771906
],
[
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-0.21748736
],
[
0.25337594,
0.29260453,
-0.96850603
],
[
0.2445353,
0.38767... | [
0.156973817,
0.065755724,
-0.275165379,
0.065754416,
0.246914295,
-0.097312782,
-0.27516569,
-0.097313212,
-0.023170532
] | matpes-custom_67510f51969bff2ecc001b8e | null | PBE | null | null | [
0.3511871944,
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0.9986367806,
0.2802795107,
1.0429864372,
0.4630868338,
0.7715819324,
0.9884142221,
0.6999516289,
0.1912530456,
0.511196939,
1.4372771251
] | null | null | [
0.165319,
0.285764,
0.174312,
0.26936,
0.188875,
0.135846,
0.262994,
0.32981,
-0.032201,
-0.044667,
-0.850782,
-0.884631
] | {
"partial_charges": [
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"bond_order_sums": [
3.423775,
3.089432,
3.318459,
3.151809,
3.224683,
3.276878,
3.144941... | {
"original_mp_id": null,
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} |
60 | [
"As",
"K",
"Rb"
] | 3 | {
"K": 12,
"Rb": 24,
"As": 24
} | {
"K": 1,
"Rb": 2,
"As": 2
} | K(RbAs)2 | AB2C2 | As-K-Rb | 2,569.331671 | 2.791029 | 42.822195 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
17.79573144,
0,
0
],
[
0,
11.86382096,
0
],
[
5.93191048,
5.93191048,
12.16969638
]
],
"p... | -135.359377 | [
[
-0.56950852,
0.06360553,
-0.13295234
],
[
-0.12087797,
0.43448356,
0.16234209
],
[
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0.35661413,
0.45369588
],
[
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-0.64607343,
0.05081913
],
[
-0.35236301,
-0.42684443,
-0.1895487
],
[
-0.54793828,
-0.93... | [
-1.078132897,
0.025970743,
0.000116515,
0.025970671,
-1.649957529,
0.017926062,
0.000116641,
0.017926025,
-1.609527745
] | matpes-custom_67510f51969bff2ecc001b8f | null | PBE | null | null | [
0.5882702972,
0.4793145123,
0.587253094,
0.8028496099,
0.5850509105,
1.2552768875,
0.607607259,
0.9615462194,
0.2401200082,
0.8755099019,
0.3106617839,
1.4771698023,
0.7207824955,
0.7735343677,
0.6568404103,
0.8796788505,
0.7348339336,
0.9161287881,
0.7567523886,
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... | null | null | [
0.366845,
0.368206,
0.425317,
0.414785,
0.381223,
0.437815,
0.349874,
0.36538,
0.351553,
0.433615,
0.360695,
0.502843,
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0.427044,
0.596841,
0.447182,
0.501834,
0.324088,
0.394259,
0.436787,
0.400524,
0.400343,
0.455509,
0.376883,
0.399863,
0.610... | {
"partial_charges": [
0.683865,
0.566638,
0.667292,
0.667942,
0.667334,
0.636442,
0.617366,
0.637109,
0.63937,
0.642862,
0.654854,
0.661934,
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0.651375,
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0.678528,
... | {
"original_mp_id": null,
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} |
19 | [
"As",
"Cs",
"K"
] | 3 | {
"Cs": 6,
"K": 12,
"As": 1
} | {
"Cs": 6,
"K": 12,
"As": 1
} | Cs6K12As | AB6C12 | As-Cs-K | 1,636.37379 | 1.361345 | 86.124936 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.78717185,
0.41857945,
0.09298391
],
[
0.09549809,
11.79421587,
0.09298479
],
[
0.40726451,
0.4185793,
... | -22.153059 | [
[
0.15394879,
0.07126531,
-0.02592597
],
[
0.01094392,
0.10484437,
0.0958578
],
[
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-0.00014216
],
[
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0.12855263
],
[
0.08840445,
-0.1307625,
0.07856636
],
[
-0.13237389,
-0.091021... | [
-0.029309637,
-0.06526741,
-0.071914375,
-0.065267403,
0.054565132,
-0.074868782,
-0.071914355,
-0.074868791,
-0.070686748
] | matpes-custom_67510f51969bff2ecc001b90 | null | PBE | null | null | [
0.1716133161,
0.1424809781,
0.0327695038,
0.1480334737,
0.1763146367,
0.1648939648,
0.0704855535,
0.2589887599,
0.102504387,
0.1889322747,
0.091710731,
0.1184737909,
0.2455398729,
0.2827895927,
0.1951377863,
0.1570989142,
0.0847571847,
0.3935661964,
0.2687655771
] | null | null | [
0.035875,
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0.043847,
0.041357,
0.031999,
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-0.007043,
-0.013776,
-0.007255,
-0.006272,
0.005254,
0.016257,
0.114082,
0.090003,
0.095399,
0.125858,
0.12382,
0.094706,
-0.862099
] | {
"partial_charges": [
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0.297481,
0.278781,
0.361009,
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],
"bond_order_sum... | {
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} |
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