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{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
"structure_string": "B64 P16 H144 Ir8 C64 Cl8\n1.0\n10.142126 0.000000 -0.122511\n0.000000 16.958640 0.000000\n-0.055650 0.000000 25.491459\nB P H Ir C Cl\n64 16 144 8 64 8\ndirect\n0.535158 0.198695 0.575649 B\n0.464842 0.698695 0.924351 B\n0.464842 0.801305 0.424351 B\n0.535158 0.301305 0.075649 B\n0.489625 0.084882 0.652867 B\n0.510375 0.584882 0.847133 B\n0.510375 0.915118 0.347133 B\n0.489625 0.415118 0.152867 B\n0.440125 0.113693 0.586462 B\n0.559875 0.613693 0.913538 B\n0.559875 0.886307 0.413538 B\n0.440125 0.386307 0.086462 B\n0.680272 0.179884 0.601850 B\n0.319728 0.679884 0.898150 B\n0.319728 0.820116 0.398150 B\n0.680272 0.320116 0.101850 B\n0.639444 0.044548 0.656305 B\n0.360556 0.544548 0.843695 B\n0.360556 0.955452 0.343695 B\n0.639444 0.455452 0.156305 B\n0.602796 0.112741 0.559283 B\n0.397204 0.612741 0.940717 B\n0.397204 0.887259 0.440717 B\n0.602796 0.387259 0.059283 B\n0.712305 0.077692 0.599768 B\n0.287695 0.577692 0.900232 B\n0.287695 0.922308 0.400232 B\n0.712305 0.422308 0.099768 B\n0.555204 0.040003 0.601326 B\n0.444796 0.540003 0.898674 B\n0.444796 0.959997 0.398674 B\n0.555204 0.459997 0.101326 B\n0.134949 0.854387 0.164235 B\n0.865051 0.354387 0.335765 B\n0.865051 0.145613 0.835765 B\n0.134949 0.645613 0.664235 B\n0.146804 0.904179 0.060468 B\n0.853196 0.404179 0.439532 B\n0.853196 0.095821 0.939532 B\n0.146804 0.595821 0.560468 B\n0.096723 0.937239 0.125335 B\n0.903277 0.437239 0.374665 B\n0.903277 0.062761 0.874665 B\n0.096723 0.562761 0.625335 B\n0.276702 0.822383 0.143304 B\n0.723298 0.322383 0.356696 B\n0.723298 0.177617 0.856696 B\n0.276702 0.677617 0.643304 B\n0.309576 0.903875 0.052342 B\n0.690424 0.403875 0.447658 B\n0.690424 0.096125 0.947658 B\n0.309576 0.596125 0.552342 B\n0.253455 0.922409 0.156886 B\n0.746545 0.422409 0.343114 B\n0.746545 0.077591 0.843114 B\n0.253455 0.577591 0.656886 B\n0.368723 0.900231 0.116219 B\n0.631277 0.400231 0.383781 B\n0.631277 0.099769 0.883781 B\n0.368723 0.599769 0.616219 B\n0.244773 0.963078 0.095353 B\n0.755227 0.463078 0.404647 B\n0.755227 0.036922 0.904647 B\n0.244773 0.536922 0.595353 B\n0.294978 0.218601 0.700636 P\n0.705022 0.718601 0.799364 P\n0.705022 0.781399 0.299364 P\n0.294978 0.281399 0.200636 P\n0.594385 0.327360 0.680930 P\n0.405615 0.827360 0.819070 P\n0.405615 0.672640 0.319070 P\n0.594385 0.172640 0.180930 P\n0.871135 0.802976 0.050333 P\n0.128865 0.302976 0.449667 P\n0.128865 0.197024 0.949667 P\n0.871135 0.697024 0.550333 P\n0.085194 0.664592 0.100972 P\n0.914806 0.164592 0.399028 P\n0.914806 0.335408 0.899028 P\n0.085194 0.835408 0.600972 P\n0.367404 0.130998 0.770337 H\n0.632596 0.630998 0.729663 H\n0.632596 0.869002 0.229663 H\n0.367404 0.369002 0.270337 H\n0.372327 0.230848 0.791079 H\n0.627673 0.730848 0.708921 H\n0.627673 0.769152 0.208921 H\n0.372327 0.269152 0.291079 H\n0.217218 0.180241 0.787579 H\n0.782782 0.680241 0.712421 H\n0.782782 0.819759 0.212421 H\n0.217218 0.319759 0.287579 H\n0.190233 0.095126 0.671676 H\n0.809767 0.595126 0.828324 H\n0.809767 0.904874 0.328324 H\n0.190233 0.404874 0.171676 H\n0.080152 0.159034 0.706168 H\n0.919848 0.659034 0.793832 H\n0.919848 0.840966 0.293832 H\n0.080152 0.340966 0.206168 H\n0.120386 0.178737 0.639648 H\n0.879614 0.678737 0.860352 H\n0.879614 0.821263 0.360352 H\n0.120386 0.321263 0.139648 H\n0.267966 0.360133 0.720124 H\n0.732034 0.860133 0.779876 H\n0.732034 0.639867 0.279876 H\n0.267966 0.139867 0.220124 H\n0.164523 0.328269 0.667375 H\n0.835477 0.828269 0.832625 H\n0.835477 0.671731 0.332625 H\n0.164523 0.171731 0.167375 H\n0.123868 0.303427 0.733223 H\n0.876132 0.803427 0.766777 H\n0.876132 0.696573 0.266777 H\n0.123868 0.196573 0.233223 H\n0.658910 0.378289 0.595659 H\n0.341090 0.878289 0.904341 H\n0.341090 0.621711 0.404341 H\n0.658910 0.121711 0.095659 H\n0.524811 0.432835 0.621999 H\n0.475189 0.932835 0.878001 H\n0.475189 0.567165 0.378001 H\n0.524811 0.067165 0.121999 H\n0.688877 0.448248 0.647022 H\n0.311123 0.948248 0.852978 H\n0.311123 0.551752 0.352978 H\n0.688877 0.051752 0.147022 H\n0.514460 0.348499 0.770319 H\n0.485540 0.848499 0.729681 H\n0.485540 0.651501 0.229681 H\n0.514460 0.151501 0.270319 H\n0.605952 0.430353 0.746533 H\n0.394048 0.930353 0.753467 H\n0.394048 0.569647 0.253467 H\n0.605952 0.069647 0.246533 H\n0.440751 0.416537 0.725020 H\n0.559249 0.916537 0.774980 H\n0.559249 0.583463 0.274980 H\n0.440751 0.083463 0.225020 H\n0.768170 0.266604 0.735678 H\n0.231830 0.766604 0.764322 H\n0.231830 0.733396 0.264322 H\n0.768170 0.233396 0.235678 H\n0.826547 0.290139 0.672196 H\n0.173453 0.790139 0.827804 H\n0.173453 0.709861 0.327804 H\n0.826547 0.209861 0.172196 H\n0.802576 0.367530 0.718670 H\n0.197424 0.867530 0.781330 H\n0.197424 0.632470 0.281330 H\n0.802576 0.132470 0.218670 H\n0.779830 0.670653 0.066822 H\n0.220170 0.170653 0.433178 H\n0.220170 0.329347 0.933178 H\n0.779830 0.829347 0.566822 H\n0.704950 0.745457 0.105674 H\n0.295050 0.245457 0.394326 H\n0.295050 0.254543 0.894326 H\n0.704950 0.754543 0.605674 H\n0.662333 0.736198 0.037952 H\n0.337667 0.236198 0.462048 H\n0.337667 0.263802 0.962048 H\n0.662333 0.763802 0.537952 H\n0.837715 0.945489 0.043749 H\n0.162285 0.445489 0.456251 H\n0.162285 0.054511 0.956251 H\n0.837715 0.554511 0.543749 H\n0.694726 0.889598 0.024808 H\n0.305274 0.389598 0.475192 H\n0.305274 0.110402 0.975192 H\n0.694726 0.610402 0.524808 H\n0.736402 0.902384 0.092531 H\n0.263598 0.402384 0.407469 H\n0.263598 0.097616 0.907469 H\n0.736402 0.597616 0.592531 H\n0.949996 0.736543 0.971973 H\n0.050004 0.236543 0.528027 H\n0.050004 0.263457 0.028027 H\n0.949996 0.763457 0.471973 H\n0.797030 0.786026 0.959281 H\n0.202970 0.286026 0.540719 H\n0.202970 0.213974 0.040719 H\n0.797030 0.713974 0.459281 H\n0.948576 0.840814 0.964942 H\n0.051424 0.340814 0.535058 H\n0.051424 0.159186 0.035058 H\n0.948576 0.659186 0.464942 H\n0.289530 0.654265 0.152426 H\n0.710470 0.154265 0.347574 H\n0.710470 0.345735 0.847574 H\n0.289530 0.845735 0.652426 H\n0.249223 0.564607 0.117983 H\n0.750777 0.064607 0.382017 H\n0.750777 0.435393 0.882017 H\n0.249223 0.935393 0.617983 H\n0.318733 0.646884 0.084129 H\n0.681267 0.146884 0.415871 H\n0.681267 0.353116 0.915871 H\n0.318733 0.853116 0.584129 H\n0.950955 0.624377 0.024350 H\n0.049045 0.124377 0.475650 H\n0.049045 0.375623 0.975650 H\n0.950955 0.875623 0.524350 H\n0.122220 0.630212 0.010017 H\n0.877780 0.130212 0.489983 H\n0.877780 0.369788 0.989983 H\n0.122220 0.869788 0.510017 H\n0.060298 0.548430 0.046289 H\n0.939702 0.048430 0.453711 H\n0.939702 0.451570 0.953711 H\n0.060298 0.951570 0.546289 H\n0.883361 0.620305 0.144810 H\n0.116639 0.120305 0.355190 H\n0.116639 0.379695 0.855190 H\n0.883361 0.879695 0.644810 H\n0.005034 0.544452 0.140965 H\n0.994966 0.044452 0.359035 H\n0.994966 0.455548 0.859035 H\n0.005034 0.955548 0.640965 H\n0.022070 0.621640 0.188388 H\n0.977930 0.121640 0.311612 H\n0.977930 0.378360 0.811612 H\n0.022070 0.878360 0.688388 H\n0.488857 0.210574 0.653734 Ir\n0.511143 0.710574 0.846266 Ir\n0.511143 0.789426 0.346266 Ir\n0.488857 0.289426 0.153734 Ir\n0.069323 0.802203 0.095750 Ir\n0.930677 0.302203 0.404250 Ir\n0.930677 0.197797 0.904250 Ir\n0.069323 0.697797 0.595750 Ir\n0.630185 0.126785 0.683783 C\n0.369815 0.626785 0.816217 C\n0.369815 0.873215 0.316217 C\n0.630185 0.373215 0.183783 C\n0.746134 0.133618 0.650599 C\n0.253866 0.633618 0.849401 C\n0.253866 0.866382 0.349401 C\n0.746134 0.366382 0.150599 C\n0.248434 0.819946 0.050744 C\n0.751566 0.319946 0.449256 C\n0.751566 0.180054 0.949256 C\n0.248434 0.680054 0.550744 C\n0.355420 0.812674 0.089842 C\n0.644580 0.312674 0.410158 C\n0.644580 0.187326 0.910158 C\n0.355420 0.687326 0.589842 C\n0.314046 0.187175 0.769092 C\n0.685954 0.687175 0.730908 C\n0.685954 0.812825 0.230908 C\n0.314046 0.312825 0.269092 C\n0.159139 0.156435 0.677143 C\n0.840861 0.656435 0.822857 C\n0.840861 0.843565 0.322857 C\n0.159139 0.343565 0.177143 C\n0.205412 0.311840 0.705863 C\n0.794588 0.811840 0.794137 C\n0.794588 0.688160 0.294137 C\n0.205412 0.188160 0.205863 C\n0.619084 0.404109 0.631572 C\n0.380916 0.904109 0.868428 C\n0.380916 0.595891 0.368428 C\n0.619084 0.095891 0.131572 C\n0.532041 0.385587 0.735897 C\n0.467959 0.885587 0.764103 C\n0.467959 0.614413 0.264103 C\n0.532041 0.114413 0.235897 C\n0.764295 0.310850 0.704275 C\n0.235705 0.810851 0.795725 C\n0.235705 0.689149 0.295725 C\n0.764295 0.189149 0.204275 C\n0.743411 0.731513 0.066836 C\n0.256589 0.231513 0.433164 C\n0.256589 0.268487 0.933164 C\n0.743411 0.768487 0.566836 C\n0.776723 0.894225 0.053284 C\n0.223277 0.394225 0.446716 C\n0.223277 0.105775 0.946716 C\n0.776723 0.605775 0.553284 C\n0.893256 0.790089 0.979703 C\n0.106744 0.290089 0.520297 C\n0.106744 0.209911 0.020297 C\n0.893256 0.709911 0.479703 C\n0.251816 0.629159 0.115465 C\n0.748184 0.129159 0.384535 C\n0.748184 0.370841 0.884535 C\n0.251816 0.870841 0.615465 C\n0.050610 0.612058 0.039547 C\n0.949390 0.112058 0.460453 C\n0.949390 0.387942 0.960453 C\n0.050610 0.887942 0.539547 C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Ir",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-H-Ir-P",
"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
"volume_molar": 8.685215160354307,
"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
"formula_anonymous": "ABC2D8E8F18",
"energy": -1625.61263646,
"energy_per_atom": -5.347409988355263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1620.70063646,
"band_gap": 0.2966,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9809745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-1196309",
"created_at": "2022-09-04T14:44:23.038560Z",
"structure_string": "Cr12 P8 H160 C64 O40\n1.0\n-0.013898 0.000000 -14.919956\n0.000000 -14.949277 0.000000\n-15.202084 0.000000 1.883437\nCr P H C O\n12 8 160 64 40\ndirect\n0.775449 0.386636 0.869059 Cr\n0.724551 0.886636 0.130941 Cr\n0.224551 0.613364 0.130941 Cr\n0.275449 0.113364 0.869059 Cr\n0.657850 0.543970 0.750432 Cr\n0.842150 0.043970 0.249568 Cr\n0.342150 0.456030 0.249568 Cr\n0.157850 0.956030 0.750432 Cr\n0.780763 0.561628 0.586832 Cr\n0.719237 0.061628 0.413168 Cr\n0.219237 0.438372 0.413168 Cr\n0.280763 0.938372 0.586832 Cr\n0.985536 0.255406 0.567993 P\n0.514464 0.755406 0.432007 P\n0.014464 0.744594 0.432007 P\n0.485536 0.244594 0.567993 P\n0.560549 0.247482 0.082416 P\n0.939451 0.747482 0.917584 P\n0.439451 0.752518 0.917584 P\n0.060549 0.252518 0.082416 P\n0.833010 0.229459 0.584148 H\n0.666990 0.729459 0.415852 H\n0.166990 0.770541 0.415852 H\n0.333010 0.270541 0.584148 H\n0.880388 0.313109 0.657988 H\n0.619612 0.813109 0.342012 H\n0.119612 0.686891 0.342012 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{
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{
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{
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{
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"nsites": 192,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.4923010686095928,
"density_atomic": 0.04487119144886958,
"volume": 4278.914684464813,
"volume_molar": 13.420951317644839,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1604.34586957,
"energy_per_atom": -8.355968070677084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1516.40986957,
"band_gap": 5.6447,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.154000Z",
"spacegroup": 91
}
]
}