HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=62",
"results": [
{
"id": "mp-686427",
"created_at": "2022-09-04T14:42:38.892073Z",
"structure_string": "Pu2 Si12 H108 C36 N6\n1.0\n8.196279 -14.196371 0.000000\n8.196279 14.196371 0.000000\n0.000000 0.000000 9.472044\nPu Si H C N\n2 12 108 36 6\ndirect\n0.333333 0.666667 0.303383 Pu\n0.666667 0.333333 0.803383 Pu\n0.170185 0.713904 0.119843 Si\n0.284430 0.830753 0.378196 Si\n0.169247 0.453677 0.378196 Si\n0.286096 0.456281 0.119843 Si\n0.543719 0.829815 0.119843 Si\n0.546323 0.715570 0.378196 Si\n0.456281 0.286096 0.619843 Si\n0.453677 0.169247 0.878196 Si\n0.715570 0.546323 0.878196 Si\n0.829815 0.543719 0.619843 Si\n0.713904 0.170185 0.619843 Si\n0.830753 0.284430 0.878196 Si\n0.007544 0.627874 0.619705 H\n0.035659 0.691637 0.272480 H\n0.136435 0.838592 0.428678 H\n0.120450 0.782299 0.931227 H\n0.162105 0.862977 0.073674 H\n0.038475 0.584967 0.261274 H\n0.144027 0.757152 0.543902 H\n0.217204 0.880298 0.570944 H\n0.243483 0.856088 0.956943 H\n0.008890 0.380295 0.879881 H\n0.038641 0.453611 0.239008 H\n0.124262 0.620451 0.905561 H\n0.308990 0.965582 0.227017 H\n0.034418 0.343408 0.227017 H\n0.125734 0.502841 0.591252 H\n0.171679 0.602651 0.481994 H\n0.371406 0.991110 0.879881 H\n0.172875 0.570294 0.020519 H\n0.248303 0.674442 0.923395 H\n0.414969 0.961359 0.239008 H\n0.377107 0.874266 0.591252 H\n0.325934 0.751659 0.579404 H\n0.248341 0.574274 0.579404 H\n0.119702 0.336906 0.570944 H\n0.143912 0.387395 0.956943 H\n0.397420 0.827125 0.020519 H\n0.137023 0.299128 0.073674 H\n0.161408 0.297842 0.428678 H\n0.430972 0.828321 0.481994 H\n0.242848 0.386875 0.543902 H\n0.217701 0.338151 0.931227 H\n0.325558 0.573861 0.923395 H\n0.426139 0.751697 0.923395 H\n0.496190 0.875738 0.905561 H\n0.546492 0.961525 0.261274 H\n0.425726 0.674066 0.579404 H\n0.397349 0.569028 0.481994 H\n0.620330 0.992456 0.619705 H\n0.429706 0.602580 0.020519 H\n0.379549 0.503810 0.905561 H\n0.308363 0.344022 0.272480 H\n0.655978 0.964341 0.272480 H\n0.497159 0.622893 0.591252 H\n0.415033 0.453508 0.261274 H\n0.372126 0.379670 0.619705 H\n0.379670 0.372126 0.119705 H\n0.613125 0.855973 0.543902 H\n0.344022 0.308363 0.772480 H\n0.661849 0.879550 0.931227 H\n0.297842 0.161408 0.928678 H\n0.338151 0.217701 0.431227 H\n0.612605 0.756517 0.956943 H\n0.299128 0.137023 0.573674 H\n0.453508 0.415033 0.761274 H\n0.546389 0.585031 0.239008 H\n0.702158 0.863565 0.428678 H\n0.386875 0.242848 0.043902 H\n0.663094 0.782796 0.570944 H\n0.700872 0.837895 0.073674 H\n0.336906 0.119702 0.070944 H\n0.656592 0.691010 0.227017 H\n0.387395 0.143912 0.456943 H\n0.619705 0.628594 0.879881 H\n0.628594 0.619705 0.379881 H\n0.585031 0.546389 0.739008 H\n0.503810 0.379549 0.405561 H\n0.343408 0.034418 0.727017 H\n0.691010 0.656592 0.727017 H\n0.622893 0.497159 0.091252 H\n0.569028 0.397349 0.981994 H\n0.380295 0.008890 0.379881 H\n0.602580 0.429706 0.520519 H\n0.573861 0.325558 0.423395 H\n0.453611 0.038641 0.739008 H\n0.502841 0.125734 0.091252 H\n0.574274 0.248341 0.079404 H\n0.674066 0.425726 0.079404 H\n0.782796 0.663094 0.070944 H\n0.756517 0.612605 0.456943 H\n0.570294 0.172875 0.520519 H\n0.837895 0.700872 0.573674 H\n0.863565 0.702158 0.928678 H\n0.602651 0.171679 0.981994 H\n0.855973 0.613125 0.043902 H\n0.879550 0.661849 0.431227 H\n0.751697 0.426139 0.423395 H\n0.674442 0.248303 0.423395 H\n0.620451 0.124262 0.405561 H\n0.584967 0.038475 0.761274 H\n0.751659 0.325934 0.079404 H\n0.828321 0.430972 0.981994 H\n0.627874 0.007544 0.119705 H\n0.827125 0.397420 0.520519 H\n0.875738 0.496190 0.405561 H\n0.964341 0.655978 0.772480 H\n0.691637 0.035659 0.772480 H\n0.874266 0.377107 0.091252 H\n0.961525 0.546492 0.761274 H\n0.992456 0.620330 0.119705 H\n0.757152 0.144027 0.043902 H\n0.782299 0.120450 0.431227 H\n0.856088 0.243483 0.456943 H\n0.961359 0.414969 0.739008 H\n0.838592 0.136435 0.928678 H\n0.880298 0.217204 0.070944 H\n0.862977 0.162105 0.573674 H\n0.965582 0.308990 0.727017 H\n0.991110 0.371406 0.379881 H\n0.048251 0.646414 0.200568 C\n0.175942 0.814432 0.012522 C\n0.185437 0.825066 0.489080 C\n0.047227 0.401085 0.299535 C\n0.181437 0.637045 0.981343 C\n0.353858 0.952773 0.299535 C\n0.183149 0.545034 0.516474 C\n0.361886 0.816851 0.516474 C\n0.174934 0.360371 0.489080 C\n0.185568 0.361510 0.012522 C\n0.455608 0.818563 0.981343 C\n0.362955 0.544392 0.981343 C\n0.598162 0.951749 0.200568 C\n0.454966 0.638114 0.516474 C\n0.353586 0.401838 0.200568 C\n0.401838 0.353586 0.700568 C\n0.638490 0.824058 0.012522 C\n0.639629 0.814563 0.489080 C\n0.361510 0.185568 0.512522 C\n0.360371 0.174934 0.989080 C\n0.598915 0.646142 0.299535 C\n0.646142 0.598915 0.799535 C\n0.544392 0.362955 0.481343 C\n0.401085 0.047227 0.799535 C\n0.638114 0.454966 0.016474 C\n0.545034 0.183149 0.016474 C\n0.814563 0.639629 0.989080 C\n0.824058 0.638490 0.512522 C\n0.637045 0.181437 0.481343 C\n0.818563 0.455608 0.481343 C\n0.646414 0.048251 0.700568 C\n0.816851 0.361886 0.016474 C\n0.951749 0.598162 0.700568 C\n0.814432 0.175942 0.512522 C\n0.825066 0.185437 0.989080 C\n0.952773 0.353858 0.799535 C\n0.254293 0.744534 0.250987 N\n0.255466 0.509759 0.250987 N\n0.490241 0.745707 0.250987 N\n0.509759 0.255466 0.750987 N\n0.745707 0.490241 0.750987 N\n0.744534 0.254293 0.750987 N\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Pu",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Pu-Si",
"density": 1.0925513031037617,
"density_atomic": 0.07440053729257252,
"volume": 2204.285156639215,
"volume_molar": 8.094216761256098,
"formula_full": "Pu2 Si12 H108 C36 N6",
"formula_reduced": "PuSi6H54(C6N)3",
"formula_anonymous": "AB3C6D18E54",
"energy": -886.3210871,
"energy_per_atom": -5.404396872560976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -884.1550871,
"band_gap": 3.5219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9867064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.245000Z",
"spacegroup": 159
},
{
"id": "mp-1199409",
"created_at": "2022-09-04T14:39:35.247946Z",
"structure_string": "Si8 B4 P4 H112 C36\n1.0\n15.846284 0.000000 0.000000\n0.000000 9.431222 0.000000\n0.000000 3.990554 12.968297\nSi B P H C\n8 4 4 112 36\ndirect\n0.362307 0.192111 0.812996 Si\n0.862307 0.807889 0.687004 Si\n0.637693 0.807889 0.187004 Si\n0.137693 0.192111 0.312996 Si\n0.222008 0.455360 0.762670 Si\n0.722008 0.544640 0.737330 Si\n0.777992 0.544640 0.237330 Si\n0.277992 0.455360 0.262670 Si\n0.169302 0.045446 0.704387 B\n0.669302 0.954554 0.795613 B\n0.830698 0.954554 0.295613 B\n0.330698 0.045446 0.204387 B\n0.167635 0.114272 0.824036 P\n0.667635 0.885728 0.675964 P\n0.832365 0.885728 0.175964 P\n0.332365 0.114272 0.324036 P\n0.108746 0.961783 0.715142 H\n0.608746 0.038217 0.784858 H\n0.891254 0.038217 0.284858 H\n0.391254 0.961783 0.215142 H\n0.236001 0.981169 0.705097 H\n0.736001 0.018831 0.794903 H\n0.763999 0.018831 0.294903 H\n0.263999 0.981169 0.205097 H\n0.161120 0.154380 0.630017 H\n0.661120 0.845620 0.869983 H\n0.838880 0.845620 0.369983 H\n0.338880 0.154380 0.130017 H\n0.248386 0.247256 0.915497 H\n0.748386 0.752744 0.584503 H\n0.751614 0.752744 0.084503 H\n0.251614 0.247256 0.415497 H\n0.166651 0.992770 0.012580 H\n0.666651 0.007230 0.487420 H\n0.833349 0.007230 0.987420 H\n0.333349 0.992770 0.512580 H\n0.226966 0.890340 0.944876 H\n0.726966 0.109660 0.555124 H\n0.773034 0.109660 0.055124 H\n0.273034 0.890340 0.444876 H\n0.114880 0.890626 0.937791 H\n0.614880 0.109374 0.562209 H\n0.885120 0.109374 0.062209 H\n0.385120 0.890626 0.437791 H\n0.018550 0.096263 0.839067 H\n0.518550 0.903737 0.660933 H\n0.981450 0.903737 0.160933 H\n0.481450 0.096263 0.339067 H\n0.047313 0.280822 0.770366 H\n0.547313 0.719178 0.729634 H\n0.952687 0.719178 0.229634 H\n0.452687 0.280822 0.270366 H\n0.056200 0.218333 0.908724 H\n0.556200 0.781667 0.591276 H\n0.943800 0.781667 0.091276 H\n0.443800 0.218333 0.408724 H\n0.455468 0.193306 0.666725 H\n0.955468 0.806694 0.833275 H\n0.544532 0.806694 0.333275 H\n0.044532 0.193306 0.166725 H\n0.393054 0.356554 0.633326 H\n0.893054 0.643446 0.866674 H\n0.606946 0.643446 0.366674 H\n0.106946 0.356554 0.133326 H\n0.347468 0.184356 0.631393 H\n0.847468 0.815644 0.868607 H\n0.652532 0.815644 0.368607 H\n0.152532 0.184356 0.131393 H\n0.424407 0.255931 0.963739 H\n0.924407 0.744069 0.536261 H\n0.575593 0.744069 0.036261 H\n0.075593 0.255931 0.463739 H\n0.442670 0.404883 0.849130 H\n0.942670 0.595117 0.650870 H\n0.557330 0.595117 0.150870 H\n0.057330 0.404883 0.349130 H\n0.501217 0.237237 0.873352 H\n0.001217 0.762763 0.626648 H\n0.498783 0.762763 0.126648 H\n0.998783 0.237237 0.373352 H\n0.448909 0.969664 0.863374 H\n0.948909 0.030336 0.636626 H\n0.551091 0.030336 0.136626 H\n0.051091 0.969664 0.363374 H\n0.343999 0.917411 0.841425 H\n0.843999 0.082589 0.658575 H\n0.656001 0.082589 0.158575 H\n0.156001 0.917411 0.341425 H\n0.370648 0.959331 0.958761 H\n0.870648 0.040669 0.541239 H\n0.629352 0.040669 0.041239 H\n0.129352 0.959331 0.458761 H\n0.163530 0.516906 0.917132 H\n0.663530 0.483094 0.582868 H\n0.836470 0.483094 0.082868 H\n0.336470 0.516906 0.417132 H\n0.079276 0.484526 0.839441 H\n0.579276 0.515474 0.660559 H\n0.920724 0.515474 0.160559 H\n0.420724 0.484526 0.339441 H\n0.138260 0.651957 0.799192 H\n0.638260 0.348043 0.700808 H\n0.861740 0.348043 0.200808 H\n0.361740 0.651957 0.299192 H\n0.368378 0.556314 0.707503 H\n0.868378 0.443686 0.792497 H\n0.631622 0.443686 0.292497 H\n0.131622 0.556314 0.207503 H\n0.339004 0.584650 0.827554 H\n0.839004 0.415350 0.672446 H\n0.660996 0.415350 0.172446 H\n0.160996 0.584650 0.327554 H\n0.292560 0.693831 0.711004 H\n0.792560 0.306169 0.788996 H\n0.707440 0.306169 0.288996 H\n0.207440 0.693831 0.211004 H\n0.173804 0.600603 0.588497 H\n0.673804 0.399397 0.911503 H\n0.826196 0.399397 0.411503 H\n0.326196 0.600603 0.088497 H\n0.122321 0.425449 0.625866 H\n0.622321 0.574551 0.874134 H\n0.877679 0.574551 0.374134 H\n0.377679 0.425449 0.125866 H\n0.228401 0.437864 0.583149 H\n0.728401 0.562136 0.916851 H\n0.771599 0.562136 0.416851 H\n0.271599 0.437864 0.083149 H\n0.248004 0.250278 0.833231 C\n0.748004 0.749722 0.666769 C\n0.751996 0.749722 0.166769 C\n0.251996 0.250278 0.333231 C\n0.170234 0.958193 0.942009 C\n0.670234 0.041807 0.557991 C\n0.829766 0.041807 0.057991 C\n0.329766 0.958193 0.442009 C\n0.062707 0.186566 0.837504 C\n0.562707 0.813434 0.662496 C\n0.937293 0.813434 0.162496 C\n0.437293 0.186566 0.337504 C\n0.391598 0.236777 0.672366 C\n0.891598 0.763223 0.827634 C\n0.608402 0.763223 0.327634 C\n0.108402 0.236777 0.172366 C\n0.438802 0.283887 0.880860 C\n0.938802 0.716113 0.619140 C\n0.561198 0.716113 0.119140 C\n0.061198 0.283887 0.380860 C\n0.381665 0.989084 0.875113 C\n0.881665 0.010916 0.624887 C\n0.618335 0.010916 0.124887 C\n0.118335 0.989084 0.375113 C\n0.142759 0.531870 0.837335 C\n0.642759 0.468130 0.662665 C\n0.857241 0.468130 0.162665 C\n0.357241 0.531870 0.337335 C\n0.315594 0.581907 0.751881 C\n0.815594 0.418093 0.748119 C\n0.684406 0.418093 0.248119 C\n0.184406 0.581907 0.251881 C\n0.182745 0.481451 0.627674 C\n0.682745 0.518549 0.872326 C\n0.817255 0.518549 0.372326 C\n0.317255 0.481451 0.127674 C\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Si",
"density": 0.8028890567861128,
"density_atomic": 0.08461853399247089,
"volume": 1938.1096819119111,
"volume_molar": 7.116810556580704,
"formula_full": "Si8 B4 P4 H112 C36",
"formula_reduced": "Si2BPH28C9",
"formula_anonymous": "ABC2D9E28",
"energy": -836.37869655,
"energy_per_atom": -5.099870100914634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.37869655,
"band_gap": 5.16,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.280000Z",
"spacegroup": 14
},
{
"id": "mp-604327",
"created_at": "2022-09-04T14:46:35.693508Z",
"structure_string": "Ni4 H72 C16 S24 N32 O16\n1.0\n9.570144 0.000000 0.000000\n0.000000 12.014255 0.000000\n0.000000 0.000000 20.226185\nNi H C S N O\n4 72 16 24 32 16\ndirect\n0.442154 0.542797 0.096356 Ni\n0.942154 0.957203 0.903644 Ni\n0.057846 0.457203 0.596356 Ni\n0.557846 0.042797 0.403644 Ni\n0.060889 0.991283 0.541496 H\n0.221611 0.461404 0.358182 H\n0.726425 0.388905 0.933595 H\n0.228851 0.340963 0.814352 H\n0.595515 0.279859 0.573961 H\n0.773575 0.611095 0.433595 H\n0.186210 0.894405 0.811814 H\n0.173476 0.825004 0.321313 H\n0.260730 0.940718 0.345940 H\n0.065579 0.368225 0.847289 H\n0.826524 0.325004 0.178687 H\n0.060337 0.057472 0.467057 H\n0.723092 0.176363 0.651052 H\n0.276908 0.676363 0.848948 H\n0.439663 0.942528 0.967057 H\n0.902961 0.762187 0.991961 H\n0.934658 0.659562 0.220887 H\n0.069959 0.057216 0.034532 H\n0.095515 0.220141 0.426039 H\n0.567830 0.714337 0.842308 H\n0.565342 0.340438 0.720887 H\n0.693284 0.521159 0.249106 H\n0.565579 0.131775 0.152711 H\n0.430041 0.942784 0.534532 H\n0.904485 0.720141 0.073961 H\n0.439111 0.008717 0.041496 H\n0.789669 0.242877 0.387372 H\n0.404485 0.779859 0.926039 H\n0.306716 0.021159 0.250894 H\n0.776908 0.823637 0.151052 H\n0.710331 0.757123 0.887372 H\n0.006665 0.537548 0.239637 H\n0.597039 0.237813 0.491961 H\n0.278389 0.538596 0.858182 H\n0.097039 0.262187 0.508039 H\n0.067830 0.785663 0.157692 H\n0.760730 0.559282 0.654060 H\n0.930041 0.557216 0.465468 H\n0.223092 0.323637 0.348948 H\n0.686210 0.605595 0.188186 H\n0.226425 0.111095 0.066405 H\n0.673476 0.674996 0.678687 H\n0.271149 0.659037 0.314352 H\n0.993335 0.037548 0.260363 H\n0.289669 0.257123 0.612628 H\n0.193284 0.978841 0.750894 H\n0.569959 0.442784 0.965468 H\n0.939663 0.557472 0.032943 H\n0.778389 0.961404 0.141818 H\n0.432170 0.214337 0.657692 H\n0.434421 0.631775 0.347289 H\n0.493335 0.462452 0.739637 H\n0.434658 0.840438 0.779113 H\n0.771149 0.840963 0.685648 H\n0.728851 0.159037 0.185648 H\n0.934421 0.868225 0.652711 H\n0.210331 0.742877 0.112628 H\n0.402961 0.737813 0.008039 H\n0.065342 0.159562 0.279113 H\n0.813790 0.394405 0.688186 H\n0.721611 0.038596 0.641818 H\n0.506665 0.962452 0.760363 H\n0.560889 0.508717 0.458504 H\n0.313790 0.105595 0.311814 H\n0.932170 0.285663 0.342308 H\n0.326524 0.174996 0.821313 H\n0.939111 0.491283 0.958504 H\n0.739270 0.440718 0.154060 H\n0.560337 0.442528 0.532943 H\n0.806716 0.478841 0.749106 H\n0.239270 0.059282 0.845940 H\n0.273575 0.888905 0.566405 H\n0.145229 0.381383 0.436939 C\n0.376305 0.374353 0.675682 C\n0.135260 0.208447 0.859270 C\n0.751606 0.492134 0.505270 C\n0.864740 0.708447 0.640730 C\n0.123695 0.625647 0.175682 C\n0.645229 0.118617 0.563061 C\n0.623695 0.874353 0.824318 C\n0.248394 0.992134 0.994730 C\n0.876305 0.125647 0.324318 C\n0.748394 0.507866 0.005270 C\n0.364740 0.791553 0.359270 C\n0.354771 0.618617 0.936939 C\n0.854771 0.881383 0.063061 C\n0.635260 0.291553 0.140730 C\n0.251606 0.007866 0.494730 C\n0.833654 0.994345 0.012496 S\n0.265261 0.484605 0.664553 S\n0.169378 0.902597 0.939312 S\n0.979071 0.162685 0.890815 S\n0.765261 0.015395 0.335447 S\n0.333654 0.505655 0.987504 S\n0.669378 0.597403 0.060688 S\n0.020929 0.662685 0.609185 S\n0.166346 0.494345 0.487504 S\n0.234739 0.515395 0.164553 S\n0.330622 0.097403 0.439312 S\n0.425619 0.857027 0.145731 S\n0.532871 0.734146 0.192835 S\n0.574381 0.357027 0.354269 S\n0.074381 0.142973 0.645731 S\n0.967129 0.265854 0.692835 S\n0.830622 0.402597 0.560688 S\n0.479071 0.337315 0.109185 S\n0.032871 0.765854 0.807165 S\n0.467129 0.234146 0.307165 S\n0.520929 0.837315 0.390815 S\n0.925619 0.642973 0.854269 S\n0.666346 0.005655 0.512496 S\n0.734739 0.984605 0.835447 S\n0.251677 0.856156 0.349736 N\n0.388889 0.996601 0.996956 N\n0.900547 0.783977 0.041211 N\n0.611111 0.496601 0.503044 N\n0.149846 0.316776 0.844863 N\n0.876389 0.219539 0.359576 N\n0.623611 0.780461 0.859576 N\n0.751677 0.643844 0.650264 N\n0.248323 0.143844 0.849736 N\n0.526598 0.883355 0.775229 N\n0.599453 0.216023 0.541211 N\n0.473402 0.383355 0.724771 N\n0.973402 0.116645 0.275229 N\n0.350154 0.683224 0.344863 N\n0.123611 0.719539 0.140424 N\n0.323463 0.943183 0.536169 N\n0.828690 0.889785 0.129623 N\n0.671310 0.110215 0.629623 N\n0.171310 0.389785 0.370377 N\n0.328690 0.610215 0.870377 N\n0.748323 0.356156 0.150264 N\n0.676537 0.443183 0.963831 N\n0.099453 0.283977 0.458789 N\n0.888889 0.503399 0.003044 N\n0.376389 0.280461 0.640424 N\n0.176537 0.056817 0.036169 N\n0.026598 0.616645 0.224771 N\n0.649846 0.183224 0.155137 N\n0.823463 0.556817 0.463831 N\n0.111111 0.003399 0.496956 N\n0.850154 0.816776 0.655137 N\n0.400547 0.716023 0.958789 N\n0.479329 0.448038 0.374996 O\n0.249418 0.940705 0.784970 O\n0.250582 0.059295 0.284970 O\n0.979329 0.051962 0.625004 O\n0.639291 0.302322 0.413926 O\n0.684811 0.398844 0.309532 O\n0.860709 0.697678 0.913926 O\n0.184811 0.101156 0.690468 O\n0.815189 0.601156 0.809532 O\n0.139291 0.197678 0.586074 O\n0.520671 0.948038 0.125004 O\n0.020671 0.551962 0.874996 O\n0.315189 0.898844 0.190468 O\n0.360709 0.802322 0.086074 O\n0.749418 0.559295 0.215030 O\n0.750582 0.440705 0.715030 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.4089928849065818,
"density_atomic": 0.07052036553304886,
"volume": 2325.5693410032395,
"volume_molar": 8.539576779671918,
"formula_full": "Ni4 H72 C16 S24 N32 O16",
"formula_reduced": "NiH18C4S6(N2O)4",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -933.69488404,
"energy_per_atom": -5.693261488048781,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -900.98688404,
"band_gap": 1.8271,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.848000Z",
"spacegroup": 19
},
{
"id": "mp-649470",
"created_at": "2022-09-04T14:44:53.298861Z",
"structure_string": "K12 Nd8 N36 O108\n1.0\n13.710116 0.000000 0.000000\n0.000000 13.710116 0.000000\n0.000000 0.000000 13.710116\nK Nd N O\n12 8 36 108\ndirect\n0.875000 0.811816 0.561816 K\n0.438184 0.375000 0.688184 K\n0.375000 0.688184 0.438184 K\n0.311816 0.938184 0.125000 K\n0.561816 0.875000 0.811816 K\n0.188184 0.061816 0.625000 K\n0.061816 0.625000 0.188184 K\n0.125000 0.311816 0.938184 K\n0.688184 0.438184 0.375000 K\n0.625000 0.188184 0.061816 K\n0.811816 0.561816 0.875000 K\n0.938184 0.125000 0.311816 K\n0.050108 0.449892 0.550108 Nd\n0.550108 0.050108 0.449892 Nd\n0.449892 0.550108 0.050108 Nd\n0.300108 0.300108 0.300108 Nd\n0.949892 0.949892 0.949892 Nd\n0.800108 0.199892 0.699892 Nd\n0.199892 0.699892 0.800108 Nd\n0.699892 0.800108 0.199892 Nd\n0.098635 0.086681 0.861156 N\n0.401365 0.913319 0.361156 N\n0.901365 0.586681 0.638844 N\n0.413319 0.138844 0.598635 N\n0.486154 0.763846 0.125000 N\n0.875000 0.986154 0.736154 N\n0.111156 0.836681 0.651365 N\n0.388844 0.163319 0.151365 N\n0.651365 0.111156 0.836681 N\n0.163319 0.151365 0.388844 N\n0.611156 0.663319 0.348635 N\n0.836681 0.651365 0.111156 N\n0.736154 0.875000 0.986154 N\n0.086681 0.861156 0.098635 N\n0.375000 0.513846 0.263846 N\n0.986154 0.736154 0.875000 N\n0.263846 0.375000 0.513846 N\n0.361156 0.401365 0.913319 N\n0.913319 0.361156 0.401365 N\n0.888844 0.336681 0.848635 N\n0.236154 0.625000 0.013846 N\n0.763846 0.125000 0.486154 N\n0.598635 0.413319 0.138844 N\n0.625000 0.013846 0.236154 N\n0.513846 0.263846 0.375000 N\n0.861156 0.098635 0.086681 N\n0.013846 0.236154 0.625000 N\n0.125000 0.486154 0.763846 N\n0.138844 0.598635 0.413319 N\n0.336681 0.848635 0.888844 N\n0.638844 0.901365 0.586681 N\n0.848635 0.888844 0.336681 N\n0.663319 0.348635 0.611156 N\n0.348635 0.611156 0.663319 N\n0.151365 0.388844 0.163319 N\n0.586681 0.638844 0.901365 N\n0.502563 0.675078 0.918822 O\n0.992548 0.153101 0.656906 O\n0.197216 0.375000 0.447216 O\n0.140403 0.197823 0.310998 O\n0.408029 0.572526 0.606287 O\n0.091971 0.427474 0.106287 O\n0.846899 0.156906 0.507452 O\n0.596899 0.242548 0.406906 O\n0.947823 0.609597 0.560998 O\n0.310998 0.140403 0.197823 O\n0.060998 0.552177 0.390403 O\n0.331178 0.574922 0.747437 O\n0.177474 0.658029 0.356287 O\n0.810998 0.359597 0.802177 O\n0.052177 0.109597 0.939002 O\n0.175078 0.581178 0.497437 O\n0.802177 0.810998 0.359597 O\n0.492548 0.346899 0.343094 O\n0.843094 0.007452 0.653101 O\n0.841971 0.643713 0.677474 O\n0.052784 0.802784 0.875000 O\n0.158029 0.143713 0.822526 O\n0.302784 0.625000 0.947216 O\n0.822526 0.158029 0.143713 O\n0.689002 0.640403 0.302177 O\n0.609597 0.560998 0.947823 O\n0.560998 0.947823 0.609597 O\n0.831178 0.925078 0.252563 O\n0.802784 0.875000 0.052784 O\n0.927474 0.393713 0.908029 O\n0.507452 0.846899 0.156906 O\n0.893713 0.591971 0.072526 O\n0.497437 0.175078 0.581178 O\n0.447216 0.197216 0.375000 O\n0.572526 0.606287 0.408029 O\n0.742548 0.093094 0.403101 O\n0.106287 0.091971 0.427474 O\n0.257452 0.593094 0.096899 O\n0.918822 0.502563 0.675078 O\n0.593094 0.096899 0.257452 O\n0.697823 0.189002 0.859597 O\n0.947216 0.302784 0.625000 O\n0.346899 0.343094 0.492548 O\n0.552784 0.697216 0.125000 O\n0.925078 0.252563 0.831178 O\n0.096899 0.257452 0.593094 O\n0.906906 0.903101 0.757452 O\n0.406906 0.596899 0.242548 O\n0.322526 0.341971 0.856287 O\n0.640403 0.302177 0.689002 O\n0.752563 0.668822 0.074922 O\n0.625000 0.947216 0.302784 O\n0.242548 0.406906 0.596899 O\n0.081178 0.002563 0.824922 O\n0.153101 0.656906 0.992548 O\n0.143713 0.822526 0.158029 O\n0.856287 0.322526 0.341971 O\n0.156906 0.507452 0.846899 O\n0.591971 0.072526 0.893713 O\n0.072526 0.893713 0.591971 O\n0.658029 0.356287 0.177474 O\n0.403101 0.742548 0.093094 O\n0.668822 0.074922 0.752563 O\n0.252563 0.831178 0.925078 O\n0.197823 0.310998 0.140403 O\n0.939002 0.052177 0.109597 O\n0.302177 0.689002 0.640403 O\n0.447823 0.890403 0.439002 O\n0.074922 0.752563 0.668822 O\n0.359597 0.802177 0.810998 O\n0.824922 0.081178 0.002563 O\n0.341971 0.856287 0.322526 O\n0.606287 0.408029 0.572526 O\n0.581178 0.497437 0.175078 O\n0.390403 0.060998 0.552177 O\n0.643713 0.677474 0.841971 O\n0.125000 0.552784 0.697216 O\n0.393713 0.908029 0.927474 O\n0.425078 0.247437 0.168822 O\n0.418822 0.997437 0.324922 O\n0.656906 0.992548 0.153101 O\n0.109597 0.939002 0.052177 O\n0.908029 0.927474 0.393713 O\n0.757452 0.906906 0.903101 O\n0.574922 0.747437 0.331178 O\n0.997437 0.324922 0.418822 O\n0.324922 0.418822 0.997437 O\n0.903101 0.757452 0.906906 O\n0.677474 0.841971 0.643713 O\n0.427474 0.106287 0.091971 O\n0.007452 0.653101 0.843094 O\n0.002563 0.824922 0.081178 O\n0.675078 0.918822 0.502563 O\n0.168822 0.425078 0.247437 O\n0.343094 0.492548 0.346899 O\n0.653101 0.843094 0.007452 O\n0.247437 0.168822 0.425078 O\n0.375000 0.447216 0.197216 O\n0.189002 0.859597 0.697823 O\n0.875000 0.052784 0.802784 O\n0.552177 0.390403 0.060998 O\n0.890403 0.439002 0.447823 O\n0.439002 0.447823 0.890403 O\n0.093094 0.403101 0.742548 O\n0.697216 0.125000 0.552784 O\n0.747437 0.331178 0.574922 O\n0.356287 0.177474 0.658029 O\n0.859597 0.697823 0.189002 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"Nd",
"N",
"O"
],
"chemical_system": "K-N-Nd-O",
"density": 2.484179574509619,
"density_atomic": 0.06363857701209999,
"volume": 2577.0532230602466,
"volume_molar": 9.463034911756393,
"formula_full": "K12 Nd8 N36 O108",
"formula_reduced": "K3Nd2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1126.97060767,
"energy_per_atom": -6.871771997987804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.77460767,
"band_gap": 3.3546,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.839000Z",
"spacegroup": 212
},
{
"id": "mp-667380",
"created_at": "2022-09-04T14:44:00.105525Z",
"structure_string": "Rb12 Nd8 N36 O108\n1.0\n13.918758 0.000000 0.000000\n0.000000 13.918758 0.000000\n0.000000 0.000000 13.918758\nRb Nd N O\n12 8 36 108\ndirect\n0.875000 0.804025 0.554025 Rb\n0.554025 0.875000 0.804025 Rb\n0.304025 0.945975 0.125000 Rb\n0.945975 0.125000 0.304025 Rb\n0.695975 0.445975 0.375000 Rb\n0.125000 0.304025 0.945975 Rb\n0.054025 0.625000 0.195975 Rb\n0.804025 0.554025 0.875000 Rb\n0.195975 0.054025 0.625000 Rb\n0.375000 0.695975 0.445975 Rb\n0.445975 0.375000 0.695975 Rb\n0.625000 0.195975 0.054025 Rb\n0.444398 0.555602 0.055602 Nd\n0.305602 0.305602 0.305602 Nd\n0.555602 0.055602 0.444398 Nd\n0.944398 0.944398 0.944398 Nd\n0.805602 0.194398 0.694398 Nd\n0.694398 0.805602 0.194398 Nd\n0.194398 0.694398 0.805602 Nd\n0.055602 0.444398 0.555602 Nd\n0.732808 0.875000 0.982808 N\n0.075850 0.861357 0.095349 N\n0.361357 0.404651 0.924150 N\n0.325850 0.845349 0.888643 N\n0.345349 0.611357 0.674150 N\n0.875000 0.982808 0.732808 N\n0.674150 0.345349 0.611357 N\n0.625000 0.017192 0.232808 N\n0.638643 0.904651 0.575850 N\n0.482808 0.767192 0.125000 N\n0.138643 0.595349 0.424150 N\n0.017192 0.232808 0.625000 N\n0.845349 0.888643 0.325850 N\n0.375000 0.517192 0.267192 N\n0.125000 0.482808 0.767192 N\n0.174150 0.154651 0.388643 N\n0.904651 0.575850 0.638643 N\n0.404651 0.924150 0.361357 N\n0.924150 0.361357 0.404651 N\n0.982808 0.732808 0.875000 N\n0.654651 0.111357 0.825850 N\n0.517192 0.267192 0.375000 N\n0.095349 0.075850 0.861357 N\n0.767192 0.125000 0.482808 N\n0.611357 0.674150 0.345349 N\n0.888643 0.325850 0.845349 N\n0.232808 0.625000 0.017192 N\n0.575850 0.638643 0.904651 N\n0.154651 0.388643 0.174150 N\n0.388643 0.174150 0.154651 N\n0.825850 0.654651 0.111357 N\n0.267192 0.375000 0.517192 N\n0.595349 0.424150 0.138643 N\n0.861357 0.095349 0.075850 N\n0.424150 0.138643 0.595349 N\n0.111357 0.825850 0.654651 N\n0.842784 0.630027 0.673535 O\n0.423535 0.119973 0.092784 O\n0.925290 0.243506 0.826917 O\n0.453750 0.899854 0.435519 O\n0.245245 0.403818 0.599828 O\n0.006494 0.324710 0.423083 O\n0.130027 0.826465 0.157216 O\n0.150172 0.653818 0.995245 O\n0.849828 0.153818 0.504755 O\n0.375000 0.451627 0.201627 O\n0.064481 0.546250 0.399854 O\n0.953750 0.600146 0.564481 O\n0.173083 0.425290 0.256494 O\n0.592784 0.076465 0.880027 O\n0.326917 0.574710 0.756494 O\n0.403818 0.599828 0.245245 O\n0.074710 0.743506 0.673083 O\n0.092784 0.423535 0.119973 O\n0.495245 0.349828 0.346182 O\n0.399854 0.064481 0.546250 O\n0.576465 0.619973 0.407216 O\n0.673083 0.074710 0.743506 O\n0.796250 0.814481 0.350146 O\n0.425290 0.256494 0.173083 O\n0.814481 0.350146 0.796250 O\n0.493506 0.675290 0.923083 O\n0.423083 0.006494 0.324710 O\n0.548373 0.701627 0.125000 O\n0.099828 0.254755 0.596182 O\n0.175290 0.576917 0.506494 O\n0.400172 0.745245 0.096182 O\n0.576917 0.506494 0.175290 O\n0.650172 0.846182 0.004755 O\n0.625000 0.951627 0.298373 O\n0.564481 0.953750 0.600146 O\n0.869973 0.326465 0.342784 O\n0.153818 0.504755 0.849828 O\n0.875000 0.048373 0.798373 O\n0.380027 0.907216 0.923535 O\n0.506494 0.175290 0.576917 O\n0.369973 0.173535 0.657216 O\n0.600146 0.564481 0.953750 O\n0.899854 0.435519 0.453750 O\n0.157216 0.130027 0.826465 O\n0.630027 0.673535 0.842784 O\n0.407216 0.576465 0.619973 O\n0.993506 0.824710 0.076917 O\n0.675290 0.923083 0.493506 O\n0.619973 0.407216 0.576465 O\n0.349828 0.346182 0.495245 O\n0.048373 0.798373 0.875000 O\n0.076917 0.993506 0.824710 O\n0.907216 0.923535 0.380027 O\n0.824710 0.076917 0.993506 O\n0.703750 0.185519 0.850146 O\n0.935519 0.046250 0.100146 O\n0.826465 0.157216 0.130027 O\n0.599828 0.245245 0.403818 O\n0.701627 0.125000 0.548373 O\n0.342784 0.869973 0.326465 O\n0.203750 0.314481 0.149854 O\n0.185519 0.850146 0.703750 O\n0.649854 0.296250 0.685519 O\n0.451627 0.201627 0.375000 O\n0.119973 0.092784 0.423535 O\n0.756494 0.326917 0.574710 O\n0.995245 0.150172 0.653818 O\n0.296250 0.685519 0.649854 O\n0.004755 0.650172 0.846182 O\n0.504755 0.849828 0.153818 O\n0.346182 0.495245 0.349828 O\n0.546250 0.399854 0.064481 O\n0.798373 0.875000 0.048373 O\n0.125000 0.548373 0.701627 O\n0.903818 0.900172 0.754755 O\n0.923083 0.493506 0.675290 O\n0.900172 0.754755 0.903818 O\n0.850146 0.703750 0.185519 O\n0.657216 0.369973 0.173535 O\n0.350146 0.796250 0.814481 O\n0.743506 0.673083 0.074710 O\n0.201627 0.375000 0.451627 O\n0.826917 0.925290 0.243506 O\n0.173535 0.657216 0.369973 O\n0.149854 0.203750 0.314481 O\n0.673535 0.842784 0.630027 O\n0.298373 0.625000 0.951627 O\n0.435519 0.453750 0.899854 O\n0.596182 0.099828 0.254755 O\n0.880027 0.592784 0.076465 O\n0.745245 0.096182 0.400172 O\n0.314481 0.149854 0.203750 O\n0.923535 0.380027 0.907216 O\n0.685519 0.649854 0.296250 O\n0.243506 0.826917 0.925290 O\n0.951627 0.298373 0.625000 O\n0.754755 0.903818 0.900172 O\n0.574710 0.756494 0.326917 O\n0.653818 0.995245 0.150172 O\n0.254755 0.596182 0.099828 O\n0.096182 0.400172 0.745245 O\n0.324710 0.423083 0.006494 O\n0.256494 0.173083 0.425290 O\n0.046250 0.100146 0.935519 O\n0.326465 0.342784 0.869973 O\n0.846182 0.004755 0.650172 O\n0.076465 0.880027 0.592784 O\n0.100146 0.935519 0.046250 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"N",
"O"
],
"chemical_system": "N-Nd-O-Rb",
"density": 2.7167906709607785,
"density_atomic": 0.060819437064497654,
"volume": 2696.506378809157,
"volume_molar": 9.901671325260137,
"formula_full": "Rb12 Nd8 N36 O108",
"formula_reduced": "Rb3Nd2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1125.56552327,
"energy_per_atom": -6.863204410182927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1051.36952327,
"band_gap": 3.3452,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.444000Z",
"spacegroup": 212
},
{
"id": "mp-850293",
"created_at": "2022-09-04T14:41:23.645450Z",
"structure_string": "Al8 H64 S12 O80\n1.0\n22.167699 0.000000 0.000000\n0.000000 7.400737 0.000000\n0.000000 0.245063 9.657422\nAl H S O\n8 64 12 80\ndirect\n0.851504 0.805915 0.951705 Al\n0.648496 0.805915 0.451705 Al\n0.396654 0.774977 0.997813 Al\n0.103346 0.774977 0.497813 Al\n0.896654 0.225023 0.502187 Al\n0.603346 0.225023 0.002187 Al\n0.351504 0.194085 0.548295 Al\n0.148496 0.194085 0.048295 Al\n0.261364 0.984708 0.607938 H\n0.044156 0.001819 0.646070 H\n0.238636 0.984708 0.107938 H\n0.455844 0.001819 0.146070 H\n0.421287 0.910513 0.540339 H\n0.139707 0.878317 0.951690 H\n0.078713 0.910513 0.040339 H\n0.360293 0.878317 0.451690 H\n0.738312 0.850347 0.996883 H\n0.761688 0.850347 0.496883 H\n0.997252 0.844012 0.599507 H\n0.502748 0.844012 0.099507 H\n0.614170 0.771164 0.699509 H\n0.966532 0.737254 0.990416 H\n0.885830 0.771164 0.199509 H\n0.533468 0.737254 0.490416 H\n0.306558 0.721081 0.830182 H\n0.193442 0.721081 0.330182 H\n0.675533 0.649377 0.695214 H\n0.824467 0.649377 0.195214 H\n0.944849 0.623393 0.858474 H\n0.555151 0.623393 0.358474 H\n0.777584 0.555636 0.861682 H\n0.325288 0.527833 0.907436 H\n0.722416 0.555636 0.361682 H\n0.174712 0.527833 0.407436 H\n0.930475 0.560769 0.517937 H\n0.043826 0.524027 0.625645 H\n0.569525 0.560769 0.017937 H\n0.456174 0.524027 0.125645 H\n0.820392 0.472135 0.981354 H\n0.320392 0.527865 0.518646 H\n0.679608 0.472135 0.481354 H\n0.179608 0.527865 0.018646 H\n0.543826 0.475973 0.874355 H\n0.430475 0.439231 0.982063 H\n0.956174 0.475973 0.374355 H\n0.069525 0.439231 0.482063 H\n0.825288 0.472167 0.592564 H\n0.277584 0.444364 0.638318 H\n0.674712 0.472167 0.092564 H\n0.222416 0.444364 0.138318 H\n0.444849 0.376607 0.641526 H\n0.055151 0.376607 0.141526 H\n0.175533 0.350623 0.804786 H\n0.324467 0.350623 0.304786 H\n0.806558 0.278919 0.669818 H\n0.693442 0.278919 0.169818 H\n0.466532 0.262746 0.509584 H\n0.114170 0.228836 0.800491 H\n0.033468 0.262746 0.009584 H\n0.385830 0.228836 0.300491 H\n0.497252 0.155988 0.900493 H\n0.002748 0.155988 0.400493 H\n0.238312 0.149653 0.503117 H\n0.261688 0.149653 0.003117 H\n0.639707 0.121683 0.548310 H\n0.921287 0.089487 0.959661 H\n0.860293 0.121683 0.048310 H\n0.578713 0.089487 0.459661 H\n0.544156 0.998181 0.853930 H\n0.761364 0.015292 0.892062 H\n0.955844 0.998181 0.353930 H\n0.738636 0.015292 0.392062 H\n0.864298 0.831771 0.619819 S\n0.635702 0.831771 0.119819 S\n0.489484 0.731232 0.737841 S\n0.010516 0.731232 0.237841 S\n0.197764 0.693004 0.751950 S\n0.302236 0.693004 0.251950 S\n0.697764 0.306996 0.748050 S\n0.802236 0.306996 0.248050 S\n0.989484 0.268768 0.762159 S\n0.510516 0.268768 0.262159 S\n0.364298 0.168229 0.880181 S\n0.135702 0.168229 0.380181 S\n0.359233 0.999722 0.967820 O\n0.140767 0.999722 0.467820 O\n0.113724 0.973224 0.993946 O\n0.386276 0.973224 0.493946 O\n0.773773 0.916391 0.958280 O\n0.726227 0.916391 0.458280 O\n0.853172 0.884540 0.764978 O\n0.040090 0.881802 0.599278 O\n0.646828 0.884540 0.264978 O\n0.459910 0.881802 0.099278 O\n0.440046 0.806668 0.824607 O\n0.252262 0.806115 0.725041 O\n0.548376 0.804716 0.786820 O\n0.059954 0.806668 0.324607 O\n0.247738 0.806115 0.225041 O\n0.478534 0.792551 0.591945 O\n0.951624 0.804716 0.286820 O\n0.021466 0.792551 0.091945 O\n0.146455 0.764164 0.668110 O\n0.924905 0.749158 0.607158 O\n0.353545 0.764164 0.168110 O\n0.651334 0.746388 0.644743 O\n0.575095 0.749158 0.107158 O\n0.848666 0.746388 0.144743 O\n0.930545 0.701697 0.933337 O\n0.179320 0.699744 0.900159 O\n0.816813 0.707450 0.572517 O\n0.569455 0.701697 0.433337 O\n0.320680 0.699744 0.400159 O\n0.683187 0.707450 0.072517 O\n0.334028 0.659371 0.899438 O\n0.165972 0.659371 0.399438 O\n0.816708 0.574304 0.911660 O\n0.683292 0.574304 0.411660 O\n0.067602 0.549703 0.539407 O\n0.491439 0.531052 0.748258 O\n0.432398 0.549703 0.039407 O\n0.008561 0.531052 0.248258 O\n0.211830 0.501623 0.717500 O\n0.711830 0.498377 0.782500 O\n0.288170 0.501623 0.217500 O\n0.788170 0.498377 0.282500 O\n0.991439 0.468948 0.751742 O\n0.567602 0.450297 0.960593 O\n0.508561 0.468948 0.251742 O\n0.932398 0.450297 0.460593 O\n0.316708 0.425696 0.588340 O\n0.183292 0.425696 0.088340 O\n0.834028 0.340629 0.600562 O\n0.665972 0.340629 0.100562 O\n0.316813 0.292550 0.927483 O\n0.679320 0.300256 0.599841 O\n0.430545 0.298303 0.566663 O\n0.183187 0.292550 0.427483 O\n0.820680 0.300256 0.099841 O\n0.069455 0.298303 0.066663 O\n0.151334 0.253612 0.855257 O\n0.424905 0.250842 0.892842 O\n0.348666 0.253612 0.355257 O\n0.646455 0.235836 0.831890 O\n0.075095 0.250842 0.392842 O\n0.853545 0.235836 0.331890 O\n0.978534 0.207449 0.908055 O\n0.048376 0.195284 0.713180 O\n0.521466 0.207449 0.408055 O\n0.752261 0.193885 0.774959 O\n0.940046 0.193332 0.675393 O\n0.451624 0.195284 0.213180 O\n0.747738 0.193885 0.274959 O\n0.559954 0.193332 0.175393 O\n0.540090 0.118198 0.900722 O\n0.353172 0.115460 0.735022 O\n0.959910 0.118198 0.400722 O\n0.146828 0.115460 0.235022 O\n0.273773 0.083609 0.541720 O\n0.226227 0.083609 0.041720 O\n0.613724 0.026776 0.506054 O\n0.886276 0.026776 0.006054 O\n0.859233 0.000278 0.532180 O\n0.640767 0.000278 0.032180 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-O-S",
"density": 2.0386025063643602,
"density_atomic": 0.10351113057614031,
"volume": 1584.370676729934,
"volume_molar": 5.817867823953732,
"formula_full": "Al8 H64 S12 O80",
"formula_reduced": "Al2H16S3O20",
"formula_anonymous": "A2B3C16D20",
"energy": -976.96899415,
"energy_per_atom": -5.957128013109756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -922.00899415,
"band_gap": 5.397799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.169000Z",
"spacegroup": 14
},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 Nd\n0.745840 0.245840 0.742520 Nd\n0.750000 0.750000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.754160 0.496679 0.500000 Nd\n0.750000 0.007048 0.257048 Nd\n0.003321 0.745840 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.496679 0.996679 0.742520 Nd\n0.492952 0.750000 0.742952 Nd\n0.507048 0.250000 0.257048 Nd\n0.779406 0.063769 0.500000 Se\n0.010741 0.281683 0.972030 Se\n0.279406 0.779406 0.715637 Se\n0.936231 0.436231 0.715637 Se\n0.961289 0.989259 0.270943 Se\n0.809653 0.781683 0.270943 Se\n0.218317 0.489259 0.027970 Se\n0.461289 0.190347 0.972030 Se\n0.720594 0.220594 0.284363 Se\n0.038711 0.010741 0.729057 Se\n0.190347 0.218317 0.729057 Se\n0.989259 0.718317 0.027970 Se\n0.436231 0.720594 0.500000 Se\n0.510741 0.538711 0.729057 Se\n0.489259 0.461289 0.270943 Se\n0.220594 0.936231 0.500000 Se\n0.309653 0.038711 0.027970 Se\n0.690347 0.961289 0.972030 Se\n0.538711 0.809653 0.027970 Se\n0.281683 0.309653 0.270943 Se\n0.718317 0.690347 0.729057 Se\n0.781683 0.510741 0.972030 Se\n0.563769 0.279406 0.500000 Se\n0.063769 0.563769 0.284363 Se\n0.815624 0.315624 0.977786 Cl\n0.423422 0.923422 0.500000 Cl\n0.422761 0.422761 0.000000 Cl\n0.837838 0.815624 0.500000 Cl\n0.576578 0.076578 0.500000 Cl\n0.690585 0.432579 0.273489 Cl\n0.432579 0.159090 0.741993 Cl\n0.162162 0.184376 0.500000 Cl\n0.577239 0.577239 0.000000 Cl\n0.922761 0.922761 0.000000 Cl\n0.662162 0.162162 0.977786 Cl\n0.076578 0.576578 0.500000 Cl\n0.184376 0.684376 0.022214 Cl\n0.417097 0.690585 0.258007 Cl\n0.917097 0.659090 0.726511 Cl\n0.077239 0.077239 0.000000 Cl\n0.567421 0.840910 0.258007 Cl\n0.840910 0.582903 0.273489 Cl\n0.582903 0.309415 0.741993 Cl\n0.340910 0.067421 0.258007 Cl\n0.190585 0.917097 0.258007 Cl\n0.659090 0.932579 0.741993 Cl\n0.315624 0.337838 0.500000 Cl\n0.932579 0.190585 0.273489 Cl\n0.082903 0.340910 0.273489 Cl\n0.923422 0.423422 0.500000 Cl\n0.337838 0.837838 0.022214 Cl\n0.809415 0.082903 0.741993 Cl\n0.309415 0.567421 0.726511 Cl\n0.067421 0.809415 0.726511 Cl\n0.159090 0.417097 0.726511 Cl\n0.684376 0.662162 0.500000 Cl\n0.923084 0.594005 0.912765 O\n0.440992 0.063143 0.869586 O\n0.063857 0.683209 0.376229 O\n0.071405 0.693557 0.130414 O\n0.489682 0.818760 0.912765 O\n0.683209 0.306980 0.619352 O\n0.337982 0.175925 0.913055 O\n0.405995 0.318760 0.329079 O\n0.575074 0.662018 0.837943 O\n0.175925 0.262869 0.837943 O\n0.312372 0.936143 0.619352 O\n0.405292 0.625582 0.500000 O\n0.806443 0.428595 0.869586 O\n0.063143 0.193557 0.622152 O\n0.559008 0.936857 0.130414 O\n0.905995 0.576916 0.087235 O\n0.262869 0.424926 0.086945 O\n0.187628 0.806980 0.623771 O\n0.237131 0.324075 0.162057 O\n0.625582 0.125582 0.220290 O\n0.662018 0.824075 0.086945 O\n0.594005 0.681240 0.670921 O\n0.075074 0.237131 0.913055 O\n0.436143 0.812372 0.619352 O\n0.737131 0.575074 0.913055 O\n0.510318 0.181240 0.087235 O\n0.316791 0.693020 0.380648 O\n0.874418 0.094708 0.500000 O\n0.837982 0.924926 0.162057 O\n0.076916 0.405995 0.087235 O\n0.576916 0.489682 0.670921 O\n0.693557 0.563143 0.622152 O\n0.594708 0.374418 0.500000 O\n0.928595 0.306443 0.869586 O\n0.094005 0.423084 0.912765 O\n0.306443 0.436857 0.377848 O\n0.693020 0.312372 0.376229 O\n0.424926 0.337982 0.162057 O\n0.936143 0.316791 0.623771 O\n0.675925 0.837982 0.913055 O\n0.094708 0.594708 0.220290 O\n0.436857 0.059008 0.130414 O\n0.193557 0.571405 0.130414 O\n0.905292 0.405292 0.779710 O\n0.318760 0.989682 0.912765 O\n0.681240 0.010318 0.087235 O\n0.818760 0.905995 0.329079 O\n0.936857 0.806443 0.377848 O\n0.762869 0.675925 0.837943 O\n0.687628 0.063857 0.380648 O\n0.816791 0.436143 0.623771 O\n0.324075 0.162018 0.086945 O\n0.563857 0.187628 0.380648 O\n0.306980 0.687628 0.623771 O\n0.183209 0.563857 0.376229 O\n0.940992 0.071405 0.377848 O\n0.563143 0.940992 0.869586 O\n0.571405 0.440992 0.377848 O\n0.824075 0.737131 0.162057 O\n0.125582 0.905292 0.500000 O\n0.812372 0.193020 0.376229 O\n0.193020 0.816791 0.380648 O\n0.806980 0.183209 0.619352 O\n0.374418 0.874418 0.779710 O\n0.010318 0.923084 0.329079 O\n0.428595 0.559008 0.622152 O\n0.181240 0.094005 0.670921 O\n0.059008 0.928595 0.622152 O\n0.989682 0.076916 0.670921 O\n0.924926 0.762869 0.086945 O\n0.162018 0.075074 0.837943 O\n0.423084 0.510318 0.329079 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Li-Nd-O-Rb-Se",
"density": 4.318224077698107,
"density_atomic": 0.0508059758539529,
"volume": 3227.9667350831955,
"volume_molar": 11.853213443456484,
"formula_full": "Rb12 Li2 Nd22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiNd11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1010.28203955,
"energy_per_atom": -6.160256338719512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -941.17003955,
"band_gap": 3.2922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0072751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.731000Z",
"spacegroup": 140
},
{
"id": "mp-761853",
"created_at": "2022-09-04T14:42:53.266677Z",
"structure_string": "Na12 P4 H88 S12 O48\n1.0\n9.534222 0.000000 0.000000\n0.000000 12.990383 0.000000\n0.000000 0.000000 14.282645\nNa P H S O\n12 4 88 12 48\ndirect\n0.014696 0.990790 0.399352 Na\n0.993674 0.207837 0.766962 Na\n0.006745 0.236682 0.461137 Na\n0.506745 0.263318 0.961137 Na\n0.493674 0.292163 0.266962 Na\n0.514696 0.509210 0.899352 Na\n0.485304 0.490790 0.399352 Na\n0.506326 0.707837 0.766962 Na\n0.493255 0.736682 0.461137 Na\n0.993255 0.763318 0.961137 Na\n0.006326 0.792163 0.266962 Na\n0.985304 0.009210 0.899352 Na\n0.475236 0.088335 0.597591 P\n0.975236 0.411665 0.097591 P\n0.024764 0.588335 0.597591 P\n0.524764 0.911665 0.097591 P\n0.855368 0.996571 0.209145 H\n0.009252 0.033991 0.183875 H\n0.371768 0.061660 0.962692 H\n0.741335 0.076632 0.760455 H\n0.094165 0.079877 0.584037 H\n0.452064 0.082121 0.292392 H\n0.224960 0.078817 0.516262 H\n0.767904 0.100157 0.449305 H\n0.386792 0.091923 0.854180 H\n0.664883 0.080485 0.011455 H\n0.122058 0.121635 0.300871 H\n0.738076 0.118454 0.867220 H\n0.196843 0.153480 0.918106 H\n0.784747 0.150212 0.347541 H\n0.401210 0.114572 0.392276 H\n0.676036 0.139574 0.211667 H\n0.348079 0.176729 0.109894 H\n0.769732 0.177710 0.026597 H\n0.171798 0.228699 0.279157 H\n0.065237 0.203724 0.971546 H\n0.795294 0.208097 0.605935 H\n0.788841 0.228157 0.200720 H\n0.288841 0.271843 0.700720 H\n0.295294 0.291903 0.105935 H\n0.565237 0.296276 0.471546 H\n0.671798 0.271301 0.779157 H\n0.269732 0.322290 0.526597 H\n0.848079 0.323271 0.609894 H\n0.176036 0.360426 0.711667 H\n0.901210 0.385428 0.892276 H\n0.284747 0.349788 0.847541 H\n0.696843 0.346520 0.418106 H\n0.238076 0.381546 0.367220 H\n0.622058 0.378365 0.800871 H\n0.164883 0.419515 0.511455 H\n0.886792 0.408077 0.354180 H\n0.267904 0.399843 0.949305 H\n0.724960 0.421183 0.016262 H\n0.952064 0.417879 0.792392 H\n0.594165 0.420123 0.084037 H\n0.241335 0.423368 0.260455 H\n0.871768 0.438340 0.462692 H\n0.509252 0.466009 0.683875 H\n0.355368 0.503429 0.709145 H\n0.644632 0.496571 0.209145 H\n0.490748 0.533991 0.183875 H\n0.128232 0.561660 0.962692 H\n0.758665 0.576632 0.760455 H\n0.405835 0.579877 0.584037 H\n0.047936 0.582121 0.292392 H\n0.275040 0.578817 0.516262 H\n0.732096 0.600157 0.449305 H\n0.113208 0.591923 0.854180 H\n0.835117 0.580485 0.011455 H\n0.377942 0.621635 0.300871 H\n0.761924 0.618454 0.867220 H\n0.303157 0.653480 0.918106 H\n0.715253 0.650212 0.347541 H\n0.098790 0.614572 0.392276 H\n0.823964 0.639574 0.211667 H\n0.151921 0.676729 0.109894 H\n0.730268 0.677710 0.026597 H\n0.328202 0.728699 0.279157 H\n0.434763 0.703724 0.971546 H\n0.704706 0.708097 0.605935 H\n0.711159 0.728157 0.200720 H\n0.211159 0.771843 0.700720 H\n0.204706 0.791903 0.105935 H\n0.934763 0.796276 0.471546 H\n0.828202 0.771301 0.779157 H\n0.230268 0.822290 0.526597 H\n0.651921 0.823271 0.609894 H\n0.323964 0.860426 0.711667 H\n0.598790 0.885428 0.892276 H\n0.215253 0.849788 0.847541 H\n0.803157 0.846520 0.418106 H\n0.261924 0.881546 0.367220 H\n0.877942 0.878365 0.800871 H\n0.335117 0.919515 0.511455 H\n0.613208 0.908077 0.354180 H\n0.232096 0.899843 0.949305 H\n0.775040 0.921183 0.016262 H\n0.547936 0.917879 0.792392 H\n0.905835 0.920123 0.084037 H\n0.258665 0.923368 0.260455 H\n0.628232 0.938340 0.462692 H\n0.990748 0.966009 0.683875 H\n0.144632 0.003429 0.709145 H\n0.383822 0.023504 0.715874 S\n0.682046 0.039968 0.591931 S\n0.967920 0.254276 0.103320 S\n0.467920 0.245724 0.603320 S\n0.182046 0.460032 0.091931 S\n0.883822 0.476496 0.215874 S\n0.116178 0.523504 0.715874 S\n0.817954 0.539968 0.591931 S\n0.532080 0.754276 0.103320 S\n0.032080 0.745724 0.603320 S\n0.317954 0.960032 0.091931 S\n0.616178 0.976496 0.215874 S\n0.043928 0.023485 0.710307 O\n0.394165 0.048368 0.510480 O\n0.119849 0.086771 0.517783 O\n0.799319 0.099317 0.813804 O\n0.369905 0.120034 0.918257 O\n0.836659 0.117202 0.399902 O\n0.400827 0.136619 0.325745 O\n0.092620 0.161836 0.916349 O\n0.692448 0.150056 0.988060 O\n0.095886 0.192955 0.311414 O\n0.708077 0.205421 0.239853 O\n0.379670 0.248171 0.114028 O\n0.879670 0.251829 0.614028 O\n0.208077 0.294579 0.739853 O\n0.595886 0.307045 0.811414 O\n0.192448 0.349944 0.488060 O\n0.592620 0.338164 0.416349 O\n0.900827 0.363381 0.825745 O\n0.336659 0.382798 0.899902 O\n0.869905 0.379966 0.418257 O\n0.299319 0.400683 0.313804 O\n0.619849 0.413229 0.017783 O\n0.894165 0.451632 0.010480 O\n0.543928 0.476515 0.210307 O\n0.456072 0.523485 0.710307 O\n0.105835 0.548368 0.510480 O\n0.380151 0.586771 0.517783 O\n0.700681 0.599317 0.813804 O\n0.130095 0.620034 0.918257 O\n0.663341 0.617202 0.399902 O\n0.099173 0.636619 0.325745 O\n0.407380 0.661836 0.916349 O\n0.807552 0.650056 0.988060 O\n0.404114 0.692955 0.311414 O\n0.791923 0.705421 0.239853 O\n0.120330 0.748171 0.114028 O\n0.620330 0.751829 0.614028 O\n0.291923 0.794579 0.739853 O\n0.904114 0.807045 0.811414 O\n0.307552 0.849944 0.488060 O\n0.907380 0.838164 0.416349 O\n0.599173 0.863381 0.825745 O\n0.163341 0.882798 0.899902 O\n0.630095 0.879966 0.418257 O\n0.200681 0.900683 0.313804 O\n0.880151 0.913229 0.017783 O\n0.605835 0.951632 0.010480 O\n0.956072 0.976515 0.210307 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S",
"density": 1.5406380602125087,
"density_atomic": 0.09271030086995641,
"volume": 1768.95122182853,
"volume_molar": 6.4956544240398735,
"formula_full": "Na12 P4 H88 S12 O48",
"formula_reduced": "Na3PH22(SO4)3",
"formula_anonymous": "AB3C3D12E22",
"energy": -833.3828875900001,
"energy_per_atom": -5.0816029731097565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -794.3708875900002,
"band_gap": 3.1109,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.446000Z",
"spacegroup": 33
},
{
"id": "mp-720721",
"created_at": "2022-09-04T14:45:52.707346Z",
"structure_string": "Si4 H72 C16 N32 O16 F24\n1.0\n9.343024 0.000000 0.000000\n0.000000 9.343024 0.000000\n0.000000 0.000000 17.990728\nSi H C N O F\n4 72 16 32 16 24\ndirect\n0.678393 0.321607 0.750000 Si\n0.321607 0.678393 0.250000 Si\n0.821607 0.821607 0.500000 Si\n0.178393 0.178393 0.000000 Si\n0.664444 0.335556 0.250000 H\n0.335556 0.664444 0.750000 H\n0.835556 0.835556 0.000000 H\n0.164444 0.164444 0.500000 H\n0.917522 0.082478 0.250000 H\n0.082478 0.917522 0.750000 H\n0.582478 0.582478 0.000000 H\n0.417522 0.417522 0.500000 H\n0.845124 0.423559 0.586127 H\n0.154876 0.576442 0.086127 H\n0.923558 0.654876 0.336127 H\n0.076441 0.345124 0.836127 H\n0.576442 0.154876 0.913873 H\n0.423559 0.845124 0.413873 H\n0.654876 0.923558 0.663873 H\n0.345124 0.076441 0.163873 H\n0.922427 0.473929 0.502793 H\n0.077573 0.526071 0.002793 H\n0.973929 0.577573 0.252793 H\n0.026071 0.422427 0.752793 H\n0.526071 0.077573 0.997207 H\n0.473929 0.922427 0.497207 H\n0.577573 0.973929 0.747207 H\n0.422427 0.026071 0.247207 H\n0.888915 0.199975 0.636251 H\n0.111085 0.800025 0.136251 H\n0.699975 0.611085 0.386251 H\n0.300025 0.388915 0.886251 H\n0.800025 0.111085 0.863749 H\n0.199975 0.888915 0.363749 H\n0.611085 0.699975 0.613749 H\n0.388915 0.300025 0.113749 H\n0.014259 0.085429 0.595517 H\n0.985741 0.914571 0.095517 H\n0.585429 0.485741 0.345517 H\n0.414571 0.514259 0.845517 H\n0.914571 0.985741 0.904483 H\n0.085429 0.014259 0.404483 H\n0.485741 0.585429 0.654483 H\n0.514259 0.414571 0.154483 H\n0.706621 0.099923 0.436093 H\n0.293379 0.900077 0.936093 H\n0.599923 0.793379 0.186093 H\n0.400077 0.206621 0.686093 H\n0.900077 0.293379 0.063907 H\n0.099923 0.706621 0.563907 H\n0.793379 0.599923 0.813907 H\n0.206621 0.400077 0.313907 H\n0.614729 0.197109 0.366850 H\n0.385271 0.802891 0.866850 H\n0.697109 0.885271 0.116850 H\n0.302891 0.114729 0.616850 H\n0.802891 0.385271 0.133150 H\n0.197109 0.614729 0.633150 H\n0.885271 0.697109 0.883150 H\n0.114729 0.302891 0.383150 H\n0.661292 0.154007 0.560745 H\n0.338708 0.845993 0.060745 H\n0.654007 0.838708 0.310745 H\n0.345993 0.161292 0.810745 H\n0.845993 0.338708 0.939255 H\n0.154007 0.661292 0.439255 H\n0.838708 0.654007 0.689255 H\n0.161292 0.345993 0.189255 H\n0.548597 0.294634 0.585271 H\n0.451403 0.705366 0.085271 H\n0.794634 0.951403 0.335271 H\n0.205366 0.048597 0.835271 H\n0.705366 0.451403 0.914729 H\n0.294634 0.548597 0.414729 H\n0.951403 0.794634 0.664729 H\n0.048597 0.205366 0.164729 H\n0.985570 0.277390 0.541910 C\n0.014430 0.722610 0.041910 C\n0.777390 0.514430 0.291910 C\n0.222610 0.485570 0.791910 C\n0.722610 0.014430 0.958090 C\n0.277390 0.985570 0.458090 C\n0.514430 0.777390 0.708090 C\n0.485570 0.222610 0.208090 C\n0.567834 0.256933 0.472734 C\n0.432166 0.743067 0.972734 C\n0.756933 0.932166 0.222734 C\n0.243067 0.067834 0.722734 C\n0.743067 0.432166 0.027266 C\n0.256933 0.567834 0.527266 C\n0.932166 0.756933 0.777266 C\n0.067834 0.243067 0.277266 C\n0.907170 0.397596 0.541904 N\n0.092830 0.602404 0.041904 N\n0.897596 0.592830 0.291904 N\n0.102404 0.407170 0.791904 N\n0.602404 0.092830 0.958096 N\n0.397596 0.907170 0.458096 N\n0.592830 0.897596 0.708096 N\n0.407170 0.102404 0.208096 N\n0.966334 0.183149 0.596805 N\n0.033666 0.816851 0.096805 N\n0.683149 0.533666 0.346805 N\n0.316851 0.466334 0.846805 N\n0.816851 0.033666 0.903195 N\n0.183149 0.966334 0.403195 N\n0.533666 0.683149 0.653195 N\n0.466334 0.316851 0.153195 N\n0.636539 0.178870 0.421584 N\n0.363461 0.821130 0.921584 N\n0.678870 0.863461 0.171584 N\n0.321130 0.136539 0.671584 N\n0.821130 0.363461 0.078416 N\n0.178870 0.636539 0.578416 N\n0.863461 0.678870 0.828416 N\n0.136539 0.321130 0.328416 N\n0.590442 0.230708 0.545009 N\n0.409558 0.769292 0.045009 N\n0.730708 0.909558 0.295009 N\n0.269292 0.090442 0.795009 N\n0.769292 0.409558 0.954991 N\n0.230708 0.590442 0.454991 N\n0.909558 0.730708 0.704991 N\n0.090442 0.269292 0.204991 N\n0.077614 0.257333 0.488910 O\n0.922386 0.742667 0.988910 O\n0.757333 0.422386 0.238910 O\n0.242667 0.577614 0.738910 O\n0.742667 0.922386 0.011090 O\n0.257333 0.077614 0.511090 O\n0.422386 0.757333 0.761090 O\n0.577614 0.242667 0.261090 O\n0.480611 0.355885 0.450901 O\n0.519389 0.644115 0.950901 O\n0.855885 0.019389 0.200901 O\n0.144115 0.980611 0.700901 O\n0.644115 0.519389 0.049099 O\n0.355885 0.480611 0.549099 O\n0.019389 0.855885 0.799099 O\n0.980611 0.144115 0.299099 O\n0.535153 0.362526 0.693266 F\n0.464847 0.637474 0.193266 F\n0.862526 0.964847 0.443266 F\n0.137474 0.035153 0.943266 F\n0.637474 0.464847 0.806734 F\n0.362526 0.535153 0.306734 F\n0.964847 0.862526 0.556734 F\n0.035153 0.137474 0.056734 F\n0.789498 0.431630 0.697920 F\n0.210502 0.568370 0.197920 F\n0.931630 0.710502 0.447920 F\n0.068370 0.289498 0.947920 F\n0.568370 0.210502 0.802080 F\n0.431630 0.789498 0.302080 F\n0.710502 0.931630 0.552080 F\n0.289498 0.068370 0.052080 F\n0.721015 0.180689 0.692989 F\n0.278985 0.819311 0.192989 F\n0.680689 0.778985 0.442989 F\n0.319311 0.221015 0.942989 F\n0.819311 0.278985 0.807011 F\n0.180689 0.721015 0.307011 F\n0.778985 0.680689 0.557011 F\n0.221015 0.319311 0.057011 F\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.625437653571915,
"density_atomic": 0.10442877453095352,
"volume": 1570.4483820346766,
"volume_molar": 5.766744642028706,
"formula_full": "Si4 H72 C16 N32 O16 F24",
"formula_reduced": "SiH18C4N8(O2F3)2",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -1001.31556051,
"energy_per_atom": -6.105582686036585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -967.68356051,
"band_gap": 5.474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0505147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.285000Z",
"spacegroup": 92
},
{
"id": "mp-1196243",
"created_at": "2022-09-04T14:48:28.053021Z",
"structure_string": "B32 P4 H96 Rh4 C28\n1.0\n11.159240 0.000000 0.000000\n3.273083 12.145172 0.000000\n5.185670 4.073886 12.251946\nB P H Rh C\n32 4 96 4 28\ndirect\n0.406337 0.256463 0.813467 B\n0.593663 0.743537 0.186533 B\n0.513761 0.186665 0.917108 B\n0.486239 0.813335 0.082892 B\n0.453468 0.318212 0.956976 B\n0.546532 0.681788 0.043024 B\n0.356452 0.379681 0.863569 B\n0.643548 0.620319 0.136431 B\n0.613563 0.297288 0.868767 B\n0.386437 0.702712 0.131233 B\n0.505059 0.431854 0.831994 B\n0.494941 0.568146 0.168006 B\n0.473427 0.388612 0.732244 B\n0.526573 0.611388 0.267756 B\n0.630990 0.386962 0.733862 B\n0.369010 0.613038 0.266138 B\n0.023806 0.133847 0.813318 B\n0.976194 0.866153 0.186682 B\n0.854228 0.060865 0.893014 B\n0.145772 0.939135 0.106986 B\n0.924913 0.965342 0.807288 B\n0.075087 0.034658 0.192712 B\n0.074628 0.031153 0.737929 B\n0.925372 0.968847 0.262071 B\n0.803176 0.084638 0.779013 B\n0.196824 0.915362 0.220987 B\n0.954454 0.064377 0.671540 B\n0.045546 0.935623 0.328460 B\n0.022241 0.180540 0.675651 B\n0.977759 0.819460 0.324349 B\n0.865492 0.197853 0.665441 B\n0.134508 0.802147 0.334559 B\n0.567883 0.165579 0.614747 P\n0.432117 0.834421 0.385253 P\n0.925013 0.395435 0.810797 P\n0.074987 0.604565 0.189203 P\n0.283756 0.204975 0.004161 H\n0.716244 0.795025 0.995839 H\n0.336842 0.218146 0.790485 H\n0.663158 0.781854 0.209515 H\n0.540256 0.090025 0.971847 H\n0.459744 0.909975 0.028153 H\n0.432428 0.329187 0.043645 H\n0.567572 0.670813 0.956355 H\n0.254783 0.442393 0.874073 H\n0.745217 0.557607 0.125927 H\n0.700220 0.277431 0.914650 H\n0.299780 0.722569 0.085350 H\n0.504535 0.527438 0.831676 H\n0.495465 0.472562 0.168324 H\n0.447146 0.451349 0.650841 H\n0.552854 0.548651 0.349159 H\n0.715199 0.440188 0.663055 H\n0.284801 0.559812 0.336945 H\n0.670921 0.075246 0.473543 H\n0.329079 0.924754 0.526457 H\n0.778930 0.063469 0.544161 H\n0.221070 0.936531 0.455839 H\n0.804575 0.278025 0.442371 H\n0.195425 0.721975 0.557629 H\n0.856308 0.191698 0.354812 H\n0.143692 0.808302 0.645188 H\n0.704318 0.283296 0.366646 H\n0.295682 0.716704 0.633354 H\n0.458587 0.024526 0.615992 H\n0.541413 0.975474 0.384008 H\n0.387822 0.061925 0.737562 H\n0.612178 0.938075 0.262438 H\n0.570149 0.933648 0.810093 H\n0.429851 0.066352 0.189907 H\n0.495788 0.853986 0.772348 H\n0.504212 0.146014 0.227652 H\n0.648651 0.899787 0.686001 H\n0.351349 0.100213 0.313999 H\n0.507552 0.354084 0.498107 H\n0.492448 0.645916 0.501893 H\n0.371037 0.296599 0.602479 H\n0.628963 0.703401 0.397521 H\n0.365770 0.171539 0.499772 H\n0.634230 0.828461 0.500228 H\n0.370084 0.317588 0.414629 H\n0.629916 0.682412 0.585371 H\n0.513033 0.216434 0.397449 H\n0.486967 0.783566 0.602551 H\n0.045620 0.936509 0.929170 H\n0.954380 0.063491 0.070830 H\n0.096012 0.162495 0.841816 H\n0.903988 0.837505 0.158184 H\n0.783806 0.039387 0.985230 H\n0.216194 0.960613 0.014770 H\n0.911571 0.866684 0.829246 H\n0.088429 0.133316 0.170754 H\n0.182308 0.984949 0.703740 H\n0.817692 0.015051 0.296260 H\n0.692328 0.061391 0.795249 H\n0.307672 0.938609 0.204751 H\n0.973344 0.032209 0.595600 H\n0.026656 0.967791 0.404400 H\n0.097630 0.240982 0.601792 H\n0.902370 0.759018 0.398208 H\n0.816456 0.267331 0.597189 H\n0.183544 0.732669 0.402811 H\n0.153485 0.347292 0.726906 H\n0.846515 0.652708 0.273094 H\n0.118706 0.483105 0.747824 H\n0.881294 0.516895 0.252176 H\n0.033591 0.576559 0.585451 H\n0.966409 0.423441 0.414549 H\n0.193536 0.503395 0.546578 H\n0.806464 0.496605 0.453422 H\n0.058465 0.439048 0.567267 H\n0.941535 0.560952 0.432733 H\n0.987231 0.428521 0.943530 H\n0.012769 0.571479 0.056470 H\n0.027112 0.281511 0.949008 H\n0.972888 0.718489 0.050992 H\n0.792008 0.249870 0.049871 H\n0.207992 0.750130 0.950129 H\n0.850429 0.307433 0.119583 H\n0.149571 0.692567 0.880417 H\n0.747040 0.398670 0.041256 H\n0.252960 0.601330 0.958744 H\n0.725376 0.522661 0.854922 H\n0.274624 0.477339 0.145078 H\n0.807516 0.563755 0.714589 H\n0.192484 0.436245 0.285411 H\n0.968019 0.652480 0.744258 H\n0.031981 0.347520 0.255742 H\n0.804642 0.714879 0.791176 H\n0.195358 0.285121 0.208824 H\n0.881398 0.612979 0.886279 H\n0.118602 0.387021 0.113721 H\n0.619739 0.221744 0.739179 Rh\n0.380261 0.778256 0.260821 Rh\n0.841510 0.248102 0.797004 Rh\n0.158490 0.751898 0.202996 Rh\n0.365640 0.245830 0.940838 C\n0.634360 0.754170 0.059162 C\n0.707201 0.124333 0.505431 C\n0.292799 0.875667 0.494569 C\n0.771086 0.225525 0.412288 C\n0.228914 0.774475 0.587712 C\n0.481295 0.037175 0.681142 C\n0.518705 0.962825 0.318858 C\n0.553780 0.925374 0.740368 C\n0.446220 0.074626 0.259632 C\n0.459985 0.275317 0.540168 C\n0.540015 0.724683 0.459832 C\n0.426110 0.242073 0.458985 C\n0.573890 0.757927 0.541015 C\n0.001366 0.998749 0.868209 C\n0.998634 0.001251 0.131791 C\n0.087193 0.429601 0.717133 C\n0.912807 0.570399 0.282867 C\n0.092764 0.490564 0.597702 C\n0.907236 0.509436 0.402298 C\n0.948526 0.355435 0.945339 C\n0.051474 0.644565 0.054661 C\n0.827441 0.326521 0.043990 C\n0.172559 0.673479 0.956010 C\n0.821740 0.537987 0.794856 C\n0.178260 0.462013 0.205144 C\n0.872746 0.634051 0.804774 C\n0.127254 0.365949 0.195226 C\n",
"nsites": 164,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Rh",
"C"
],
"chemical_system": "B-C-H-P-Rh",
"density": 1.3145482493824159,
"density_atomic": 0.09876441289052688,
"volume": 1660.5171356790424,
"volume_molar": 6.097480442348299,
"formula_full": "B32 P4 H96 Rh4 C28",
"formula_reduced": "B8PH24RhC7",
"formula_anonymous": "ABC7D8E24",
"energy": -873.38484995,
"energy_per_atom": -5.325517377743902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -873.38484995,
"band_gap": 1.6749999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.6278165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:21.470000Z",
"spacegroup": 2
},
{
"id": "mp-707782",
"created_at": "2022-09-04T14:41:28.961605Z",
"structure_string": "K24 Zr12 H32 O48 F48\n1.0\n11.048143 0.000000 0.000000\n0.000000 13.967678 0.000000\n0.000000 0.000000 14.726268\nK Zr H O F\n24 12 32 48 48\ndirect\n0.132701 0.458094 0.891511 K\n0.367299 0.041906 0.391511 K\n0.867299 0.958094 0.108489 K\n0.632701 0.541906 0.608489 K\n0.867299 0.541906 0.108489 K\n0.632701 0.958094 0.608489 K\n0.132701 0.041906 0.891511 K\n0.367299 0.458094 0.391511 K\n0.431432 0.895573 0.822636 K\n0.068568 0.604427 0.322636 K\n0.568568 0.395573 0.177364 K\n0.931432 0.104427 0.677364 K\n0.568568 0.104427 0.177364 K\n0.931432 0.395573 0.677364 K\n0.431432 0.604427 0.822636 K\n0.068568 0.895573 0.322636 K\n0.189541 0.880322 0.611628 K\n0.310459 0.619678 0.111628 K\n0.810459 0.380322 0.388372 K\n0.689541 0.119678 0.888372 K\n0.810459 0.119678 0.388372 K\n0.689541 0.380322 0.888372 K\n0.189541 0.619678 0.611628 K\n0.310459 0.880322 0.111628 K\n0.630974 0.250000 0.596250 Zr\n0.869026 0.250000 0.096250 Zr\n0.369026 0.750000 0.403750 Zr\n0.130974 0.750000 0.903750 Zr\n0.333593 0.109768 0.663795 Zr\n0.166407 0.390232 0.163795 Zr\n0.666407 0.609768 0.336205 Zr\n0.833593 0.890232 0.836205 Zr\n0.666407 0.890232 0.336205 Zr\n0.833593 0.609768 0.836205 Zr\n0.333593 0.390232 0.663795 Zr\n0.166407 0.109768 0.163795 Zr\n0.173144 0.250000 0.801693 H\n0.326856 0.250000 0.301693 H\n0.826856 0.750000 0.198307 H\n0.673144 0.750000 0.698307 H\n0.947561 0.250000 0.865473 H\n0.552439 0.250000 0.365473 H\n0.052439 0.750000 0.134527 H\n0.447561 0.750000 0.634527 H\n0.410389 0.065161 0.999386 H\n0.089611 0.434839 0.499386 H\n0.589611 0.565161 0.000614 H\n0.910389 0.934839 0.500614 H\n0.589611 0.934839 0.000614 H\n0.910389 0.565161 0.500614 H\n0.410389 0.434839 0.999386 H\n0.089611 0.065161 0.499386 H\n0.437368 0.193832 0.853465 H\n0.062632 0.306168 0.353465 H\n0.562632 0.693832 0.146535 H\n0.937368 0.806168 0.646535 H\n0.562632 0.806168 0.146535 H\n0.937368 0.693832 0.646535 H\n0.437368 0.306168 0.853465 H\n0.062632 0.193832 0.353465 H\n0.479311 0.250000 0.000681 H\n0.020689 0.250000 0.500681 H\n0.520689 0.750000 0.999319 H\n0.979311 0.750000 0.499319 H\n0.108512 0.250000 0.584295 H\n0.391488 0.250000 0.084295 H\n0.891488 0.750000 0.415705 H\n0.608512 0.750000 0.915705 H\n0.488626 0.139160 0.572161 O\n0.011374 0.360840 0.072161 O\n0.511374 0.639160 0.427839 O\n0.988626 0.860840 0.927839 O\n0.511374 0.860840 0.427839 O\n0.988626 0.639160 0.927839 O\n0.488626 0.360840 0.572161 O\n0.011374 0.139160 0.072161 O\n0.526320 0.141120 0.670848 O\n0.973680 0.358880 0.170848 O\n0.473680 0.641120 0.329152 O\n0.026320 0.858880 0.829152 O\n0.473680 0.858880 0.329152 O\n0.026320 0.641120 0.829152 O\n0.526320 0.358880 0.670848 O\n0.973680 0.141120 0.170848 O\n0.283537 0.250000 0.721910 O\n0.216463 0.250000 0.221910 O\n0.716463 0.750000 0.278090 O\n0.783537 0.750000 0.778090 O\n0.258433 0.250000 0.621704 O\n0.241567 0.250000 0.121704 O\n0.741567 0.750000 0.378296 O\n0.758433 0.750000 0.878296 O\n0.001993 0.250000 0.810850 O\n0.498007 0.250000 0.310850 O\n0.998007 0.750000 0.189150 O\n0.501993 0.750000 0.689150 O\n0.121035 0.250000 0.857144 O\n0.378965 0.250000 0.357144 O\n0.878965 0.750000 0.142856 O\n0.621035 0.750000 0.642856 O\n0.485387 0.040173 0.969318 O\n0.014613 0.459827 0.469318 O\n0.514613 0.540173 0.030682 O\n0.985387 0.959827 0.530682 O\n0.514613 0.959827 0.030682 O\n0.985387 0.540173 0.530682 O\n0.485387 0.459827 0.969318 O\n0.014613 0.040173 0.469318 O\n0.479764 0.250000 0.879978 O\n0.020236 0.250000 0.379978 O\n0.520236 0.750000 0.120022 O\n0.979764 0.750000 0.620022 O\n0.021534 0.250000 0.568053 O\n0.478466 0.250000 0.068053 O\n0.978466 0.750000 0.431947 O\n0.521534 0.750000 0.931947 O\n0.366971 0.092328 0.804646 F\n0.133029 0.407672 0.304646 F\n0.633029 0.592328 0.195354 F\n0.866971 0.907672 0.695354 F\n0.633029 0.907672 0.195354 F\n0.866971 0.592328 0.695354 F\n0.366971 0.407672 0.804646 F\n0.133029 0.092328 0.304646 F\n0.166533 0.058000 0.708719 F\n0.333467 0.442000 0.208719 F\n0.833467 0.558000 0.291281 F\n0.666533 0.942000 0.791281 F\n0.833467 0.942000 0.291281 F\n0.666533 0.558000 0.791281 F\n0.166533 0.442000 0.708719 F\n0.333467 0.058000 0.208719 F\n0.890525 0.031850 0.841872 F\n0.609475 0.468150 0.341872 F\n0.109475 0.531850 0.158128 F\n0.390525 0.968150 0.658128 F\n0.109475 0.968150 0.158128 F\n0.390525 0.531850 0.658128 F\n0.890525 0.468150 0.841872 F\n0.609475 0.031850 0.341872 F\n0.244995 0.071015 0.541082 F\n0.255005 0.428985 0.041082 F\n0.755005 0.571015 0.458918 F\n0.744995 0.928985 0.958918 F\n0.755005 0.928985 0.458918 F\n0.744995 0.571015 0.958918 F\n0.244995 0.428985 0.541082 F\n0.255005 0.071015 0.041082 F\n0.748716 0.137433 0.569680 F\n0.751284 0.362567 0.069680 F\n0.251284 0.637433 0.430320 F\n0.248716 0.862567 0.930320 F\n0.251284 0.862567 0.430320 F\n0.248716 0.637433 0.930320 F\n0.748716 0.362567 0.569680 F\n0.751284 0.137433 0.069680 F\n0.860456 0.250000 0.950282 F\n0.639544 0.250000 0.450282 F\n0.139544 0.750000 0.049718 F\n0.360456 0.750000 0.549718 F\n0.728203 0.250000 0.719447 F\n0.771797 0.250000 0.219447 F\n0.271797 0.750000 0.280553 F\n0.228203 0.750000 0.780553 F\n",
"nsites": 164,
"nelements": 5,
"elements": [
"K",
"Zr",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-O-Zr",
"density": 2.736638470402029,
"density_atomic": 0.0721668329724357,
"volume": 2272.5120840849454,
"volume_molar": 8.344748566561279,
"formula_full": "K24 Zr12 H32 O48 F48",
"formula_reduced": "K6Zr3H8(OF)12",
"formula_anonymous": "A3B6C8D12E12",
"energy": -967.70815495,
"energy_per_atom": -5.900659481402439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -912.55615495,
"band_gap": 3.3651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.600000Z",
"spacegroup": 62
},
{
"id": "mp-1180014",
"created_at": "2022-09-04T14:46:56.296520Z",
"structure_string": "Rh24 C76 N4 O60\n1.0\n9.714772 0.000000 -1.276005\n0.000000 17.928814 0.000000\n-0.208442 0.000000 17.975164\nRh C N O\n24 76 4 60\ndirect\n0.001410 0.424594 0.493469 Rh\n0.998590 0.924594 0.006531 Rh\n0.998590 0.575406 0.506531 Rh\n0.001410 0.075406 0.993469 Rh\n0.044094 0.292863 0.589628 Rh\n0.955906 0.792863 0.910372 Rh\n0.955906 0.707137 0.410372 Rh\n0.044094 0.207137 0.089628 Rh\n0.003748 0.189517 0.468698 Rh\n0.996252 0.689517 0.031302 Rh\n0.996252 0.810483 0.531302 Rh\n0.003748 0.310483 0.968698 Rh\n0.962552 0.316046 0.372687 Rh\n0.037448 0.816046 0.127313 Rh\n0.037448 0.683954 0.627313 Rh\n0.962552 0.183954 0.872687 Rh\n0.803924 0.297150 0.492164 Rh\n0.196076 0.797150 0.007836 Rh\n0.196076 0.702850 0.507836 Rh\n0.803924 0.202850 0.992164 Rh\n0.202892 0.303680 0.470362 Rh\n0.797108 0.803680 0.029638 Rh\n0.797108 0.696320 0.529638 Rh\n0.202892 0.196320 0.970362 Rh\n0.905316 0.493797 0.557844 C\n0.094684 0.993797 0.942156 C\n0.094684 0.506203 0.442156 C\n0.905316 0.006203 0.057844 C\n0.185348 0.376847 0.562084 C\n0.814652 0.876847 0.937916 C\n0.814652 0.623153 0.437916 C\n0.185348 0.123153 0.062084 C\n0.821030 0.389647 0.418610 C\n0.178970 0.889647 0.081390 C\n0.178970 0.610353 0.581390 C\n0.821030 0.110353 0.918610 C\n0.978488 0.343631 0.670486 C\n0.021512 0.843631 0.829514 C\n0.021512 0.656369 0.329514 C\n0.978488 0.156369 0.170486 C\n0.181276 0.238652 0.654939 C\n0.818724 0.738652 0.845061 C\n0.818724 0.761348 0.345061 C\n0.181276 0.261348 0.154939 C\n0.888506 0.201804 0.562074 C\n0.111494 0.701804 0.937926 C\n0.111494 0.798196 0.437926 C\n0.888506 0.298196 0.062074 C\n0.124796 0.111073 0.508128 C\n0.875204 0.611073 0.991872 C\n0.875204 0.888927 0.491872 C\n0.124796 0.388927 0.008128 C\n0.883657 0.121964 0.408547 C\n0.116343 0.621964 0.091453 C\n0.116343 0.878036 0.591453 C\n0.883657 0.378036 0.908547 C\n0.122926 0.225953 0.382067 C\n0.877074 0.725953 0.117933 C\n0.877074 0.774047 0.617933 C\n0.122926 0.274047 0.882067 C\n0.030861 0.379714 0.301379 C\n0.969139 0.879714 0.198621 C\n0.969139 0.620286 0.698621 C\n0.030861 0.120286 0.801379 C\n0.822454 0.276164 0.298509 C\n0.177546 0.776164 0.201491 C\n0.177546 0.723836 0.701491 C\n0.822454 0.223836 0.798509 C\n0.688508 0.340094 0.557924 C\n0.311492 0.840094 0.942076 C\n0.311492 0.659906 0.442076 C\n0.688508 0.159906 0.057924 C\n0.652773 0.250203 0.431203 C\n0.347227 0.750203 0.068797 C\n0.347227 0.749797 0.568797 C\n0.652773 0.249797 0.931203 C\n0.320114 0.361415 0.416412 C\n0.679886 0.861415 0.083588 C\n0.679886 0.638585 0.583588 C\n0.320114 0.138585 0.916412 C\n0.350621 0.244200 0.519386 C\n0.649379 0.744200 0.980614 C\n0.649379 0.755800 0.480614 C\n0.350621 0.255800 0.019386 C\n0.297659 0.474404 0.798861 C\n0.702341 0.974404 0.701139 C\n0.702341 0.525596 0.201139 C\n0.297659 0.025596 0.298861 C\n0.437572 0.486173 0.855743 C\n0.562428 0.986173 0.644257 C\n0.562428 0.513827 0.144257 C\n0.437572 0.013827 0.355743 C\n0.433224 0.431566 0.794294 C\n0.566776 0.931566 0.705706 C\n0.566776 0.568434 0.205706 C\n0.433224 0.068434 0.294294 C\n0.472829 0.559168 0.836446 C\n0.527171 0.059168 0.663554 C\n0.527171 0.440832 0.163554 C\n0.472829 0.940832 0.336446 C\n0.405950 0.520446 0.769068 N\n0.594050 0.020446 0.730932 N\n0.594050 0.479554 0.230932 N\n0.405950 0.979554 0.269068 N\n0.828766 0.488861 0.602781 O\n0.171233 0.988861 0.897219 O\n0.171233 0.511139 0.397219 O\n0.828766 0.011139 0.102781 O\n0.267724 0.412556 0.601714 O\n0.732276 0.912556 0.898286 O\n0.732276 0.587444 0.398286 O\n0.267724 0.087444 0.101714 O\n0.735024 0.429499 0.386817 O\n0.264976 0.929499 0.113183 O\n0.264976 0.570501 0.613183 O\n0.735024 0.070501 0.886817 O\n0.944195 0.374445 0.721056 O\n0.055805 0.874445 0.778944 O\n0.055805 0.625555 0.278944 O\n0.944195 0.125555 0.221056 O\n0.264540 0.206878 0.694501 O\n0.735460 0.706878 0.805499 O\n0.735460 0.793122 0.305499 O\n0.264540 0.293122 0.194501 O\n0.836889 0.159896 0.600606 O\n0.163111 0.659896 0.899394 O\n0.163111 0.840104 0.399394 O\n0.836889 0.340104 0.100606 O\n0.197068 0.062608 0.530376 O\n0.802932 0.562608 0.969624 O\n0.802932 0.937392 0.469624 O\n0.197068 0.437392 0.030376 O\n0.812701 0.080662 0.372024 O\n0.187299 0.580662 0.127976 O\n0.187299 0.919338 0.627976 O\n0.812701 0.419338 0.872024 O\n0.175591 0.194842 0.335548 O\n0.824409 0.694842 0.164452 O\n0.824409 0.805158 0.664452 O\n0.175591 0.305158 0.835548 O\n0.068170 0.416074 0.255280 O\n0.931830 0.916074 0.244720 O\n0.931830 0.583926 0.744720 O\n0.068170 0.083926 0.755280 O\n0.736080 0.253746 0.253707 O\n0.263920 0.753746 0.246293 O\n0.263920 0.746254 0.746293 O\n0.736080 0.246254 0.753707 O\n0.613539 0.362701 0.596587 O\n0.386461 0.862701 0.903413 O\n0.386461 0.637299 0.403413 O\n0.613539 0.137299 0.096587 O\n0.560909 0.221869 0.394451 O\n0.439091 0.721869 0.105549 O\n0.439091 0.778131 0.605549 O\n0.560909 0.278131 0.894451 O\n0.395893 0.392592 0.383773 O\n0.604107 0.892592 0.116227 O\n0.604107 0.607408 0.616227 O\n0.395893 0.107408 0.883773 O\n0.438328 0.206361 0.547826 O\n0.561672 0.706361 0.952174 O\n0.561672 0.793639 0.452174 O\n0.438328 0.293639 0.047826 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rh",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Rh",
"density": 2.336480692362802,
"density_atomic": 0.05246247754334949,
"volume": 3126.043749353766,
"volume_molar": 11.478948463735694,
"formula_full": "Rh24 C76 N4 O60",
"formula_reduced": "Rh6C19NO15",
"formula_anonymous": "AB6C15D19",
"energy": -1279.59292709,
"energy_per_atom": -7.8023958968902445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1236.92892709,
"band_gap": 0.0801999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.6697785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.017000Z",
"spacegroup": 14
}
]
}