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{
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"results": [
{
"id": "mp-1233404",
"created_at": "2022-09-04T14:42:57.585642Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.808973 0.191764 0.310685\n0.195837 5.878604 0.022777\n0.426967 -0.009448 8.809484\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.547695 0.445478 0.758481 La\n0.000432 0.071415 0.274472 La\n0.210421 0.040399 0.916354 Mg\n0.969555 0.506675 0.466684 Co\n0.651885 0.011275 0.037475 Co\n0.013914 0.525119 0.003018 Sb\n0.466256 0.016580 0.491671 Sb\n0.470548 0.549954 0.241472 Pb\n0.930744 0.905254 0.680901 Pb\n0.603837 0.964649 0.272985 O\n0.164207 0.588586 0.792860 O\n0.382810 0.078341 0.716439 O\n0.894615 0.464895 0.221235 O\n0.193250 0.826164 0.457477 O\n0.716076 0.690084 0.950744 O\n0.742083 0.206487 0.519980 O\n0.303887 0.310712 0.028405 O\n0.265531 0.283484 0.427494 O\n0.883338 0.228041 0.931161 O\n0.654383 0.722583 0.553006 O\n0.160721 0.803408 0.074352 O\n",
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"elements": [
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],
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"volume_molar": 8.595140465258508,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.72591236000002,
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"updated_at": "2021-11-28T01:35:57.451000Z",
"spacegroup": 1
},
{
"id": "mp-1233848",
"created_at": "2022-09-04T14:42:52.430097Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.696736 0.046360 0.106024\n0.042792 6.157090 -0.096588\n0.167082 -0.142075 8.517615\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.516411 0.457498 0.767836 La\n0.048973 0.106288 0.217971 La\n0.908203 0.693482 0.418006 Mg\n0.057407 0.356616 0.574535 Co\n0.504611 0.004364 0.956478 Co\n0.992083 0.528838 0.996226 Sb\n0.493212 0.009560 0.507184 Sb\n0.461416 0.581662 0.223218 Pb\n0.964152 0.973549 0.770132 Pb\n0.698216 0.940064 0.311560 O\n0.091099 0.541969 0.764492 O\n0.369828 0.073068 0.729384 O\n0.923447 0.491927 0.230460 O\n0.213403 0.847124 0.418727 O\n0.688910 0.696098 0.968066 O\n0.745874 0.223428 0.577719 O\n0.281402 0.333960 0.025108 O\n0.312873 0.268375 0.424375 O\n0.805407 0.250819 0.961296 O\n0.649782 0.735689 0.581225 O\n0.178050 0.802287 0.042668 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"La",
"Mg",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Mg-O-Pb-Sb",
"density": 7.063114351671233,
"density_atomic": 0.07033938666519889,
"volume": 298.5525037338712,
"volume_molar": 8.561548579694277,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -145.07548630000002,
"energy_per_atom": -6.908356490476192,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -133.5554863,
"band_gap": 0.6623000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.549000Z",
"spacegroup": 1
},
{
"id": "mp-1196779",
"created_at": "2022-09-04T14:47:35.487314Z",
"structure_string": "La4 H56 Pt2 N8 Cl12 O52\n1.0\n7.024345 0.000000 0.000000\n0.000000 16.685635 0.000000\n-0.828598 0.000000 13.524882\nLa H Pt N Cl O\n4 56 2 8 12 52\ndirect\n0.502442 0.190650 0.649185 La\n0.497558 0.690650 0.850815 La\n0.497558 0.809350 0.350815 La\n0.502442 0.309350 0.149185 La\n0.289061 0.338943 0.935113 H\n0.710939 0.838943 0.564887 H\n0.710939 0.661057 0.064887 H\n0.289061 0.161057 0.435113 H\n0.193929 0.259404 0.975814 H\n0.806071 0.759404 0.524186 H\n0.806071 0.740596 0.024186 H\n0.193929 0.240596 0.475814 H\n0.901111 0.099123 0.701082 H\n0.098889 0.599123 0.798918 H\n0.098889 0.900877 0.298918 H\n0.901111 0.400877 0.201082 H\n0.759795 0.066639 0.779079 H\n0.240205 0.566639 0.720921 H\n0.240205 0.933361 0.220921 H\n0.759795 0.433361 0.279079 H\n0.115150 0.281019 0.681928 H\n0.884850 0.781019 0.818072 H\n0.884850 0.718981 0.318072 H\n0.115150 0.218981 0.181928 H\n0.274564 0.334945 0.735755 H\n0.725436 0.834945 0.764245 H\n0.725436 0.665055 0.264245 H\n0.274564 0.165055 0.235755 H\n0.484274 0.155757 0.885256 H\n0.515726 0.655757 0.614744 H\n0.515726 0.844243 0.114744 H\n0.484274 0.344243 0.385256 H\n0.320592 0.101972 0.836128 H\n0.679408 0.601972 0.663872 H\n0.679408 0.898028 0.163872 H\n0.320592 0.398028 0.336128 H\n0.760358 0.098535 0.488266 H\n0.239642 0.598535 0.011734 H\n0.239642 0.901465 0.511734 H\n0.760358 0.401465 0.988266 H\n0.691124 0.179374 0.441844 H\n0.308876 0.679374 0.058156 H\n0.308876 0.820626 0.558156 H\n0.691124 0.320626 0.941844 H\n0.687718 0.349809 0.555182 H\n0.312282 0.849809 0.944818 H\n0.312282 0.650191 0.444818 H\n0.687718 0.150191 0.055182 H\n0.471117 0.369463 0.562703 H\n0.528883 0.869463 0.937297 H\n0.528883 0.630537 0.437297 H\n0.471117 0.130537 0.062703 H\n0.408069 0.446337 0.854368 H\n0.591931 0.946337 0.645632 H\n0.591931 0.553663 0.145632 H\n0.408069 0.053663 0.354368 H\n0.187514 0.440070 0.837467 H\n0.812486 0.940070 0.662533 H\n0.812486 0.559930 0.162533 H\n0.187514 0.059930 0.337467 H\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.219306 0.455670 0.121657 N\n0.780694 0.955670 0.378343 N\n0.780694 0.544330 0.878343 N\n0.219306 0.044330 0.621657 N\n0.821071 0.283854 0.774787 N\n0.178929 0.783854 0.725213 N\n0.178929 0.716146 0.225213 N\n0.821071 0.216146 0.274787 N\n0.988412 0.362832 0.459735 Cl\n0.011588 0.862832 0.040265 Cl\n0.011588 0.637168 0.540265 Cl\n0.988412 0.137168 0.959735 Cl\n0.298645 0.485754 0.585903 Cl\n0.701355 0.985754 0.914097 Cl\n0.701355 0.514246 0.414097 Cl\n0.298645 0.014246 0.085903 Cl\n0.152805 0.525244 0.353925 Cl\n0.847195 0.025244 0.146075 Cl\n0.847195 0.474756 0.646075 Cl\n0.152805 0.974756 0.853925 Cl\n0.287164 0.301449 0.992509 O\n0.712836 0.801449 0.507491 O\n0.712836 0.698551 0.007491 O\n0.287164 0.198551 0.492509 O\n0.765131 0.091369 0.713356 O\n0.234869 0.591369 0.786644 O\n0.234869 0.908631 0.286644 O\n0.765131 0.408631 0.213356 O\n0.253986 0.291800 0.686246 O\n0.746014 0.791800 0.813754 O\n0.746014 0.708200 0.313754 O\n0.253986 0.208200 0.186246 O\n0.418876 0.141416 0.821821 O\n0.581124 0.641416 0.678179 O\n0.581124 0.858584 0.178179 O\n0.418876 0.358584 0.321821 O\n0.694419 0.148487 0.503739 O\n0.305581 0.648487 0.996261 O\n0.305581 0.851513 0.496261 O\n0.694419 0.351513 0.003739 O\n0.559901 0.325663 0.548909 O\n0.440099 0.825663 0.951091 O\n0.440099 0.674337 0.451091 O\n0.559901 0.174337 0.048909 O\n0.154421 0.392420 0.160421 O\n0.845579 0.892420 0.339579 O\n0.845579 0.607580 0.839579 O\n0.154421 0.107580 0.660421 O\n0.399852 0.457630 0.109772 O\n0.600148 0.957630 0.390228 O\n0.600148 0.542370 0.890228 O\n0.399852 0.042370 0.609772 O\n0.114897 0.513096 0.095798 O\n0.885103 0.013096 0.404202 O\n0.885103 0.486904 0.904202 O\n0.114897 0.986904 0.595798 O\n0.856791 0.258700 0.688456 O\n0.143209 0.758700 0.811544 O\n0.143209 0.741300 0.311544 O\n0.856791 0.241300 0.188456 O\n0.648565 0.276227 0.800814 O\n0.351435 0.776227 0.699186 O\n0.351435 0.723773 0.199186 O\n0.648565 0.223773 0.300814 O\n0.945378 0.313951 0.831666 O\n0.054622 0.813951 0.668334 O\n0.054622 0.686049 0.168334 O\n0.945378 0.186049 0.331666 O\n0.303769 0.407637 0.842453 O\n0.696231 0.907637 0.657547 O\n0.696231 0.592363 0.157547 O\n0.303769 0.092363 0.342453 O\n",
"nsites": 134,
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"elements": [
"La",
"H",
"Pt",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-La-N-O-Pt",
"density": 2.484422747435721,
"density_atomic": 0.0845323107291203,
"volume": 1585.192677737114,
"volume_molar": 7.12406972914494,
"formula_full": "La4 H56 Pt2 N8 Cl12 O52",
"formula_reduced": "La2H28PtN4(Cl3O13)2",
"formula_anonymous": "AB2C4D6E26F28",
"energy": -744.0751837700001,
"energy_per_atom": -5.552799878880598,
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"energy_uncorrected": -708.35118377,
"band_gap": 2.2056,
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"updated_at": "2021-11-28T01:38:16.628000Z",
"spacegroup": 14
},
{
"id": "mp-540953",
"created_at": "2022-09-04T14:47:13.601338Z",
"structure_string": "La2 H36 C6 S6 O36 F18\n1.0\n7.073906 -12.252365 0.000000\n7.073906 12.252365 0.000000\n0.000000 0.000000 7.431419\nLa H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.250000 La\n0.666667 0.333333 0.750000 La\n0.354173 0.450865 0.143222 H\n0.903308 0.354173 0.643222 H\n0.450865 0.096692 0.643222 H\n0.549135 0.903308 0.143222 H\n0.096692 0.645827 0.143222 H\n0.645827 0.549135 0.643222 H\n0.645827 0.549135 0.856778 H\n0.096692 0.645827 0.356778 H\n0.549135 0.903308 0.356778 H\n0.450865 0.096692 0.856778 H\n0.903308 0.354173 0.856778 H\n0.354173 0.450865 0.356778 H\n0.126890 0.491320 0.464388 H\n0.635569 0.126890 0.964388 H\n0.491320 0.364431 0.964388 H\n0.508680 0.635569 0.464388 H\n0.364431 0.873110 0.464388 H\n0.873110 0.508680 0.964388 H\n0.873110 0.508680 0.535612 H\n0.364431 0.873110 0.035612 H\n0.508680 0.635569 0.035612 H\n0.491320 0.364431 0.535612 H\n0.635569 0.126890 0.535612 H\n0.126890 0.491320 0.035612 H\n0.226415 0.504104 0.578989 H\n0.722311 0.226415 0.078989 H\n0.504104 0.277689 0.078989 H\n0.495896 0.722311 0.578989 H\n0.277689 0.773585 0.578989 H\n0.773585 0.495896 0.078989 H\n0.773585 0.495896 0.421011 H\n0.277689 0.773585 0.921011 H\n0.495896 0.722311 0.921011 H\n0.504104 0.277689 0.421011 H\n0.722311 0.226415 0.421011 H\n0.226415 0.504104 0.921011 H\n0.221795 0.230221 0.750000 C\n0.991574 0.221795 0.250000 C\n0.230221 0.008426 0.250000 C\n0.769779 0.991574 0.750000 C\n0.008426 0.778205 0.750000 C\n0.778205 0.769779 0.250000 C\n0.319895 0.380630 0.750000 S\n0.939265 0.319895 0.250000 S\n0.380630 0.060735 0.250000 S\n0.619370 0.939265 0.750000 S\n0.060735 0.680105 0.750000 S\n0.680105 0.619370 0.250000 S\n0.347317 0.487777 0.250000 O\n0.859540 0.347317 0.750000 O\n0.487777 0.140460 0.750000 O\n0.512223 0.859540 0.250000 O\n0.140460 0.652683 0.250000 O\n0.652683 0.512223 0.750000 O\n0.204187 0.542105 0.492267 O\n0.662082 0.204187 0.992267 O\n0.542105 0.337918 0.992267 O\n0.457895 0.662082 0.492267 O\n0.337918 0.795813 0.492267 O\n0.795813 0.457895 0.992267 O\n0.795813 0.457895 0.507733 O\n0.337918 0.795813 0.007733 O\n0.457895 0.662082 0.007733 O\n0.542105 0.337918 0.507733 O\n0.662082 0.204187 0.507733 O\n0.204187 0.542105 0.007733 O\n0.249452 0.429274 0.750000 O\n0.820177 0.249452 0.250000 O\n0.429274 0.179823 0.250000 O\n0.570726 0.820177 0.750000 O\n0.179823 0.750548 0.750000 O\n0.750548 0.570726 0.250000 O\n0.382363 0.399455 0.583633 O\n0.982908 0.382363 0.083633 O\n0.399455 0.017092 0.083633 O\n0.600545 0.982908 0.583633 O\n0.017092 0.617637 0.583633 O\n0.617637 0.600545 0.083633 O\n0.617637 0.600545 0.416367 O\n0.017092 0.617637 0.916367 O\n0.600545 0.982908 0.916367 O\n0.399455 0.017092 0.416367 O\n0.982908 0.382363 0.416367 O\n0.382363 0.399455 0.916367 O\n0.278123 0.176045 0.750000 F\n0.102078 0.278123 0.250000 F\n0.176045 0.897922 0.250000 F\n0.823955 0.102078 0.750000 F\n0.897922 0.721877 0.750000 F\n0.721877 0.823955 0.250000 F\n0.157823 0.201477 0.602168 F\n0.956346 0.157823 0.102168 F\n0.201477 0.043654 0.102168 F\n0.798523 0.956346 0.602168 F\n0.043654 0.842177 0.602168 F\n0.842177 0.798523 0.102168 F\n0.842177 0.798523 0.397832 F\n0.043654 0.842177 0.897832 F\n0.798523 0.956346 0.897832 F\n0.201477 0.043654 0.397832 F\n0.956346 0.157823 0.397832 F\n0.157823 0.201477 0.897832 F\n",
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"elements": [
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"C",
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],
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"density": 1.9290569492812009,
"density_atomic": 0.08073324048484098,
"volume": 1288.1930587132538,
"volume_molar": 7.459307620794383,
"formula_full": "La2 H36 C6 S6 O36 F18",
"formula_reduced": "LaH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -597.97181015,
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"updated_at": "2021-11-28T01:38:01.482000Z",
"spacegroup": 176
},
{
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