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=147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=145",
"results": [
{
"id": "mp-14391",
"created_at": "2022-09-04T14:48:17.188703Z",
"structure_string": "Na12 V4 P32 O92\n1.0\n12.177565 0.000000 0.000000\n0.000000 12.177565 0.000000\n0.000000 0.000000 12.177565\nNa V P O\n12 4 32 92\ndirect\n0.375000 0.955570 0.794430 Na\n0.875000 0.544430 0.205570 Na\n0.044430 0.294430 0.125000 Na\n0.955570 0.794430 0.375000 Na\n0.205570 0.875000 0.544430 Na\n0.294430 0.125000 0.044430 Na\n0.455570 0.705570 0.625000 Na\n0.794430 0.375000 0.955570 Na\n0.705570 0.625000 0.455570 Na\n0.544430 0.205570 0.875000 Na\n0.625000 0.455570 0.705570 Na\n0.125000 0.044430 0.294430 Na\n0.875000 0.125000 0.625000 V\n0.125000 0.625000 0.875000 V\n0.625000 0.875000 0.125000 V\n0.375000 0.375000 0.375000 V\n0.068528 0.359027 0.854002 P\n0.895998 0.390973 0.681472 P\n0.359027 0.854002 0.068528 P\n0.859027 0.645998 0.931472 P\n0.640973 0.354002 0.431472 P\n0.645998 0.931472 0.859027 P\n0.431472 0.640973 0.354002 P\n0.931472 0.859027 0.645998 P\n0.854002 0.068528 0.359027 P\n0.604002 0.609027 0.181472 P\n0.354002 0.431472 0.640973 P\n0.145998 0.568528 0.140973 P\n0.818528 0.104002 0.890973 P\n0.395998 0.109027 0.318528 P\n0.104002 0.890973 0.818528 P\n0.681472 0.895998 0.390973 P\n0.318528 0.395998 0.109027 P\n0.890973 0.818528 0.104002 P\n0.390973 0.681472 0.895998 P\n0.140973 0.145998 0.568528 P\n0.181472 0.604002 0.609027 P\n0.109027 0.318528 0.395998 P\n0.609027 0.181472 0.604002 P\n0.017305 0.017305 0.017305 P\n0.267305 0.232695 0.767305 P\n0.767305 0.267305 0.232695 P\n0.232695 0.767305 0.267305 P\n0.482695 0.982695 0.517305 P\n0.517305 0.482695 0.982695 P\n0.982695 0.517305 0.482695 P\n0.732695 0.732695 0.732695 P\n0.568528 0.140973 0.145998 P\n0.662388 0.662388 0.662388 O\n0.912388 0.587612 0.412388 O\n0.587612 0.412388 0.912388 O\n0.412388 0.912388 0.587612 O\n0.162388 0.837612 0.337612 O\n0.837612 0.337612 0.162388 O\n0.337612 0.162388 0.837612 O\n0.087612 0.087612 0.087612 O\n0.436619 0.511299 0.682126 O\n0.936619 0.988701 0.317874 O\n0.511299 0.682126 0.436619 O\n0.488701 0.182126 0.063381 O\n0.682126 0.436619 0.511299 O\n0.817874 0.563381 0.011299 O\n0.186619 0.932126 0.738701 O\n0.686619 0.567874 0.261299 O\n0.813381 0.432126 0.761299 O\n0.567874 0.261299 0.686619 O\n0.761299 0.813381 0.432126 O\n0.261299 0.686619 0.567874 O\n0.932126 0.738701 0.186619 O\n0.738701 0.186619 0.932126 O\n0.432126 0.761299 0.813381 O\n0.067874 0.238701 0.313381 O\n0.238701 0.313381 0.067874 O\n0.317874 0.936619 0.988701 O\n0.182126 0.063381 0.488701 O\n0.011299 0.817874 0.563381 O\n0.988701 0.317874 0.936619 O\n0.063381 0.488701 0.182126 O\n0.563381 0.011299 0.817874 O\n0.313381 0.067874 0.238701 O\n0.625000 0.233890 0.483890 O\n0.766110 0.983890 0.875000 O\n0.740310 0.325296 0.345481 O\n0.483890 0.625000 0.233890 O\n0.233890 0.483890 0.625000 O\n0.516110 0.125000 0.266110 O\n0.983890 0.875000 0.766110 O\n0.733890 0.016110 0.375000 O\n0.266110 0.516110 0.125000 O\n0.875000 0.766110 0.983890 O\n0.375000 0.733890 0.016110 O\n0.125000 0.266110 0.516110 O\n0.325296 0.345481 0.740310 O\n0.825296 0.154519 0.259690 O\n0.345481 0.740310 0.325296 O\n0.654519 0.240310 0.174704 O\n0.040718 0.120483 0.635760 O\n0.290718 0.614240 0.870483 O\n0.790718 0.885760 0.129517 O\n0.385760 0.370483 0.209282 O\n0.614240 0.870483 0.290718 O\n0.129517 0.790718 0.885760 O\n0.370483 0.209282 0.385760 O\n0.635760 0.040718 0.120483 O\n0.120483 0.635760 0.040718 O\n0.379517 0.364240 0.540718 O\n0.135760 0.459282 0.879517 O\n0.879517 0.135760 0.459282 O\n0.864240 0.959282 0.620483 O\n0.364240 0.540718 0.379517 O\n0.620483 0.864240 0.959282 O\n0.540718 0.379517 0.364240 O\n0.959282 0.620483 0.864240 O\n0.459282 0.879517 0.135760 O\n0.870483 0.290718 0.614240 O\n0.629517 0.709282 0.114240 O\n0.885760 0.129517 0.790718 O\n0.114240 0.629517 0.709282 O\n0.209282 0.385760 0.370483 O\n0.709282 0.114240 0.629517 O\n0.424704 0.009690 0.404519 O\n0.674704 0.845481 0.759690 O\n0.174704 0.654519 0.240310 O\n0.154519 0.259690 0.825296 O\n0.845481 0.759690 0.674704 O\n0.240310 0.174704 0.654519 O\n0.259690 0.825296 0.154519 O\n0.404519 0.424704 0.009690 O\n0.009690 0.404519 0.424704 O\n0.490310 0.595481 0.924704 O\n0.904519 0.075296 0.990310 O\n0.990310 0.904519 0.075296 O\n0.095481 0.575296 0.509690 O\n0.595481 0.924704 0.490310 O\n0.509690 0.095481 0.575296 O\n0.924704 0.490310 0.595481 O\n0.575296 0.509690 0.095481 O\n0.075296 0.990310 0.904519 O\n0.759690 0.674704 0.845481 O\n0.016110 0.375000 0.733890 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Na",
"V",
"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 2.7059568245727137,
"density_atomic": 0.07752587320101025,
"volume": 1805.8487343574436,
"volume_molar": 7.767910906834553,
"formula_full": "Na12 V4 P32 O92",
"formula_reduced": "Na3VP8O23",
"formula_anonymous": "AB3C8D23",
"energy": -1048.14226276,
"energy_per_atom": -7.486730448285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -978.13826276,
"band_gap": 2.1269,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.1114535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.525000Z",
"spacegroup": 213
},
{
"id": "mp-1204275",
"created_at": "2022-09-04T14:48:17.030873Z",
"structure_string": "H64 Pd4 C16 S16 N32 Cl8\n1.0\n8.431350 0.000000 0.000000\n0.000000 13.236051 0.000000\n0.000000 0.000000 15.441282\nH Pd C S N Cl\n64 4 16 16 32 8\ndirect\n0.513659 0.700685 0.781777 H\n0.486341 0.299315 0.281777 H\n0.013659 0.799315 0.281777 H\n0.986341 0.200685 0.781777 H\n0.592718 0.646369 0.688973 H\n0.407282 0.353631 0.188973 H\n0.092718 0.853631 0.188973 H\n0.907282 0.146369 0.688973 H\n0.113570 0.630702 0.728048 H\n0.886430 0.369298 0.228048 H\n0.613570 0.869298 0.228048 H\n0.386430 0.130702 0.728048 H\n0.235592 0.668770 0.814695 H\n0.764408 0.331230 0.314695 H\n0.735592 0.831230 0.314695 H\n0.264408 0.168770 0.814695 H\n0.679769 0.349389 0.644054 H\n0.320231 0.650611 0.144054 H\n0.179769 0.150611 0.144054 H\n0.820231 0.849389 0.644054 H\n0.694819 0.470441 0.602802 H\n0.305181 0.529559 0.102802 H\n0.194819 0.029559 0.102802 H\n0.805181 0.970441 0.602802 H\n0.414856 0.260065 0.484491 H\n0.585144 0.739935 0.984491 H\n0.914856 0.239935 0.984491 H\n0.085144 0.760065 0.484491 H\n0.528170 0.226374 0.575099 H\n0.471830 0.773626 0.075099 H\n0.028170 0.273626 0.075099 H\n0.971830 0.726374 0.575099 H\n0.352061 0.774770 0.380585 H\n0.647939 0.225230 0.880585 H\n0.852061 0.725230 0.880585 H\n0.147939 0.274770 0.380585 H\n0.375577 0.894500 0.336884 H\n0.624423 0.105500 0.836884 H\n0.875577 0.605500 0.836884 H\n0.124423 0.394500 0.336884 H\n0.439648 0.028804 0.432368 H\n0.560352 0.971196 0.932368 H\n0.939648 0.471196 0.932368 H\n0.060352 0.528804 0.432368 H\n0.535912 0.001189 0.529681 H\n0.464088 0.998811 0.029681 H\n0.035912 0.498811 0.029681 H\n0.964088 0.501189 0.529681 H\n0.454050 0.612249 0.311147 H\n0.545950 0.387751 0.811147 H\n0.954050 0.887751 0.811147 H\n0.045950 0.112249 0.311147 H\n0.542670 0.569335 0.215803 H\n0.457330 0.430665 0.715803 H\n0.042670 0.930665 0.715803 H\n0.957330 0.069335 0.215803 H\n0.818947 0.589194 0.196405 H\n0.181053 0.410806 0.696405 H\n0.318947 0.910806 0.696405 H\n0.681053 0.089194 0.196405 H\n0.938222 0.618081 0.286391 H\n0.061778 0.381919 0.786391 H\n0.438222 0.881919 0.786391 H\n0.561778 0.118081 0.286391 H\n0.509880 0.626298 0.501340 Pd\n0.490120 0.373702 0.001340 Pd\n0.009880 0.873702 0.001340 Pd\n0.990120 0.126298 0.501340 Pd\n0.349893 0.633975 0.699987 C\n0.650107 0.366025 0.199987 C\n0.849893 0.866025 0.199987 C\n0.150107 0.133975 0.699987 C\n0.543022 0.375850 0.536921 C\n0.456978 0.624150 0.036921 C\n0.043022 0.124150 0.036921 C\n0.956978 0.875850 0.536921 C\n0.459313 0.877256 0.461512 C\n0.540687 0.122744 0.961512 C\n0.959313 0.622744 0.961512 C\n0.040687 0.377256 0.461512 C\n0.697876 0.619546 0.309205 C\n0.302124 0.380454 0.809205 C\n0.197876 0.880454 0.809205 C\n0.802124 0.119546 0.309205 C\n0.314333 0.577792 0.600735 S\n0.685667 0.422208 0.100735 S\n0.814333 0.922208 0.100735 S\n0.185667 0.077792 0.600735 S\n0.499502 0.456555 0.452690 S\n0.500498 0.543445 0.952690 S\n0.999502 0.043445 0.952690 S\n0.000498 0.956555 0.452690 S\n0.497112 0.796709 0.547330 S\n0.502888 0.203291 0.047330 S\n0.997112 0.703291 0.047330 S\n0.002888 0.296709 0.547330 S\n0.722657 0.668990 0.411571 S\n0.277343 0.331010 0.911571 S\n0.222657 0.831010 0.911571 S\n0.777343 0.168990 0.411571 S\n0.494225 0.662210 0.725429 N\n0.505775 0.337790 0.225429 N\n0.994225 0.837790 0.225429 N\n0.005775 0.162210 0.725429 N\n0.224781 0.644149 0.752293 N\n0.775219 0.355851 0.252293 N\n0.724781 0.855851 0.252293 N\n0.275219 0.144149 0.752293 N\n0.633771 0.403726 0.604640 N\n0.366229 0.596274 0.104640 N\n0.133771 0.096274 0.104640 N\n0.866229 0.903726 0.604640 N\n0.485156 0.282266 0.534751 N\n0.514844 0.717734 0.034751 N\n0.985156 0.217734 0.034751 N\n0.014844 0.782266 0.534751 N\n0.401985 0.845131 0.385556 N\n0.598015 0.154869 0.885556 N\n0.901985 0.654869 0.885556 N\n0.098015 0.345131 0.385556 N\n0.487765 0.975419 0.473090 N\n0.512235 0.024581 0.973090 N\n0.987765 0.524581 0.973090 N\n0.012235 0.475419 0.473090 N\n0.555281 0.597330 0.277004 N\n0.444719 0.402670 0.777004 N\n0.055281 0.902670 0.777004 N\n0.944719 0.097330 0.277004 N\n0.827202 0.607310 0.260348 N\n0.172798 0.392690 0.760348 N\n0.327202 0.892690 0.760348 N\n0.672798 0.107310 0.260348 N\n0.174406 0.651182 0.347163 Cl\n0.825594 0.348818 0.847163 Cl\n0.674406 0.848818 0.847163 Cl\n0.325594 0.151182 0.347163 Cl\n0.863767 0.606357 0.657633 Cl\n0.136233 0.393643 0.157633 Cl\n0.363767 0.893643 0.157633 Cl\n0.636233 0.106357 0.657633 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"H",
"Pd",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd-S",
"density": 1.8571436139358481,
"density_atomic": 0.08124359478059627,
"volume": 1723.2127699184077,
"volume_molar": 7.412449899912961,
"formula_full": "H64 Pd4 C16 S16 N32 Cl8",
"formula_reduced": "H16PdC4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -799.64406235,
"energy_per_atom": -5.7117433025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -775.13206235,
"band_gap": 2.0399,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.085000Z",
"spacegroup": 33
},
{
"id": "mp-706304",
"created_at": "2022-09-04T14:41:46.703257Z",
"structure_string": "H72 Ru4 C24 S12 N12 Cl4 O12\n1.0\n12.048084 0.000000 0.000000\n0.000000 8.282755 0.000000\n0.000000 8.213826 15.185534\nH Ru C S N Cl O\n72 4 24 12 12 4 12\ndirect\n0.031110 0.706455 0.292802 H\n0.468890 0.706455 0.792802 H\n0.968890 0.293545 0.707198 H\n0.531110 0.293545 0.207198 H\n0.969351 0.567545 0.250193 H\n0.530649 0.567545 0.750193 H\n0.030649 0.432455 0.749807 H\n0.469351 0.432455 0.249807 H\n0.037436 0.457945 0.354987 H\n0.462564 0.457945 0.854987 H\n0.962564 0.542055 0.645013 H\n0.537436 0.542055 0.145013 H\n0.128472 0.260424 0.303247 H\n0.371528 0.260424 0.803247 H\n0.871528 0.739576 0.696753 H\n0.628472 0.739576 0.196753 H\n0.084190 0.378153 0.190496 H\n0.415810 0.378153 0.690496 H\n0.915810 0.621847 0.809504 H\n0.584190 0.621847 0.309504 H\n0.229735 0.332888 0.214873 H\n0.270265 0.332888 0.714873 H\n0.770265 0.667112 0.785127 H\n0.729735 0.667112 0.285127 H\n0.099733 0.488602 0.031409 H\n0.400267 0.488602 0.531409 H\n0.900267 0.511398 0.968591 H\n0.599733 0.511398 0.468591 H\n0.093192 0.715344 0.939026 H\n0.406808 0.715344 0.439026 H\n0.906808 0.284656 0.060974 H\n0.593192 0.284656 0.560974 H\n0.191478 0.549846 0.938924 H\n0.308522 0.549846 0.438924 H\n0.808522 0.450154 0.061076 H\n0.691478 0.450154 0.561076 H\n0.356386 0.753461 0.901485 H\n0.143614 0.753461 0.401485 H\n0.643614 0.246539 0.098515 H\n0.856386 0.246539 0.598515 H\n0.267786 0.939808 0.889668 H\n0.232214 0.939808 0.389668 H\n0.732214 0.060192 0.110332 H\n0.767786 0.060192 0.610332 H\n0.393827 0.891530 0.952952 H\n0.106173 0.891530 0.452952 H\n0.606173 0.108470 0.047048 H\n0.893827 0.108470 0.547048 H\n0.352235 0.190885 0.967980 H\n0.147765 0.190885 0.467980 H\n0.647765 0.809115 0.032020 H\n0.852235 0.809115 0.532020 H\n0.276637 0.249080 0.041327 H\n0.223363 0.249080 0.541327 H\n0.723363 0.750920 0.958673 H\n0.776637 0.750920 0.458673 H\n0.425593 0.233591 0.047365 H\n0.074407 0.233591 0.547365 H\n0.574407 0.766409 0.952635 H\n0.925593 0.766409 0.452635 H\n0.432829 0.025672 0.208864 H\n0.067171 0.025672 0.708864 H\n0.567171 0.974328 0.791136 H\n0.932829 0.974328 0.291136 H\n0.283011 0.036487 0.216012 H\n0.216989 0.036487 0.716012 H\n0.716989 0.963513 0.783988 H\n0.783011 0.963513 0.283988 H\n0.352815 0.817863 0.267419 H\n0.147185 0.817863 0.767419 H\n0.647185 0.182137 0.732581 H\n0.852815 0.182137 0.232581 H\n0.170951 0.829638 0.097654 Ru\n0.329049 0.829638 0.597654 Ru\n0.829049 0.170362 0.902346 Ru\n0.670951 0.170362 0.402346 Ru\n0.037536 0.578048 0.289568 C\n0.462464 0.578048 0.789568 C\n0.962464 0.421952 0.710432 C\n0.537536 0.421952 0.210432 C\n0.150952 0.364165 0.236423 C\n0.349048 0.364165 0.736423 C\n0.849048 0.635835 0.763577 C\n0.650952 0.635835 0.263577 C\n0.147827 0.599300 0.979325 C\n0.352173 0.599300 0.479325 C\n0.852173 0.400700 0.020675 C\n0.647827 0.400700 0.520675 C\n0.325327 0.832292 0.933002 C\n0.174673 0.832292 0.433002 C\n0.674673 0.167708 0.066998 C\n0.825327 0.167708 0.566998 C\n0.349587 0.179145 0.033804 C\n0.150413 0.179145 0.533804 C\n0.650413 0.820855 0.966196 C\n0.849587 0.820855 0.466196 C\n0.353739 0.957524 0.212100 C\n0.146261 0.957524 0.712100 C\n0.646261 0.042476 0.787900 C\n0.853739 0.042476 0.287900 C\n0.167368 0.579897 0.237273 S\n0.332632 0.579897 0.737273 S\n0.832632 0.420103 0.762727 S\n0.667368 0.420103 0.262727 S\n0.340616 0.939170 0.112653 S\n0.159384 0.939170 0.612653 S\n0.659384 0.060830 0.887347 S\n0.840616 0.060830 0.387347 S\n0.250958 0.674748 0.031082 S\n0.249042 0.674748 0.531082 S\n0.749042 0.325252 0.968918 S\n0.750958 0.325252 0.468918 S\n0.150067 0.059934 0.966841 N\n0.349933 0.059934 0.466841 N\n0.849933 0.940066 0.033159 N\n0.650067 0.940066 0.533159 N\n0.070053 0.155064 0.945219 N\n0.429947 0.155064 0.445219 N\n0.929947 0.844936 0.054781 N\n0.570053 0.844936 0.554781 N\n0.992969 0.255906 0.921217 N\n0.507031 0.255906 0.421217 N\n0.007031 0.744094 0.078783 N\n0.492969 0.744094 0.578783 N\n0.081800 0.023979 0.151621 Cl\n0.418200 0.023979 0.651621 Cl\n0.918200 0.976021 0.848379 Cl\n0.581800 0.976021 0.348379 Cl\n0.258028 0.554910 0.300870 O\n0.241972 0.554910 0.800870 O\n0.741972 0.445090 0.699130 O\n0.758028 0.445090 0.199130 O\n0.325923 0.516581 0.082495 O\n0.174077 0.516581 0.582495 O\n0.674077 0.483419 0.917505 O\n0.825923 0.483419 0.417505 O\n0.443694 0.849509 0.104153 O\n0.056306 0.849509 0.604153 O\n0.556306 0.150491 0.895847 O\n0.943694 0.150491 0.395847 O\n",
"nsites": 140,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.809992471460078,
"density_atomic": 0.09238578748884993,
"volume": 1515.3846041188601,
"volume_molar": 6.518470993957608,
"formula_full": "H72 Ru4 C24 S12 N12 Cl4 O12",
"formula_reduced": "H18RuC6S3N3ClO3",
"formula_anonymous": "ABC3D3E3F6G18",
"energy": -766.1714590700001,
"energy_per_atom": -5.472653279071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -751.13945907,
"band_gap": 3.3993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0114706,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.381000Z",
"spacegroup": 14
},
{
"id": "mp-1199160",
"created_at": "2022-09-04T14:42:04.175910Z",
"structure_string": "Co12 B44 H4 O80\n1.0\n7.749038 0.000000 0.000000\n0.000000 8.243682 0.000000\n0.000000 0.000000 17.621778\nCo B H O\n12 44 4 80\ndirect\n0.000000 0.674418 0.843450 Co\n0.500000 0.325582 0.343450 Co\n0.500000 0.961181 0.204769 Co\n0.000000 0.038819 0.704769 Co\n0.500000 0.854679 0.756376 Co\n0.000000 0.145321 0.256376 Co\n0.500000 0.226934 0.626992 Co\n0.000000 0.773066 0.126992 Co\n0.000000 0.264068 0.959801 Co\n0.500000 0.735932 0.459801 Co\n0.500000 0.439935 0.898761 Co\n0.000000 0.560065 0.398761 Co\n0.664815 0.789405 0.909957 B\n0.335185 0.789405 0.909957 B\n0.835185 0.210595 0.409957 B\n0.164815 0.210595 0.409957 B\n0.824957 0.018643 0.842732 B\n0.175043 0.018643 0.842732 B\n0.675043 0.981357 0.342732 B\n0.324957 0.981357 0.342732 B\n0.831251 0.600943 0.999483 B\n0.168749 0.600943 0.999483 B\n0.668749 0.399057 0.499483 B\n0.331251 0.399057 0.499483 B\n0.662987 0.085565 0.961265 B\n0.337013 0.085565 0.961265 B\n0.837013 0.914435 0.461265 B\n0.162987 0.914435 0.461265 B\n0.668644 0.350932 0.038954 B\n0.331356 0.350932 0.038954 B\n0.831356 0.649068 0.538954 B\n0.168644 0.649068 0.538954 B\n0.835644 0.148309 0.558169 B\n0.164356 0.148309 0.558169 B\n0.664356 0.851691 0.058169 B\n0.335644 0.851691 0.058169 B\n0.832824 0.101798 0.095128 B\n0.167176 0.101798 0.095128 B\n0.667176 0.898202 0.595128 B\n0.332824 0.898202 0.595128 B\n0.665053 0.506293 0.753261 B\n0.334947 0.506293 0.753261 B\n0.834947 0.493707 0.253261 B\n0.165053 0.493707 0.253261 B\n0.831149 0.714040 0.685446 B\n0.168851 0.714040 0.685446 B\n0.668851 0.285960 0.185446 B\n0.331149 0.285960 0.185446 B\n0.661003 0.586777 0.134359 B\n0.338997 0.586777 0.134359 B\n0.838997 0.413223 0.634359 B\n0.161003 0.413223 0.634359 B\n0.669651 0.239980 0.763190 B\n0.330349 0.239980 0.763190 B\n0.830349 0.760020 0.263190 B\n0.169651 0.760020 0.263190 B\n0.892621 0.376739 0.834007 H\n0.107379 0.376739 0.834007 H\n0.607379 0.623261 0.334007 H\n0.392621 0.623261 0.334007 H\n0.806334 0.676771 0.924742 O\n0.193666 0.676771 0.924742 O\n0.693666 0.323229 0.424742 O\n0.306334 0.323229 0.424742 O\n0.696067 0.874994 0.272573 O\n0.303933 0.874994 0.272573 O\n0.803933 0.125006 0.772573 O\n0.196067 0.125006 0.772573 O\n0.695140 0.832411 0.671878 O\n0.304860 0.832411 0.671878 O\n0.804860 0.167589 0.171878 O\n0.195140 0.167589 0.171878 O\n0.500000 0.584827 0.746736 O\n0.000000 0.415173 0.246736 O\n0.500000 0.205765 0.185481 O\n0.000000 0.794235 0.685481 O\n0.000000 0.941569 0.833794 O\n0.500000 0.058431 0.333794 O\n0.500000 0.892705 0.093488 O\n0.000000 0.107295 0.593488 O\n0.806667 0.618726 0.754027 O\n0.193333 0.618726 0.754027 O\n0.693333 0.381274 0.254027 O\n0.306667 0.381274 0.254027 O\n0.500000 0.394191 0.008642 O\n0.000000 0.605809 0.508642 O\n0.808275 0.118325 0.911610 O\n0.191725 0.118325 0.911610 O\n0.691725 0.881675 0.411610 O\n0.308275 0.881675 0.411610 O\n0.000000 0.145687 0.063504 O\n0.500000 0.854313 0.563504 O\n0.801272 0.426765 0.994040 O\n0.198728 0.426765 0.994040 O\n0.698728 0.573235 0.494040 O\n0.301272 0.573235 0.494040 O\n0.500000 0.699874 0.906356 O\n0.000000 0.300126 0.406356 O\n0.691534 0.888897 0.842276 O\n0.308466 0.888897 0.842276 O\n0.808466 0.111103 0.342276 O\n0.191534 0.111103 0.342276 O\n0.674212 0.382121 0.815131 O\n0.325788 0.382121 0.815131 O\n0.825788 0.617879 0.315131 O\n0.174212 0.617879 0.315131 O\n0.695166 0.369315 0.689402 O\n0.304834 0.369315 0.689402 O\n0.804834 0.630685 0.189402 O\n0.195166 0.630685 0.189402 O\n0.500000 0.360359 0.531786 O\n0.000000 0.639641 0.031786 O\n0.693759 0.074088 0.598371 O\n0.306241 0.074088 0.598371 O\n0.806241 0.925912 0.098371 O\n0.193759 0.925912 0.098371 O\n0.665184 0.906134 0.978199 O\n0.334816 0.906134 0.978199 O\n0.834816 0.093867 0.478199 O\n0.165184 0.093867 0.478199 O\n0.697085 0.170570 0.039260 O\n0.302915 0.170570 0.039260 O\n0.802915 0.829430 0.539260 O\n0.197085 0.829430 0.539260 O\n0.680351 0.408671 0.119192 O\n0.319649 0.408671 0.119192 O\n0.819649 0.591329 0.619192 O\n0.180351 0.591329 0.619192 O\n0.696582 0.670160 0.057928 O\n0.303418 0.670160 0.057928 O\n0.803418 0.329840 0.557928 O\n0.196582 0.329840 0.557928 O\n0.500000 0.135994 0.930825 O\n0.000000 0.864006 0.430825 O\n0.500000 0.167234 0.748794 O\n0.000000 0.832766 0.248794 O\n0.000000 0.411562 0.860360 O\n0.500000 0.588438 0.360360 O\n0.500000 0.628219 0.165726 O\n0.000000 0.371781 0.665726 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Co",
"B",
"H",
"O"
],
"chemical_system": "B-Co-H-O",
"density": 3.6389486528505346,
"density_atomic": 0.12436818284880542,
"volume": 1125.6898411887082,
"volume_molar": 4.842187625528889,
"formula_full": "Co12 B44 H4 O80",
"formula_reduced": "Co3B11HO20",
"formula_anonymous": "AB3C11D20",
"energy": -1136.81567803,
"energy_per_atom": -8.120111985928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.19967803,
"band_gap": 2.1750000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0038304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.249000Z",
"spacegroup": 31
},
{
"id": "mp-557252",
"created_at": "2022-09-04T14:42:00.687827Z",
"structure_string": "K16 V12 S20 O92\n1.0\n16.389893 0.000000 0.000000\n0.000000 8.908795 0.000000\n0.000000 4.737701 14.043349\nK V S O\n16 12 20 92\ndirect\n0.202283 0.285331 0.238300 K\n0.023548 0.623546 0.622791 K\n0.252329 0.754119 0.486550 K\n0.474280 0.864700 0.356000 K\n0.752329 0.245881 0.013450 K\n0.525720 0.135300 0.644000 K\n0.297717 0.285331 0.738300 K\n0.974280 0.135300 0.144000 K\n0.476452 0.623546 0.122791 K\n0.523548 0.376454 0.877209 K\n0.702283 0.714669 0.261700 K\n0.747671 0.245881 0.513450 K\n0.976452 0.376454 0.377209 K\n0.247671 0.754119 0.986550 K\n0.797717 0.714669 0.761700 K\n0.025720 0.864700 0.856000 K\n0.638623 0.597257 0.579829 V\n0.141059 0.076060 0.587990 V\n0.890883 0.262138 0.746359 V\n0.358941 0.076060 0.087990 V\n0.858941 0.923940 0.412010 V\n0.861377 0.597257 0.079829 V\n0.609117 0.262138 0.246359 V\n0.138623 0.402743 0.920171 V\n0.390883 0.737862 0.753641 V\n0.641059 0.923940 0.912010 V\n0.109117 0.737862 0.253641 V\n0.361377 0.402743 0.420171 V\n0.655788 0.962230 0.441030 S\n0.562860 0.441817 0.399073 S\n0.937140 0.441817 0.899073 S\n0.321634 0.717912 0.235493 S\n0.178366 0.717912 0.735493 S\n0.935248 0.057403 0.601314 S\n0.155788 0.037770 0.058970 S\n0.838575 0.564873 0.555724 S\n0.435248 0.942597 0.898686 S\n0.344212 0.037770 0.558970 S\n0.661425 0.564873 0.055724 S\n0.678366 0.282088 0.764507 S\n0.161425 0.435127 0.444276 S\n0.564752 0.057403 0.101314 S\n0.844212 0.962230 0.941030 S\n0.338575 0.435127 0.944276 S\n0.437140 0.558183 0.600927 S\n0.821634 0.282088 0.264507 S\n0.064752 0.942597 0.398686 S\n0.062860 0.558183 0.100927 S\n0.150574 0.261048 0.460892 O\n0.123618 0.859878 0.690895 O\n0.254844 0.999376 0.560419 O\n0.381740 0.836409 0.862233 O\n0.449022 0.399939 0.668904 O\n0.879698 0.037738 0.843000 O\n0.390044 0.495673 0.004189 O\n0.370387 0.626730 0.322291 O\n0.328275 0.313146 0.347625 O\n0.623618 0.140122 0.809105 O\n0.620302 0.037738 0.343000 O\n0.650574 0.738952 0.039108 O\n0.515931 0.648494 0.577375 O\n0.050978 0.399939 0.168904 O\n0.249302 0.468743 0.459733 O\n0.827520 0.829686 0.340916 O\n0.118260 0.836409 0.362233 O\n0.121933 0.652055 0.140473 O\n0.883634 0.015997 0.012972 O\n0.981507 0.868079 0.417976 O\n0.870387 0.373270 0.177709 O\n0.255871 0.771234 0.766197 O\n0.609956 0.504327 0.995811 O\n0.949022 0.600061 0.831096 O\n0.376382 0.859878 0.190895 O\n0.250698 0.468743 0.959733 O\n0.102132 0.935838 0.491783 O\n0.828275 0.686854 0.152375 O\n0.379698 0.962262 0.657000 O\n0.855777 0.788442 0.955907 O\n0.171725 0.313146 0.847625 O\n0.749302 0.531257 0.040267 O\n0.750698 0.531257 0.540267 O\n0.618260 0.163591 0.137767 O\n0.245156 0.999376 0.060419 O\n0.640732 0.490648 0.160075 O\n0.359268 0.509352 0.839925 O\n0.140732 0.509352 0.339925 O\n0.327520 0.170314 0.159084 O\n0.397868 0.935838 0.991783 O\n0.100687 0.555380 0.010049 O\n0.355777 0.211558 0.544093 O\n0.672480 0.829686 0.840916 O\n0.744129 0.228766 0.233803 O\n0.010663 0.716216 0.262476 O\n0.899313 0.444620 0.989951 O\n0.399313 0.555380 0.510049 O\n0.644223 0.788442 0.455907 O\n0.938603 0.897461 0.669362 O\n0.378067 0.652055 0.640473 O\n0.189506 0.625993 0.670641 O\n0.859268 0.490648 0.660075 O\n0.018493 0.131921 0.582024 O\n0.984069 0.648494 0.077375 O\n0.120302 0.962262 0.157000 O\n0.510663 0.283784 0.237524 O\n0.600687 0.444620 0.489951 O\n0.890044 0.504327 0.495811 O\n0.109956 0.495673 0.504189 O\n0.484069 0.351506 0.422625 O\n0.881740 0.163591 0.637767 O\n0.129613 0.626730 0.822291 O\n0.621933 0.347945 0.359527 O\n0.489337 0.716216 0.762476 O\n0.561397 0.897461 0.169362 O\n0.897868 0.064162 0.508217 O\n0.878067 0.347945 0.859527 O\n0.810494 0.374007 0.329359 O\n0.310494 0.625993 0.170641 O\n0.745156 0.000624 0.439581 O\n0.172480 0.170314 0.659084 O\n0.244129 0.771234 0.266197 O\n0.116366 0.984003 0.987028 O\n0.550978 0.600061 0.331096 O\n0.602132 0.064162 0.008217 O\n0.671725 0.686854 0.652375 O\n0.015931 0.351506 0.922625 O\n0.438603 0.102539 0.830638 O\n0.755871 0.228766 0.733803 O\n0.629613 0.373270 0.677709 O\n0.061397 0.102539 0.330638 O\n0.754844 0.000624 0.939581 O\n0.349426 0.261048 0.960892 O\n0.481507 0.131921 0.082024 O\n0.689506 0.374007 0.829359 O\n0.616366 0.015997 0.512972 O\n0.383634 0.984003 0.487028 O\n0.876382 0.140122 0.309105 O\n0.989337 0.283784 0.737524 O\n0.849426 0.738952 0.539108 O\n0.518493 0.868079 0.917976 O\n0.144223 0.211558 0.044093 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"K",
"V",
"S",
"O"
],
"chemical_system": "K-O-S-V",
"density": 2.7129582967962764,
"density_atomic": 0.06827508711325736,
"volume": 2050.5283247425605,
"volume_molar": 8.820407288547635,
"formula_full": "K16 V12 S20 O92",
"formula_reduced": "K4V3S5O23",
"formula_anonymous": "A3B4C5D23",
"energy": -961.95023376,
"energy_per_atom": -6.871073098285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -878.34623376,
"band_gap": 2.8128,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8664342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.056000Z",
"spacegroup": 14
},
{
"id": "mp-1229190",
"created_at": "2022-09-04T14:42:17.379344Z",
"structure_string": "Ba1 Ca3 Zr16 P24 O96\n1.0\n8.935662 0.000000 0.000000\n-4.467665 15.036518 0.000000\n0.000074 -3.522714 15.913688\nBa Ca Zr P O\n1 3 16 24 96\ndirect\n0.500000 0.500000 0.000000 Ba\n0.749958 0.999819 0.749839 Ca\n0.000000 0.500000 0.500000 Ca\n0.250042 0.000181 0.250161 Ca\n0.462104 0.424240 0.189493 Zr\n0.712671 0.926619 0.936436 Zr\n0.212573 0.925350 0.436607 Zr\n0.963238 0.424863 0.684805 Zr\n0.787427 0.074650 0.563393 Zr\n0.036762 0.575137 0.315195 Zr\n0.537896 0.575760 0.810507 Zr\n0.287329 0.073381 0.063564 Zr\n0.589930 0.679901 0.550374 Zr\n0.840070 0.179934 0.300398 Zr\n0.339575 0.179468 0.800275 Zr\n0.090075 0.679969 0.050794 Zr\n0.660425 0.820532 0.199725 Zr\n0.909925 0.320031 0.949206 Zr\n0.410070 0.320099 0.449626 Zr\n0.159930 0.820066 0.699602 Zr\n0.250741 0.727214 0.492760 P\n0.500589 0.226323 0.242924 P\n0.000669 0.227083 0.742516 P\n0.753544 0.729460 0.991422 P\n0.659398 0.515605 0.387652 P\n0.909053 0.015509 0.136746 P\n0.409076 0.015450 0.636812 P\n0.156176 0.516390 0.884838 P\n0.900815 0.878422 0.568315 P\n0.149852 0.378261 0.318903 P\n0.651799 0.377486 0.815312 P\n0.400974 0.878238 0.068285 P\n0.999331 0.772917 0.257484 P\n0.246456 0.270540 0.008578 P\n0.749259 0.272786 0.507240 P\n0.499411 0.773677 0.757076 P\n0.590924 0.984550 0.363188 P\n0.843824 0.483610 0.115162 P\n0.340602 0.484395 0.612348 P\n0.090947 0.984491 0.863254 P\n0.348201 0.622514 0.184688 P\n0.599026 0.121762 0.931715 P\n0.099185 0.121578 0.431685 P\n0.850148 0.621739 0.681097 P\n0.003903 0.131532 0.357622 O\n0.255820 0.630285 0.107919 O\n0.754095 0.631795 0.607284 O\n0.503690 0.131745 0.857687 O\n0.816278 0.257187 0.420411 O\n0.066311 0.757085 0.170503 O\n0.566387 0.757641 0.670210 O\n0.317171 0.258955 0.922159 O\n0.658871 0.069174 0.326390 O\n0.905593 0.568065 0.076758 O\n0.408903 0.569353 0.576048 O\n0.159073 0.069340 0.826611 O\n0.245905 0.368205 0.392716 O\n0.496310 0.868255 0.142313 O\n0.996097 0.868468 0.642378 O\n0.744180 0.369715 0.892081 O\n0.433613 0.242359 0.329790 O\n0.682829 0.741045 0.077841 O\n0.183722 0.742813 0.579589 O\n0.933689 0.242915 0.829497 O\n0.591097 0.430647 0.423952 O\n0.840927 0.930660 0.173389 O\n0.341129 0.930826 0.673610 O\n0.094407 0.431935 0.923242 O\n0.771378 0.789910 0.531810 O\n0.020960 0.289747 0.282080 O\n0.521898 0.288615 0.781412 O\n0.271394 0.789608 0.031973 O\n0.421077 0.724956 0.499334 O\n0.671013 0.224485 0.249475 O\n0.170949 0.224787 0.749653 O\n0.922833 0.726047 0.000031 O\n0.614328 0.598564 0.436465 O\n0.864196 0.098359 0.186181 O\n0.364192 0.098362 0.686126 O\n0.111641 0.598337 0.936343 O\n0.478102 0.711385 0.218588 O\n0.728606 0.210392 0.968027 O\n0.228622 0.210090 0.468190 O\n0.979040 0.710253 0.717920 O\n0.829051 0.775213 0.250347 O\n0.077167 0.273953 0.999969 O\n0.578923 0.275044 0.500666 O\n0.328987 0.775515 0.750525 O\n0.635808 0.901638 0.313874 O\n0.888359 0.401663 0.063657 O\n0.385672 0.401436 0.563535 O\n0.135804 0.901641 0.813819 O\n0.102628 0.866887 0.309221 O\n0.345523 0.360829 0.066533 O\n0.852402 0.366693 0.558806 O\n0.602686 0.867337 0.809201 O\n0.408742 0.963150 0.357544 O\n0.662740 0.459095 0.115593 O\n0.158828 0.463181 0.606766 O\n0.908907 0.963460 0.857451 O\n0.423632 0.543931 0.158002 O\n0.675765 0.044471 0.897747 O\n0.175578 0.043941 0.397939 O\n0.926035 0.544092 0.647393 O\n0.147598 0.633307 0.441194 O\n0.397314 0.132663 0.190799 O\n0.897372 0.133113 0.690779 O\n0.654477 0.639171 0.933467 O\n0.841172 0.536819 0.393234 O\n0.091093 0.036540 0.142549 O\n0.591258 0.036850 0.642456 O\n0.337260 0.540905 0.884407 O\n0.824422 0.956059 0.602061 O\n0.073965 0.455908 0.352607 O\n0.576368 0.456069 0.841998 O\n0.324235 0.955529 0.102253 O\n0.995679 0.303634 0.696840 O\n0.245017 0.803861 0.447039 O\n0.495007 0.302738 0.197435 O\n0.749296 0.807797 0.948233 O\n0.091901 0.496736 0.792710 O\n0.348612 0.997180 0.543642 O\n0.599776 0.497415 0.294797 O\n0.848664 0.997450 0.043748 O\n0.761247 0.401038 0.744791 O\n0.008769 0.903960 0.497101 O\n0.257237 0.403756 0.247937 O\n0.508441 0.903914 0.997050 O\n0.250704 0.192203 0.051767 O\n0.504993 0.697262 0.802565 O\n0.754983 0.196139 0.552961 O\n0.004321 0.696366 0.303160 O\n0.151336 0.002550 0.956252 O\n0.400224 0.502585 0.705203 O\n0.651388 0.002820 0.456358 O\n0.908099 0.503264 0.207290 O\n0.491559 0.096086 0.002950 O\n0.742763 0.596244 0.752063 O\n0.991231 0.096040 0.502899 O\n0.238753 0.598962 0.255209 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Zr",
"P",
"O"
],
"chemical_system": "Ba-Ca-O-P-Zr",
"density": 3.1036980709963213,
"density_atomic": 0.06547615757756346,
"volume": 2138.1828925155714,
"volume_molar": 9.197455963823373,
"formula_full": "Ba1 Ca3 Zr16 P24 O96",
"formula_reduced": "BaCa3Zr16(PO4)24",
"formula_anonymous": "AB3C16D24E96",
"energy": -1204.65147674,
"energy_per_atom": -8.604653405285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.69947674,
"band_gap": 4.178100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3199871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.966000Z",
"spacegroup": 2
},
{
"id": "mp-581165",
"created_at": "2022-09-04T14:42:10.795400Z",
"structure_string": "Cs8 Xe4 Br16 F112\n1.0\n12.636396 0.000000 0.000000\n0.000000 12.891262 0.000000\n0.000000 0.000000 16.062772\nCs Xe Br F\n8 4 16 112\ndirect\n0.544958 0.985275 0.172090 Cs\n0.955042 0.014725 0.672090 Cs\n0.455042 0.485275 0.827910 Cs\n0.044958 0.985275 0.327910 Cs\n0.544958 0.514725 0.172090 Cs\n0.955042 0.485275 0.672090 Cs\n0.455042 0.014725 0.827910 Cs\n0.044958 0.514725 0.327910 Cs\n0.405581 0.250000 0.022190 Xe\n0.905581 0.250000 0.477810 Xe\n0.094419 0.750000 0.522190 Xe\n0.594419 0.750000 0.977810 Xe\n0.173808 0.750000 0.771026 Br\n0.326192 0.250000 0.271026 Br\n0.294021 0.011996 0.547156 Br\n0.673808 0.750000 0.728974 Br\n0.205979 0.988004 0.047156 Br\n0.319880 0.750000 0.321444 Br\n0.205979 0.511996 0.047156 Br\n0.794021 0.011996 0.952844 Br\n0.794021 0.488004 0.952844 Br\n0.294021 0.488004 0.547156 Br\n0.705979 0.511996 0.452844 Br\n0.819880 0.750000 0.178556 Br\n0.705979 0.988004 0.452844 Br\n0.680120 0.250000 0.678556 Br\n0.826192 0.250000 0.228974 Br\n0.180120 0.250000 0.821444 Br\n0.983330 0.750000 0.617728 F\n0.294170 0.347913 0.956230 F\n0.512569 0.609883 0.990239 F\n0.797780 0.574203 0.378611 F\n0.016670 0.250000 0.382272 F\n0.721010 0.427593 0.038640 F\n0.330975 0.348585 0.113877 F\n0.205830 0.652087 0.456230 F\n0.468284 0.250000 0.901480 F\n0.895597 0.969671 0.025221 F\n0.104403 0.469671 0.974779 F\n0.927663 0.149479 0.213959 F\n0.378642 0.971554 0.634816 F\n0.572337 0.649479 0.713959 F\n0.378974 0.750000 0.221584 F\n0.621358 0.028446 0.365184 F\n0.702220 0.425797 0.878611 F\n0.192595 0.750000 0.265883 F\n0.169025 0.651415 0.613877 F\n0.182942 0.750000 0.879897 F\n0.121026 0.250000 0.721584 F\n0.278990 0.927593 0.961360 F\n0.830975 0.151415 0.386123 F\n0.794170 0.152087 0.543770 F\n0.722905 0.349994 0.225854 F\n0.012569 0.609883 0.509761 F\n0.807405 0.250000 0.734117 F\n0.325619 0.891489 0.310425 F\n0.604403 0.030329 0.525221 F\n0.692595 0.750000 0.234117 F\n0.174381 0.108511 0.810425 F\n0.516670 0.250000 0.117728 F\n0.455212 0.750000 0.361182 F\n0.512569 0.890117 0.990239 F\n0.222905 0.150006 0.274146 F\n0.669025 0.651415 0.886123 F\n0.427663 0.149479 0.286041 F\n0.878974 0.750000 0.278416 F\n0.121358 0.028446 0.134816 F\n0.682942 0.750000 0.620103 F\n0.777095 0.650006 0.725854 F\n0.277095 0.849994 0.774146 F\n0.778990 0.927593 0.538640 F\n0.830975 0.348585 0.386123 F\n0.104403 0.030329 0.974779 F\n0.778990 0.572407 0.538640 F\n0.222905 0.349994 0.274146 F\n0.531716 0.750000 0.098520 F\n0.012569 0.890117 0.509761 F\n0.864309 0.370187 0.948044 F\n0.705830 0.652087 0.043770 F\n0.878642 0.528446 0.865184 F\n0.121358 0.471554 0.134816 F\n0.674381 0.108511 0.689575 F\n0.635691 0.629813 0.448044 F\n0.364309 0.370187 0.551956 F\n0.427663 0.350521 0.286041 F\n0.325619 0.608511 0.310425 F\n0.483330 0.750000 0.882272 F\n0.968284 0.250000 0.598520 F\n0.604403 0.469671 0.525221 F\n0.031716 0.750000 0.401480 F\n0.987431 0.109883 0.490239 F\n0.044788 0.250000 0.861182 F\n0.221010 0.427593 0.461360 F\n0.205830 0.847913 0.456230 F\n0.072337 0.649479 0.786041 F\n0.722905 0.150006 0.225854 F\n0.674381 0.391489 0.689575 F\n0.987431 0.390117 0.490239 F\n0.278990 0.572407 0.961360 F\n0.895597 0.530329 0.025221 F\n0.378642 0.528446 0.634816 F\n0.797780 0.925797 0.378611 F\n0.072337 0.850521 0.786041 F\n0.487431 0.390117 0.009761 F\n0.702220 0.074203 0.878611 F\n0.487431 0.109883 0.009761 F\n0.955213 0.750000 0.138818 F\n0.135691 0.629813 0.051956 F\n0.135691 0.870187 0.051956 F\n0.825619 0.608511 0.189575 F\n0.621358 0.471554 0.365184 F\n0.169025 0.848585 0.613877 F\n0.221010 0.072407 0.461360 F\n0.572337 0.850521 0.713959 F\n0.721010 0.072407 0.038640 F\n0.364309 0.129813 0.551956 F\n0.878642 0.971554 0.865184 F\n0.669025 0.848585 0.886123 F\n0.395597 0.969671 0.474779 F\n0.330975 0.151415 0.113877 F\n0.202220 0.425797 0.621389 F\n0.277095 0.650006 0.774146 F\n0.705830 0.847913 0.043770 F\n0.621026 0.250000 0.778416 F\n0.307405 0.250000 0.765883 F\n0.395597 0.530329 0.474779 F\n0.294170 0.152087 0.956230 F\n0.794170 0.347913 0.543770 F\n0.864309 0.129813 0.948044 F\n0.317058 0.250000 0.379897 F\n0.777095 0.849994 0.725854 F\n0.297780 0.925797 0.121389 F\n0.297780 0.574203 0.121389 F\n0.544787 0.250000 0.638818 F\n0.817058 0.250000 0.120103 F\n0.174381 0.391489 0.810425 F\n0.825619 0.891489 0.189575 F\n0.202220 0.074203 0.621389 F\n0.635691 0.870187 0.448044 F\n0.927663 0.350521 0.213959 F\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Cs",
"Xe",
"Br",
"F"
],
"chemical_system": "Br-Cs-F-Xe",
"density": 3.169709164022008,
"density_atomic": 0.053504323634540905,
"volume": 2616.6109669241737,
"volume_molar": 11.255428254983627,
"formula_full": "Cs8 Xe4 Br16 F112",
"formula_reduced": "Cs2Xe(BrF7)4",
"formula_anonymous": "AB2C4D28",
"energy": -453.3908964900001,
"energy_per_atom": -3.2385064035000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.64689649,
"band_gap": 2.9511000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.139601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.596000Z",
"spacegroup": 62
},
{
"id": "mp-1205090",
"created_at": "2022-09-04T14:40:57.685275Z",
"structure_string": "Mg4 B24 H48 O64\n1.0\n10.542041 0.000000 0.000000\n0.000000 10.906300 0.000000\n0.000000 0.974332 11.383946\nMg B H O\n4 24 48 64\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.102130 0.909360 0.254795 B\n0.602130 0.090640 0.245205 B\n0.897870 0.090640 0.745205 B\n0.397870 0.909360 0.754795 B\n0.104753 0.746436 0.099654 B\n0.604753 0.253564 0.400346 B\n0.895247 0.253564 0.900346 B\n0.395247 0.746436 0.599654 B\n0.888713 0.807406 0.193216 B\n0.388713 0.192594 0.306784 B\n0.111287 0.192594 0.806784 B\n0.611287 0.807406 0.693216 B\n0.910035 0.902489 0.382353 B\n0.410035 0.097511 0.117647 B\n0.089965 0.097511 0.617647 B\n0.589965 0.902489 0.882353 B\n0.915931 0.604156 0.115212 B\n0.415931 0.395844 0.384788 B\n0.084069 0.395844 0.884788 B\n0.584069 0.604156 0.615212 B\n0.297248 0.793928 0.209539 B\n0.797248 0.206072 0.290461 B\n0.702752 0.206072 0.790461 B\n0.202752 0.793928 0.709539 B\n0.166885 0.070082 0.171761 H\n0.666885 0.929918 0.328239 H\n0.833115 0.929918 0.828239 H\n0.333115 0.070082 0.671761 H\n0.778786 0.898467 0.057045 H\n0.278786 0.101533 0.442955 H\n0.221214 0.101533 0.942955 H\n0.721214 0.898467 0.557045 H\n0.180117 0.841520 0.949891 H\n0.680117 0.158480 0.550109 H\n0.819883 0.158480 0.050109 H\n0.319883 0.841520 0.449891 H\n0.468917 0.840167 0.267468 H\n0.968917 0.159833 0.232532 H\n0.531083 0.159833 0.732532 H\n0.031083 0.840167 0.767468 H\n0.898244 0.992135 0.532683 H\n0.398244 0.007865 0.967317 H\n0.101756 0.007865 0.467317 H\n0.601756 0.992135 0.032683 H\n0.907981 0.444406 0.039782 H\n0.407981 0.555594 0.460218 H\n0.092019 0.555594 0.960218 H\n0.592019 0.444406 0.539782 H\n0.168093 0.425532 0.681482 H\n0.668093 0.574468 0.818518 H\n0.831907 0.574468 0.318518 H\n0.331907 0.425532 0.181482 H\n0.200748 0.562806 0.628367 H\n0.700748 0.437194 0.871633 H\n0.799252 0.437194 0.371633 H\n0.299252 0.562806 0.128367 H\n0.020116 0.298466 0.373421 H\n0.520116 0.701534 0.126579 H\n0.979884 0.701534 0.626579 H\n0.479884 0.298466 0.873421 H\n0.159678 0.339663 0.401027 H\n0.659678 0.660337 0.098973 H\n0.840322 0.660337 0.598973 H\n0.340322 0.339663 0.901027 H\n0.791362 0.420778 0.616630 H\n0.291362 0.579222 0.883370 H\n0.208638 0.579222 0.383370 H\n0.708638 0.420778 0.116630 H\n0.895276 0.315831 0.654019 H\n0.395276 0.684169 0.845981 H\n0.104724 0.684169 0.345981 H\n0.604724 0.315831 0.154019 H\n0.088032 0.021845 0.172403 O\n0.588032 0.978155 0.327597 O\n0.911968 0.978155 0.827597 O\n0.411968 0.021845 0.672403 O\n0.865284 0.894364 0.091692 O\n0.365284 0.105636 0.408308 O\n0.134716 0.105636 0.908308 O\n0.634716 0.894364 0.591692 O\n0.103264 0.838834 0.997726 O\n0.603264 0.161166 0.502274 O\n0.896736 0.161166 0.002274 O\n0.396736 0.838834 0.497726 O\n0.427602 0.781822 0.218667 O\n0.927602 0.218178 0.281333 O\n0.572398 0.218178 0.781333 O\n0.072398 0.781822 0.718667 O\n0.849001 0.942366 0.478821 O\n0.349001 0.057634 0.021179 O\n0.150999 0.057634 0.521179 O\n0.650999 0.942366 0.978821 O\n0.861873 0.492562 0.096474 O\n0.361873 0.507438 0.403526 O\n0.138127 0.507438 0.903526 O\n0.638127 0.492562 0.596474 O\n0.035425 0.802376 0.201150 O\n0.535425 0.197624 0.298850 O\n0.964575 0.197624 0.798850 O\n0.464575 0.802376 0.701150 O\n0.038600 0.924298 0.366987 O\n0.538600 0.075702 0.133013 O\n0.961400 0.075702 0.633013 O\n0.461400 0.924298 0.866987 O\n0.234326 0.875232 0.274585 O\n0.734326 0.124768 0.225415 O\n0.765674 0.124768 0.725415 O\n0.265674 0.875232 0.774585 O\n0.235124 0.718369 0.137372 O\n0.735124 0.281631 0.362628 O\n0.764876 0.281631 0.862628 O\n0.264876 0.718369 0.637372 O\n0.036366 0.634257 0.075416 O\n0.536366 0.365743 0.424584 O\n0.963634 0.365743 0.924584 O\n0.463634 0.634257 0.575416 O\n0.843544 0.682032 0.177348 O\n0.343544 0.317968 0.322652 O\n0.156456 0.317968 0.822652 O\n0.656456 0.682032 0.677348 O\n0.838506 0.845459 0.303318 O\n0.338506 0.154541 0.196682 O\n0.161494 0.154541 0.696682 O\n0.661494 0.845459 0.803318 O\n0.153932 0.486864 0.614644 O\n0.653932 0.513136 0.885356 O\n0.846068 0.513136 0.385356 O\n0.346068 0.486864 0.114644 O\n0.879799 0.392725 0.606782 O\n0.379799 0.607275 0.893218 O\n0.120201 0.607275 0.393218 O\n0.620201 0.392725 0.106782 O\n0.072059 0.342571 0.428965 O\n0.572059 0.657429 0.071035 O\n0.927941 0.657429 0.571035 O\n0.427941 0.342571 0.928965 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Mg",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mg-O",
"density": 1.8129861199319364,
"density_atomic": 0.10696287512035588,
"volume": 1308.8653408247521,
"volume_molar": 5.630122370237167,
"formula_full": "Mg4 B24 H48 O64",
"formula_reduced": "MgB6(H3O4)4",
"formula_anonymous": "AB6C12D16",
"energy": -935.5462853199998,
"energy_per_atom": -6.682473466571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -891.57828532,
"band_gap": 5.4762,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.876000Z",
"spacegroup": 14
},
{
"id": "mp-1229309",
"created_at": "2022-09-04T14:39:32.958490Z",
"structure_string": "Ba8 Na8 Zr8 Si24 O92\n1.0\n0.000000 0.000000 -12.478896\n-8.230590 -10.489829 0.000000\n-8.261236 10.513919 0.000000\nBa Na Zr Si O\n8 8 8 24 92\ndirect\n0.459688 0.976576 0.318609 Ba\n0.538694 0.317880 0.977075 Ba\n0.961306 0.817880 0.477075 Ba\n0.040312 0.476576 0.818609 Ba\n0.540312 0.023424 0.681391 Ba\n0.461306 0.682120 0.022925 Ba\n0.038694 0.182120 0.522925 Ba\n0.959688 0.523424 0.181391 Ba\n0.750575 0.545220 0.953720 Na\n0.250576 0.954780 0.546280 Na\n0.249424 0.454780 0.046280 Na\n0.749425 0.045220 0.453720 Na\n0.398281 0.380500 0.449518 Na\n0.101719 0.880500 0.949518 Na\n0.601719 0.619500 0.550482 Na\n0.898281 0.119500 0.050482 Na\n0.735662 0.792708 0.209449 Zr\n0.264338 0.207292 0.790551 Zr\n0.235662 0.707292 0.290551 Zr\n0.764338 0.292708 0.709449 Zr\n0.245751 0.208201 0.286183 Zr\n0.745751 0.291799 0.213817 Zr\n0.754249 0.791799 0.713817 Zr\n0.254249 0.708201 0.786183 Zr\n0.522036 0.690574 0.308990 Si\n0.477964 0.309426 0.691010 Si\n0.022036 0.809426 0.191010 Si\n0.977964 0.190574 0.808990 Si\n0.498069 0.174911 0.174574 Si\n0.001931 0.674911 0.674574 Si\n0.501931 0.825089 0.825426 Si\n0.998069 0.325089 0.325426 Si\n0.689611 0.028071 0.159911 Si\n0.308147 0.155457 0.023966 Si\n0.191853 0.655457 0.523966 Si\n0.810389 0.528071 0.659911 Si\n0.310389 0.971929 0.840089 Si\n0.691853 0.844543 0.976034 Si\n0.808147 0.344543 0.476034 Si\n0.189611 0.471929 0.340089 Si\n0.332514 0.181409 0.536530 Si\n0.667401 0.537649 0.179801 Si\n0.832599 0.037649 0.679801 Si\n0.167486 0.681409 0.036530 Si\n0.667486 0.818591 0.463470 Si\n0.332599 0.462351 0.820199 Si\n0.167401 0.962351 0.320199 Si\n0.832514 0.318591 0.963470 Si\n0.428672 0.269987 0.573313 O\n0.568887 0.573365 0.263952 O\n0.931113 0.073365 0.763952 O\n0.071328 0.769987 0.073313 O\n0.571328 0.730013 0.426687 O\n0.431113 0.426635 0.736048 O\n0.068887 0.926635 0.236048 O\n0.928672 0.230013 0.926687 O\n0.393165 0.879406 0.120289 O\n0.606835 0.120594 0.879711 O\n0.893165 0.620594 0.379711 O\n0.106835 0.379406 0.620289 O\n0.412735 0.187329 0.267281 O\n0.584156 0.266350 0.180252 O\n0.915844 0.766350 0.680252 O\n0.087265 0.687329 0.767281 O\n0.587265 0.812671 0.732719 O\n0.415844 0.733650 0.819748 O\n0.084156 0.233650 0.319748 O\n0.912735 0.312671 0.232719 O\n0.227874 0.183798 0.123447 O\n0.768170 0.127840 0.184417 O\n0.731830 0.627840 0.684417 O\n0.272126 0.683798 0.623447 O\n0.772126 0.816202 0.876553 O\n0.231830 0.872160 0.815583 O\n0.268170 0.372160 0.315583 O\n0.727874 0.316202 0.376553 O\n0.715772 0.963232 0.040975 O\n0.284228 0.036768 0.959025 O\n0.215772 0.536768 0.459025 O\n0.784228 0.463232 0.540975 O\n0.896597 0.641807 0.915811 O\n0.102115 0.916269 0.639749 O\n0.397885 0.416269 0.139749 O\n0.603403 0.141807 0.415811 O\n0.103403 0.358193 0.084189 O\n0.897885 0.083731 0.360251 O\n0.602115 0.583731 0.860251 O\n0.396597 0.858193 0.584189 O\n0.564663 0.766320 0.237467 O\n0.435337 0.233680 0.762533 O\n0.064663 0.733680 0.262533 O\n0.935337 0.266320 0.737467 O\n0.694808 0.950622 0.237362 O\n0.305459 0.234270 0.947943 O\n0.194541 0.734270 0.447943 O\n0.805192 0.450622 0.737362 O\n0.305192 0.049378 0.762638 O\n0.694541 0.765730 0.052057 O\n0.805459 0.265730 0.552057 O\n0.194808 0.549378 0.262638 O\n0.233284 0.053543 0.285400 O\n0.772657 0.279242 0.055507 O\n0.727343 0.779242 0.555507 O\n0.266716 0.553543 0.785400 O\n0.766716 0.946457 0.714600 O\n0.227343 0.720758 0.944493 O\n0.272657 0.220758 0.444493 O\n0.733284 0.446457 0.214600 O\n0.386738 0.067127 0.507516 O\n0.614690 0.506688 0.064603 O\n0.885310 0.006688 0.564603 O\n0.113262 0.567127 0.007516 O\n0.613262 0.932873 0.492484 O\n0.385310 0.493312 0.935397 O\n0.114690 0.993312 0.435397 O\n0.886738 0.432873 0.992484 O\n0.561728 0.064877 0.167752 O\n0.434474 0.163778 0.064111 O\n0.065526 0.663778 0.564111 O\n0.938272 0.564877 0.667752 O\n0.438272 0.935123 0.832248 O\n0.565526 0.836222 0.935889 O\n0.934474 0.336222 0.435889 O\n0.061728 0.435123 0.332248 O\n0.893421 0.811635 0.186882 O\n0.106579 0.188365 0.813118 O\n0.393421 0.688365 0.313118 O\n0.606579 0.311635 0.686882 O\n0.243306 0.185468 0.628323 O\n0.755217 0.630876 0.184940 O\n0.744783 0.130876 0.684940 O\n0.256694 0.685468 0.128323 O\n0.756695 0.814532 0.371677 O\n0.244783 0.369124 0.815060 O\n0.255217 0.869124 0.315060 O\n0.743305 0.314532 0.871677 O\n0.586173 0.450690 0.408149 O\n0.913827 0.950690 0.908149 O\n0.413827 0.549310 0.591851 O\n0.086173 0.049310 0.091851 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Zr",
"Si",
"O"
],
"chemical_system": "Ba-Na-O-Si-Zr",
"density": 3.194894531209887,
"density_atomic": 0.0647764657005862,
"volume": 2161.2787682353137,
"volume_molar": 9.296803545651768,
"formula_full": "Ba8 Na8 Zr8 Si24 O92",
"formula_reduced": "Ba2Na2Zr2Si6O23",
"formula_anonymous": "A2B2C2D6E23",
"energy": -1058.31195693,
"energy_per_atom": -7.559371120928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -995.10795693,
"band_gap": 0.0088999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.810000Z",
"spacegroup": 14
},
{
"id": "mp-1218319",
"created_at": "2022-09-04T14:39:38.053879Z",
"structure_string": "Sr1 Ca3 Zr16 P24 O96\n1.0\n8.933878 0.000091 -0.000042\n-4.466950 2.578978 7.687361\n4.466615 -28.369768 7.687499\nSr Ca Zr P O\n1 3 16 24 96\ndirect\n0.750000 0.250000 0.750000 Sr\n0.999973 -0.000017 0.000001 Ca\n0.250000 0.750000 0.250000 Ca\n0.500027 0.500017 0.499999 Ca\n0.699538 0.738971 0.339908 Zr\n0.949540 0.488994 0.589854 Zr\n0.199448 0.238769 0.839941 Zr\n0.449541 0.988964 0.089906 Zr\n0.050458 0.511035 0.410093 Zr\n0.300551 0.261230 0.660059 Zr\n0.550460 0.011005 0.910145 Zr\n0.800461 0.761028 0.160091 Zr\n0.063597 0.339932 0.212721 Zr\n0.313615 0.089941 0.462717 Zr\n0.563327 0.838695 0.712459 Zr\n0.813411 0.590158 0.962892 Zr\n0.686589 0.909842 0.537108 Zr\n0.936673 0.661305 0.787541 Zr\n0.186385 0.410059 0.037283 Zr\n0.436403 0.160068 0.287279 Zr\n0.394844 0.878419 0.363498 P\n0.644879 0.628235 0.613428 P\n0.895821 0.379545 0.863974 P\n0.144867 0.128437 0.113503 P\n0.014404 0.984071 0.257834 P\n0.264414 0.734084 0.507840 P\n0.513658 0.485215 0.757986 P\n0.764413 0.234123 0.007849 P\n0.893173 0.802758 0.439124 P\n0.144440 0.554334 0.688957 P\n0.393136 0.302773 0.939143 P\n0.643124 0.052759 0.189144 P\n0.355133 0.371563 0.386497 P\n0.604179 0.120455 0.636026 P\n0.855121 0.871765 0.886572 P\n0.105156 0.621581 0.136502 P\n0.735587 0.265877 0.492151 P\n0.986342 0.014785 0.742014 P\n0.235586 0.765916 0.992160 P\n0.485596 0.515929 0.242166 P\n0.856876 0.447241 0.310856 P\n0.106864 0.197227 0.560857 P\n0.355560 0.945666 0.811043 P\n0.606827 0.697242 0.060876 P\n0.080816 0.350748 0.565813 O\n0.331827 0.100669 0.815632 O\n0.580836 0.850798 0.065816 O\n0.830862 0.600818 0.315814 O\n0.766532 0.287101 0.629019 O\n0.017132 0.037972 0.878754 O\n0.267069 0.787856 0.128758 O\n0.517058 0.537845 0.378756 O\n0.797831 0.381965 0.534573 O\n0.046997 0.131957 0.784383 O\n0.297901 0.882064 0.034570 O\n0.547855 0.632079 0.284574 O\n0.669138 0.899182 0.184186 O\n0.919164 0.649202 0.434184 O\n0.168173 0.399331 0.684368 O\n0.419184 0.149252 0.934187 O\n0.982942 0.962155 0.121244 O\n0.232931 0.712144 0.371242 O\n0.482868 0.462028 0.621246 O\n0.733468 0.212899 0.870981 O\n0.952145 0.867921 0.215426 O\n0.202099 0.617936 0.465430 O\n0.453003 0.368043 0.715617 O\n0.702169 0.118035 0.965427 O\n0.845057 0.831964 0.394932 O\n0.095376 0.581875 0.644678 O\n0.345079 0.331902 0.894928 O\n0.595043 0.081919 0.144936 O\n0.559554 0.864338 0.362533 O\n0.809568 0.614081 0.612493 O\n0.059776 0.364087 0.862745 O\n0.309573 0.114361 0.112533 O\n0.878999 0.927628 0.299260 O\n0.129005 0.677654 0.549256 O\n0.377937 0.427290 0.799290 O\n0.628982 0.177583 0.049264 O\n0.904957 0.418081 0.355064 O\n0.154921 0.168098 0.605072 O\n0.404624 0.918125 0.855322 O\n0.654943 0.668036 0.105068 O\n0.190427 0.385639 0.387467 O\n0.440224 0.135913 0.637255 O\n0.690432 0.885919 0.887507 O\n0.940446 0.635662 0.137467 O\n0.871018 0.322417 0.450736 O\n0.122063 0.072710 0.700710 O\n0.370995 0.822346 0.950744 O\n0.621001 0.572372 0.200740 O\n0.359733 0.315042 0.433507 O\n0.605757 0.058912 0.682348 O\n0.859758 0.815272 0.933586 O\n0.109762 0.565063 0.183506 O\n0.569849 0.267010 0.481561 O\n0.819256 0.010573 0.730810 O\n0.069905 0.767075 0.981574 O\n0.319843 0.516992 0.231560 O\n0.006093 0.476511 0.272066 O\n0.256138 0.226498 0.522071 O\n0.501798 0.969270 0.772060 O\n0.756099 0.726615 0.022117 O\n0.390238 0.934937 0.316494 O\n0.640242 0.684728 0.566414 O\n0.894243 0.441088 0.817652 O\n0.140267 0.184958 0.066493 O\n0.180157 0.983008 0.268440 O\n0.430095 0.732925 0.518426 O\n0.680744 0.489427 0.769190 O\n0.930151 0.232990 0.018439 O\n0.743901 0.773385 0.477883 O\n0.998202 0.530730 0.727940 O\n0.243862 0.273502 0.977929 O\n0.493907 0.023489 0.227934 O\n0.146423 0.258615 0.151915 O\n0.396429 0.008594 0.401918 O\n0.646683 0.758225 0.651695 O\n0.896680 0.508561 0.902578 O\n0.056965 0.161874 0.248619 O\n0.306934 0.911880 0.498628 O\n0.555208 0.661874 0.748586 O\n0.806902 0.411858 0.998673 O\n0.809735 0.208420 0.202087 O\n0.059723 0.958431 0.452088 O\n0.311117 0.708876 0.701630 O\n0.559670 0.458464 0.952089 O\n0.603320 0.991439 0.597422 O\n0.853317 0.741775 0.848305 O\n0.103571 0.491406 0.098082 O\n0.353577 0.241385 0.348085 O\n0.693098 0.088142 0.501327 O\n0.944792 0.838126 0.751414 O\n0.193066 0.588120 0.001372 O\n0.443035 0.338126 0.251381 O\n0.940330 0.041536 0.547911 O\n0.188883 0.791124 0.798370 O\n0.440277 0.541569 0.047912 O\n0.690265 0.291580 0.297913 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sr-Zr",
"density": 3.083383205455075,
"density_atomic": 0.06586682771831141,
"volume": 2125.5008757781584,
"volume_molar": 9.142903899599531,
"formula_full": "Sr1 Ca3 Zr16 P24 O96",
"formula_reduced": "SrCa3Zr16(PO4)24",
"formula_anonymous": "AB3C16D24E96",
"energy": -1204.51010369,
"energy_per_atom": -8.603643597785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.55810369,
"band_gap": 4.1966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.917000Z",
"spacegroup": 2
},
{
"id": "mp-1199306",
"created_at": "2022-09-04T14:39:23.722298Z",
"structure_string": "Co4 H64 C16 S16 N32 Cl8\n1.0\n13.579297 0.000000 0.000000\n0.000000 13.579297 0.000000\n0.000000 0.000000 9.463172\nCo H C S N Cl\n4 64 16 16 32 8\ndirect\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.750000 Co\n0.400715 0.903275 0.298306 H\n0.599285 0.096725 0.298306 H\n0.596725 0.900715 0.798306 H\n0.403275 0.099285 0.798306 H\n0.099285 0.596725 0.201694 H\n0.900715 0.403275 0.201694 H\n0.903275 0.599285 0.701694 H\n0.096725 0.400715 0.701694 H\n0.328702 0.852658 0.162324 H\n0.671298 0.147342 0.162324 H\n0.647342 0.828702 0.662324 H\n0.352658 0.171298 0.662324 H\n0.171298 0.647342 0.337676 H\n0.828702 0.352658 0.337676 H\n0.852658 0.671298 0.837676 H\n0.147342 0.328702 0.837676 H\n0.250733 0.951752 0.003873 H\n0.749267 0.048248 0.003873 H\n0.548248 0.750733 0.503873 H\n0.451752 0.249267 0.503873 H\n0.249267 0.548248 0.496127 H\n0.750733 0.451752 0.496127 H\n0.951752 0.749267 0.996127 H\n0.048248 0.250733 0.996127 H\n0.250660 0.080502 0.026259 H\n0.749340 0.919498 0.026259 H\n0.419498 0.750660 0.526259 H\n0.580502 0.249340 0.526259 H\n0.249340 0.419498 0.473741 H\n0.750660 0.580502 0.473741 H\n0.080502 0.749340 0.973741 H\n0.919498 0.250660 0.973741 H\n0.914543 0.059933 0.254112 H\n0.085457 0.940067 0.254112 H\n0.440067 0.414543 0.754112 H\n0.559933 0.585457 0.754112 H\n0.585457 0.440067 0.245888 H\n0.414543 0.559933 0.245888 H\n0.059933 0.085457 0.745888 H\n0.940067 0.914543 0.745888 H\n0.857324 0.138028 0.376957 H\n0.142676 0.861972 0.376957 H\n0.361972 0.357324 0.876957 H\n0.638028 0.642676 0.876957 H\n0.642676 0.361972 0.123043 H\n0.357324 0.638028 0.123043 H\n0.138028 0.142676 0.623043 H\n0.861972 0.857324 0.623043 H\n0.946016 0.253955 0.502550 H\n0.053984 0.746045 0.502550 H\n0.246045 0.446016 0.002550 H\n0.753955 0.553984 0.002550 H\n0.553984 0.246045 0.997450 H\n0.446016 0.753955 0.997450 H\n0.253955 0.053984 0.497450 H\n0.746045 0.946016 0.497450 H\n0.065041 0.282468 0.445370 H\n0.934959 0.717532 0.445370 H\n0.217532 0.565041 0.945370 H\n0.782468 0.434959 0.945370 H\n0.434959 0.217532 0.054630 H\n0.565041 0.782468 0.054630 H\n0.282468 0.934959 0.554630 H\n0.717532 0.065041 0.554630 H\n0.326496 0.003685 0.177018 C\n0.673504 0.996315 0.177018 C\n0.496315 0.826496 0.677018 C\n0.503685 0.173504 0.677018 C\n0.173504 0.496315 0.322982 C\n0.826496 0.503685 0.322982 C\n0.003685 0.673504 0.822982 C\n0.996315 0.326496 0.822982 C\n0.002615 0.168620 0.338992 C\n0.997385 0.831380 0.338992 C\n0.331380 0.502615 0.838992 C\n0.668620 0.497385 0.838992 C\n0.497385 0.331380 0.161008 C\n0.502615 0.668620 0.161008 C\n0.168620 0.997385 0.661008 C\n0.831380 0.002615 0.661008 C\n0.361271 0.104430 0.275434 S\n0.638729 0.895570 0.275434 S\n0.395570 0.861271 0.775434 S\n0.604430 0.138729 0.775434 S\n0.138729 0.395570 0.224566 S\n0.861271 0.604430 0.224566 S\n0.104430 0.638729 0.724566 S\n0.895570 0.361271 0.724566 S\n0.102393 0.142666 0.233309 S\n0.897607 0.857334 0.233309 S\n0.357334 0.602393 0.733309 S\n0.642666 0.397607 0.733309 S\n0.397607 0.357334 0.266691 S\n0.602393 0.642666 0.266691 S\n0.142666 0.897607 0.766691 S\n0.857334 0.102393 0.766691 S\n0.353257 0.912864 0.217079 N\n0.646743 0.087136 0.217079 N\n0.587136 0.853257 0.717079 N\n0.412864 0.146743 0.717079 N\n0.146743 0.587136 0.282921 N\n0.853257 0.412864 0.282921 N\n0.912864 0.646743 0.782921 N\n0.087136 0.353257 0.782921 N\n0.271471 0.012167 0.060340 N\n0.728529 0.987833 0.060340 N\n0.487833 0.771471 0.560340 N\n0.512167 0.228529 0.560340 N\n0.228529 0.487833 0.439660 N\n0.771471 0.512167 0.439660 N\n0.012167 0.728529 0.939660 N\n0.987833 0.271471 0.939660 N\n0.919098 0.117184 0.322973 N\n0.080902 0.882816 0.322973 N\n0.382816 0.419098 0.822973 N\n0.617184 0.580902 0.822973 N\n0.580902 0.382816 0.177027 N\n0.419098 0.617184 0.177027 N\n0.117184 0.080902 0.677027 N\n0.882816 0.919098 0.677027 N\n0.004367 0.239150 0.437621 N\n0.995633 0.760850 0.437621 N\n0.260850 0.504367 0.937621 N\n0.739150 0.495633 0.937621 N\n0.495633 0.260850 0.062379 N\n0.504367 0.739150 0.062379 N\n0.239150 0.995633 0.562379 N\n0.760850 0.004367 0.562379 N\n0.251115 0.241098 0.981434 Cl\n0.748885 0.758902 0.981434 Cl\n0.258902 0.751115 0.481434 Cl\n0.741098 0.248885 0.481434 Cl\n0.248885 0.258902 0.518566 Cl\n0.751115 0.741098 0.518566 Cl\n0.241098 0.748885 0.018566 Cl\n0.758902 0.251115 0.018566 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Co-H-N-S",
"density": 1.6532184534187597,
"density_atomic": 0.0802299880809859,
"volume": 1744.9834326122664,
"volume_molar": 7.506097039327888,
"formula_full": "Co4 H64 C16 S16 N32 Cl8",
"formula_reduced": "CoH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -802.74347311,
"energy_per_atom": -5.733881950785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -778.23147311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3769856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.313000Z",
"spacegroup": 86
},
{
"id": "mp-1196647",
"created_at": "2022-09-04T14:39:09.244674Z",
"structure_string": "Nd26 Mg4 Si8 B16 O86\n1.0\n16.097783 0.000000 0.000000\n0.000000 9.322977 0.000000\n0.000000 3.328616 11.454477\nNd Mg Si B O\n26 4 8 16 86\ndirect\n0.627073 0.321410 0.637994 Nd\n0.127073 0.678590 0.362006 Nd\n0.372927 0.678590 0.362006 Nd\n0.872927 0.321410 0.637994 Nd\n0.369328 0.822048 0.644494 Nd\n0.869328 0.177952 0.355506 Nd\n0.630672 0.177952 0.355506 Nd\n0.130672 0.822048 0.644494 Nd\n0.250000 0.053717 0.361973 Nd\n0.750000 0.946283 0.638027 Nd\n0.250000 0.461423 0.651586 Nd\n0.750000 0.538577 0.348414 Nd\n0.421766 0.142219 0.800437 Nd\n0.921766 0.857781 0.199563 Nd\n0.578234 0.857781 0.199563 Nd\n0.078234 0.142219 0.800437 Nd\n0.413648 0.358868 0.217273 Nd\n0.913648 0.641132 0.782727 Nd\n0.586352 0.641132 0.782727 Nd\n0.086352 0.358868 0.217273 Nd\n0.393261 0.739387 0.003316 Nd\n0.893261 0.260613 0.996684 Nd\n0.606739 0.260613 0.996684 Nd\n0.106739 0.739387 0.003316 Nd\n0.250000 0.271830 0.012260 Nd\n0.750000 0.728170 0.987740 Nd\n0.417311 0.245719 0.508842 Mg\n0.917311 0.754281 0.491158 Mg\n0.582689 0.754281 0.491158 Mg\n0.082689 0.245719 0.508842 Mg\n0.404527 0.042233 0.114325 Si\n0.904527 0.957767 0.885675 Si\n0.595473 0.957767 0.885675 Si\n0.095473 0.042233 0.114325 Si\n0.410572 0.464711 0.879471 Si\n0.910572 0.535289 0.120529 Si\n0.589428 0.535289 0.120529 Si\n0.089428 0.464711 0.879471 Si\n0.532791 0.990553 0.610084 B\n0.032791 0.009447 0.389916 B\n0.467209 0.009447 0.389916 B\n0.967209 0.990553 0.610084 B\n0.467429 0.492356 0.610138 B\n0.967429 0.507644 0.389862 B\n0.532571 0.507644 0.389862 B\n0.032571 0.492356 0.610138 B\n0.250000 0.142128 0.621048 B\n0.750000 0.857872 0.378952 B\n0.250000 0.870055 0.858161 B\n0.750000 0.129945 0.141839 B\n0.250000 0.528325 0.182782 B\n0.750000 0.471675 0.817218 B\n0.250000 0.350886 0.404565 B\n0.750000 0.649114 0.595435 B\n0.416797 0.861121 0.173954 O\n0.916797 0.138879 0.826046 O\n0.583203 0.138879 0.826046 O\n0.083203 0.861121 0.173954 O\n0.472025 0.160497 0.380435 O\n0.972025 0.839503 0.619565 O\n0.527975 0.839503 0.619565 O\n0.027975 0.160497 0.380435 O\n0.396147 0.924734 0.426239 O\n0.896147 0.075266 0.573761 O\n0.603853 0.075266 0.573761 O\n0.103853 0.924734 0.426239 O\n0.427787 0.645004 0.820617 O\n0.927787 0.354996 0.179383 O\n0.572213 0.354996 0.179383 O\n0.072213 0.645004 0.820617 O\n0.327216 0.919795 0.810879 O\n0.827216 0.080205 0.189121 O\n0.672784 0.080205 0.189121 O\n0.172784 0.919795 0.810879 O\n0.471622 0.338553 0.629990 O\n0.971622 0.661447 0.370010 O\n0.528378 0.661447 0.370010 O\n0.028378 0.338553 0.629990 O\n0.604499 0.424201 0.420306 O\n0.104499 0.575799 0.579694 O\n0.395501 0.575799 0.579694 O\n0.895501 0.424201 0.420306 O\n0.455597 0.443599 0.383472 O\n0.955597 0.556401 0.616528 O\n0.544403 0.556401 0.616528 O\n0.044403 0.443599 0.383472 O\n0.250000 0.019197 0.576272 O\n0.750000 0.980803 0.423728 O\n0.458758 0.053380 0.633129 O\n0.958758 0.946620 0.366871 O\n0.541242 0.946620 0.366871 O\n0.041242 0.053380 0.633129 O\n0.347301 0.131985 0.188798 O\n0.847301 0.868015 0.811202 O\n0.652699 0.868015 0.811202 O\n0.152699 0.131985 0.188798 O\n0.322034 0.214183 0.639197 O\n0.822034 0.785817 0.360803 O\n0.677966 0.785817 0.360803 O\n0.177966 0.214183 0.639197 O\n0.673693 0.409596 0.804636 O\n0.173693 0.590404 0.195364 O\n0.326307 0.590404 0.195364 O\n0.826307 0.409596 0.804636 O\n0.339641 0.374567 0.824703 O\n0.839641 0.625433 0.175297 O\n0.660359 0.625433 0.175297 O\n0.160359 0.374567 0.824703 O\n0.250000 0.483545 0.434643 O\n0.750000 0.516455 0.565357 O\n0.322185 0.277038 0.389981 O\n0.822185 0.722962 0.610019 O\n0.677815 0.722962 0.610019 O\n0.177815 0.277038 0.389981 O\n0.377842 0.451334 0.012524 O\n0.877842 0.548666 0.987476 O\n0.622158 0.548666 0.987476 O\n0.122158 0.451334 0.012524 O\n0.499778 0.384797 0.871876 O\n0.999778 0.615203 0.128124 O\n0.500222 0.615203 0.128124 O\n0.000222 0.384797 0.871876 O\n0.500978 0.102789 0.099346 O\n0.000978 0.897211 0.900654 O\n0.499022 0.897211 0.900654 O\n0.999022 0.102789 0.099346 O\n0.250000 0.820333 0.320000 O\n0.750000 0.179667 0.680000 O\n0.250000 0.687833 0.687113 O\n0.750000 0.312167 0.312887 O\n0.250000 0.387762 0.166126 O\n0.750000 0.612238 0.833874 O\n0.355150 0.077061 0.988844 O\n0.855150 0.922939 0.011156 O\n0.644850 0.922939 0.011156 O\n0.144850 0.077061 0.988844 O\n0.250000 0.758197 0.963944 O\n0.750000 0.241803 0.036056 O\n0.750000 0.227647 0.546574 O\n0.250000 0.772353 0.453426 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Nd",
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-Nd-O-Si",
"density": 5.429702553759078,
"density_atomic": 0.08143893574127309,
"volume": 1719.0794394068719,
"volume_molar": 7.394670258378623,
"formula_full": "Nd26 Mg4 Si8 B16 O86",
"formula_reduced": "Nd13Mg2Si4B8O43",
"formula_anonymous": "A2B4C8D13E43",
"energy": -1169.29291509,
"energy_per_atom": -8.352092250642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.30291509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8006902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.915000Z",
"spacegroup": 11
}
]
}