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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10 | [
"Ba",
"O",
"Rb"
] | 3 | {
"Rb": 1,
"Ba": 4,
"O": 5
} | {
"Rb": 1,
"Ba": 4,
"O": 5
} | RbBa4O5 | AB4C5 | Ba-O-Rb | 223.256665 | 5.316339 | 22.325666 | {
"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": [
[
3.94572096,
-1e-8,
0.90129465
],
[
1.70123847,
6.55648209,
1.63976179
],
[
0.10453149,
-0.12534056,
8.6... | -54.066184 | [
[
-0.15833403,
0.18142258,
0.38911868
],
[
0.27062957,
0.17721448,
-1.24244149
],
[
-0.01147363,
0.13980986,
0.30116118
],
[
-0.48101162,
0.10666338,
-0.16213812
],
[
-0.14780811,
-0.07920306,
-0.54349627
],
[
-0.33586693,
-0.09... | [
-0.300619521,
0.940842322,
-0.100964356,
0.940842346,
-0.859837784,
-0.368102719,
-0.100964231,
-0.368103067,
-0.654583346
] | matpes-custom_67510f51969bff2ecc001c0a | null | PBE | null | null | [
0.4575993496,
1.2838637748,
0.3322295855,
0.5186887556,
0.5687781269,
0.5458119002,
0.2753103377,
0.6924970157,
0.4903823264,
0.8325581447
] | null | null | [
1.062072,
0.73072,
0.771784,
0.800387,
0.794223,
-0.890984,
-0.825521,
-0.919797,
-0.686001,
-0.836884
] | {
"partial_charges": [
0.784661,
1.319437,
1.339388,
1.325604,
1.302571,
-1.250173,
-1.260884,
-1.253688,
-1.162282,
-1.144634
],
"bond_order_sums": [
1.089113,
1.949713,
1.881975,
2.112653,
1.919147,
1.629589,
1.475101,
1.667606,
1.36278... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
14 | [
"Cu",
"Pr"
] | 2 | {
"Pr": 6,
"Cu": 8
} | {
"Pr": 3,
"Cu": 4
} | Pr3Cu4 | A3B4 | Cu-Pr | 305.870968 | 7.349703 | 21.847926 | {
"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": [
[
4.39550385,
0.00426713,
1e-7
],
[
-2.19277076,
5.1480055,
0.00018992
],
[
-8.2e-7,
0.00042541,
13.51173... | -59.491731 | [
[
-0.39283278,
-0.48026024,
0.57092116
],
[
-0.05558894,
-0.38603385,
-0.32351504
],
[
0.34387634,
0.07945145,
-0.11906575
],
[
-0.313314,
-0.5464306,
0.40040337
],
[
-0.4350594,
0.0402888,
0.4251163
],
[
-0.74877968,
-0.4104851... | [
-2.123697852,
0.264490028,
-0.239632339,
0.264489829,
-1.519102492,
-0.030693205,
-0.239632329,
-0.030693257,
-1.979449604
] | matpes-custom_67510f51969bff2ecc001c0b | null | PBE | null | null | [
0.8431598082,
0.5067289657,
0.3724783523,
0.7463745185,
0.6096094959,
1.0022903225,
0.2758832329,
0.9407808898,
0.5298514728,
1.6855745634,
0.3505179475,
1.5192567569,
0.203511258,
1.0520595537
] | null | null | [
0.014009,
0.052545,
0.042204,
0.024227,
0.060123,
0.037045,
-0.056223,
-0.040982,
-0.038538,
-0.001506,
-0.028878,
-0.026523,
0.000623,
-0.038125
] | {
"partial_charges": [
0.73389,
0.720947,
0.743063,
0.653362,
0.753173,
0.723648,
-0.828954,
-0.721196,
-0.470191,
-0.471553,
-0.458008,
-0.38547,
-0.517359,
-0.47535
],
"bond_order_sums": [
3.279149,
3.067497,
2.965218,
3.077542,
2.96095... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Li",
"Tc",
"Tl"
] | 3 | {
"Li": 18,
"Tl": 18,
"Tc": 36
} | {
"Li": 1,
"Tl": 1,
"Tc": 2
} | LiTlTc2 | ABC2 | Li-Tc-Tl | 1,156.403421 | 10.528162 | 16.061159 | {
"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": [
[
9.28466448,
0,
0
],
[
0,
9.28466448,
0
],
[
0,
0,
13.41457566
]
],
"pbc": [
true,
... | -418.019105 | [
[
-0.15889993,
0.62762205,
-0.44158912
],
[
-1.0450299,
-0.52975532,
-0.80501422
],
[
-0.41444984,
0.66629211,
-0.18127687
],
[
-0.88282743,
-1.2523669,
-1.19834283
],
[
-0.68968778,
-0.44280209,
-0.95880563
],
[
-1.0592884,
0.4... | [
-5.817410727,
0.0576089,
-0.313866837,
0.057609295,
-5.387090404,
0.048139274,
-0.313867568,
0.048139692,
-6.077544455
] | matpes-custom_67510f51969bff2ecc001c0c | null | PBE | null | null | [
0.7836833393,
1.42154004,
0.8053416352,
1.945207614,
1.2613687648,
1.3874273253,
0.7237075011,
1.6094651112,
0.9244910359,
0.6074816279,
1.2416896968,
1.0928639408,
2.3793765125,
0.7947550202,
0.8567948422,
1.0078730145,
1.1931460987,
1.1159088153,
1.4758358449,
1.6715899021,
... | null | null | [
0.044446,
0.044085,
0.059477,
0.041606,
0.049343,
0.042277,
0.052903,
0.058312,
0.083356,
0.057588,
0.096206,
0.042579,
0.116807,
0.064377,
0.085399,
0.047084,
0.116507,
0.066001,
-0.126544,
-0.12808,
-0.239467,
-0.09334,
-0.150159,
-0.094152,
-0.116731,
-0.124346,
... | {
"partial_charges": [
0.640306,
0.669495,
0.657984,
0.625523,
0.693777,
0.62986,
0.656212,
0.60136,
0.667176,
0.589845,
0.66482,
0.551958,
0.681298,
0.608041,
0.68228,
0.629737,
0.676348,
0.584584,
-0.276121,
-0.14518,
-0.340116,
... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Bi",
"Ga",
"Ni"
] | 3 | {
"Ga": 4,
"Ni": 4,
"Bi": 2
} | {
"Ga": 2,
"Ni": 2,
"Bi": 1
} | Ga2Ni2Bi | AB2C2 | Bi-Ga-Ni | 163.033827 | 9.488841 | 16.303383 | {
"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": [
[
7.38816617,
0,
0
],
[
0,
7.38816617,
0
],
[
0,
0,
2.9867881
]
],
"pbc": [
true,
... | -40.800227 | [
[
0.32254609,
1.61176652,
-1.03852003
],
[
0.08893823,
0.11875627,
-0.35146632
],
[
0.71197935,
0.23007876,
0.62315714
],
[
0.16420379,
-0.12364709,
-0.10242472
],
[
-0.04331995,
-0.26925038,
0.19456695
],
[
-0.06878843,
0.18778... | [
-4.872926805,
-0.100302062,
-0.094619148,
-0.100300398,
-4.783926749,
0.749455432,
-0.094620357,
0.749454301,
-4.871259705
] | matpes-custom_67510f51969bff2ecc001c0d | null | PBE | null | null | [
1.9443125129,
0.3814991933,
0.9737431138,
0.2296569415,
0.3350054973,
0.2696036456,
1.2200738629,
1.6574066933,
0.6906736345,
1.0014074685
] | null | null | [
-0.229916,
-0.190335,
-0.213071,
-0.224206,
0.150686,
0.178809,
0.18348,
0.194312,
0.078509,
0.071734
] | {
"partial_charges": [
0.122679,
0.124975,
0.141574,
0.128848,
-0.224812,
-0.24503,
-0.240412,
-0.237361,
0.202877,
0.226661
],
"bond_order_sums": [
3.4013,
3.219173,
3.416235,
3.370517,
3.118874,
3.356295,
3.377624,
3.447903,
3.758645,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
11 | [
"Ir",
"Sb",
"Sm"
] | 3 | {
"Sm": 8,
"Sb": 2,
"Ir": 1
} | {
"Sm": 8,
"Sb": 2,
"Ir": 1
} | Sm8Sb2Ir | AB2C8 | Ir-Sb-Sm | 333.709858 | 8.153752 | 30.33726 | {
"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": [
[
4.69266618,
0,
0
],
[
0,
7.48003916,
0.66837231
],
[
-2.34633309,
-2.2509562,
9.30591178
]
],... | -59.78422 | [
[
0.11871718,
0.18092378,
-0.26526283
],
[
-0.26097807,
-0.13134536,
0.31992635
],
[
0.80696504,
-0.00096829,
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],
[
0.10607482,
0.39753548,
0.37670331
],
[
-0.17212027,
-0.5141287,
0.11679326
],
[
0.04862363,
0.3223912... | [
-0.518994536,
0.326056408,
-0.293819762,
0.32605644,
-0.982928795,
0.187568444,
-0.293819808,
0.187568111,
-1.701224166
] | matpes-custom_67510f51969bff2ecc001c0e | null | PBE | null | null | [
0.3423325167,
0.4332597674,
0.8979241894,
0.5578455961,
0.5546119121,
1.3204265554,
0.3715344909,
0.466661706,
0.2476510465,
1.0227514104,
1.5791870416
] | null | null | [
0.159622,
0.215019,
0.195955,
0.124558,
0.167952,
0.238765,
0.140328,
0.111637,
-0.468197,
-0.530889,
-0.35475
] | {
"partial_charges": [
0.219066,
0.770695,
0.428839,
0.681772,
0.382142,
0.925932,
0.178056,
0.628559,
-1.187347,
-1.215206,
-1.812507
],
"bond_order_sums": [
2.979101,
3.174159,
3.296611,
3.488828,
3.248312,
3.448754,
3.104507,
3.430696,... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"C",
"Sb"
] | 2 | {
"Sb": 2,
"C": 1
} | {
"Sb": 2,
"C": 1
} | Sb2C | AB2 | C-Sb | 61.222821 | 6.930728 | 20.407607 | {
"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": [
[
4.31825803,
0,
0
],
[
0,
4.31825803,
0
],
[
0,
0,
3.28319105
]
],
"pbc": [
true,
... | -13.28814 | [
[
-0.26018115,
1.87881816,
0.44240537
],
[
0.07533924,
-1.52653233,
-0.54227723
],
[
0.18484191,
-0.35228582,
0.09987186
]
] | [
-11.306470635,
2.098357259,
1.600213275,
2.098356164,
-12.064430367,
-1.545149259,
1.600213368,
-1.545148044,
-8.355995059
] | matpes-custom_67510f51969bff2ecc001c0f | null | PBE | null | null | [
1.9476587023,
1.6217402843,
0.4101782772
] | null | null | [
0.142045,
0.138757,
-0.280802
] | {
"partial_charges": [
0.356003,
0.237568,
-0.59357
],
"bond_order_sums": [
3.903411,
3.580906,
3.066185
],
"spin_moments": [
0.00016,
0.000341,
0.000471
],
"dipoles": [
[
0.060361,
-0.170686,
0.013843
],
[
-0.085073,
0.050083,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Co",
"Er",
"Ga"
] | 3 | {
"Er": 4,
"Ga": 4,
"Co": 2
} | {
"Er": 2,
"Ga": 2,
"Co": 1
} | Er2Ga2Co | AB2C2 | Co-Er-Ga | 199.670068 | 8.863588 | 19.967007 | {
"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": [
[
4.12442659,
0,
0
],
[
2.0622133,
5.30870541,
-0.39350372
],
[
2.06221329,
0.09540421,
9.11221268
... | -48.218665 | [
[
-0.39163955,
-0.38341796,
-0.29283426
],
[
-0.36387938,
-0.33670015,
-0.56330278
],
[
-0.33922644,
1.15744061,
-0.08754721
],
[
-0.29638706,
0.93407289,
-1.19100445
],
[
1.13507085,
-1.31431866,
0.41477949
],
[
0.20881441,
0.8... | [
-0.895190809,
0.431349304,
-0.615379894,
0.431349057,
-0.251711477,
-0.687552437,
-0.615379806,
-0.687553114,
-1.197505609
] | matpes-custom_67510f51969bff2ecc001c10 | null | PBE | null | null | [
0.6214038727,
0.7503900427,
1.2093005653,
1.5423453093,
1.7854583165,
0.8399952935,
1.6270888277,
1.2298141074,
0.2267419841,
0.3433601214
] | null | null | [
0.593119,
0.522679,
0.577232,
0.572417,
-0.598973,
-0.564559,
-0.579579,
-0.590729,
0.013174,
0.055218
] | {
"partial_charges": [
1.029169,
0.935753,
1.031384,
0.923719,
-0.463291,
-1.005561,
-0.414543,
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],
"bond_order_sums": [
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2.957718,
2.983491,
3.050445,
4.083351,
3.687348,
4.191585,
3.832287,
3.75959... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Al",
"Rh",
"Ti",
"Zn"
] | 4 | {
"Ti": 1,
"Al": 1,
"Zn": 1,
"Rh": 2
} | {
"Ti": 1,
"Al": 1,
"Zn": 1,
"Rh": 2
} | TiAlZnRh2 | ABCD2 | Al-Rh-Ti-Zn | 99.310518 | 5.7865 | 19.862104 | {
"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": [
[
4.50227064,
0,
0
],
[
0,
4.89927763,
0
],
[
0,
0,
4.50227064
]
],
"pbc": [
true,
... | -24.376778 | [
[
-0.05913233,
1.64291663,
-0.20734134
],
[
-0.2017614,
0.38199461,
0.65861033
],
[
-0.09066263,
-0.33310389,
0.35004692
],
[
0.15216349,
-0.85412633,
-0.59707143
],
[
0.19939287,
-0.83768102,
-0.20424448
]
] | [
1.513017891,
0.26153719,
0.534203663,
0.26153658,
-0.383727721,
-0.763854684,
0.534203461,
-0.763852332,
1.077218747
] | matpes-custom_67510f51969bff2ecc001c11 | null | PBE | null | null | [
1.657003958,
0.7876516434,
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4 | [
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5 | [
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60 | [
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"P",
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} | {
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} | PHPd2I | ABCD2 | H-I-P-Pd | 921.637366 | 8.03699 | 15.360623 | {
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20 | [
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6 | [
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"Rh",
"Ti"
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4 | [
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"Tc",
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} | {
"Li": 1,
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} | LiThGaTc | ABCD | Ga-Li-Tc-Th | 73.903361 | 9.138213 | 18.47584 | {
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5 | [
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"I",
"Se"
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"Al": 1,
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"I": 1
} | {
"Al": 1,
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"I": 1
} | AlAs2SeI | ABCD2 | Al-As-I-Se | 123.408903 | 5.149307 | 24.681781 | {
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5 | [
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"K"
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} | KBi3F | ABC3 | Bi-F-K | 144.154511 | 7.891062 | 28.830902 | {
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5 | [
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"F"
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"As": 3,
"F": 1
} | {
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"As": 3,
"F": 1
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5 | [
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"Sn"
] | 3 | {
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"Sn": 3,
"Ge": 1
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10 | [
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"Pt",
"Si"
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} | Pa2CuSi4Pt3 | AB2C3D4 | Cu-Pa-Pt-Si | 171.908539 | 11.815532 | 17.190854 | {
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8 | [
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"Mg"
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5 | [
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4 | [
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"Se"
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"Cr": 1,
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} | {
"Cr": 1,
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} | CrAsSe2 | ABC2 | As-Cr-Se | 96.048907 | 4.924409 | 24.012227 | {
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64 | [
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"Pm",
"Sm"
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"Au": 16
} | {
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60 | [
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"Pb": 12
} | {
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"Pb": 1
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12 | [
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"Sc"
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"Sc": 4,
"Br": 8
} | {
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"Br": 2
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60 | [
"I",
"K",
"Nb",
"O"
] | 4 | {
"K": 12,
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} | {
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8 | [
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"Ru",
"Zn"
] | 3 | {
"Zn": 4,
"As": 2,
"Ru": 2
} | {
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} | Zn2AsRu | ABC2 | As-Ru-Zn | 131.89362 | 7.725458 | 16.486702 | {
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72 | [
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] | 2 | {
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} | TaP3 | AB3 | P-Ta | 1,086.373381 | 7.535041 | 15.088519 | {
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60 | [
"K",
"Pt",
"Zn"
] | 3 | {
"K": 12,
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"Pt": 36
} | {
"K": 1,
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} | KZnPt3 | ABC3 | K-Pt-Zn | 1,471.991356 | 9.337329 | 24.533189 | {
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4 | [
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"Ni",
"Te"
] | 3 | {
"Ni": 1,
"Te": 1,
"Cl": 2
} | {
"Ni": 1,
"Te": 1,
"Cl": 2
} | NiTeCl2 | ABC2 | Cl-Ni-Te | 85.883238 | 4.97291 | 21.47081 | {
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"symbol": "P1",
"number": 1,
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4 | [
"Cd",
"Ni",
"Tm"
] | 3 | {
"Tm": 1,
"Cd": 1,
"Ni": 2
} | {
"Tm": 1,
"Cd": 1,
"Ni": 2
} | TmCdNi2 | ABC2 | Cd-Ni-Tm | 66.894226 | 9.897866 | 16.723557 | {
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60 | [
"Ni",
"Sn"
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"Ni": 36,
"Sn": 24
} | {
"Ni": 3,
"Sn": 2
} | Ni3Sn2 | A2B3 | Ni-Sn | 963.578954 | 8.551037 | 16.059649 | {
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56 | [
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60 | [
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"Hg",
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} | {
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} | HgAsSe2Cl | ABCD2 | As-Cl-Hg-Se | 1,598.710831 | 5.844218 | 26.645181 | {
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4 | [
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5 | [
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"W"
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5 | [
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"Mn",
"Ru"
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"Hf": 1,
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} | {
"Hf": 1,
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"Br": 1
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6 | [
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"Sc",
"Tc"
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"Ge": 2
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"Sc": 1,
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"Ge": 1
} | ScTcGe | ABC | Ge-Sc-Tc | 105.313323 | 6.798863 | 17.55222 | {
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14 | [
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"Zn"
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} | {
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} | Ba2Zn2Bi3 | A2B2C3 | Ba-Bi-Zn | 458.020465 | 7.485964 | 32.715747 | {
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18 | [
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"Sm",
"Tl"
] | 3 | {
"Sm": 10,
"Tl": 4,
"Ir": 4
} | {
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"Ir": 2
} | Sm5(TlIr)2 | A2B2C5 | Ir-Sm-Tl | 501.801894 | 10.225286 | 27.877883 | {
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72 | [
"Ga",
"Hf",
"Mg"
] | 3 | {
"Hf": 18,
"Mg": 18,
"Ga": 36
} | {
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"Mg": 1,
"Ga": 2
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88 | [
"Fe",
"Li",
"Ni",
"O"
] | 4 | {
"Li": 16,
"Fe": 12,
"Ni": 12,
"O": 48
} | {
"Li": 4,
"Fe": 3,
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"O": 12
} | Li4Fe3(NiO4)3 | A3B3C4D12 | Fe-Li-Ni-O | 874.693935 | 4.278073 | 9.939704 | {
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60 | [
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"Rb"
] | 3 | {
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"I": 30
} | {
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} | K4RbI5 | AB4C5 | I-K-Rb | 2,830.542873 | 3.084784 | 47.175715 | {
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5 | [
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"Tc"
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"Na": 1,
"Tc": 1,
"F": 3
} | {
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"F": 3
} | NaTcF3 | ABC3 | F-Na-Tc | 68.283685 | 4.328282 | 13.656737 | {
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72 | [
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"Ca",
"Tm"
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"Ca": 18,
"Ac": 18,
"Tm": 36
} | {
"Ca": 1,
"Ac": 1,
"Tm": 2
} | CaAcTm2 | ABC2 | Ac-Ca-Tm | 2,590.570735 | 6.979801 | 35.980149 | {
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80 | [
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} | {
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72 | [
"Co",
"Ni",
"Ta"
] | 3 | {
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"Co": 18,
"Ni": 36
} | {
"Ta": 1,
"Co": 1,
"Ni": 2
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8 | [
"Ge",
"H",
"Ni"
] | 3 | {
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"Ge": 2,
"H": 2
} | {
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"Ge": 1,
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} | Ni2GeH | ABC2 | Ge-H-Ni | 86.168286 | 7.362817 | 10.771036 | {
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4 | [
"La",
"Os",
"Se"
] | 3 | {
"La": 1,
"Os": 2,
"Se": 1
} | {
"La": 1,
"Os": 2,
"Se": 1
} | LaOs2Se | ABC2 | La-Os-Se | 73.866547 | 13.450511 | 18.466637 | {
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8 | [
"Hg",
"Rb",
"Sn"
] | 3 | {
"Rb": 2,
"Sn": 5,
"Hg": 1
} | {
"Rb": 2,
"Sn": 5,
"Hg": 1
} | Rb2Sn5Hg | AB2C5 | Hg-Rb-Sn | 298.622168 | 5.366466 | 37.327771 | {
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4 | [
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"Ni",
"Tb",
"Tc"
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"Tb": 1,
"Ce": 1,
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"Ni": 1
} | {
"Tb": 1,
"Ce": 1,
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"Ni": 1
} | TbCeTcNi | ABCD | Ce-Ni-Tb-Tc | 80.420379 | 9.410119 | 20.105095 | {
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4 | [
"In",
"Si",
"Zn"
] | 3 | {
"Zn": 2,
"In": 1,
"Si": 1
} | {
"Zn": 2,
"In": 1,
"Si": 1
} | Zn2InSi | ABC2 | In-Si-Zn | 75.110413 | 6.051428 | 18.777603 | {
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"symbol": "P1",
"number": 1,
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... | -8.6098 | [
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5 | [
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"Nb",
"Rh"
] | 4 | {
"Nb": 2,
"Fe": 1,
"Rh": 1,
"C": 1
} | {
"Nb": 2,
"Fe": 1,
"Rh": 1,
"C": 1
} | Nb2FeRhC | ABCD2 | C-Fe-Nb-Rh | 69.466397 | 8.523617 | 13.893279 | {
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"symbol": "P1",
"number": 1,
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5 | [
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"Ga",
"N"
] | 3 | {
"Ga": 1,
"N": 3,
"Cl": 1
} | {
"Ga": 1,
"N": 3,
"Cl": 1
} | GaN3Cl | ABC3 | Cl-Ga-N | 67.150744 | 3.639943 | 13.430149 | {
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"symbol": "P1",
"number": 1,
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... | -19.73077 | [
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72 | [
"Cl",
"P"
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10 | [
"Al",
"Ca",
"Sn"
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"Al": 2,
"Sn": 4
} | {
"Ca": 2,
"Al": 1,
"Sn": 2
} | Ca2AlSn2 | AB2C2 | Al-Ca-Sn | 297.967914 | 3.840355 | 29.796791 | {
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14 | [
"Ag",
"Th",
"Zn"
] | 3 | {
"Th": 3,
"Zn": 6,
"Ag": 5
} | {
"Th": 3,
"Zn": 6,
"Ag": 5
} | Th3Zn6Ag5 | A3B5C6 | Ag-Th-Zn | 283.804752 | 9.524882 | 20.271768 | {
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9 | [
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"Co",
"La"
] | 3 | {
"La": 4,
"Co": 2,
"Br": 3
} | {
"La": 4,
"Co": 2,
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} | La4Co2Br3 | A2B3C4 | Br-Co-La | 260.477783 | 5.821628 | 28.941976 | {
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5 | [
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"Pd"
] | 3 | {
"Co": 2,
"Bi": 1,
"Pd": 2
} | {
"Co": 2,
"Bi": 1,
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5 | [
"Ag",
"Ni",
"Se",
"Ta"
] | 4 | {
"Ta": 1,
"Ni": 2,
"Ag": 1,
"Se": 1
} | {
"Ta": 1,
"Ni": 2,
"Ag": 1,
"Se": 1
} | TaNi2AgSe | ABCD2 | Ag-Ni-Se-Ta | 108.79768 | 7.404863 | 21.759536 | {
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"symbol": "P1",
"number": 1,
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4 | [
"Ag",
"Mo",
"Rh"
] | 3 | {
"Ag": 1,
"Mo": 1,
"Rh": 2
} | {
"Ag": 1,
"Mo": 1,
"Rh": 2
} | AgMoRh2 | ABC2 | Ag-Mo-Rh | 61.580398 | 11.045539 | 15.395099 | {
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"symbol": "P1",
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8 | [
"La",
"Mg",
"Pd"
] | 3 | {
"La": 4,
"Mg": 3,
"Pd": 1
} | {
"La": 4,
"Mg": 3,
"Pd": 1
} | La4Mg3Pd | AB3C4 | La-Mg-Pd | 235.172262 | 5.189492 | 29.396533 | {
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4 | [
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"Te"
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60 | [
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"Cd",
"Ge",
"Te"
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"Cd": 24,
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"Te": 12
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4 | [
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"Si": 1,
"Se": 1
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3 | [
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"Re"
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"Cl": 1
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4 | [
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"Pt",
"Rh"
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"Ce": 1,
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} | {
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8 | [
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"Co": 2
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"Co": 1
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72 | [
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"Pd",
"Pt"
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"Ac": 18,
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"Pt": 18
} | {
"Ac": 1,
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60 | [
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8 | [
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"Ti"
] | 2 | {
"Ti": 4,
"Al": 4
} | {
"Ti": 1,
"Al": 1
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12 | [
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"Pt",
"Pu"
] | 3 | {
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"Pa": 6,
"Pt": 4
} | {
"Pu": 1,
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"Pt": 2
} | PuPa3Pt2 | AB2C3 | Pa-Pt-Pu | 243.627235 | 18.093158 | 20.30227 | {
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60 | [
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"P",
"S"
] | 3 | {
"P": 24,
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"O": 24
} | {
"P": 2,
"S": 1,
"O": 2
} | P2SO2 | AB2C2 | O-P-S | 762.801299 | 3.291763 | 12.713355 | {
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8 | [
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"F"
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"Br": 2,
"Cl": 2,
"F": 4
} | {
"Br": 1,
"Cl": 1,
"F": 2
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72 | [
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"Ni",
"Tl"
] | 3 | {
"La": 36,
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"Ni": 18
} | {
"La": 2,
"Tl": 1,
"Ni": 1
} | La2TlNi | ABC2 | La-Ni-Tl | 2,159.924602 | 7.48497 | 29.998953 | {
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4 | [
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"Mo",
"P"
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"Ag": 1,
"Mo": 2,
"P": 1
} | {
"Ag": 1,
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} | AgMo2P | ABC2 | Ag-Mo-P | 61.839604 | 8.880664 | 15.459901 | {
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10 | [
"B",
"C",
"Li"
] | 3 | {
"Li": 2,
"B": 4,
"C": 4
} | {
"Li": 1,
"B": 2,
"C": 2
} | Li(BC)2 | AB2C2 | B-C-Li | 92.283811 | 1.892389 | 9.228381 | {
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"number": 1,
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5 | [
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"N",
"V",
"Zr"
] | 4 | {
"Zr": 1,
"Mn": 1,
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"N": 2
} | {
"Zr": 1,
"Mn": 1,
"V": 1,
"N": 2
} | ZrMnVN2 | ABCD2 | Mn-N-V-Zr | 69.357661 | 5.389678 | 13.871532 | {
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"symbol": "P1",
"number": 1,
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5 | [
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"I",
"Sb"
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"Sb": 1,
"I": 3
} | {
"Hg": 1,
"Sb": 1,
"I": 3
} | HgSbI3 | ABC3 | Hg-I-Sb | 219.249631 | 5.324817 | 43.849926 | {
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4 | [
"Pd",
"Tc"
] | 2 | {
"Tc": 2,
"Pd": 2
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8 | [
"Ga",
"Mg"
] | 2 | {
"Mg": 5,
"Ga": 3
} | {
"Mg": 5,
"Ga": 3
} | Mg5Ga3 | A3B5 | Ga-Mg | 159.35192 | 3.446023 | 19.91899 | {
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"symbol": "P1",
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4 | [
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"Er",
"Mg",
"Pr"
] | 4 | {
"Pr": 1,
"Er": 1,
"Mg": 1,
"Au": 1
} | {
"Pr": 1,
"Er": 1,
"Mg": 1,
"Au": 1
} | PrErMgAu | ABCD | Au-Er-Mg-Pr | 104.103265 | 8.445007 | 26.025816 | {
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4 | [
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"Zr"
] | 3 | {
"Zr": 1,
"Ru": 2,
"Pt": 1
} | {
"Zr": 1,
"Ru": 2,
"Pt": 1
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9 | [
"C",
"Os",
"Pm"
] | 3 | {
"Pm": 3,
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"C": 4
} | {
"Pm": 3,
"Os": 2,
"C": 4
} | Pm3(OsC2)2 | A2B3C4 | C-Os-Pm | 144.952871 | 9.892044 | 16.105875 | {
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7 | [
"Er",
"Hg",
"Sr"
] | 3 | {
"Sr": 2,
"Er": 1,
"Hg": 4
} | {
"Sr": 2,
"Er": 1,
"Hg": 4
} | Sr2ErHg4 | AB2C4 | Er-Hg-Sr | 215.948643 | 8.803404 | 30.849806 | {
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"number": 1,
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8 | [
"O",
"P",
"Sn"
] | 3 | {
"Sn": 2,
"P": 2,
"O": 4
} | {
"Sn": 1,
"P": 1,
"O": 2
} | SnPO2 | ABC2 | O-P-Sn | 129.886526 | 4.645455 | 16.235816 | {
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12 | [
"Al",
"Pd",
"Th",
"Zn"
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"Th": 2,
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"Zn": 2,
"Pd": 2
} | {
"Th": 1,
"Al": 3,
"Zn": 1,
"Pd": 1
} | ThAl3ZnPd | ABCD3 | Al-Pd-Th-Zn | 233.799729 | 6.886652 | 19.483311 | {
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"number": 1,
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... | -53.077974 | [
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8 | [
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"Rb",
"Zn"
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"Cl": 4
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60 | [
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"I",
"Si"
] | 3 | {
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"I": 12
} | {
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"I": 1
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72 | [
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4 | [
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"Er": 1,
"Ni": 1
} | {
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"Ni": 1
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78 | [
"Au",
"H",
"Pd"
] | 3 | {
"H": 24,
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"Au": 6
} | {
"H": 4,
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"Au": 1
} | H4Pd8Au | AB4C8 | Au-H-Pd | 917.956251 | 11.421996 | 11.76867 | {
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4 | [
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"Ni",
"Tc"
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"Ni": 1,
"Br": 2
} | {
"Tc": 1,
"Ni": 1,
"Br": 2
} | TcNiBr2 | ABC2 | Br-Ni-Tc | 92.873647 | 5.658903 | 23.218412 | {
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5 | [
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} | {
"H": 1,
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} | HOsSe2N | ABCD2 | H-N-Os-Se | 94.768094 | 6.363419 | 18.953619 | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
7 | [
"C",
"Ru",
"Y"
] | 3 | {
"Y": 1,
"Ru": 4,
"C": 2
} | {
"Y": 1,
"Ru": 4,
"C": 2
} | Y(Ru2C)2 | AB2C4 | C-Ru-Y | 97.537905 | 8.805221 | 13.933986 | {
"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": {
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[
3.78312639,
0,
0
],
[
0,
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0
],
[
0,
-1.91885874,
6.71814805
]
],
"pbc": [
... | -60.945074 | [
[
0.2217978,
-0.09664233,
0.02320776
],
[
-0.18316825,
0.68775048,
-0.41478245
],
[
0.31996637,
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[
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],
[
-0.51491945,
-0.04564051,
1.30148239
],
[
0.39469356,
0.176... | [
5.325521522,
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2.624458577,
-0.3218425,
5.539197922,
-1.54186312,
2.624458582,
-1.541862471,
1.508855067
] | matpes-custom_67510f51969bff2ecc001ce8 | null | PBE | null | null | [
0.2430485634,
0.8237692707,
0.7627650345,
0.6890573528,
1.4003861995,
0.8629001721,
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] | null | null | [
0.268561,
0.158165,
0.155642,
0.145899,
0.148679,
-0.434364,
-0.442583
] | {
"partial_charges": [
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0.001525,
0.04566,
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"bond_order_sums": [
2.604384,
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3.682051,
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"spin_moments": [
0.000058,
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0.000211,
0.... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ge",
"Pa",
"Pm",
"Re"
] | 4 | {
"Pm": 1,
"Pa": 1,
"Re": 1,
"Ge": 1
} | {
"Pm": 1,
"Pa": 1,
"Re": 1,
"Ge": 1
} | PmPaReGe | ABCD | Ge-Pa-Pm-Re | 89.048932 | 11.838972 | 22.262233 | {
"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": [
[
5.01242519,
0,
0
],
[
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0
],
[
2.50621259,
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]
],
... | -30.579179 | [
[
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],
[
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[
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],
[
-0.57761265,
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] | [
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0.285998407,
-2.443017728,
0.175734514,
0.887917899,
0.175734473,
-2.613147788
] | matpes-custom_67510f51969bff2ecc001ceb | null | PBE | null | null | [
1.4486215432,
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0.5064167025,
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] | null | null | [
0.415568,
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-0.262719,
-0.572127
] | {
"partial_charges": [
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"bond_order_sums": [
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"spin_moments": [
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"dipoles": [
[
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... | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
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} |
5 | [
"Hf",
"I",
"Mg",
"S"
] | 4 | {
"Hf": 1,
"Mg": 2,
"S": 1,
"I": 1
} | {
"Hf": 1,
"Mg": 2,
"S": 1,
"I": 1
} | HfMg2SI | ABCD2 | Hf-I-Mg-S | 173.753546 | 3.689614 | 34.750709 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
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[
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],
[
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0
],
[
0,
0,
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]
],
"pbc": [
true,
... | -18.525402 | [
[
-0.05645743,
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0.04015746
],
[
-0.25714329,
0.05156826,
0.38939417
],
[
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[
0.04302814,
-0.80169584,
-0.0858756
],
[
0.06317689,
-0.08633449,
-0.03054784
]
] | [
0.29792763,
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0.040528664,
-0.059375592,
1.123103392,
-0.258255106,
0.040528358,
-0.258255137,
-0.105084275
] | matpes-custom_67510f51969bff2ecc001cec | null | PBE | null | null | [
0.7439838929,
0.4694781962,
0.3875859288,
0.8074294145,
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] | null | null | [
0.312604,
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0.193979,
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-0.213656
] | {
"partial_charges": [
0.360228,
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"bond_order_sums": [
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],
"spin_moments": [
0.065408,
-0.008133,
0.023497,
-0.001857,
0.006255
],
"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 | [
"I",
"Re",
"Sb",
"Se"
] | 4 | {
"Re": 1,
"Sb": 2,
"Se": 1,
"I": 1
} | {
"Re": 1,
"Sb": 2,
"Se": 1,
"I": 1
} | ReSb2SeI | ABCD2 | I-Re-Sb-Se | 164.45707 | 6.417629 | 32.891414 | {
"crystal_system": "monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.40800465,
0,
0
],
[
0,
5.40800465,
0
],
[
0,
0,
5.62313405
]
],
"pbc": [
true,
... | -17.290919 | [
[
-0.018344,
-0.01979046,
-0.11905383
],
[
0.00483964,
-0.26788253,
-0.01071187
],
[
0.28970891,
0.21149543,
0.05999594
],
[
-0.2213522,
0.10777951,
-0.01256825
],
[
-0.05485235,
-0.03160195,
0.08233802
]
] | [
-2.688808491,
-0.043845694,
0.020539662,
-0.043845692,
-2.833595566,
0.021673061,
0.020539672,
0.021673115,
5.048243325
] | matpes-custom_67510f51969bff2ecc001cee | null | PBE | null | null | [
0.1220736625,
0.2681402919,
0.3636771676,
0.2465181132,
0.1038605463
] | null | null | [
0.03474,
0.00624,
0.005848,
-0.064689,
0.017861
] | {
"partial_charges": [
-0.066075,
0.008885,
0.006962,
0.043202,
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],
"bond_order_sums": [
1.959154,
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2.779052,
3.659307,
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],
"spin_moments": [
4.521982,
-0.489608,
-0.463615,
-0.079095,
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],
"dipoles": [
[
... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Ba",
"Mg",
"Rh",
"Tl"
] | 4 | {
"Ba": 2,
"Mg": 6,
"Tl": 1,
"Rh": 1
} | {
"Ba": 2,
"Mg": 6,
"Tl": 1,
"Rh": 1
} | Ba2Mg6TlRh | ABC2D6 | Ba-Mg-Rh-Tl | 305.429767 | 3.956704 | 30.542977 | {
"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": [
[
7.55701593,
-0.00162317,
-0.00312428
],
[
-0.00076589,
7.55839597,
-0.00376628
],
[
3.77584787,
3.7756673,
... | -23.268258 | [
[
-0.18442584,
-0.1591365,
-0.15572217
],
[
-0.15898338,
0.07116982,
0.20373117
],
[
0.41037607,
-0.33212827,
-0.13721034
],
[
0.45850272,
0.51882911,
0.2722722
],
[
0.22122614,
0.07826817,
-1.07811934
],
[
-0.02626093,
-0.18850... | [
-0.157085474,
-0.298009107,
-0.160050913,
-0.298009091,
-0.128434648,
0.000363781,
-0.160050981,
0.000363677,
-0.313324201
] | matpes-custom_67510f51969bff2ecc001cef | null | PBE | null | null | [
0.2891136633,
0.2680433697,
0.5454762909,
0.7440030514,
1.1033622355,
0.3851287399,
0.5612635657,
0.9270288379,
0.8036675685,
1.8738406459
] | null | null | [
0.017303,
0.014939,
0.108291,
0.092479,
0.116909,
0.097302,
0.108925,
0.092984,
-0.357685,
-0.291446
] | {
"partial_charges": [
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0.157633,
0.428484,
0.528368,
0.486531,
0.495168,
0.412225,
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"bond_order_sums": [
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2.150174,
2.28121,
2.191203,
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2.134898,
2.213975,
3.978186,
... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
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"md_step": null,
"mlip_name": null
} |
18 | [
"Ba",
"H",
"O"
] | 3 | {
"Ba": 4,
"H": 6,
"O": 8
} | {
"Ba": 2,
"H": 3,
"O": 4
} | Ba2H3O4 | A2B3C4 | Ba-H-O | 277.201946 | 4.093517 | 15.400108 | {
"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": [
[
7.07474519,
-0.90543747,
-0.15238071
],
[
-0.04261768,
6.36297939,
-0.14612471
],
[
-0.86087481,
-1.10011652,
... | -94.297216 | [
[
-0.74633451,
0.43852234,
-0.33067691
],
[
-0.05824284,
-0.47693288,
0.75957089
],
[
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-0.39203786,
0.64941182
],
[
-0.1356946,
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0.57861299
],
[
-0.40140054,
0.20490966,
0.31150186
],
[
0.59607449,
-0.8433... | [
-2.114317757,
-0.836587991,
0.194900235,
-0.836588911,
-3.289799099,
-0.390080301,
0.194930625,
-0.390040104,
-0.394477929
] | matpes-custom_67510f51969bff2ecc001cf0 | null | PBE | null | null | [
0.9266413882,
0.8987798047,
1.0259341494,
0.6955689243,
0.5478537862,
1.0360528398,
0.3621452385,
11.2164438438,
1.3803851518,
1.6698893843,
1.2980895853,
0.5210546349,
11.5778078431,
1.1049465089,
0.67782478,
1.2737733037,
1.5656415962,
0.6090039641
] | null | null | [
0.941838,
0.895406,
0.920847,
0.939565,
0.276064,
0.27709,
0.291628,
0.33072,
0.268559,
0.26826,
-0.735207,
-0.694382,
-0.750329,
-0.683714,
-0.633184,
-0.696519,
-0.723285,
-0.493358
] | {
"partial_charges": [
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1.426681,
1.450995,
1.475292,
0.308803,
0.31716,
0.340227,
0.37961,
0.364776,
0.350248,
-1.022657,
-1.010746,
-1.08704,
-0.998705,
-0.916508,
-0.973954,
-1.011333,
-0.750518
],
"bond_order_sums": [
1.99315... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} |
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