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=energy_uncorrected&page=66",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=64",
"results": [
{
"id": "mp-1268192",
"created_at": "2022-09-04T14:39:33.918273Z",
"structure_string": "Sr4 Ca28 Mn32 O88\n1.0\n10.898916 -0.027446 -0.078239\n-0.036373 15.607852 -0.009095\n-0.076348 -0.006804 10.843256\nSr Ca Mn O\n4 28 32 88\ndirect\n0.004177 0.117136 0.499536 Sr\n0.498072 0.387576 0.999844 Sr\n0.239961 0.388159 0.260763 Sr\n0.230766 0.116349 0.242595 Sr\n0.001382 0.108660 0.001418 Ca\n0.018339 0.627161 0.494959 Ca\n0.018489 0.627262 0.995990 Ca\n0.537000 0.126524 0.485331 Ca\n0.541602 0.125917 0.982565 Ca\n0.522633 0.625500 0.498137 Ca\n0.522168 0.625138 0.998875 Ca\n0.495246 0.392349 0.502825 Ca\n0.492240 0.857178 0.001259 Ca\n0.493827 0.856923 0.501554 Ca\n0.966546 0.387634 0.999298 Ca\n0.962910 0.386352 0.498124 Ca\n0.971117 0.872303 0.009094 Ca\n0.971446 0.873049 0.508614 Ca\n0.231009 0.395315 0.756409 Ca\n0.223852 0.871413 0.252849 Ca\n0.223587 0.870927 0.751186 Ca\n0.742309 0.392811 0.253229 Ca\n0.737123 0.389110 0.749626 Ca\n0.742818 0.861041 0.251964 Ca\n0.741703 0.861737 0.750063 Ca\n0.226148 0.111211 0.743547 Ca\n0.268951 0.629553 0.257760 Ca\n0.269435 0.629286 0.758275 Ca\n0.778760 0.118956 0.250139 Ca\n0.782867 0.119261 0.754818 Ca\n0.771439 0.625862 0.254050 Ca\n0.771209 0.625042 0.756705 Ca\n0.991196 0.991636 0.253841 Mn\n0.992423 0.991237 0.755155 Mn\n0.002185 0.503815 0.247911 Mn\n0.000679 0.503021 0.747934 Mn\n0.509977 0.982961 0.232399 Mn\n0.509254 0.983642 0.734950 Mn\n0.499914 0.506721 0.252376 Mn\n0.496894 0.505845 0.750596 Mn\n0.241826 0.994418 0.007855 Mn\n0.244312 0.994438 0.512801 Mn\n0.249604 0.506919 0.003795 Mn\n0.249140 0.506788 0.505820 Mn\n0.745183 0.996921 0.995366 Mn\n0.743003 0.998127 0.496325 Mn\n0.750335 0.504814 0.001603 Mn\n0.748238 0.504979 0.502770 Mn\n0.261632 0.240239 0.948879 Mn\n0.268089 0.240145 0.470596 Mn\n0.250516 0.752113 0.004710 Mn\n0.250949 0.752017 0.505247 Mn\n0.755979 0.249681 0.004958 Mn\n0.749287 0.251048 0.506306 Mn\n0.751033 0.747304 0.000844 Mn\n0.751237 0.746983 0.501528 Mn\n0.985517 0.255466 0.259169 Mn\n0.992294 0.255344 0.759790 Mn\n0.002134 0.748585 0.251351 Mn\n0.001783 0.748238 0.750928 Mn\n0.525566 0.257820 0.258764 Mn\n0.522167 0.255711 0.753103 Mn\n0.500221 0.746909 0.253719 Mn\n0.500261 0.746358 0.753801 Mn\n0.108331 0.776372 0.106028 O\n0.107955 0.776029 0.605594 O\n0.583728 0.251330 0.097096 O\n0.580242 0.258257 0.590877 O\n0.610921 0.765581 0.112279 O\n0.610832 0.764742 0.612393 O\n0.401913 0.207470 0.354997 O\n0.406367 0.199005 0.851010 O\n0.398014 0.729295 0.399587 O\n0.398124 0.729188 0.899769 O\n0.895307 0.242471 0.415470 O\n0.911726 0.237598 0.923558 O\n0.893137 0.728535 0.392728 O\n0.893297 0.728351 0.892579 O\n0.143006 0.242583 0.343048 O\n0.166728 0.249202 0.796597 O\n0.148476 0.735176 0.354638 O\n0.147754 0.734302 0.854657 O\n0.654468 0.216987 0.353288 O\n0.657556 0.221707 0.849785 O\n0.644847 0.726059 0.358204 O\n0.644307 0.725626 0.858184 O\n0.357891 0.774482 0.149057 O\n0.357994 0.773615 0.649492 O\n0.843355 0.275984 0.154907 O\n0.848019 0.274925 0.653303 O\n0.860239 0.767891 0.141458 O\n0.860598 0.768647 0.641318 O\n0.360465 0.488911 0.142393 O\n0.354289 0.488381 0.647091 O\n0.352537 0.992230 0.158791 O\n0.349487 0.992477 0.668972 O\n0.860349 0.483426 0.140203 O\n0.857524 0.481580 0.641801 O\n0.844422 0.977465 0.145268 O\n0.845973 0.979049 0.646994 O\n0.140536 0.009869 0.368493 O\n0.139676 0.011324 0.865189 O\n0.145947 0.520188 0.356364 O\n0.146600 0.519131 0.853967 O\n0.625494 0.030303 0.342896 O\n0.630480 0.028755 0.842332 O\n0.642964 0.522765 0.358959 O\n0.641668 0.518591 0.858014 O\n0.394359 0.516801 0.396967 O\n0.392740 0.520122 0.894343 O\n0.880492 0.014997 0.389650 O\n0.885932 0.014644 0.893927 O\n0.892586 0.517107 0.393393 O\n0.893902 0.518554 0.893121 O\n0.106898 0.479975 0.104388 O\n0.106016 0.476516 0.605043 O\n0.096992 0.982047 0.117519 O\n0.098432 0.979871 0.620096 O\n0.615092 0.489346 0.116520 O\n0.608292 0.487733 0.611674 O\n0.588173 0.991010 0.077637 O\n0.584994 0.991363 0.578657 O\n0.005810 0.379183 0.281512 O\n0.008492 0.378654 0.785877 O\n-0.000009 0.870332 0.291959 O\n0.000384 0.870571 0.793147 O\n0.500653 0.378912 0.277874 O\n0.495015 0.377414 0.769304 O\n0.517996 0.869517 0.291282 O\n0.518554 0.869169 0.790806 O\n0.486302 0.627817 0.213000 O\n0.486892 0.627108 0.711866 O\n0.994686 0.132429 0.216286 O\n0.000014 0.130353 0.727996 O\n0.994578 0.625124 0.212469 O\n0.993685 0.624423 0.711031 O\n0.237598 0.128690 0.016632 O\n0.254813 0.125425 0.531760 O\n0.236481 0.632344 0.040389 O\n0.236485 0.632002 0.540561 O\n0.750757 0.123801 0.036146 O\n0.746394 0.125595 0.541568 O\n0.744630 0.625726 0.037634 O\n0.744733 0.625140 0.540685 O\n0.282026 0.356033 0.497348 O\n0.267268 0.355754 0.985833 O\n0.281662 0.881172 0.464440 O\n0.279579 0.880805 0.961623 O\n0.740649 0.376815 0.468746 O\n0.746456 0.374981 0.966796 O\n0.748145 0.872745 0.466242 O\n0.749328 0.872803 0.963783 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.1761608367359715,
"density_atomic": 0.08241041510481865,
"volume": 1844.4270643057632,
"volume_molar": 7.307499607107157,
"formula_full": "Sr4 Ca28 Mn32 O88",
"formula_reduced": "SrCa7Mn8O22",
"formula_anonymous": "AB7C8D22",
"energy": -1172.40576886,
"energy_per_atom": -7.713195847763158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.57376886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.461000Z",
"spacegroup": 1
},
{
"id": "mp-1202567",
"created_at": "2022-09-04T14:46:02.125000Z",
"structure_string": "U8 P32 O96\n1.0\n15.121821 6.998997 0.000000\n-15.121821 6.998997 0.000000\n0.000000 0.015306 9.117294\nU P O\n8 32 96\ndirect\n0.069888 0.930112 0.250000 U\n0.930112 0.069888 0.750000 U\n0.060832 0.421524 0.251385 U\n0.578476 0.939168 0.248615 U\n0.939168 0.578476 0.748615 U\n0.421524 0.060832 0.751385 U\n0.568173 0.431827 0.250000 U\n0.431827 0.568173 0.750000 U\n0.847484 0.365125 0.013253 P\n0.634875 0.152516 0.486747 P\n0.152516 0.634875 0.986747 P\n0.365125 0.847484 0.513253 P\n0.347681 0.864768 0.027251 P\n0.135232 0.652319 0.472749 P\n0.652319 0.135232 0.972749 P\n0.864768 0.347681 0.527251 P\n0.136468 0.148871 0.018783 P\n0.851129 0.863532 0.481217 P\n0.863532 0.851129 0.981217 P\n0.148871 0.136468 0.518783 P\n0.634075 0.656683 0.021450 P\n0.343317 0.365925 0.478550 P\n0.365925 0.343317 0.978550 P\n0.656683 0.634075 0.521450 P\n0.015627 0.330618 0.639977 P\n0.669382 0.984373 0.860023 P\n0.984373 0.669382 0.360023 P\n0.330618 0.015627 0.139977 P\n0.515166 0.828945 0.634154 P\n0.171055 0.484834 0.865846 P\n0.484834 0.171055 0.365846 P\n0.828945 0.515166 0.134154 P\n0.327303 0.516561 0.362774 P\n0.483439 0.672697 0.137226 P\n0.672697 0.483439 0.637226 P\n0.516561 0.327303 0.862774 P\n0.832706 0.014002 0.364435 P\n0.985998 0.167294 0.135565 P\n0.167294 0.985998 0.635565 P\n0.014002 0.832706 0.864435 P\n0.259095 0.741135 0.048440 O\n0.258865 0.740905 0.451560 O\n0.740905 0.258865 0.951560 O\n0.741135 0.259095 0.548440 O\n0.432755 0.080669 0.243252 O\n0.919331 0.567245 0.256748 O\n0.567245 0.919331 0.756748 O\n0.080669 0.432755 0.743252 O\n0.928042 0.071958 0.250000 O\n0.071958 0.928042 0.750000 O\n0.424914 0.575086 0.250000 O\n0.575086 0.424914 0.750000 O\n0.703737 0.597443 0.631508 O\n0.402557 0.296263 0.868492 O\n0.296263 0.402557 0.368492 O\n0.597443 0.703737 0.131508 O\n0.195018 0.097822 0.626722 O\n0.902178 0.804982 0.873278 O\n0.804982 0.902178 0.373278 O\n0.097822 0.195018 0.126722 O\n0.199674 0.597635 0.877775 O\n0.402365 0.800326 0.622225 O\n0.800326 0.402365 0.122225 O\n0.597635 0.199674 0.377775 O\n0.695972 0.096139 0.861336 O\n0.903861 0.304028 0.638664 O\n0.304028 0.903861 0.138664 O\n0.096139 0.695972 0.361336 O\n0.241665 0.257279 0.957225 O\n0.742721 0.758335 0.542775 O\n0.758335 0.742721 0.042775 O\n0.257279 0.241665 0.457225 O\n0.899256 0.438897 0.883751 O\n0.561103 0.100744 0.616249 O\n0.100744 0.561103 0.116249 O\n0.438897 0.899256 0.383751 O\n0.089493 0.655321 0.906104 O\n0.344679 0.910507 0.593896 O\n0.910507 0.344679 0.093896 O\n0.655321 0.089493 0.406104 O\n0.350228 0.900865 0.875272 O\n0.099135 0.649772 0.624728 O\n0.649772 0.099135 0.124728 O\n0.900865 0.350228 0.375272 O\n0.447451 0.892292 0.083507 O\n0.107708 0.552549 0.416493 O\n0.552549 0.107708 0.916493 O\n0.892292 0.447451 0.583507 O\n0.905664 0.938807 0.608419 O\n0.061193 0.094336 0.891581 O\n0.094336 0.061193 0.391581 O\n0.938807 0.905664 0.108419 O\n0.911087 0.840903 0.396077 O\n0.159097 0.088913 0.103923 O\n0.088913 0.159097 0.603923 O\n0.840903 0.911087 0.896077 O\n0.345298 0.399480 0.632320 O\n0.600520 0.654702 0.867680 O\n0.654702 0.600520 0.367680 O\n0.399480 0.345298 0.132320 O\n0.444651 0.398132 0.418426 O\n0.601868 0.555349 0.081574 O\n0.555349 0.601868 0.581574 O\n0.398132 0.444651 0.918426 O\n0.064236 0.359885 0.490210 O\n0.640115 0.935764 0.009790 O\n0.935764 0.640115 0.509790 O\n0.359885 0.064235 0.990210 O\n0.759049 0.002799 0.780087 O\n0.997201 0.240951 0.719913 O\n0.240951 0.997201 0.219913 O\n0.002799 0.759049 0.280087 O\n0.573997 0.871462 0.492067 O\n0.128538 0.426003 0.007933 O\n0.426003 0.128538 0.507933 O\n0.871462 0.573997 0.992067 O\n0.263701 0.502184 0.798000 O\n0.497816 0.736299 0.702000 O\n0.736299 0.497816 0.202000 O\n0.502184 0.263701 0.298000 O\n0.568348 0.364387 0.010062 O\n0.635613 0.431652 0.489938 O\n0.431652 0.635613 0.989938 O\n0.364387 0.568348 0.510062 O\n0.762773 0.498352 0.710167 O\n0.501648 0.237227 0.789833 O\n0.237227 0.501648 0.289833 O\n0.498352 0.762773 0.210167 O\n0.069317 0.868843 0.009106 O\n0.131157 0.930683 0.490894 O\n0.930683 0.131157 0.990894 O\n0.868843 0.069317 0.509106 O\n0.258777 0.005064 0.710213 O\n0.994936 0.741223 0.789787 O\n0.741223 0.994936 0.289787 O\n0.005064 0.258777 0.210213 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"U",
"P",
"O"
],
"chemical_system": "O-P-U",
"density": 3.812832557068768,
"density_atomic": 0.07046980227587465,
"volume": 1929.904662816964,
"volume_molar": 8.545704068282422,
"formula_full": "U8 P32 O96",
"formula_reduced": "U(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -1124.41169315,
"energy_per_atom": -8.267733037867647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.45969315,
"band_gap": 0.0139,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6048809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.976000Z",
"spacegroup": 15
},
{
"id": "mp-667353",
"created_at": "2022-09-04T14:44:02.563374Z",
"structure_string": "Rb12 Ce8 N36 O108\n1.0\n13.976113 0.000000 0.000000\n0.000000 13.976113 0.000000\n0.000000 0.000000 13.976113\nRb Ce N O\n12 8 36 108\ndirect\n0.304504 0.445496 0.875000 Rb\n0.125000 0.804504 0.054504 Rb\n0.375000 0.195496 0.554504 Rb\n0.554504 0.375000 0.195496 Rb\n0.195496 0.554504 0.375000 Rb\n0.054504 0.125000 0.804504 Rb\n0.625000 0.695496 0.945496 Rb\n0.875000 0.304504 0.445496 Rb\n0.695496 0.945496 0.625000 Rb\n0.445496 0.875000 0.304504 Rb\n0.804504 0.054504 0.125000 Rb\n0.945496 0.625000 0.695496 Rb\n0.694933 0.305067 0.805067 Ce\n0.194933 0.194933 0.194933 Ce\n0.305067 0.805067 0.694933 Ce\n0.805067 0.694933 0.305067 Ce\n0.944933 0.444933 0.055067 Ce\n0.444933 0.055067 0.944933 Ce\n0.055067 0.944933 0.444933 Ce\n0.555067 0.555067 0.555067 Ce\n0.766164 0.625000 0.516164 N\n0.846310 0.388322 0.672922 N\n0.077078 0.361678 0.903690 N\n0.233836 0.125000 0.983836 N\n0.327078 0.346310 0.111678 N\n0.422922 0.638322 0.403690 N\n0.983836 0.233836 0.125000 N\n0.346310 0.111678 0.327078 N\n0.638322 0.403690 0.422922 N\n0.375000 0.016164 0.733836 N\n0.861678 0.596310 0.922922 N\n0.388322 0.672922 0.846310 N\n0.361678 0.903690 0.077078 N\n0.516164 0.766164 0.625000 N\n0.125000 0.983836 0.233836 N\n0.153690 0.888322 0.827078 N\n0.266164 0.875000 0.483836 N\n0.172922 0.653690 0.611678 N\n0.403690 0.422922 0.638322 N\n0.596310 0.922922 0.861678 N\n0.096310 0.577078 0.138322 N\n0.733836 0.375000 0.016164 N\n0.903690 0.077078 0.361678 N\n0.827078 0.153690 0.888322 N\n0.653690 0.611678 0.172922 N\n0.138322 0.096310 0.577078 N\n0.483836 0.266164 0.875000 N\n0.611678 0.172922 0.653690 N\n0.888322 0.827078 0.153690 N\n0.922922 0.861678 0.596310 N\n0.875000 0.483836 0.266164 N\n0.625000 0.516164 0.766164 N\n0.672922 0.846310 0.388322 N\n0.111678 0.327078 0.346310 N\n0.577078 0.138322 0.096310 N\n0.016164 0.733836 0.375000 N\n0.005455 0.151587 0.154360 O\n0.326573 0.074891 0.245524 O\n0.448588 0.400232 0.561700 O\n0.076573 0.495524 0.175109 O\n0.698588 0.688300 0.150232 O\n0.811700 0.849768 0.198588 O\n0.404360 0.098413 0.755455 O\n0.051412 0.599768 0.061700 O\n0.074515 0.381770 0.406317 O\n0.173427 0.925109 0.745524 O\n0.900232 0.938300 0.551412 O\n0.650232 0.801412 0.311700 O\n0.595640 0.598413 0.744545 O\n0.425485 0.618230 0.906317 O\n0.995524 0.324891 0.923427 O\n0.188300 0.349768 0.301412 O\n0.549191 0.200809 0.875000 O\n0.098413 0.755455 0.404360 O\n0.368230 0.675485 0.343683 O\n0.675109 0.423427 0.504476 O\n0.004476 0.824891 0.576573 O\n0.875000 0.549191 0.200809 O\n0.450809 0.700809 0.625000 O\n0.656317 0.868230 0.824515 O\n0.401587 0.244545 0.904360 O\n0.118230 0.593683 0.574515 O\n0.688300 0.150232 0.698588 O\n0.700809 0.625000 0.450809 O\n0.574891 0.254476 0.673427 O\n0.301412 0.188300 0.349768 O\n0.618230 0.906317 0.425485 O\n0.175485 0.156317 0.631770 O\n0.754476 0.826573 0.425109 O\n0.631770 0.175485 0.156317 O\n0.673427 0.574891 0.254476 O\n0.154360 0.005455 0.151587 O\n0.061700 0.051412 0.599768 O\n0.848413 0.654360 0.494545 O\n0.125000 0.049191 0.299191 O\n0.095640 0.901587 0.255455 O\n0.245524 0.326573 0.074891 O\n0.745524 0.173427 0.925109 O\n0.994545 0.651587 0.345640 O\n0.901587 0.255455 0.095640 O\n0.868230 0.824515 0.656317 O\n0.948588 0.099768 0.438300 O\n0.425109 0.754476 0.826573 O\n0.505455 0.348413 0.845640 O\n0.801412 0.311700 0.650232 O\n0.625000 0.450809 0.700809 O\n0.381770 0.406317 0.074515 O\n0.345640 0.994545 0.651587 O\n0.406317 0.074515 0.381770 O\n0.175109 0.076573 0.495524 O\n0.324891 0.923427 0.995524 O\n0.598413 0.744545 0.595640 O\n0.311700 0.650232 0.801412 O\n0.349768 0.301412 0.188300 O\n0.654360 0.494545 0.848413 O\n0.504476 0.675109 0.423427 O\n0.200809 0.875000 0.549191 O\n0.906317 0.425485 0.618230 O\n0.400232 0.561700 0.448588 O\n0.299191 0.125000 0.049191 O\n0.923427 0.995524 0.324891 O\n0.824891 0.576573 0.004476 O\n0.576573 0.004476 0.824891 O\n0.151587 0.154360 0.005455 O\n0.324515 0.843683 0.131770 O\n0.495524 0.175109 0.076573 O\n0.938300 0.551412 0.900232 O\n0.845640 0.505455 0.348413 O\n0.755455 0.404360 0.098413 O\n0.198588 0.811700 0.849768 O\n0.093683 0.925485 0.881770 O\n0.375000 0.950809 0.799191 O\n0.551412 0.900232 0.938300 O\n0.244545 0.904360 0.401587 O\n0.150232 0.698588 0.688300 O\n0.423427 0.504476 0.675109 O\n0.593683 0.574515 0.118230 O\n0.254476 0.673427 0.574891 O\n0.438300 0.948588 0.099768 O\n0.074891 0.245524 0.326573 O\n0.826573 0.425109 0.754476 O\n0.675485 0.343683 0.368230 O\n0.131770 0.324515 0.843683 O\n0.574515 0.118230 0.593683 O\n0.843683 0.131770 0.324515 O\n0.494545 0.848413 0.654360 O\n0.156317 0.631770 0.175485 O\n0.799191 0.375000 0.950809 O\n0.950809 0.799191 0.375000 O\n0.904360 0.401587 0.244545 O\n0.744545 0.595640 0.598413 O\n0.255455 0.095640 0.901587 O\n0.925485 0.881770 0.093683 O\n0.881770 0.093683 0.925485 O\n0.561700 0.448588 0.400232 O\n0.049191 0.299191 0.125000 O\n0.651587 0.345640 0.994545 O\n0.348413 0.845640 0.505455 O\n0.925109 0.745524 0.173427 O\n0.343683 0.368230 0.675485 O\n0.824515 0.656317 0.868230 O\n0.099768 0.438300 0.948588 O\n0.849768 0.198588 0.811700 O\n0.599768 0.061700 0.051412 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rb",
"Ce",
"N",
"O"
],
"chemical_system": "Ce-N-O-Rb",
"density": 2.6634028729600585,
"density_atomic": 0.06007373548979097,
"volume": 2729.978395098644,
"volume_molar": 10.024581809172517,
"formula_full": "Rb12 Ce8 N36 O108",
"formula_reduced": "Rb3Ce2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1132.41019653,
"energy_per_atom": -6.904940222743901,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.21419653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.024849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.874000Z",
"spacegroup": 213
},
{
"id": "mp-559577",
"created_at": "2022-09-04T14:41:34.135757Z",
"structure_string": "Na20 U16 W10 O88\n1.0\n11.937802 12.517687 0.000000\n-11.937802 12.517687 0.000000\n0.000000 0.560765 6.815896\nNa U W O\n20 16 10 88\ndirect\n0.872121 0.627466 0.316974 Na\n0.957706 0.546822 0.793990 Na\n0.952856 0.047144 0.250000 Na\n0.127879 0.372534 0.683026 Na\n0.788996 0.704895 0.827338 Na\n0.627466 0.872121 0.816974 Na\n0.392611 0.607389 0.250000 Na\n0.546822 0.957706 0.293990 Na\n0.893796 0.106204 0.750000 Na\n0.704895 0.788996 0.327338 Na\n0.106204 0.893796 0.250000 Na\n0.042294 0.453178 0.206010 Na\n0.372534 0.127879 0.183026 Na\n0.547416 0.452584 0.250000 Na\n0.211004 0.295105 0.172662 Na\n0.047144 0.952856 0.750000 Na\n0.453178 0.042294 0.706010 Na\n0.607389 0.392611 0.750000 Na\n0.452584 0.547416 0.750000 Na\n0.295105 0.211004 0.672662 Na\n0.502137 0.250679 0.484185 U\n0.592518 0.661154 0.045255 U\n0.250687 0.998278 0.904958 U\n0.001722 0.749313 0.595042 U\n0.998278 0.250687 0.404958 U\n0.749313 0.001722 0.095042 U\n0.838590 0.906321 0.626335 U\n0.661154 0.592518 0.545255 U\n0.407482 0.338846 0.954745 U\n0.749321 0.497863 0.015815 U\n0.906321 0.838590 0.126335 U\n0.497863 0.749321 0.515815 U\n0.093679 0.161410 0.873665 U\n0.161410 0.093679 0.373665 U\n0.338846 0.407482 0.454745 U\n0.250679 0.502137 0.984185 U\n0.662411 0.067373 0.622136 W\n0.569541 0.168988 0.963819 W\n0.932627 0.337589 0.877864 W\n0.430459 0.831012 0.036181 W\n0.337589 0.932627 0.377864 W\n0.168988 0.569541 0.463819 W\n0.831012 0.430459 0.536181 W\n0.246384 0.753616 0.250000 W\n0.067373 0.662411 0.122136 W\n0.753616 0.246384 0.750000 W\n0.667578 0.250643 0.914379 O\n0.742634 0.000164 0.723282 O\n0.670887 0.930291 0.125874 O\n0.999836 0.257366 0.776718 O\n0.805743 0.431156 0.280451 O\n0.654650 0.090211 0.932930 O\n0.159039 0.592251 0.147264 O\n0.928122 0.172182 0.442946 O\n0.593525 0.680295 0.365160 O\n0.981681 0.915008 0.109254 O\n0.814206 0.935522 0.320029 O\n0.069709 0.329113 0.374126 O\n0.086257 0.173341 0.550503 O\n0.570010 0.331195 0.475572 O\n0.064478 0.185794 0.179971 O\n0.156476 0.754061 0.125119 O\n0.749357 0.332422 0.585621 O\n0.689895 0.065786 0.359610 O\n0.754061 0.156476 0.625119 O\n0.407749 0.840961 0.352736 O\n0.245939 0.843524 0.374881 O\n0.406475 0.319705 0.634840 O\n0.897712 0.507029 0.513970 O\n0.511867 0.256340 0.855099 O\n0.418785 0.478480 0.421066 O\n0.492971 0.102288 0.986030 O\n0.934214 0.310105 0.140390 O\n0.438550 0.317296 0.258991 O\n0.592251 0.159039 0.647264 O\n0.682704 0.561450 0.241009 O\n0.826659 0.913743 0.949497 O\n0.317296 0.438550 0.758991 O\n0.760077 0.833190 0.646131 O\n0.102288 0.492971 0.486030 O\n0.071878 0.827818 0.557054 O\n0.172182 0.928122 0.942946 O\n0.090211 0.654650 0.432930 O\n0.830474 0.566834 0.000221 O\n0.331195 0.570010 0.975572 O\n0.744218 0.660197 0.512475 O\n0.239923 0.166810 0.353869 O\n0.840961 0.407749 0.852736 O\n0.843524 0.245939 0.874881 O\n0.935522 0.814206 0.820029 O\n0.310105 0.934214 0.640390 O\n0.431156 0.805743 0.780451 O\n0.827818 0.071878 0.057054 O\n0.930291 0.670887 0.625874 O\n0.668805 0.429990 0.024428 O\n0.478480 0.418785 0.921066 O\n0.909789 0.345350 0.567070 O\n0.000164 0.742634 0.223282 O\n0.084992 0.018319 0.390746 O\n0.065786 0.689895 0.859610 O\n0.257366 0.999836 0.276718 O\n0.488133 0.743660 0.144901 O\n0.329113 0.069709 0.874126 O\n0.256340 0.511867 0.355099 O\n0.185794 0.064478 0.679971 O\n0.586415 0.999049 0.631956 O\n0.561450 0.682704 0.741009 O\n0.339803 0.255782 0.987525 O\n0.018319 0.084992 0.890746 O\n0.000951 0.413585 0.868044 O\n0.999049 0.586415 0.131956 O\n0.194257 0.568844 0.719549 O\n0.521520 0.581215 0.078934 O\n0.433166 0.169526 0.499779 O\n0.166810 0.239923 0.853869 O\n0.743660 0.488133 0.644901 O\n0.581215 0.521520 0.578934 O\n0.169526 0.433166 0.999779 O\n0.913743 0.826659 0.449497 O\n0.429990 0.668805 0.524428 O\n0.680295 0.593525 0.865160 O\n0.915008 0.981681 0.609254 O\n0.332422 0.749357 0.085621 O\n0.568844 0.194257 0.219549 O\n0.255782 0.339803 0.487525 O\n0.566834 0.830474 0.500221 O\n0.833190 0.760077 0.146131 O\n0.413585 0.000951 0.368044 O\n0.319705 0.406475 0.134840 O\n0.250643 0.667578 0.414379 O\n0.173341 0.086257 0.050503 O\n0.507029 0.897712 0.013970 O\n0.345350 0.909789 0.067070 O\n0.660197 0.744218 0.012475 O\n",
"nsites": 134,
"nelements": 4,
"elements": [
"Na",
"U",
"W",
"O"
],
"chemical_system": "Na-O-U-W",
"density": 6.125673608851541,
"density_atomic": 0.06578144180195135,
"volume": 2037.0486922958416,
"volume_molar": 9.154771611924991,
"formula_full": "Na20 U16 W10 O88",
"formula_reduced": "Na10U8W5O44",
"formula_anonymous": "A5B8C10D44",
"energy": -1162.85987261,
"energy_per_atom": -8.678058750820895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.02387261,
"band_gap": 1.7426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4531689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.207000Z",
"spacegroup": 15
},
{
"id": "mp-600211",
"created_at": "2022-09-04T14:48:30.081068Z",
"structure_string": "Mo8 H104 C32 N8 O20 F24\n1.0\n11.005946 0.000000 0.000000\n0.000000 12.140280 0.000000\n0.000000 0.000000 14.092098\nMo H C N O F\n8 104 32 8 20 24\ndirect\n0.453995 0.253764 0.782867 Mo\n0.046005 0.753764 0.782867 Mo\n0.073799 0.245463 0.718241 Mo\n0.573799 0.245463 0.281759 Mo\n0.926201 0.745463 0.281759 Mo\n0.953995 0.253764 0.217133 Mo\n0.426201 0.745463 0.718241 Mo\n0.546005 0.753764 0.217133 Mo\n0.911486 0.116968 0.526636 H\n0.144253 0.049566 0.340076 H\n0.626136 0.485359 0.261474 H\n0.278894 0.370799 0.146716 H\n0.379643 0.120364 0.069243 H\n0.386399 0.515597 0.936349 H\n0.785406 0.388283 0.444746 H\n0.627900 0.476276 0.064164 H\n0.891983 0.621142 0.973865 H\n0.237728 0.615589 0.157634 H\n0.625111 0.368944 0.555867 H\n0.395568 0.475691 0.149614 H\n0.897293 0.009822 0.438368 H\n0.113601 0.015597 0.936349 H\n0.614230 0.382621 0.964702 H\n0.221106 0.870799 0.146716 H\n0.372100 0.976276 0.935836 H\n0.097710 0.472520 0.355430 H\n0.608249 0.875503 0.944882 H\n0.730868 0.386043 0.651759 H\n0.266170 0.865049 0.950542 H\n0.895568 0.475691 0.850386 H\n0.898178 0.414606 0.534238 H\n0.877148 0.010338 0.845713 H\n0.391751 0.375503 0.055118 H\n0.351734 0.648461 0.434856 H\n0.727448 0.120357 0.061260 H\n0.127176 0.012436 0.560711 H\n0.203190 0.626425 0.563560 H\n0.122852 0.510338 0.154287 H\n0.851734 0.648461 0.565144 H\n0.269132 0.886043 0.348241 H\n0.766170 0.865049 0.049458 H\n0.622852 0.510338 0.845713 H\n0.233830 0.365049 0.950542 H\n0.402290 0.972520 0.355430 H\n0.126136 0.485359 0.738526 H\n0.613601 0.015597 0.063651 H\n0.714594 0.888283 0.444746 H\n0.108249 0.875503 0.055118 H\n0.588514 0.616968 0.526636 H\n0.648266 0.148461 0.565144 H\n0.873864 0.985359 0.261474 H\n0.373864 0.985359 0.738526 H\n0.620357 0.620364 0.930757 H\n0.597710 0.472520 0.644570 H\n0.737728 0.615589 0.842366 H\n0.885770 0.882621 0.964702 H\n0.902290 0.972520 0.644570 H\n0.377148 0.010338 0.154287 H\n0.355747 0.549566 0.340076 H\n0.252950 0.418118 0.754545 H\n0.285406 0.388283 0.555254 H\n0.385770 0.882621 0.035298 H\n0.120357 0.620364 0.069243 H\n0.102707 0.509822 0.561632 H\n0.747050 0.918118 0.245455 H\n0.127900 0.476276 0.935836 H\n0.230868 0.386043 0.348241 H\n0.104432 0.975691 0.149614 H\n0.148266 0.148461 0.434856 H\n0.627176 0.012436 0.439289 H\n0.273550 0.139756 0.353795 H\n0.601822 0.914606 0.534238 H\n0.773550 0.139756 0.646205 H\n0.101822 0.914606 0.465762 H\n0.125111 0.368944 0.444133 H\n0.272552 0.620357 0.938740 H\n0.398178 0.414606 0.465762 H\n0.088514 0.616968 0.473364 H\n0.604432 0.975691 0.850386 H\n0.226450 0.639756 0.353795 H\n0.726450 0.639756 0.646205 H\n0.874889 0.868944 0.555867 H\n0.397293 0.009822 0.561632 H\n0.855747 0.549566 0.659924 H\n0.602707 0.509822 0.438368 H\n0.108017 0.121142 0.026135 H\n0.703190 0.626425 0.436440 H\n0.374889 0.868944 0.444133 H\n0.752950 0.418118 0.245455 H\n0.733830 0.365049 0.049458 H\n0.772552 0.620357 0.061260 H\n0.872100 0.976276 0.064164 H\n0.762272 0.115589 0.842366 H\n0.247050 0.918118 0.754545 H\n0.796810 0.126425 0.436440 H\n0.296810 0.126425 0.563560 H\n0.886399 0.515597 0.063651 H\n0.644253 0.049566 0.659924 H\n0.372824 0.512436 0.560711 H\n0.608017 0.121142 0.973865 H\n0.227448 0.120357 0.938740 H\n0.411486 0.116968 0.473364 H\n0.214594 0.888283 0.555254 H\n0.891751 0.375503 0.944882 H\n0.721106 0.870799 0.853284 H\n0.262272 0.115589 0.157634 H\n0.872824 0.512436 0.439289 H\n0.114230 0.382621 0.035298 H\n0.879643 0.120364 0.930757 H\n0.769132 0.886043 0.651759 H\n0.391983 0.621142 0.026135 H\n0.778894 0.370799 0.853284 H\n0.167460 0.428272 0.395860 C\n0.832531 0.569471 0.017510 C\n0.151147 0.570380 0.518394 C\n0.667469 0.069471 0.017510 C\n0.830891 0.451881 0.486737 C\n0.162713 0.924830 0.104327 C\n0.297397 0.592982 0.390695 C\n0.178740 0.566288 0.111557 C\n0.167469 0.069471 0.982490 C\n0.169109 0.951881 0.513263 C\n0.332540 0.928272 0.395860 C\n0.323350 0.925227 0.987219 C\n0.702603 0.092982 0.609305 C\n0.832540 0.928272 0.604140 C\n0.678740 0.566288 0.888443 C\n0.651147 0.570380 0.481606 C\n0.848853 0.070380 0.481606 C\n0.321260 0.066288 0.111557 C\n0.332531 0.569471 0.982490 C\n0.823350 0.925227 0.012781 C\n0.662713 0.924830 0.895673 C\n0.669109 0.951881 0.486737 C\n0.330891 0.451881 0.513263 C\n0.202603 0.092982 0.390695 C\n0.348853 0.070380 0.518394 C\n0.337287 0.424830 0.104327 C\n0.676650 0.425227 0.012781 C\n0.176650 0.425227 0.987219 C\n0.797397 0.592982 0.609305 C\n0.837287 0.424830 0.895673 C\n0.667460 0.428272 0.604140 C\n0.821260 0.066288 0.888443 C\n0.743483 0.998017 0.953621 N\n0.256517 0.498017 0.046379 N\n0.737174 0.510264 0.545763 N\n0.243483 0.998017 0.046379 N\n0.262826 0.010264 0.454237 N\n0.762826 0.010264 0.545763 N\n0.237174 0.510264 0.454237 N\n0.756517 0.498017 0.953621 N\n0.971145 0.609493 0.291788 O\n0.391759 0.769226 0.197495 O\n0.442392 0.318592 0.307132 O\n0.557608 0.818592 0.692868 O\n0.102481 0.887623 0.797335 O\n0.830005 0.914682 0.273139 O\n0.528855 0.109493 0.291788 O\n0.108241 0.269226 0.197495 O\n0.471145 0.609493 0.708212 O\n0.608241 0.269226 0.802505 O\n0.057608 0.818592 0.307132 O\n0.330005 0.914682 0.726861 O\n0.897519 0.387623 0.202665 O\n0.602481 0.887623 0.202665 O\n0.942392 0.318592 0.692868 O\n0.891759 0.769226 0.802505 O\n0.669995 0.414682 0.273139 O\n0.397519 0.387623 0.797335 O\n0.169995 0.414682 0.726861 O\n0.028855 0.109493 0.708212 O\n0.142948 0.254171 0.590341 F\n0.242177 0.708417 0.753908 F\n0.062028 0.257199 0.855581 F\n0.038335 0.586062 0.762376 F\n0.089860 0.707858 0.911660 F\n0.757823 0.208417 0.246092 F\n0.857052 0.754171 0.409659 F\n0.461665 0.086062 0.762376 F\n0.742177 0.708417 0.246092 F\n0.457148 0.255744 0.645530 F\n0.589860 0.707858 0.088340 F\n0.910140 0.207858 0.088340 F\n0.437972 0.757199 0.855581 F\n0.257823 0.208417 0.753908 F\n0.357052 0.754171 0.590341 F\n0.642948 0.254171 0.409659 F\n0.961665 0.086062 0.237624 F\n0.957148 0.255744 0.354470 F\n0.410140 0.207858 0.911660 F\n0.542852 0.755744 0.354470 F\n0.562028 0.257199 0.144419 F\n0.937972 0.757199 0.144419 F\n0.538335 0.586062 0.237624 F\n0.042852 0.755744 0.645530 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mo-N-O",
"density": 1.8913947515491305,
"density_atomic": 0.10409367361987978,
"volume": 1882.9194242460471,
"volume_molar": 5.7853090880346185,
"formula_full": "Mo8 H104 C32 N8 O20 F24",
"formula_reduced": "Mo2H26C8N2O5F6",
"formula_anonymous": "A2B2C5D6E8F26",
"energy": -1111.35157296,
"energy_per_atom": -5.670161086530613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.01957296,
"band_gap": 3.8239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.549000Z",
"spacegroup": 29
},
{
"id": "mp-557968",
"created_at": "2022-09-04T14:40:05.683917Z",
"structure_string": "Ba16 Ti16 Si16 O72 F16\n1.0\n8.872578 0.000000 0.000000\n0.000000 10.950901 0.000000\n0.000000 0.000000 19.042141\nBa Ti Si O F\n16 16 16 72 16\ndirect\n0.746946 0.699218 0.781338 Ba\n0.246946 0.699218 0.718662 Ba\n0.256473 0.503745 0.027158 Ba\n0.756473 0.996255 0.972842 Ba\n0.253054 0.199218 0.718662 Ba\n0.753054 0.199218 0.781338 Ba\n0.253054 0.300782 0.218662 Ba\n0.756473 0.503745 0.472842 Ba\n0.743527 0.003745 0.472842 Ba\n0.753054 0.300782 0.281338 Ba\n0.746946 0.800782 0.281338 Ba\n0.243527 0.003745 0.027158 Ba\n0.246946 0.800782 0.218662 Ba\n0.743527 0.496255 0.972842 Ba\n0.243527 0.496255 0.527158 Ba\n0.256473 0.996255 0.527158 Ba\n0.050484 0.237624 0.922743 Ti\n0.969064 0.540623 0.162287 Ti\n0.969064 0.959377 0.662287 Ti\n0.949516 0.762376 0.077257 Ti\n0.030936 0.459377 0.837713 Ti\n0.449516 0.762376 0.422743 Ti\n0.550484 0.237624 0.577257 Ti\n0.449516 0.737624 0.922743 Ti\n0.550484 0.262376 0.077257 Ti\n0.530936 0.040623 0.162287 Ti\n0.530936 0.459377 0.662287 Ti\n0.030936 0.040623 0.337713 Ti\n0.949516 0.737624 0.577257 Ti\n0.469064 0.540623 0.337713 Ti\n0.050484 0.262376 0.422743 Ti\n0.469064 0.959377 0.837713 Ti\n0.583976 0.517473 0.168788 Si\n0.416024 0.482527 0.831212 Si\n0.083976 0.982527 0.831212 Si\n0.440330 0.258596 0.409916 Si\n0.559670 0.741404 0.590084 Si\n0.440330 0.241404 0.909916 Si\n0.916024 0.482527 0.668788 Si\n0.059670 0.758596 0.409916 Si\n0.059670 0.741404 0.909916 Si\n0.940330 0.258596 0.090084 Si\n0.083976 0.517473 0.331212 Si\n0.940330 0.241404 0.590084 Si\n0.916024 0.017473 0.168788 Si\n0.416024 0.017473 0.331212 Si\n0.583976 0.982527 0.668788 Si\n0.559670 0.758596 0.090084 Si\n0.733034 0.996684 0.174585 O\n0.980705 0.808458 0.977222 O\n0.970147 0.620992 0.882592 O\n0.519295 0.191542 0.477222 O\n0.493165 0.970738 0.258297 O\n0.970147 0.879008 0.382592 O\n0.233034 0.996684 0.325415 O\n0.953784 0.790405 0.677584 O\n0.766966 0.496684 0.174585 O\n0.262885 0.285144 0.429134 O\n0.762885 0.214856 0.570866 O\n0.470147 0.620992 0.617408 O\n0.737115 0.785144 0.070866 O\n0.506835 0.470738 0.241703 O\n0.529853 0.120992 0.882592 O\n0.446810 0.166398 0.339766 O\n0.546216 0.209595 0.177584 O\n0.980705 0.691542 0.477222 O\n0.461547 0.905127 0.937092 O\n0.453784 0.790405 0.822416 O\n0.538453 0.405127 0.562908 O\n0.538453 0.094873 0.062908 O\n0.053190 0.666398 0.339766 O\n0.029853 0.120992 0.617408 O\n0.480705 0.691542 0.022778 O\n0.053190 0.833602 0.839766 O\n0.046216 0.209595 0.322416 O\n0.019295 0.308458 0.522778 O\n0.029853 0.379008 0.117408 O\n0.262885 0.214856 0.929134 O\n0.946810 0.166398 0.160234 O\n0.737115 0.714856 0.570866 O\n0.493165 0.529262 0.758297 O\n0.977690 0.555367 0.600479 O\n0.553190 0.666398 0.160234 O\n0.046216 0.290405 0.822416 O\n0.266966 0.496684 0.325415 O\n0.477690 0.555367 0.899521 O\n0.762885 0.285144 0.070866 O\n0.266966 0.003316 0.825415 O\n0.733034 0.503316 0.674585 O\n0.470147 0.879008 0.117408 O\n0.766966 0.003316 0.674585 O\n0.461547 0.594873 0.437092 O\n0.553190 0.833602 0.660234 O\n0.977690 0.944633 0.100479 O\n0.038453 0.094873 0.437092 O\n0.961547 0.905127 0.562908 O\n0.022310 0.055367 0.899521 O\n0.237115 0.785144 0.429134 O\n0.522310 0.444633 0.100479 O\n0.953784 0.709595 0.177584 O\n0.961547 0.594873 0.062908 O\n0.522310 0.055367 0.600479 O\n0.480705 0.808458 0.522778 O\n0.237115 0.714856 0.929134 O\n0.993165 0.529262 0.741703 O\n0.019295 0.191542 0.022778 O\n0.022310 0.444633 0.399521 O\n0.946810 0.333602 0.660234 O\n0.529853 0.379008 0.382592 O\n0.006835 0.470738 0.258297 O\n0.477690 0.944633 0.399521 O\n0.038453 0.405127 0.937092 O\n0.233034 0.503316 0.825415 O\n0.006835 0.029262 0.758297 O\n0.519295 0.308458 0.977222 O\n0.546216 0.290405 0.677584 O\n0.453784 0.709595 0.322416 O\n0.993165 0.970738 0.241703 O\n0.506835 0.029262 0.741703 O\n0.446810 0.333602 0.839766 O\n0.822812 0.271694 0.416654 F\n0.299016 0.057967 0.164026 F\n0.799016 0.057967 0.335974 F\n0.200984 0.557967 0.164026 F\n0.677188 0.728306 0.916654 F\n0.822812 0.228306 0.916654 F\n0.299016 0.442033 0.664026 F\n0.322812 0.228306 0.583346 F\n0.700984 0.557967 0.335974 F\n0.200984 0.942033 0.664026 F\n0.322812 0.271694 0.083346 F\n0.700984 0.942033 0.835974 F\n0.677188 0.771694 0.416654 F\n0.177188 0.771694 0.083346 F\n0.799016 0.442033 0.835974 F\n0.177188 0.728306 0.583346 F\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-O-Si-Ti",
"density": 4.369383716427951,
"density_atomic": 0.07350611216777961,
"volume": 1850.1862768850633,
"volume_molar": 8.192707493839842,
"formula_full": "Ba16 Ti16 Si16 O72 F16",
"formula_reduced": "Ba2Ti2Si2O9F2",
"formula_anonymous": "A2B2C2D2E9",
"energy": -1114.70332287,
"energy_per_atom": -8.196347962279411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.84732287,
"band_gap": 3.3266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.133000Z",
"spacegroup": 61
},
{
"id": "mp-849748",
"created_at": "2022-09-04T14:42:00.243991Z",
"structure_string": "Na8 Mg8 P24 H64 O80\n1.0\n9.148748 0.000000 0.000000\n0.000000 14.843102 0.000000\n0.000000 0.000000 14.963959\nNa Mg P H O\n8 8 24 64 80\ndirect\n0.562774 0.066160 0.341397 Na\n0.937226 0.066160 0.841397 Na\n0.062774 0.433840 0.341397 Na\n0.437226 0.433840 0.841397 Na\n0.562774 0.566160 0.158603 Na\n0.937226 0.566160 0.658603 Na\n0.062774 0.933840 0.158603 Na\n0.437226 0.933840 0.658603 Na\n0.947659 0.046199 0.340281 Mg\n0.552341 0.046199 0.840281 Mg\n0.447659 0.453801 0.340281 Mg\n0.052341 0.453801 0.840281 Mg\n0.552341 0.546199 0.659719 Mg\n0.947659 0.546199 0.159719 Mg\n0.052341 0.953801 0.659719 Mg\n0.447659 0.953801 0.159719 Mg\n0.725697 0.008101 0.029895 P\n0.774303 0.008101 0.529895 P\n0.237967 0.119168 0.223983 P\n0.262033 0.119168 0.723983 P\n0.966088 0.238387 0.468504 P\n0.533912 0.238387 0.968504 P\n0.033912 0.261613 0.968504 P\n0.466088 0.261613 0.468504 P\n0.737967 0.380832 0.223983 P\n0.762033 0.380832 0.723983 P\n0.225697 0.491899 0.029895 P\n0.274303 0.491899 0.529895 P\n0.774303 0.508101 0.970105 P\n0.725697 0.508101 0.470105 P\n0.237967 0.619168 0.276017 P\n0.262033 0.619168 0.776017 P\n0.533912 0.738387 0.531496 P\n0.966088 0.738387 0.031496 P\n0.033912 0.761613 0.531496 P\n0.466088 0.761613 0.031496 P\n0.737967 0.880832 0.276017 P\n0.762033 0.880832 0.776017 P\n0.274303 0.991899 0.970105 P\n0.225697 0.991899 0.470105 P\n0.254939 0.084223 0.458732 H\n0.245061 0.084223 0.958732 H\n0.584926 0.101532 0.533454 H\n0.915074 0.101532 0.033454 H\n0.801303 0.101092 0.198416 H\n0.698697 0.101092 0.698416 H\n0.518449 0.140547 0.077788 H\n0.981551 0.140547 0.577788 H\n0.228443 0.161418 0.140064 H\n0.271557 0.161418 0.640064 H\n0.787318 0.182924 0.266672 H\n0.712682 0.182924 0.766672 H\n0.152878 0.196629 0.336578 H\n0.347122 0.196629 0.836578 H\n0.811800 0.237352 0.469357 H\n0.688200 0.237352 0.969357 H\n0.311800 0.262648 0.469357 H\n0.188200 0.262648 0.969357 H\n0.652878 0.303371 0.336578 H\n0.847122 0.303371 0.836578 H\n0.287318 0.317076 0.266672 H\n0.212682 0.317076 0.766672 H\n0.728443 0.338582 0.140064 H\n0.771557 0.338582 0.640064 H\n0.018449 0.359453 0.077788 H\n0.481551 0.359453 0.577788 H\n0.301303 0.398908 0.198416 H\n0.198697 0.398908 0.698416 H\n0.415074 0.398468 0.033454 H\n0.084926 0.398468 0.533454 H\n0.754939 0.415777 0.458732 H\n0.745061 0.415777 0.958732 H\n0.245061 0.584223 0.541268 H\n0.254939 0.584223 0.041268 H\n0.584926 0.601532 0.966546 H\n0.915074 0.601532 0.466546 H\n0.698697 0.601092 0.801584 H\n0.801303 0.601092 0.301584 H\n0.981551 0.640547 0.922212 H\n0.518449 0.640547 0.422212 H\n0.228443 0.661418 0.359936 H\n0.271557 0.661418 0.859936 H\n0.712682 0.682924 0.733328 H\n0.787318 0.682924 0.233328 H\n0.152878 0.696629 0.163422 H\n0.347122 0.696629 0.663422 H\n0.688200 0.737352 0.530643 H\n0.811800 0.737352 0.030643 H\n0.188200 0.762648 0.530643 H\n0.311800 0.762648 0.030643 H\n0.652878 0.803371 0.163422 H\n0.847122 0.803371 0.663422 H\n0.212682 0.817076 0.733328 H\n0.287318 0.817076 0.233328 H\n0.728443 0.838582 0.359936 H\n0.771557 0.838582 0.859936 H\n0.481551 0.859453 0.922212 H\n0.018449 0.859453 0.422212 H\n0.198697 0.898908 0.801584 H\n0.301303 0.898908 0.301584 H\n0.084926 0.898468 0.966546 H\n0.415074 0.898468 0.466546 H\n0.745061 0.915777 0.541268 H\n0.754939 0.915777 0.041268 H\n0.779102 0.031284 0.431279 O\n0.720898 0.031284 0.931279 O\n0.590342 0.031476 0.084519 O\n0.909658 0.031476 0.584519 O\n0.866098 0.054972 0.074770 O\n0.633902 0.054972 0.574770 O\n0.100460 0.064366 0.240393 O\n0.399540 0.064366 0.740393 O\n0.382858 0.069572 0.228792 O\n0.117142 0.069572 0.728792 O\n0.788097 0.116367 0.261687 O\n0.711903 0.116367 0.761687 O\n0.521059 0.165670 0.458834 O\n0.978941 0.165670 0.958834 O\n0.015785 0.172757 0.395500 O\n0.484215 0.172757 0.895500 O\n0.240972 0.201376 0.294012 O\n0.259028 0.201376 0.794012 O\n0.013852 0.204018 0.565162 O\n0.486148 0.204018 0.065162 O\n0.513852 0.295982 0.565162 O\n0.986148 0.295982 0.065162 O\n0.740972 0.298624 0.294012 O\n0.759028 0.298624 0.794012 O\n0.515785 0.327243 0.395500 O\n0.984215 0.327243 0.895500 O\n0.021059 0.334330 0.458834 O\n0.478941 0.334330 0.958834 O\n0.288097 0.383633 0.261687 O\n0.211903 0.383633 0.761687 O\n0.617142 0.430428 0.728792 O\n0.882858 0.430428 0.228792 O\n0.600460 0.435634 0.240393 O\n0.899540 0.435634 0.740393 O\n0.366098 0.445028 0.074770 O\n0.133902 0.445028 0.574770 O\n0.090342 0.468524 0.084519 O\n0.409658 0.468524 0.584519 O\n0.279102 0.468716 0.431279 O\n0.220898 0.468716 0.931279 O\n0.779102 0.531284 0.068721 O\n0.720898 0.531284 0.568721 O\n0.590342 0.531476 0.415481 O\n0.909658 0.531476 0.915481 O\n0.633902 0.554972 0.925230 O\n0.866098 0.554972 0.425230 O\n0.100460 0.564366 0.259607 O\n0.399540 0.564366 0.759607 O\n0.117142 0.569572 0.771208 O\n0.382858 0.569572 0.271208 O\n0.711903 0.616367 0.738313 O\n0.788097 0.616367 0.238313 O\n0.521059 0.665670 0.041166 O\n0.978941 0.665670 0.541166 O\n0.015785 0.672757 0.104500 O\n0.484215 0.672757 0.604500 O\n0.240972 0.701376 0.205988 O\n0.259028 0.701376 0.705988 O\n0.013852 0.704018 0.934838 O\n0.486148 0.704018 0.434838 O\n0.513852 0.795982 0.934838 O\n0.986148 0.795982 0.434838 O\n0.740972 0.798624 0.205988 O\n0.759028 0.798624 0.705988 O\n0.515785 0.827243 0.104500 O\n0.984215 0.827243 0.604500 O\n0.021059 0.834330 0.041166 O\n0.478941 0.834330 0.541166 O\n0.211903 0.883633 0.738313 O\n0.288097 0.883633 0.238313 O\n0.617142 0.930428 0.771208 O\n0.882858 0.930428 0.271208 O\n0.600460 0.935634 0.259607 O\n0.899540 0.935634 0.759607 O\n0.133902 0.945028 0.925230 O\n0.366098 0.945028 0.425230 O\n0.409658 0.968524 0.915481 O\n0.090342 0.968524 0.415481 O\n0.220898 0.968716 0.568721 O\n0.279102 0.968716 0.068721 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 2.0153131423623893,
"density_atomic": 0.09054927477159333,
"volume": 2032.042779626144,
"volume_molar": 6.6506780702447275,
"formula_full": "Na8 Mg8 P24 H64 O80",
"formula_reduced": "NaMgP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1112.66815128,
"energy_per_atom": -6.047109517826088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.70815128,
"band_gap": 6.4413,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.833000Z",
"spacegroup": 61
},
{
"id": "mp-1200316",
"created_at": "2022-09-04T14:40:28.120842Z",
"structure_string": "Sn4 Hg1 B44 H124 C24 N8 Cl2\n1.0\n-7.898025 -7.898025 10.755277\n-7.898025 7.898025 -10.755277\n7.898025 -7.898025 -10.755277\nSn Hg B H C N Cl\n4 1 44 124 24 8 2\ndirect\n0.768362 0.947378 0.947378 Sn\n0.231638 0.179017 0.179017 Sn\n-0.000000 0.052622 0.820983 Sn\n-0.000000 0.820983 0.052622 Sn\n-0.000000 -0.000000 -0.000000 Hg\n0.669415 0.943010 0.026494 B\n0.330585 0.357079 0.273595 B\n0.083484 0.056990 0.726405 B\n0.916516 0.642921 0.973506 B\n0.916516 0.973506 0.642921 B\n0.083484 0.726405 0.056990 B\n0.669415 0.026494 0.943010 B\n0.330585 0.273595 0.357079 B\n0.605981 0.810089 0.945072 B\n0.394019 0.339091 0.204108 B\n0.134984 0.189911 0.795892 B\n0.865016 0.660909 0.054928 B\n0.865016 0.054928 0.660909 B\n0.134984 0.795892 0.189911 B\n0.605981 0.945072 0.810089 B\n0.394019 0.204108 0.339091 B\n0.566927 0.811402 0.811402 B\n0.433073 0.244475 0.244475 B\n0.000000 0.188598 0.755525 B\n0.000000 0.755525 0.188598 B\n0.457495 0.759769 0.839527 B\n0.542505 0.382032 0.302274 B\n0.079758 0.240231 0.697726 B\n0.920242 0.617968 0.160473 B\n0.920242 0.160473 0.617968 B\n0.079758 0.697726 0.240231 B\n0.457495 0.839527 0.759769 B\n0.542505 0.302274 0.382032 B\n0.518171 0.837641 0.966566 B\n0.481829 0.448395 0.319469 B\n0.128925 0.162359 0.680531 B\n0.871075 0.551605 0.033434 B\n0.871075 0.033434 0.551605 B\n0.128925 0.680531 0.162359 B\n0.518171 0.966566 0.837641 B\n0.481829 0.319469 0.448395 B\n0.555796 0.965368 0.965368 B\n0.444204 0.409572 0.409572 B\n-0.000000 0.034632 0.590428 B\n-0.000000 0.590428 0.034632 B\n0.425058 0.852949 0.852949 B\n0.574942 0.427891 0.427891 B\n-0.000000 0.147051 0.572109 B\n0.000000 0.572109 0.147051 B\n0.544652 0.269191 0.917630 H\n0.455348 0.372979 0.724540 H\n0.648439 0.730809 0.275460 H\n0.351561 0.627021 0.082370 H\n0.351561 0.082370 0.627021 H\n0.648439 0.275460 0.730809 H\n0.544652 0.917630 0.269191 H\n0.455348 0.724540 0.372979 H\n0.435656 0.160196 0.025700 H\n0.564344 0.590044 0.724540 H\n0.865504 0.839804 0.275460 H\n0.134496 0.409956 0.974300 H\n0.134496 0.974300 0.409956 H\n0.865504 0.275460 0.839804 H\n0.435656 0.025700 0.160196 H\n0.564344 0.724540 0.590044 H\n0.735746 0.978017 0.120699 H\n0.264254 0.384954 0.242271 H\n0.142683 0.021983 0.757729 H\n0.857317 0.615046 0.879301 H\n0.857317 0.879301 0.615046 H\n0.142683 0.757729 0.021983 H\n0.735746 0.120699 0.978017 H\n0.264254 0.242271 0.384954 H\n0.627020 0.749852 0.981168 H\n0.372980 0.354148 0.122832 H\n0.231316 0.250148 0.877168 H\n0.768684 0.645852 0.018832 H\n0.768684 0.018832 0.645852 H\n0.231316 0.877168 0.250148 H\n0.627020 0.981168 0.749852 H\n0.372980 0.122832 0.354148 H\n0.559701 0.751820 0.751820 H\n0.440299 0.192119 0.192119 H\n-0.000000 0.248180 0.807881 H\n0.000000 0.807881 0.248180 H\n0.380577 0.666970 0.802982 H\n0.619423 0.422404 0.286393 H\n0.136012 0.333030 0.713607 H\n0.863988 0.577596 0.197018 H\n0.863988 0.197018 0.577596 H\n0.136012 0.713607 0.333030 H\n0.380577 0.802982 0.666970 H\n0.619423 0.286393 0.422404 H\n0.484697 0.800178 0.020106 H\n0.515303 0.535408 0.315481 H\n0.219928 0.199822 0.684519 H\n0.780072 0.464592 0.979894 H\n0.780072 0.979894 0.464592 H\n0.219928 0.684519 0.199822 H\n0.484697 0.020106 0.800178 H\n0.515303 0.315481 0.535408 H\n0.548336 0.017543 0.017543 H\n0.451664 0.469207 0.469207 H\n-0.000000 0.982457 0.530793 H\n0.000000 0.530793 0.982457 H\n0.326601 0.826325 0.826325 H\n0.673399 0.499724 0.499724 H\n0.000000 0.173675 0.500276 H\n0.000000 0.500276 0.173675 H\n0.359024 0.162971 0.895939 H\n0.640976 0.536915 0.803947 H\n0.732968 0.837029 0.196053 H\n0.267032 0.463085 0.104061 H\n0.267032 0.104061 0.463085 H\n0.732968 0.196053 0.837029 H\n0.359024 0.895939 0.162971 H\n0.640976 0.803947 0.536915 H\n0.438733 0.101555 0.925186 H\n0.561267 0.486453 0.662822 H\n0.823631 0.898445 0.337178 H\n0.176369 0.513547 0.074814 H\n0.176369 0.074814 0.513547 H\n0.823631 0.337178 0.898445 H\n0.438733 0.925186 0.101555 H\n0.561267 0.662822 0.486453 H\n0.467469 0.348555 0.966305 H\n0.532531 0.498836 0.881085 H\n0.617751 0.651445 0.118915 H\n0.382249 0.501164 0.033695 H\n0.382249 0.033695 0.501164 H\n0.617751 0.118915 0.651445 H\n0.467469 0.966305 0.348555 H\n0.532531 0.881085 0.498836 H\n0.551476 0.353567 0.097893 H\n0.448524 0.546417 0.802092 H\n0.744326 0.646433 0.197908 H\n0.255674 0.453583 0.902107 H\n0.255674 0.902107 0.453583 H\n0.744326 0.197908 0.646433 H\n0.551476 0.097893 0.353567 H\n0.448524 0.802092 0.546417 H\n0.630083 0.429108 0.043678 H\n0.369917 0.413595 0.799025 H\n0.614569 0.570892 0.200975 H\n0.385431 0.586405 0.956322 H\n0.385431 0.956322 0.586405 H\n0.614569 0.200975 0.570892 H\n0.630083 0.043678 0.429108 H\n0.369917 0.799025 0.413595 H\n0.653257 0.206229 0.034418 H\n0.346743 0.381162 0.552972 H\n0.828189 0.793771 0.447028 H\n0.171811 0.618838 0.965582 H\n0.171811 0.965582 0.618838 H\n0.828189 0.447028 0.793771 H\n0.653257 0.034418 0.206229 H\n0.346743 0.552972 0.381162 H\n0.735422 0.348048 0.081632 H\n0.264578 0.346210 0.612626 H\n0.733584 0.651952 0.387374 H\n0.266416 0.653790 0.918368 H\n0.266416 0.918368 0.653790 H\n0.733584 0.387374 0.651952 H\n0.735422 0.081632 0.348048 H\n0.264578 0.612626 0.346210 H\n0.659442 0.272612 0.137011 H\n0.340558 0.477569 0.613170 H\n0.864399 0.727388 0.386830 H\n0.135601 0.522431 0.862989 H\n0.135601 0.862989 0.522431 H\n0.864399 0.386830 0.727388 H\n0.659442 0.137011 0.272612 H\n0.340558 0.613170 0.477569 H\n0.436372 0.164725 0.955744 C\n0.563628 0.519373 0.728354 C\n0.791019 0.835275 0.271646 C\n0.208981 0.480627 0.044256 C\n0.208981 0.044256 0.480627 C\n0.791019 0.271646 0.835275 C\n0.436372 0.955744 0.164725 C\n0.563628 0.728354 0.519373 C\n0.549323 0.356651 0.026383 C\n0.450677 0.477060 0.807328 C\n0.669731 0.643349 0.192672 C\n0.330269 0.522940 0.973617 C\n0.330269 0.973617 0.522940 C\n0.669731 0.192672 0.643349 C\n0.549323 0.026383 0.356651 C\n0.450677 0.807328 0.477060 C\n0.657384 0.273727 0.065477 C\n0.342616 0.408093 0.616342 C\n0.791750 0.726273 0.383658 C\n0.208250 0.591907 0.934523 C\n0.208250 0.934523 0.591907 C\n0.791750 0.383658 0.726273 C\n0.657384 0.065477 0.273727 C\n0.342616 0.616342 0.408093 C\n0.547302 0.266494 0.986137 N\n0.452698 0.438835 0.719192 N\n0.719642 0.733506 0.280808 N\n0.280358 0.561165 0.013863 N\n0.280358 0.013863 0.561165 N\n0.719642 0.280808 0.733506 N\n0.547302 0.986137 0.266494 N\n0.452698 0.719192 0.438835 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n",
"nsites": 207,
"nelements": 7,
"elements": [
"Sn",
"Hg",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-Hg-N-Sn",
"density": 1.0811891857090015,
"density_atomic": 0.07713504654154345,
"volume": 2683.605044414069,
"volume_molar": 7.8072692375398915,
"formula_full": "Sn4 Hg1 B44 H124 C24 N8 Cl2",
"formula_reduced": "Sn4HgB44H124C24(N4Cl)2",
"formula_anonymous": "AB2C4D8E24F44G124",
"energy": -1058.6891647900002,
"energy_per_atom": -5.114440409613527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.46116479,
"band_gap": 2.3413,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.503000Z",
"spacegroup": 121
},
{
"id": "mp-1247702",
"created_at": "2022-09-04T14:42:24.670405Z",
"structure_string": "Ca32 Ti4 Mn28 O84\n1.0\n11.017753 -0.046146 -0.137966\n-0.062255 15.422239 -0.001338\n-0.134624 0.001084 10.994601\nCa Ti Mn O\n32 4 28 84\ndirect\n0.991130 0.109442 0.518178 Ca\n0.987970 0.116832 0.011895 Ca\n0.006111 0.623851 0.513745 Ca\n0.018282 0.622193 0.991996 Ca\n0.543681 0.125543 0.474981 Ca\n0.549975 0.126679 0.986542 Ca\n0.529906 0.630361 0.512462 Ca\n0.533757 0.621343 0.974009 Ca\n0.510356 0.386351 0.985988 Ca\n0.496280 0.380123 0.510984 Ca\n0.519559 0.860111 0.980913 Ca\n0.489673 0.865107 0.506321 Ca\n0.964972 0.387586 0.005399 Ca\n0.959274 0.388908 0.504216 Ca\n0.955141 0.876207 0.996470 Ca\n0.966017 0.870109 0.514873 Ca\n0.238880 0.392164 0.246720 Ca\n0.237488 0.404908 0.773355 Ca\n0.236543 0.882850 0.276410 Ca\n0.223478 0.873257 0.729377 Ca\n0.748637 0.379251 0.246670 Ca\n0.733896 0.384607 0.754594 Ca\n0.746638 0.864493 0.249476 Ca\n0.732341 0.866348 0.745588 Ca\n0.228157 0.121534 0.242744 Ca\n0.221019 0.113673 0.729662 Ca\n0.238527 0.624676 0.265518 Ca\n0.264844 0.630145 0.738984 Ca\n0.776456 0.118093 0.252021 Ca\n0.780592 0.124049 0.751417 Ca\n0.779814 0.622294 0.258054 Ca\n0.773931 0.623776 0.756327 Ca\n0.989947 0.992524 0.260961 Ti\n0.235013 0.989020 0.018795 Ti\n0.269311 0.231745 0.945916 Ti\n0.992595 0.254351 0.271550 Ti\n0.991705 0.994579 0.754634 Mn\n0.002081 0.501546 0.252829 Mn\n0.997474 0.499879 0.755970 Mn\n0.504277 0.990184 0.228801 Mn\n0.505379 0.995375 0.732676 Mn\n0.507322 0.490341 0.243625 Mn\n0.496247 0.500536 0.749424 Mn\n0.237818 0.004147 0.508503 Mn\n0.253961 0.516068 0.013067 Mn\n0.237105 0.494556 0.510244 Mn\n0.744569 0.999662 0.993121 Mn\n0.741595 0.996781 0.496671 Mn\n0.752129 0.503500 0.002453 Mn\n0.743997 0.502606 0.502267 Mn\n0.266469 0.245767 0.449214 Mn\n0.263550 0.753541 0.980353 Mn\n0.248195 0.749763 0.499015 Mn\n0.757709 0.250222 0.004041 Mn\n0.749785 0.250748 0.504178 Mn\n0.754044 0.745168 0.000570 Mn\n0.752377 0.746235 0.503877 Mn\n0.993173 0.258484 0.762839 Mn\n0.997496 0.749007 0.263357 Mn\n0.999033 0.750713 0.751713 Mn\n0.516839 0.252684 0.250211 Mn\n0.511662 0.247475 0.752554 Mn\n0.510918 0.751799 0.260831 Mn\n0.502843 0.746671 0.748348 Mn\n0.100477 0.770468 0.608630 O\n0.590248 0.260786 0.094454 O\n0.569917 0.250640 0.586224 O\n0.598305 0.758620 0.111412 O\n0.605459 0.762798 0.600285 O\n0.400936 0.187870 0.344024 O\n0.394316 0.179366 0.861796 O\n0.400199 0.703647 0.370603 O\n0.409769 0.730612 0.899642 O\n0.928103 0.236352 0.418802 O\n0.909659 0.239212 0.922374 O\n0.894241 0.729671 0.407902 O\n0.899825 0.733036 0.902615 O\n0.162402 0.255243 0.285407 O\n0.171783 0.252586 0.810404 O\n0.157836 0.748416 0.337918 O\n0.145348 0.737502 0.851688 O\n0.658717 0.223422 0.344180 O\n0.660551 0.227190 0.857108 O\n0.656526 0.725670 0.354031 O\n0.650418 0.727739 0.856252 O\n0.353245 0.763248 0.641484 O\n0.859732 0.268892 0.155522 O\n0.854137 0.277059 0.655848 O\n0.867273 0.771170 0.142694 O\n0.852928 0.771288 0.648594 O\n0.356218 0.512778 0.166980 O\n0.352854 0.487977 0.644049 O\n0.352195 0.022817 0.143448 O\n0.345434 0.006277 0.653032 O\n0.858288 0.483583 0.146464 O\n0.856030 0.479915 0.646917 O\n0.854815 0.979662 0.146007 O\n0.842654 0.979584 0.642207 O\n0.150929 0.008975 0.353053 O\n0.171111 0.011604 0.866911 O\n0.150103 0.507517 0.355398 O\n0.150569 0.525544 0.864495 O\n0.636566 0.022053 0.341600 O\n0.636434 0.030421 0.846755 O\n0.621344 0.528015 0.362907 O\n0.643290 0.516736 0.857420 O\n0.392771 0.510597 0.905457 O\n0.891013 0.012652 0.391900 O\n0.892654 0.013060 0.896655 O\n0.893726 0.519915 0.390373 O\n0.893539 0.517424 0.899325 O\n0.112124 0.476363 0.107672 O\n0.099158 0.473301 0.619803 O\n0.102368 0.969741 0.108386 O\n0.093061 0.982494 0.616789 O\n0.610976 0.488176 0.106445 O\n0.601846 0.484965 0.613375 O\n0.595353 0.989680 0.080065 O\n0.590039 0.991578 0.577419 O\n0.995743 0.378781 0.287072 O\n0.015471 0.379548 0.801442 O\n0.003278 0.872760 0.290610 O\n0.009700 0.873140 0.794135 O\n0.475182 0.374540 0.291932 O\n0.490374 0.374603 0.775603 O\n0.460532 0.871923 0.282479 O\n0.511511 0.870845 0.772601 O\n0.485507 0.623493 0.719750 O\n0.998557 0.124909 0.225022 O\n0.998645 0.131459 0.726844 O\n0.006508 0.626910 0.214290 O\n0.989458 0.624603 0.719993 O\n0.201912 0.146714 0.037556 O\n0.212298 0.132904 0.523043 O\n0.228028 0.650896 0.060489 O\n0.227112 0.621306 0.525104 O\n0.756335 0.125452 0.040551 O\n0.754677 0.123552 0.534063 O\n0.745251 0.624432 0.042091 O\n0.745559 0.624780 0.544184 O\n0.281104 0.373180 0.470484 O\n0.305337 0.334718 0.016492 O\n0.278460 0.883657 0.478366 O\n0.295702 0.878217 0.995684 O\n0.743702 0.377123 0.461686 O\n0.749033 0.376344 0.970898 O\n0.747927 0.872753 0.459511 O\n0.743048 0.872605 0.963951 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8726549264837264,
"density_atomic": 0.07923475431762426,
"volume": 1867.867216533796,
"volume_molar": 7.600377904699944,
"formula_full": "Ca32 Ti4 Mn28 O84",
"formula_reduced": "Ca8TiMn7O21",
"formula_anonymous": "AB7C8D21",
"energy": -1161.82834999,
"energy_per_atom": -7.8501915539864875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.41634999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.867000Z",
"spacegroup": 1
},
{
"id": "mp-1198966",
"created_at": "2022-09-04T14:42:45.623222Z",
"structure_string": "Si6 Ag12 S36 O126\n1.0\n0.000008 -0.000002 -10.667872\n-8.156650 -14.127752 0.000003\n-8.156644 14.127748 0.000009\nSi Ag S O\n6 12 36 126\ndirect\n0.221997 0.666663 0.333332 Si\n0.778003 0.333337 0.666668 Si\n0.729838 0.666663 0.333332 Si\n0.270162 0.333337 0.666668 Si\n0.259093 1.000000 -0.000000 Si\n0.740907 0.000000 0.000000 Si\n0.562802 0.001066 0.361335 Ag\n0.562803 0.638668 0.639732 Ag\n0.562799 0.360266 0.998931 Ag\n0.437198 0.998934 0.638665 Ag\n0.437197 0.361332 0.360268 Ag\n0.437201 0.639734 0.001069 Ag\n0.076568 0.989180 0.304425 Ag\n0.076568 0.695579 0.684758 Ag\n0.076569 0.315240 0.010818 Ag\n0.923432 0.010820 0.695575 Ag\n0.923432 0.304421 0.315242 Ag\n0.923431 0.684760 0.989182 Ag\n0.143436 0.852233 0.503639 S\n0.143436 0.496356 0.348595 S\n0.143436 0.651403 0.147763 S\n0.856564 0.147767 0.496361 S\n0.856564 0.503644 0.651405 S\n0.856564 0.348597 0.852237 S\n0.315058 0.865214 0.376635 S\n0.315058 0.623362 0.488580 S\n0.315058 0.511418 0.134782 S\n0.684942 0.134786 0.623365 S\n0.684942 0.376638 0.511420 S\n0.684942 0.488582 0.865218 S\n0.832679 0.838302 0.327812 S\n0.832680 0.672186 0.510492 S\n0.832680 0.489504 0.161694 S\n0.167321 0.161698 0.672188 S\n0.167320 0.327814 0.489508 S\n0.167320 0.510496 0.838306 S\n0.346212 0.990443 0.171891 S\n0.346212 0.828109 0.818551 S\n0.346213 0.181448 0.009558 S\n0.653788 0.009557 0.828109 S\n0.653788 0.171891 0.181449 S\n0.653787 0.818552 0.990442 S\n0.639007 0.734095 0.196912 S\n0.639007 0.803086 0.537183 S\n0.639007 0.462812 0.265901 S\n0.360993 0.265905 0.803088 S\n0.360993 0.196914 0.462817 S\n0.360993 0.537188 0.734099 S\n0.168106 0.851783 0.053036 S\n0.168107 0.946964 0.798747 S\n0.168106 0.201253 0.148217 S\n0.831894 0.148217 0.946964 S\n0.831893 0.053036 0.201253 S\n0.831894 0.798747 0.851783 S\n0.122567 0.748754 0.427343 O\n0.122565 0.572652 0.321411 O\n0.122565 0.678584 0.251241 O\n0.877433 0.251246 0.572657 O\n0.877435 0.427348 0.678589 O\n0.877435 0.321416 0.748759 O\n0.184205 0.899848 0.439838 O\n0.184204 0.560160 0.460012 O\n0.184205 0.539986 0.100146 O\n0.815795 0.100152 0.560162 O\n0.815796 0.439840 0.539988 O\n0.815795 0.460014 0.899854 O\n0.323270 0.760335 0.345378 O\n0.323270 0.654616 0.414955 O\n0.323270 0.585039 0.239660 O\n0.676730 0.239665 0.654622 O\n0.676730 0.345384 0.585045 O\n0.676730 0.414961 0.760340 O\n0.359928 0.018384 0.095788 O\n0.359927 0.904211 0.922595 O\n0.359928 0.077405 0.981616 O\n0.640072 0.981616 0.904212 O\n0.640073 0.095789 0.077405 O\n0.640072 0.922595 0.018384 O\n0.023879 0.894669 0.541774 O\n0.023878 0.458222 0.352897 O\n0.023879 0.647103 0.105327 O\n0.976121 0.105331 0.458226 O\n0.976122 0.541778 0.647103 O\n0.976121 0.352897 0.894673 O\n0.467225 0.987331 0.207798 O\n0.467225 0.792200 0.779533 O\n0.467225 0.220467 0.012669 O\n0.532775 0.012669 0.792202 O\n0.532775 0.207800 0.220467 O\n0.532775 0.779533 0.987331 O\n0.285477 0.884358 0.302265 O\n0.285477 0.697734 0.582093 O\n0.285477 0.417904 0.115639 O\n0.714523 0.115642 0.697735 O\n0.714523 0.302266 0.417907 O\n0.714523 0.582096 0.884361 O\n0.245051 0.040508 0.236208 O\n0.245051 0.763792 0.804300 O\n0.245051 0.195700 0.959492 O\n0.754949 0.959492 0.763792 O\n0.754949 0.236208 0.195700 O\n0.754949 0.804300 0.040508 O\n0.419715 0.913611 0.437502 O\n0.419716 0.562495 0.476110 O\n0.419716 0.523890 0.086386 O\n0.580285 0.086389 0.562498 O\n0.580284 0.437505 0.523890 O\n0.580284 0.476110 0.913614 O\n0.246211 0.864754 0.565434 O\n0.246212 0.434563 0.299321 O\n0.246210 0.700679 0.135244 O\n0.753789 0.135246 0.434566 O\n0.753788 0.565437 0.700679 O\n0.753790 0.299321 0.864756 O\n0.831257 0.764403 0.359040 O\n0.831256 0.640955 0.405364 O\n0.831258 0.594631 0.235591 O\n0.168743 0.235597 0.640960 O\n0.168744 0.359045 0.594636 O\n0.168742 0.405369 0.764409 O\n0.783708 0.776883 0.217562 O\n0.783709 0.782437 0.559320 O\n0.783709 0.440675 0.223114 O\n0.216292 0.223117 0.782438 O\n0.216291 0.217563 0.440680 O\n0.216291 0.559325 0.776886 O\n0.627938 0.694444 0.263528 O\n0.627937 0.736466 0.430916 O\n0.627937 0.569079 0.305550 O\n0.372062 0.305556 0.736472 O\n0.372063 0.263534 0.569084 O\n0.372063 0.430921 0.694450 O\n0.744614 0.913040 0.380636 O\n0.744614 0.619365 0.532407 O\n0.744614 0.467592 0.086957 O\n0.255386 0.086960 0.619364 O\n0.255386 0.380635 0.467593 O\n0.255386 0.532408 0.913043 O\n0.959582 0.861106 0.318286 O\n0.959583 0.681713 0.542821 O\n0.959583 0.457176 0.138890 O\n0.040418 0.138894 0.681714 O\n0.040417 0.318287 0.457179 O\n0.040417 0.542824 0.861110 O\n0.304530 0.878794 0.108894 O\n0.304530 0.891106 0.769900 O\n0.304530 0.230099 0.121206 O\n0.695470 0.121206 0.891106 O\n0.695470 0.108894 0.230100 O\n0.695470 0.769901 0.878794 O\n0.157540 0.923319 0.019164 O\n0.157540 0.980835 0.904155 O\n0.157540 0.095845 0.076681 O\n0.842460 0.076681 0.980836 O\n0.842460 0.019165 0.095845 O\n0.842460 0.904155 0.923319 O\n0.069989 0.869304 0.120793 O\n0.069989 0.879206 0.748511 O\n0.069988 0.251489 0.130695 O\n0.930011 0.130696 0.879207 O\n0.930011 0.120794 0.251489 O\n0.930012 0.748511 0.869305 O\n0.644317 0.661155 0.099326 O\n0.644317 0.900670 0.561826 O\n0.644318 0.438170 0.338844 O\n0.355683 0.338845 0.900674 O\n0.355683 0.099330 0.438174 O\n0.355682 0.561830 0.661156 O\n0.552414 0.810519 0.223584 O\n0.552413 0.776416 0.586937 O\n0.552413 0.413060 0.189478 O\n0.447586 0.189481 0.776416 O\n0.447587 0.223584 0.413063 O\n0.447587 0.586940 0.810522 O\n0.186985 0.756666 0.978575 O\n0.186985 0.021426 0.778091 O\n0.186985 0.221909 0.243334 O\n0.813015 0.243334 0.021425 O\n0.813015 0.978574 0.221909 O\n0.813015 0.778091 0.756666 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Si",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S-Si",
"density": 3.1292286009336463,
"density_atomic": 0.0732116246863443,
"volume": 2458.625945963664,
"volume_molar": 8.225661957100742,
"formula_full": "Si6 Ag12 S36 O126",
"formula_reduced": "SiAg2(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1143.7968969,
"energy_per_atom": -6.354427205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.2348969,
"band_gap": 3.5310999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.137000Z",
"spacegroup": 147
},
{
"id": "mp-1203864",
"created_at": "2022-09-04T14:39:20.690396Z",
"structure_string": "B8 P24 Pb24 O96\n1.0\n7.093297 0.000000 0.000000\n0.000000 14.235918 0.000000\n0.000000 0.000000 21.892816\nB P Pb O\n8 24 24 96\ndirect\n0.785206 0.494949 0.165632 B\n0.285206 0.505051 0.334368 B\n0.214794 0.005051 0.665632 B\n0.714794 0.994949 0.834368 B\n0.214794 0.505051 0.834368 B\n0.714794 0.494949 0.665632 B\n0.785206 0.994949 0.334368 B\n0.285206 0.005051 0.165632 B\n0.963915 0.379290 0.081185 P\n0.463915 0.620710 0.418815 P\n0.036085 0.120710 0.581185 P\n0.536085 0.879290 0.918815 P\n0.036085 0.620710 0.918815 P\n0.536085 0.379290 0.581185 P\n0.963915 0.879290 0.418815 P\n0.463915 0.120710 0.081185 P\n0.616735 0.130769 0.408472 P\n0.116735 0.869231 0.091528 P\n0.383265 0.369231 0.908472 P\n0.883265 0.630769 0.591528 P\n0.383265 0.869231 0.591528 P\n0.883265 0.130769 0.908472 P\n0.616735 0.630769 0.091528 P\n0.116735 0.369231 0.408472 P\n0.014984 0.587902 0.259986 P\n0.514984 0.412098 0.240014 P\n0.985016 0.912098 0.759986 P\n0.485016 0.087902 0.740014 P\n0.985016 0.412098 0.740014 P\n0.485016 0.587902 0.759986 P\n0.014984 0.087902 0.240014 P\n0.514984 0.912098 0.259986 P\n0.651115 0.372558 0.423470 Pb\n0.151115 0.627442 0.076530 Pb\n0.348885 0.127442 0.923470 Pb\n0.848885 0.872558 0.576530 Pb\n0.348885 0.627442 0.576530 Pb\n0.848885 0.372558 0.923470 Pb\n0.651115 0.872558 0.076530 Pb\n0.151115 0.127442 0.423470 Pb\n0.420719 0.362572 0.057616 Pb\n0.920719 0.637428 0.442384 Pb\n0.579281 0.137428 0.557616 Pb\n0.079281 0.862572 0.942384 Pb\n0.579281 0.637428 0.942384 Pb\n0.079281 0.362572 0.557616 Pb\n0.420719 0.862572 0.442384 Pb\n0.920719 0.137428 0.057616 Pb\n0.008735 0.318225 0.246305 Pb\n0.508735 0.681775 0.253695 Pb\n0.991265 0.181775 0.746305 Pb\n0.491265 0.818225 0.753695 Pb\n0.991265 0.681775 0.753695 Pb\n0.491265 0.318225 0.746305 Pb\n0.008735 0.818225 0.253695 Pb\n0.508735 0.181775 0.246305 Pb\n0.112716 0.456211 0.068386 O\n0.612716 0.543789 0.431614 O\n0.887284 0.043789 0.568386 O\n0.387284 0.956211 0.931614 O\n0.887284 0.543789 0.931614 O\n0.387284 0.456211 0.568386 O\n0.112716 0.956211 0.431614 O\n0.612716 0.043789 0.068386 O\n0.814809 0.369497 0.030526 O\n0.314809 0.630503 0.469474 O\n0.185191 0.130503 0.530526 O\n0.685191 0.869497 0.969474 O\n0.185191 0.630503 0.969474 O\n0.685191 0.369497 0.530526 O\n0.814809 0.869497 0.469474 O\n0.314809 0.130503 0.030526 O\n0.069724 0.286958 0.095286 O\n0.569724 0.713042 0.404714 O\n0.930276 0.213042 0.595286 O\n0.430276 0.786958 0.904714 O\n0.930276 0.713042 0.904714 O\n0.430276 0.286958 0.595286 O\n0.069724 0.786958 0.404714 O\n0.569724 0.213042 0.095286 O\n0.848071 0.403805 0.141875 O\n0.348071 0.596195 0.358125 O\n0.151929 0.096195 0.641875 O\n0.651929 0.903805 0.858125 O\n0.151929 0.596195 0.858125 O\n0.651929 0.403805 0.641875 O\n0.848071 0.903805 0.358125 O\n0.348071 0.096195 0.141875 O\n0.524752 0.191559 0.358724 O\n0.024752 0.808441 0.141276 O\n0.475248 0.308441 0.858724 O\n0.975248 0.691559 0.641276 O\n0.475248 0.808441 0.641276 O\n0.975248 0.191559 0.858724 O\n0.524752 0.691559 0.141276 O\n0.024752 0.308441 0.358724 O\n0.784979 0.069663 0.380222 O\n0.284979 0.930337 0.119778 O\n0.215021 0.430337 0.880222 O\n0.715021 0.569663 0.619778 O\n0.215021 0.930337 0.619778 O\n0.715021 0.069663 0.880222 O\n0.784979 0.569663 0.119778 O\n0.284979 0.430337 0.380222 O\n0.712281 0.192120 0.458378 O\n0.212281 0.807880 0.041622 O\n0.287719 0.307880 0.958378 O\n0.787719 0.692120 0.541622 O\n0.287719 0.807880 0.541622 O\n0.787719 0.192120 0.958378 O\n0.712281 0.692120 0.041622 O\n0.212281 0.307880 0.458378 O\n0.471295 0.065172 0.439548 O\n0.971295 0.934828 0.060452 O\n0.528705 0.434828 0.939548 O\n0.028705 0.565172 0.560452 O\n0.528705 0.934828 0.560452 O\n0.028705 0.065172 0.939548 O\n0.471295 0.565172 0.060452 O\n0.971295 0.434828 0.439548 O\n0.173274 0.645360 0.230263 O\n0.673274 0.354640 0.269737 O\n0.826726 0.854640 0.730263 O\n0.326726 0.145360 0.769737 O\n0.826726 0.354640 0.769737 O\n0.326726 0.645360 0.730263 O\n0.173274 0.145360 0.269737 O\n0.673274 0.854640 0.230263 O\n0.092492 0.516302 0.309373 O\n0.592492 0.483698 0.190627 O\n0.907508 0.983698 0.809373 O\n0.407508 0.016302 0.690627 O\n0.907508 0.483698 0.690627 O\n0.407508 0.516302 0.809373 O\n0.092492 0.016302 0.190627 O\n0.592492 0.983698 0.309373 O\n0.867208 0.654424 0.287293 O\n0.367208 0.345576 0.212707 O\n0.132792 0.845576 0.787293 O\n0.632792 0.154424 0.712707 O\n0.132792 0.345576 0.712707 O\n0.632792 0.654424 0.787293 O\n0.867208 0.154424 0.212707 O\n0.367208 0.845576 0.287293 O\n0.925768 0.516252 0.214175 O\n0.425768 0.483748 0.285825 O\n0.074232 0.983748 0.714175 O\n0.574232 0.016252 0.785825 O\n0.074232 0.483748 0.785825 O\n0.574232 0.516252 0.714175 O\n0.925768 0.016252 0.285825 O\n0.425768 0.983748 0.214175 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-O-P-Pb",
"density": 5.512227146778372,
"density_atomic": 0.06875564155440736,
"volume": 2210.727680865579,
"volume_molar": 8.758758734342681,
"formula_full": "B8 P24 Pb24 O96",
"formula_reduced": "BP3(PbO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -1123.13190627,
"energy_per_atom": -7.389025699144736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.17990627,
"band_gap": 3.9628,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.697000Z",
"spacegroup": 61
},
{
"id": "mp-680063",
"created_at": "2022-09-04T14:41:34.188620Z",
"structure_string": "K12 La8 N36 O108\n1.0\n13.733327 0.000000 0.000000\n0.000000 13.733327 0.000000\n0.000000 0.000000 13.733327\nK La N O\n12 8 36 108\ndirect\n0.313224 0.436776 0.875000 K\n0.436776 0.875000 0.313224 K\n0.936776 0.625000 0.686776 K\n0.375000 0.186776 0.563224 K\n0.686776 0.936776 0.625000 K\n0.563224 0.375000 0.186776 K\n0.125000 0.813224 0.063224 K\n0.063224 0.125000 0.813224 K\n0.875000 0.313224 0.436776 K\n0.625000 0.686776 0.936776 K\n0.813224 0.063224 0.125000 K\n0.186776 0.563224 0.375000 K\n0.798202 0.701798 0.298202 La\n0.451798 0.048202 0.951798 La\n0.298202 0.798202 0.701798 La\n0.201798 0.201798 0.201798 La\n0.951798 0.451798 0.048202 La\n0.548202 0.548202 0.548202 La\n0.701798 0.298202 0.798202 La\n0.048202 0.951798 0.451798 La\n0.762254 0.625000 0.512254 N\n0.898878 0.088916 0.360322 N\n0.661084 0.851122 0.389678 N\n0.601122 0.911084 0.860322 N\n0.148878 0.889678 0.838916 N\n0.101122 0.588916 0.139678 N\n0.860322 0.601122 0.911084 N\n0.625000 0.512254 0.762254 N\n0.125000 0.987746 0.237746 N\n0.588916 0.139678 0.101122 N\n0.389678 0.661084 0.851122 N\n0.875000 0.487746 0.262254 N\n0.411084 0.639678 0.398878 N\n0.889678 0.838916 0.148878 N\n0.610322 0.161084 0.648878 N\n0.487746 0.262254 0.875000 N\n0.851122 0.389678 0.661084 N\n0.375000 0.012254 0.737746 N\n0.338916 0.351122 0.110322 N\n0.237746 0.125000 0.987746 N\n0.360322 0.898878 0.088916 N\n0.512254 0.762254 0.625000 N\n0.911084 0.860322 0.601122 N\n0.139678 0.101122 0.588916 N\n0.737746 0.375000 0.012254 N\n0.648878 0.610322 0.161084 N\n0.161084 0.648878 0.610322 N\n0.639678 0.398878 0.411084 N\n0.398878 0.411084 0.639678 N\n0.838916 0.148878 0.889678 N\n0.110322 0.338916 0.351122 N\n0.987746 0.237746 0.125000 N\n0.012254 0.737746 0.375000 N\n0.351122 0.110322 0.338916 N\n0.088916 0.360322 0.898878 N\n0.262254 0.875000 0.487746 N\n0.008791 0.155082 0.157300 O\n0.405082 0.241209 0.907300 O\n0.157300 0.008791 0.155082 O\n0.844918 0.657300 0.491209 O\n0.244823 0.666457 0.573820 O\n0.416457 0.494823 0.676180 O\n0.907300 0.405082 0.241209 O\n0.491209 0.844918 0.657300 O\n0.361190 0.307216 0.189638 O\n0.875000 0.554331 0.195669 O\n0.255177 0.333543 0.073820 O\n0.310362 0.638810 0.807216 O\n0.741209 0.592700 0.594918 O\n0.407300 0.094918 0.758791 O\n0.429803 0.603191 0.908394 O\n0.060362 0.057216 0.611190 O\n0.073820 0.255177 0.333543 O\n0.755177 0.166457 0.926180 O\n0.341606 0.353191 0.679803 O\n0.908394 0.429803 0.603191 O\n0.388810 0.560362 0.442784 O\n0.344918 0.842700 0.508791 O\n0.375000 0.945669 0.804331 O\n0.744823 0.833543 0.426180 O\n0.094918 0.758791 0.407300 O\n0.439638 0.942784 0.111190 O\n0.189638 0.361190 0.307216 O\n0.125000 0.054331 0.304331 O\n0.573820 0.244823 0.666457 O\n0.005177 0.323820 0.916457 O\n0.353191 0.679803 0.341606 O\n0.926180 0.755177 0.166457 O\n0.896809 0.091606 0.929803 O\n0.611190 0.060362 0.057216 O\n0.091606 0.929803 0.896809 O\n0.508791 0.344918 0.842700 O\n0.591606 0.570197 0.103191 O\n0.991209 0.655082 0.342700 O\n0.820197 0.658394 0.853191 O\n0.646809 0.179803 0.158394 O\n0.554331 0.195669 0.875000 O\n0.823820 0.583543 0.994823 O\n0.888810 0.939638 0.557216 O\n0.841606 0.146809 0.320197 O\n0.592700 0.594918 0.741209 O\n0.695669 0.625000 0.445669 O\n0.426180 0.744823 0.833543 O\n0.408394 0.070197 0.396809 O\n0.103191 0.591606 0.570197 O\n0.676180 0.416457 0.494823 O\n0.195669 0.875000 0.554331 O\n0.304331 0.125000 0.054331 O\n0.320197 0.841606 0.146809 O\n0.560362 0.442784 0.388810 O\n0.505177 0.176180 0.083543 O\n0.594918 0.741209 0.592700 O\n0.307216 0.189638 0.361190 O\n0.929803 0.896809 0.091606 O\n0.057216 0.611190 0.060362 O\n0.258791 0.092700 0.905082 O\n0.666457 0.573820 0.244823 O\n0.807216 0.310362 0.638810 O\n0.945669 0.804331 0.375000 O\n0.054331 0.304331 0.125000 O\n0.192784 0.810362 0.861190 O\n0.916457 0.005177 0.323820 O\n0.342700 0.991209 0.655082 O\n0.905082 0.258791 0.092700 O\n0.111190 0.439638 0.942784 O\n0.138810 0.692784 0.689638 O\n0.146809 0.320197 0.841606 O\n0.994823 0.823820 0.583543 O\n0.758791 0.407300 0.094918 O\n0.166457 0.926180 0.755177 O\n0.179803 0.158394 0.646809 O\n0.638810 0.807216 0.310362 O\n0.842700 0.508791 0.344918 O\n0.333543 0.073820 0.255177 O\n0.083543 0.505177 0.176180 O\n0.158394 0.646809 0.179803 O\n0.692784 0.689638 0.138810 O\n0.070197 0.396809 0.408394 O\n0.445669 0.695669 0.625000 O\n0.583543 0.994823 0.823820 O\n0.942784 0.111190 0.439638 O\n0.396809 0.408394 0.070197 O\n0.557216 0.888810 0.939638 O\n0.939638 0.557216 0.888810 O\n0.603191 0.908394 0.429803 O\n0.833543 0.426180 0.744823 O\n0.155082 0.157300 0.008791 O\n0.810362 0.861190 0.192784 O\n0.323820 0.916457 0.005177 O\n0.689638 0.138810 0.692784 O\n0.442784 0.388810 0.560362 O\n0.176180 0.083543 0.505177 O\n0.625000 0.445669 0.695669 O\n0.494823 0.676180 0.416457 O\n0.804331 0.375000 0.945669 O\n0.861190 0.192784 0.810362 O\n0.241209 0.907300 0.405082 O\n0.655082 0.342700 0.991209 O\n0.657300 0.491209 0.844918 O\n0.658394 0.853191 0.820197 O\n0.679803 0.341606 0.353191 O\n0.853191 0.820197 0.658394 O\n0.092700 0.905082 0.258791 O\n0.570197 0.103191 0.591606 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"La",
"N",
"O"
],
"chemical_system": "K-La-N-O",
"density": 2.444235404762623,
"density_atomic": 0.06331645115445915,
"volume": 2590.1641202209116,
"volume_molar": 9.511178611873104,
"formula_full": "K12 La8 N36 O108",
"formula_reduced": "K3La2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1131.328756,
"energy_per_atom": -6.898346073170733,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.132756,
"band_gap": 3.466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.328000Z",
"spacegroup": 213
}
]
}