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=12130",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12128",
"results": [
{
"id": "mp-680756",
"created_at": "2022-09-04T14:39:58.663978Z",
"structure_string": "Na40 Ti10 P20 O90\n1.0\n7.634121 0.000000 0.000000\n0.000000 13.408806 0.000000\n0.000000 1.788816 20.685158\nNa Ti P O\n40 10 20 90\ndirect\n0.016069 0.102995 0.798551 Na\n0.579829 0.500000 0.750000 Na\n0.050032 0.296323 0.362446 Na\n0.726737 0.095693 0.168347 Na\n0.978964 0.701059 0.839651 Na\n0.460512 0.300925 0.152692 Na\n0.539488 0.699075 0.847308 Na\n0.744174 0.492632 0.361969 Na\n0.526607 0.904589 0.948079 Na\n0.949968 0.703677 0.637554 Na\n0.050032 0.703677 0.137554 Na\n0.787289 0.288416 0.519566 Na\n0.212711 0.711584 0.480434 Na\n0.021036 0.701059 0.339651 Na\n0.799994 0.099694 0.944480 Na\n0.273263 0.904307 0.831653 Na\n0.473393 0.095411 0.051921 Na\n0.273263 0.095693 0.668347 Na\n0.949968 0.296323 0.862446 Na\n0.021036 0.298941 0.160349 Na\n0.016069 0.897005 0.701449 Na\n0.000000 0.500000 0.000000 Na\n0.460512 0.699075 0.347308 Na\n0.212711 0.288416 0.019566 Na\n0.799994 0.900306 0.555520 Na\n0.983931 0.102995 0.298551 Na\n0.420171 0.500000 0.250000 Na\n0.255826 0.492632 0.861969 Na\n0.539488 0.300925 0.652692 Na\n0.000000 0.500000 0.500000 Na\n0.983931 0.897005 0.201449 Na\n0.200006 0.099694 0.444480 Na\n0.787289 0.711584 0.980434 Na\n0.526607 0.095411 0.551921 Na\n0.978964 0.298941 0.660349 Na\n0.744174 0.507368 0.138031 Na\n0.255826 0.507368 0.638031 Na\n0.473393 0.904589 0.448079 Na\n0.726737 0.904307 0.331653 Na\n0.200006 0.900306 0.055520 Na\n0.460303 0.897199 0.200416 Ti\n0.476690 0.700664 0.099507 Ti\n0.523310 0.700664 0.599507 Ti\n0.539697 0.102801 0.799584 Ti\n0.500000 0.500000 0.000000 Ti\n0.539697 0.897199 0.700416 Ti\n0.460303 0.102801 0.299584 Ti\n0.476690 0.299336 0.400493 Ti\n0.523310 0.299336 0.900493 Ti\n0.500000 0.500000 0.500000 Ti\n0.739732 0.896590 0.073912 P\n0.792228 0.097907 0.668128 P\n0.216333 0.503376 0.123366 P\n0.739732 0.103410 0.426088 P\n0.207772 0.097907 0.168128 P\n0.742759 0.300010 0.040682 P\n0.284819 0.700527 0.735178 P\n0.257241 0.300010 0.540682 P\n0.207772 0.902093 0.331872 P\n0.715181 0.700527 0.235178 P\n0.216333 0.496624 0.376634 P\n0.783667 0.503376 0.623366 P\n0.792228 0.902093 0.831872 P\n0.783667 0.496624 0.876634 P\n0.715181 0.299473 0.264822 P\n0.260268 0.896590 0.573912 P\n0.257241 0.699990 0.959318 P\n0.742759 0.699990 0.459318 P\n0.260268 0.103410 0.926088 P\n0.284819 0.299473 0.764822 P\n0.927781 0.860000 0.087177 O\n0.416518 0.397999 0.948761 O\n0.716125 0.984494 0.022142 O\n0.927781 0.140000 0.412823 O\n0.334634 0.613069 0.784342 O\n0.314796 0.005411 0.147440 O\n0.238947 0.585000 0.325449 O\n0.072219 0.860000 0.587177 O\n0.367369 0.395542 0.555157 O\n0.246279 0.813238 0.381843 O\n0.063309 0.325189 0.548460 O\n0.327384 0.406388 0.354372 O\n0.665321 0.326221 0.334727 O\n0.709048 0.725946 0.531037 O\n0.271158 0.874125 0.263317 O\n0.416518 0.602001 0.551239 O\n0.063309 0.674811 0.951540 O\n0.583482 0.397999 0.448761 O\n0.445218 0.000000 0.750000 O\n0.283875 0.015506 0.977858 O\n0.013904 0.928753 0.322984 O\n0.685204 0.994589 0.852560 O\n0.674339 0.213692 0.087373 O\n0.936691 0.674811 0.451540 O\n0.626636 0.807962 0.050051 O\n0.909383 0.729397 0.235773 O\n0.753721 0.186762 0.618157 O\n0.396522 0.794079 0.751996 O\n0.554782 0.000000 0.250000 O\n0.583482 0.602001 0.051239 O\n0.325661 0.786308 0.912627 O\n0.986096 0.928753 0.822984 O\n0.271158 0.125875 0.236683 O\n0.396522 0.205921 0.748004 O\n0.246279 0.186762 0.118157 O\n0.314796 0.994589 0.352560 O\n0.368693 0.197931 0.354423 O\n0.334679 0.673779 0.665273 O\n0.072219 0.140000 0.912823 O\n0.026966 0.461577 0.388477 O\n0.290952 0.725946 0.031037 O\n0.090617 0.729397 0.735773 O\n0.728842 0.125875 0.736683 O\n0.632631 0.604458 0.444843 O\n0.337840 0.928996 0.639259 O\n0.973034 0.538423 0.611523 O\n0.238947 0.415000 0.174551 O\n0.728842 0.874125 0.763317 O\n0.674339 0.786308 0.412627 O\n0.631307 0.197931 0.854423 O\n0.289290 0.472642 0.056698 O\n0.662160 0.928996 0.139259 O\n0.334634 0.386931 0.715658 O\n0.672616 0.593612 0.645628 O\n0.936691 0.325189 0.048460 O\n0.013904 0.071247 0.177016 O\n0.709048 0.274054 0.968963 O\n0.337840 0.071004 0.860741 O\n0.973034 0.461577 0.888477 O\n0.368693 0.802069 0.145577 O\n0.753721 0.813238 0.881843 O\n0.716125 0.015506 0.477858 O\n0.090617 0.270603 0.764227 O\n0.710710 0.472642 0.556698 O\n0.373364 0.192038 0.949949 O\n0.327384 0.593612 0.145628 O\n0.367369 0.604458 0.944843 O\n0.026966 0.538423 0.111523 O\n0.631307 0.802069 0.645577 O\n0.290952 0.274054 0.468963 O\n0.761053 0.415000 0.674551 O\n0.685204 0.005411 0.647440 O\n0.325661 0.213692 0.587373 O\n0.665366 0.613069 0.284342 O\n0.334679 0.326221 0.834727 O\n0.710710 0.527358 0.943302 O\n0.665366 0.386931 0.215658 O\n0.909383 0.270603 0.264227 O\n0.665321 0.673779 0.165273 O\n0.761053 0.585000 0.825449 O\n0.626636 0.192038 0.449949 O\n0.632631 0.395542 0.055157 O\n0.373364 0.807962 0.550051 O\n0.283875 0.984494 0.522142 O\n0.289290 0.527358 0.443302 O\n0.603478 0.205921 0.248004 O\n0.662160 0.071004 0.360741 O\n0.986096 0.071247 0.677016 O\n0.672616 0.406388 0.854372 O\n0.603478 0.794079 0.251996 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Na",
"Ti",
"P",
"O"
],
"chemical_system": "Na-O-P-Ti",
"density": 2.711603331655081,
"density_atomic": 0.07556348745204725,
"volume": 2117.424769489846,
"volume_molar": 7.969643756611503,
"formula_full": "Na40 Ti10 P20 O90",
"formula_reduced": "Na4TiP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1131.8835123699998,
"energy_per_atom": -7.074271952312499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.05351237,
"band_gap": 2.5735,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.122000Z",
"spacegroup": 13
},
{
"id": "mp-686372",
"created_at": "2022-09-04T14:46:18.215046Z",
"structure_string": "Na34 Pd30 F96\n1.0\n6.529708 -0.071681 -2.065721\n-0.948170 6.044373 -3.262108\n0.171506 1.232894 59.447929\nNa Pd F\n34 30 96\ndirect\n0.497589 0.237851 0.874299 Na\n0.491411 0.756502 0.874255 Na\n0.000239 0.500250 0.625063 Na\n0.001130 0.001662 0.562844 Na\n0.499403 0.240469 0.749832 Na\n0.500167 0.759333 0.750111 Na\n0.998885 0.498475 0.937085 Na\n0.996961 0.489648 0.873307 Na\n0.499839 0.240701 0.624950 Na\n0.500609 0.759895 0.625225 Na\n0.998933 0.998442 0.812212 Na\n0.999056 0.499731 0.812282 Na\n0.000770 0.501251 0.312812 Na\n0.999788 0.499718 0.749928 Na\n0.508742 0.243685 0.500718 Na\n0.502333 0.761795 0.500660 Na\n0.999958 -0.000004 0.687483 Na\n-0.000012 0.499851 0.687482 Na\n0.506242 0.241706 0.375250 Na\n0.494716 0.759127 0.374968 Na\n0.000945 0.500524 0.562756 Na\n0.002973 0.510404 0.501703 Na\n0.506009 0.242287 0.250344 Na\n0.500666 0.760040 0.250312 Na\n0.999291 0.506066 0.999811 Na\n0.001048 0.500846 0.437815 Na\n0.000537 0.500851 0.375179 Na\n0.493858 0.238841 0.124424 Na\n0.499190 0.758304 0.124867 Na\n0.000492 0.500351 0.250852 Na\n0.499269 0.240051 0.999764 Na\n0.499837 0.759400 0.000016 Na\n0.999665 0.493203 0.124131 Na\n0.999493 0.999100 0.062310 Na\n0.000973 0.002169 0.875300 Pd\n-0.000278 -0.000259 0.749926 Pd\n0.476580 0.741167 0.933551 Pd\n0.524127 0.259498 0.941585 Pd\n-0.000044 0.000184 0.625064 Pd\n0.476125 0.732977 0.808450 Pd\n0.524514 0.267472 0.816634 Pd\n-0.000585 0.998014 0.499735 Pd\n0.999403 0.998972 0.937315 Pd\n0.476587 0.733571 0.683523 Pd\n0.523891 0.266690 0.691541 Pd\n0.000189 0.000307 0.375076 Pd\n0.475787 0.732648 0.558457 Pd\n0.523511 0.267007 0.566483 Pd\n0.000263 0.000569 0.312593 Pd\n0.998407 -0.000589 0.249633 Pd\n0.475727 0.739363 0.433420 Pd\n0.523605 0.259910 0.441497 Pd\n0.001495 0.001844 0.125282 Pd\n0.475415 0.738461 0.308340 Pd\n0.523745 0.260925 0.316512 Pd\n-0.000086 0.998333 0.000003 Pd\n0.000631 0.001287 0.437855 Pd\n0.475667 0.733697 0.183456 Pd\n0.524238 0.266436 0.191496 Pd\n0.476589 0.726827 0.058536 Pd\n0.524274 0.273300 0.066582 Pd\n-0.000049 0.500709 0.187589 Pd\n0.999913 0.999837 0.187341 Pd\n-0.000276 0.498872 0.062257 Pd\n0.116844 0.723998 0.983204 F\n0.116314 0.138948 0.982183 F\n0.173202 0.721840 0.928632 F\n0.223575 0.245855 0.938944 F\n0.121899 0.143987 0.858788 F\n0.119118 0.727885 0.858972 F\n0.545254 0.898199 0.972982 F\n0.176348 0.712956 0.803434 F\n0.393687 0.574006 0.894232 F\n0.228707 0.253391 0.813594 F\n0.609096 0.425693 0.981170 F\n0.455183 0.104471 0.902356 F\n0.122802 0.145525 0.733877 F\n0.120534 0.727542 0.733765 F\n0.548512 0.894343 0.848082 F\n0.176217 0.712443 0.678282 F\n0.394338 0.573044 0.769131 F\n0.228732 0.252412 0.688379 F\n0.777140 0.754866 0.936247 F\n0.608517 0.430596 0.856276 F\n0.828142 0.279158 0.946622 F\n0.450354 0.105249 0.777245 F\n0.122924 0.145851 0.608958 F\n0.120645 0.727912 0.608829 F\n0.881868 0.276513 0.891665 F\n0.882558 0.861998 0.893108 F\n0.549773 0.894885 0.722826 F\n0.175419 0.711647 0.553120 F\n0.393996 0.572682 0.644086 F\n0.227766 0.252623 0.563383 F\n0.771902 0.747112 0.811526 F\n0.605874 0.427126 0.730869 F\n0.825347 0.288648 0.821968 F\n0.450351 0.105152 0.652181 F\n0.118147 0.723216 0.483319 F\n0.117822 0.138289 0.481942 F\n0.877151 0.854250 0.766062 F\n0.879484 0.272266 0.766193 F\n0.550162 0.894724 0.597792 F\n0.171767 0.720512 0.428385 F\n0.391921 0.569858 0.518854 F\n0.222855 0.245316 0.438763 F\n0.771265 0.747599 0.686622 F\n0.605343 0.426607 0.605777 F\n0.823320 0.287472 0.696695 F\n0.450314 0.105651 0.526873 F\n0.116650 0.724075 0.358553 F\n0.116768 0.137227 0.356847 F\n0.877060 0.854348 0.641094 F\n0.879268 0.272254 0.641205 F\n0.545227 0.895878 0.472662 F\n0.171233 0.719453 0.303302 F\n0.390840 0.570661 0.393818 F\n0.223401 0.246772 0.313854 F\n0.771541 0.746881 0.561496 F\n0.606460 0.426036 0.480795 F\n0.823114 0.287013 0.571542 F\n0.454918 0.104243 0.401993 F\n0.112643 0.718036 0.231903 F\n0.115354 0.138135 0.231715 F\n0.878195 0.856006 0.516272 F\n0.881028 0.272296 0.516058 F\n0.544748 0.894649 0.347781 F\n0.169027 0.712503 0.178183 F\n0.389266 0.571944 0.268673 F\n0.222914 0.254952 0.188925 F\n0.776348 0.753435 0.436088 F\n0.608415 0.428909 0.356051 F\n0.826999 0.278462 0.446386 F\n0.454284 0.103069 0.276988 F\n0.112916 0.719669 0.106823 F\n0.118351 0.145703 0.108501 F\n0.883429 0.863084 0.393212 F\n0.883393 0.276226 0.391511 F\n0.543173 0.894348 0.222970 F\n0.172566 0.706581 0.053455 F\n0.390306 0.573284 0.143742 F\n0.223766 0.262880 0.063947 F\n0.775843 0.752553 0.310962 F\n0.609631 0.430233 0.231254 F\n0.827711 0.279837 0.321530 F\n0.456845 0.103095 0.152044 F\n0.884093 0.862112 0.267950 F\n0.884109 0.275642 0.266623 F\n0.545608 0.894276 0.097981 F\n0.391306 0.569534 0.018930 F\n0.777118 0.745736 0.186051 F\n0.610861 0.429512 0.106305 F\n0.830959 0.287500 0.196797 F\n0.455290 0.108029 0.027236 F\n0.884515 0.859379 0.142835 F\n0.887472 0.282673 0.143428 F\n0.777100 0.737167 0.061198 F\n0.828415 0.293759 0.071666 F\n0.880571 0.855129 0.016655 F\n0.886092 0.279957 0.017939 F\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Na",
"Pd",
"F"
],
"chemical_system": "F-Na-Pd",
"density": 4.0571146375871,
"density_atomic": 0.06742214236474744,
"volume": 2373.107622929201,
"volume_molar": 8.931992589942908,
"formula_full": "Na34 Pd30 F96",
"formula_reduced": "Na17Pd15F48",
"formula_anonymous": "A15B17C48",
"energy": -725.7551649699999,
"energy_per_atom": -4.5359697810625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.40316497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5149181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.300000Z",
"spacegroup": 1
},
{
"id": "mp-684024",
"created_at": "2022-09-04T14:45:59.001514Z",
"structure_string": "Li64 Si32 N64\n1.0\n9.955027 0.000000 0.000000\n0.000000 9.967009 0.000000\n0.000000 0.000000 15.084372\nLi Si N\n64 32 64\ndirect\n0.399150 0.847816 0.622468 Li\n0.291715 0.027703 0.875457 Li\n0.638066 0.704321 0.121340 Li\n0.957552 0.619240 0.873575 Li\n0.396860 0.938769 0.478652 Li\n0.671579 0.162132 0.227801 Li\n0.208285 0.972297 0.375457 Li\n0.808667 0.394075 0.284243 Li\n0.363980 0.422089 0.537423 Li\n0.708285 0.972297 0.124543 Li\n0.636020 0.577911 0.462577 Li\n0.138066 0.704321 0.378660 Li\n0.138066 0.795679 0.878660 Li\n0.708285 0.527703 0.624543 Li\n0.603140 0.438769 0.021348 Li\n0.828421 0.662132 0.227801 Li\n0.328421 0.662132 0.272199 Li\n0.863980 0.422089 0.962577 Li\n0.042448 0.380760 0.126425 Li\n0.691333 0.894075 0.284243 Li\n0.136020 0.922089 0.537423 Li\n0.828421 0.837868 0.727801 Li\n0.171579 0.162132 0.272199 Li\n0.603140 0.061231 0.521348 Li\n0.808667 0.105925 0.784243 Li\n0.191333 0.605925 0.715757 Li\n0.638066 0.795679 0.621340 Li\n0.899150 0.847816 0.877532 Li\n0.291715 0.472297 0.375457 Li\n0.600850 0.347816 0.877532 Li\n0.042448 0.119240 0.626425 Li\n0.208285 0.527703 0.875457 Li\n0.328421 0.837868 0.772199 Li\n0.457552 0.880760 0.126425 Li\n0.100850 0.347816 0.622468 Li\n0.308667 0.105925 0.715757 Li\n0.103140 0.438769 0.478652 Li\n0.399150 0.652184 0.122468 Li\n0.363980 0.077911 0.037423 Li\n0.671579 0.337868 0.727801 Li\n0.396860 0.561231 0.978652 Li\n0.136020 0.577911 0.037423 Li\n0.361934 0.204321 0.378660 Li\n0.191333 0.894075 0.215757 Li\n0.457552 0.619240 0.626425 Li\n0.636020 0.922089 0.962577 Li\n0.861934 0.204321 0.121340 Li\n0.542448 0.119240 0.873575 Li\n0.100850 0.152184 0.122468 Li\n0.957552 0.880760 0.373575 Li\n0.791715 0.027703 0.624543 Li\n0.691333 0.605925 0.784243 Li\n0.861934 0.295679 0.621340 Li\n0.896860 0.561231 0.521348 Li\n0.791715 0.472297 0.124543 Li\n0.171579 0.337868 0.772199 Li\n0.103140 0.061231 0.978652 Li\n0.308667 0.394075 0.215757 Li\n0.542448 0.380760 0.373575 Li\n0.361934 0.295679 0.878660 Li\n0.863980 0.077911 0.462577 Li\n0.600850 0.152184 0.377532 Li\n0.896860 0.938769 0.021348 Li\n0.899150 0.652184 0.377532 Li\n0.858379 0.167172 0.943426 Si\n0.858379 0.332828 0.443426 Si\n0.433599 0.604763 0.813353 Si\n0.566401 0.395237 0.186647 Si\n0.566401 0.104763 0.686647 Si\n0.391207 0.680696 0.442678 Si\n0.066401 0.395237 0.313353 Si\n0.891207 0.819304 0.557322 Si\n0.066401 0.104763 0.813353 Si\n0.413764 0.143979 0.199568 Si\n0.608793 0.180696 0.057322 Si\n0.586236 0.643979 0.300432 Si\n0.913764 0.143979 0.300432 Si\n0.086236 0.856021 0.699568 Si\n0.108793 0.319304 0.942678 Si\n0.933599 0.604763 0.686647 Si\n0.913764 0.356021 0.800432 Si\n0.433599 0.895237 0.313353 Si\n0.891207 0.680696 0.057322 Si\n0.586236 0.856021 0.800432 Si\n0.933599 0.895237 0.186647 Si\n0.086236 0.643979 0.199568 Si\n0.358379 0.167172 0.556574 Si\n0.358379 0.332828 0.056574 Si\n0.413764 0.356021 0.699568 Si\n0.608793 0.319304 0.557322 Si\n0.141621 0.667172 0.556574 Si\n0.641621 0.832828 0.443426 Si\n0.391207 0.819304 0.942678 Si\n0.108793 0.180696 0.442678 Si\n0.141621 0.832828 0.056574 Si\n0.641621 0.667172 0.943426 Si\n0.162345 0.975021 0.767515 N\n0.662345 0.524979 0.232485 N\n0.289309 0.281363 0.632486 N\n0.442975 0.040870 0.615116 N\n0.210691 0.781363 0.632486 N\n0.710691 0.718637 0.367514 N\n0.031351 0.433569 0.869921 N\n0.493390 0.274813 0.261907 N\n0.057025 0.959130 0.115116 N\n0.942975 0.459130 0.384884 N\n0.662345 0.975021 0.732485 N\n0.263291 0.588631 0.492411 N\n0.942975 0.040870 0.884884 N\n0.337655 0.475021 0.767515 N\n0.968649 0.933569 0.630079 N\n0.993390 0.274813 0.238093 N\n0.516365 0.750113 0.012785 N\n0.263291 0.911369 0.992411 N\n0.289309 0.218637 0.132486 N\n0.983635 0.249887 0.512785 N\n0.483635 0.250113 0.487215 N\n0.557025 0.540870 0.884884 N\n0.315763 0.806597 0.378054 N\n0.837655 0.475021 0.732485 N\n0.684237 0.306597 0.121946 N\n0.493390 0.225187 0.761907 N\n0.983635 0.250113 0.012785 N\n0.710691 0.781363 0.867514 N\n0.057025 0.540870 0.615116 N\n0.468649 0.933569 0.869921 N\n0.557025 0.959130 0.384884 N\n0.016365 0.749887 0.987215 N\n0.483635 0.249887 0.987215 N\n0.815763 0.693403 0.621946 N\n0.789309 0.281363 0.867514 N\n0.736709 0.088631 0.007589 N\n0.468649 0.566431 0.369921 N\n0.315763 0.693403 0.878054 N\n0.184237 0.306597 0.378054 N\n0.016365 0.750113 0.487215 N\n0.531351 0.066431 0.130079 N\n0.006610 0.725187 0.761907 N\n0.531351 0.433569 0.630079 N\n0.993390 0.225187 0.738093 N\n0.337655 0.024979 0.267515 N\n0.162345 0.524979 0.267515 N\n0.210691 0.718637 0.132486 N\n0.236709 0.088631 0.492411 N\n0.763291 0.588631 0.007589 N\n0.763291 0.911369 0.507589 N\n0.506610 0.774813 0.238093 N\n0.789309 0.218637 0.367514 N\n0.968649 0.566431 0.130079 N\n0.031351 0.066431 0.369921 N\n0.516365 0.749887 0.512785 N\n0.506610 0.725187 0.738093 N\n0.236709 0.411369 0.992411 N\n0.736709 0.411369 0.507589 N\n0.184237 0.193403 0.878054 N\n0.837655 0.024979 0.232485 N\n0.006610 0.774813 0.261907 N\n0.815763 0.806597 0.121946 N\n0.442975 0.459130 0.115116 N\n0.684237 0.193403 0.621946 N\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Li",
"Si",
"N"
],
"chemical_system": "Li-N-Si",
"density": 2.4845290124560155,
"density_atomic": 0.10690190780973471,
"volume": 1496.6992009606593,
"volume_molar": 5.633333289727886,
"formula_full": "Li64 Si32 N64",
"formula_reduced": "Li2SiN2",
"formula_anonymous": "AB2C2",
"energy": -1008.7987751,
"energy_per_atom": -6.304992344375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -985.6947751,
"band_gap": 3.8508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.015000Z",
"spacegroup": 61
},
{
"id": "mp-777863",
"created_at": "2022-09-04T14:42:25.680548Z",
"structure_string": "Li24 Mn4 V12 P24 O96\n1.0\n10.241685 0.091026 -0.001309\n-3.328160 9.650697 0.043792\n-0.002091 0.075128 16.679396\nLi Mn V P O\n24 4 12 24 96\ndirect\n0.060029 0.938755 0.813362 Li\n0.062726 0.437736 0.687727 Li\n0.189386 0.812699 0.438435 Li\n0.249414 0.500043 0.875945 Li\n0.249365 0.499633 0.376078 Li\n0.311005 0.688945 0.061016 Li\n0.184306 0.310699 0.062222 Li\n0.439647 0.561362 0.686475 Li\n0.250332 0.001955 0.624284 Li\n0.562077 0.939102 0.187319 Li\n0.313252 0.188154 0.437742 Li\n0.250469 0.999747 0.123809 Li\n0.688327 0.811693 0.562142 Li\n0.437767 0.063248 0.812607 Li\n0.562211 0.436604 0.313513 Li\n0.814116 0.689434 0.937870 Li\n0.687880 0.309828 0.938721 Li\n0.749166 0.499646 0.625249 Li\n0.749560 0.498883 0.124489 Li\n0.751044 0.000973 0.874803 Li\n0.811699 0.188546 0.561922 Li\n0.937411 0.559986 0.312347 Li\n0.750590 0.998952 0.375352 Li\n0.937960 0.063033 0.186525 Li\n0.000013 0.500091 0.499987 Mn\n0.000617 0.000316 0.500217 Mn\n0.749509 0.750496 0.750362 Mn\n0.500173 0.999914 0.000030 Mn\n0.999424 0.500310 0.000028 V\n0.249765 0.750769 0.749811 V\n0.250078 0.749999 0.249944 V\n0.000034 0.000106 0.000108 V\n0.249980 0.250688 0.749769 V\n0.250488 0.249379 0.249653 V\n0.499910 0.499888 0.499858 V\n0.499364 0.499484 0.999705 V\n0.500540 0.999680 0.500015 V\n0.749977 0.749229 0.250227 V\n0.749953 0.250026 0.750052 V\n0.750275 0.249294 0.250249 V\n0.998977 0.751938 0.623931 P\n0.061889 0.937963 0.312899 P\n0.999598 0.749761 0.125562 P\n0.183217 0.808868 0.937281 P\n0.000317 0.251178 0.874978 P\n0.001400 0.248360 0.376396 P\n0.062303 0.437242 0.188562 P\n0.315804 0.691476 0.562701 P\n0.191006 0.318076 0.561898 P\n0.499609 0.751332 0.876469 P\n0.565567 0.937714 0.689037 P\n0.310840 0.184807 0.938584 P\n0.500374 0.750384 0.374370 P\n0.437967 0.561358 0.187305 P\n0.559712 0.434538 0.812071 P\n0.499706 0.248722 0.625112 P\n0.437928 0.062569 0.311472 P\n0.688326 0.813846 0.061754 P\n0.500077 0.248431 0.123176 P\n0.809841 0.683213 0.437823 P\n0.684787 0.309036 0.437561 P\n0.934194 0.562476 0.810980 P\n0.816168 0.190622 0.062541 P\n0.940425 0.066100 0.687626 P\n0.011945 0.902294 0.104055 O\n0.047944 0.847719 0.938773 O\n0.060830 0.856816 0.553236 O\n0.104950 0.987586 0.400349 O\n0.102600 0.813432 0.692766 O\n0.102795 0.803298 0.309062 O\n0.010479 0.399647 0.397197 O\n0.089896 0.590263 0.795165 O\n0.150893 0.761976 0.147145 O\n0.054373 0.357759 0.556331 O\n0.158734 0.651051 0.953784 O\n0.060571 0.352728 0.944504 O\n0.106742 0.489385 0.101771 O\n0.237112 0.853048 0.850022 O\n0.134832 0.543417 0.253747 O\n0.211928 0.621068 0.497000 O\n0.102507 0.311589 0.804836 O\n0.101090 0.301177 0.192669 O\n0.286312 0.879010 0.003260 O\n0.262439 0.647909 0.650140 O\n0.365385 0.956639 0.246112 O\n0.339862 0.849058 0.545991 O\n0.096892 0.092103 0.704764 O\n0.152445 0.260442 0.355777 O\n0.409934 0.910616 0.704648 O\n0.349011 0.737901 0.352670 O\n0.168135 0.163864 0.546846 O\n0.238762 0.362921 0.648893 O\n0.136519 0.046711 0.247935 O\n0.398123 0.691057 0.806656 O\n0.397415 0.696269 0.190952 O\n0.203267 0.111585 0.004040 O\n0.297472 0.392535 0.495743 O\n0.509868 0.903668 0.897631 O\n0.261177 0.141737 0.851930 O\n0.363506 0.452380 0.252109 O\n0.436855 0.647609 0.946348 O\n0.337177 0.340663 0.954628 O\n0.395177 0.511408 0.100145 O\n0.451043 0.652605 0.560960 O\n0.403096 0.408837 0.795081 O\n0.553417 0.855442 0.057320 O\n0.348895 0.236623 0.143872 O\n0.608906 0.987006 0.601789 O\n0.560160 0.852414 0.443716 O\n0.489198 0.598443 0.395667 O\n0.396970 0.188318 0.695118 O\n0.399075 0.198617 0.307430 O\n0.607263 0.801699 0.693897 O\n0.604104 0.810829 0.304507 O\n0.510813 0.400587 0.603505 O\n0.440198 0.146528 0.555673 O\n0.393213 0.010367 0.398126 O\n0.651094 0.763159 0.856430 O\n0.446277 0.144000 0.943326 O\n0.592804 0.586328 0.205094 O\n0.549563 0.347834 0.439587 O\n0.601907 0.486688 0.898865 O\n0.661807 0.658309 0.045170 O\n0.562187 0.352052 0.053192 O\n0.631216 0.540449 0.746295 O\n0.737429 0.856104 0.148999 O\n0.488940 0.095709 0.102054 O\n0.702538 0.608118 0.503211 O\n0.796623 0.887833 0.997020 O\n0.600502 0.299237 0.810129 O\n0.601184 0.308002 0.192859 O\n0.868986 0.960533 0.753698 O\n0.762583 0.639340 0.350214 O\n0.832732 0.837236 0.453223 O\n0.651028 0.261140 0.646888 O\n0.593985 0.087625 0.294781 O\n0.847702 0.740067 0.643842 O\n0.907283 0.912824 0.294914 O\n0.660550 0.151293 0.453897 O\n0.637473 0.043641 0.754127 O\n0.737898 0.353081 0.350226 O\n0.892689 0.698598 0.806031 O\n0.713184 0.120755 0.996438 O\n0.896506 0.689186 0.195590 O\n0.788628 0.379192 0.503334 O\n0.862360 0.456378 0.746001 O\n0.762460 0.146019 0.149647 O\n0.891030 0.513159 0.898333 O\n0.939034 0.648341 0.056144 O\n0.840815 0.348597 0.046373 O\n0.945879 0.642729 0.443095 O\n0.849076 0.239008 0.853287 O\n0.906185 0.411566 0.205490 O\n0.990725 0.601002 0.603154 O\n0.899268 0.201214 0.689841 O\n0.898115 0.187631 0.307723 O\n0.897931 0.014217 0.600602 O\n0.940251 0.143344 0.447041 O\n0.951413 0.151804 0.060729 O\n0.987972 0.098670 0.896763 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.290695906299747,
"density_atomic": 0.09675852432742559,
"volume": 1653.6010766200682,
"volume_molar": 6.223886527683497,
"formula_full": "Li24 Mn4 V12 P24 O96",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -1217.9270722,
"energy_per_atom": -7.612044201250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.9030722,
"band_gap": 0.4703000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.030000Z",
"spacegroup": 1
},
{
"id": "mp-849797",
"created_at": "2022-09-04T14:42:47.693388Z",
"structure_string": "B48 H80 C16 S8 Br8\n1.0\n9.748286 0.000000 0.000000\n0.000000 9.891919 0.000000\n0.000000 0.000000 19.355303\nB H C S Br\n48 80 16 8 8\ndirect\n0.012364 0.388529 0.360231 B\n0.016572 0.572454 0.477346 B\n0.020128 0.900473 0.049156 B\n0.057559 0.038830 0.104087 B\n0.068771 0.551514 0.330606 B\n0.072120 0.664324 0.403209 B\n0.135479 0.326800 0.420239 B\n0.136982 0.441120 0.490872 B\n0.189481 0.420201 0.346960 B\n0.194848 0.601898 0.463398 B\n0.225842 0.589319 0.373398 B\n0.231614 0.549354 0.928258 B\n0.268386 0.450646 0.428258 B\n0.274158 0.410681 0.873398 B\n0.305152 0.398102 0.963398 B\n0.310519 0.579799 0.846960 B\n0.363018 0.558880 0.990872 B\n0.364521 0.673200 0.920239 B\n0.427880 0.335676 0.903209 B\n0.431229 0.448486 0.830606 B\n0.442441 0.961170 0.604087 B\n0.479872 0.099527 0.549156 B\n0.483428 0.427546 0.977346 B\n0.487636 0.611471 0.860231 B\n0.512364 0.111471 0.639769 B\n0.516572 0.927546 0.522654 B\n0.520128 0.599527 0.950844 B\n0.557559 0.461170 0.895913 B\n0.568771 0.948486 0.669394 B\n0.572120 0.835676 0.596791 B\n0.635479 0.173200 0.579761 B\n0.636982 0.058880 0.509128 B\n0.689481 0.079799 0.653040 B\n0.694848 0.898102 0.536602 B\n0.725842 0.910681 0.626602 B\n0.731614 0.950646 0.071742 B\n0.768386 0.049354 0.571742 B\n0.774158 0.089319 0.126602 B\n0.805152 0.101898 0.036602 B\n0.810519 0.920201 0.153040 B\n0.863018 0.941120 0.009128 B\n0.864521 0.826800 0.079761 B\n0.927880 0.164324 0.096791 B\n0.931229 0.051514 0.169394 B\n0.942441 0.538830 0.395913 B\n0.979872 0.400473 0.450844 B\n0.983428 0.072454 0.022654 B\n0.987636 0.888529 0.139769 B\n0.030930 0.540854 0.627994 H\n0.043843 0.127913 0.977021 H\n0.050129 0.813195 0.176345 H\n0.055775 0.880288 0.879782 H\n0.045632 0.591027 0.273425 H\n0.048911 0.782546 0.396970 H\n0.066156 0.405835 0.688560 H\n0.052190 0.938057 0.560588 H\n0.084836 0.990802 0.694128 H\n0.089732 0.574694 0.082788 H\n0.106240 0.833818 0.021127 H\n0.116000 0.583021 0.939253 H\n0.160173 0.208817 0.426831 H\n0.165976 0.567636 0.167121 H\n0.181867 0.061776 0.538624 H\n0.190726 0.892236 0.504354 H\n0.196808 0.432799 0.106314 H\n0.215880 0.114881 0.674714 H\n0.248412 0.983231 0.736840 H\n0.239881 0.324913 0.999903 H\n0.260119 0.675087 0.499903 H\n0.251588 0.016769 0.236840 H\n0.284120 0.885119 0.174714 H\n0.303192 0.567201 0.606314 H\n0.309274 0.107764 0.004354 H\n0.318133 0.938224 0.038624 H\n0.334024 0.432364 0.667121 H\n0.339827 0.791183 0.926831 H\n0.384000 0.416979 0.439253 H\n0.393760 0.166182 0.521127 H\n0.410268 0.425306 0.582788 H\n0.415164 0.009198 0.194128 H\n0.447810 0.061943 0.060588 H\n0.433844 0.594165 0.188560 H\n0.451089 0.217454 0.896970 H\n0.454368 0.408973 0.773425 H\n0.444225 0.119712 0.379782 H\n0.449871 0.186805 0.676345 H\n0.456157 0.872087 0.477021 H\n0.469070 0.459146 0.127994 H\n0.530930 0.959146 0.372006 H\n0.543843 0.372087 0.022979 H\n0.550129 0.686805 0.823655 H\n0.555775 0.619712 0.120218 H\n0.545632 0.908973 0.726575 H\n0.548911 0.717454 0.603030 H\n0.566156 0.094165 0.311440 H\n0.552190 0.561943 0.439412 H\n0.584836 0.509198 0.305872 H\n0.589732 0.925306 0.917212 H\n0.606240 0.666182 0.978873 H\n0.616000 0.916979 0.060747 H\n0.660173 0.291183 0.573169 H\n0.665976 0.932364 0.832879 H\n0.681867 0.438224 0.461376 H\n0.690726 0.607764 0.495646 H\n0.696808 0.067201 0.893686 H\n0.715880 0.385119 0.325286 H\n0.748412 0.516769 0.263160 H\n0.739881 0.175087 0.000097 H\n0.760119 0.824913 0.500097 H\n0.751588 0.483231 0.763160 H\n0.784120 0.614881 0.825286 H\n0.803192 0.932799 0.393686 H\n0.809274 0.392236 0.995646 H\n0.818133 0.561776 0.961376 H\n0.834024 0.067636 0.332879 H\n0.839827 0.708817 0.073169 H\n0.884000 0.083021 0.560747 H\n0.893760 0.333818 0.478873 H\n0.910268 0.074694 0.417212 H\n0.915164 0.490802 0.805872 H\n0.947810 0.438057 0.939412 H\n0.933844 0.905835 0.811440 H\n0.951089 0.282546 0.103030 H\n0.954368 0.091027 0.226575 H\n0.944225 0.380288 0.620218 H\n0.949871 0.313195 0.323655 H\n0.956157 0.627913 0.522979 H\n0.969070 0.040854 0.872006 H\n0.039599 0.431534 0.634936 C\n0.160832 0.955083 0.548566 C\n0.179360 0.541220 0.112407 C\n0.195335 0.009948 0.688749 C\n0.304665 0.990052 0.188749 C\n0.320640 0.458780 0.612407 C\n0.339168 0.044917 0.048566 C\n0.460401 0.568466 0.134936 C\n0.539599 0.068466 0.365064 C\n0.660832 0.544917 0.451434 C\n0.679360 0.958780 0.887593 C\n0.695335 0.490052 0.311251 C\n0.804665 0.509948 0.811251 C\n0.820640 0.041220 0.387593 C\n0.839168 0.455083 0.951434 C\n0.960401 0.931534 0.865064 C\n0.174169 0.366724 0.580316 S\n0.240538 0.101037 0.122055 S\n0.259462 0.898963 0.622055 S\n0.325831 0.633276 0.080316 S\n0.674169 0.133276 0.419684 S\n0.740538 0.398963 0.877945 S\n0.759462 0.601037 0.377945 S\n0.825831 0.866724 0.919684 S\n0.132599 0.296914 0.826502 Br\n0.204934 0.668689 0.771596 Br\n0.295066 0.331311 0.271596 Br\n0.367401 0.703086 0.326502 Br\n0.632599 0.203086 0.173498 Br\n0.704934 0.831311 0.228404 Br\n0.795066 0.168689 0.728404 Br\n0.867401 0.796914 0.673498 Br\n",
"nsites": 160,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"S",
"Br"
],
"chemical_system": "B-Br-C-H-S",
"density": 1.5013453068178624,
"density_atomic": 0.08572573048431836,
"volume": 1866.4174582830587,
"volume_molar": 7.0248929066887555,
"formula_full": "B48 H80 C16 S8 Br8",
"formula_reduced": "B6H10C2SBr",
"formula_anonymous": "ABC2D6E10",
"energy": -832.58916323,
"energy_per_atom": -5.2036822701875005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -824.2931632299999,
"band_gap": 4.5166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.340000Z",
"spacegroup": 19
},
{
"id": "mp-1178138",
"created_at": "2022-09-04T14:40:16.939774Z",
"structure_string": "Li24 Mn14 V2 P24 O96\n1.0\n8.607701 -0.116354 0.005875\n-0.284176 12.330038 -0.000868\n0.011480 -0.001085 17.500803\nLi Mn V P O\n24 14 2 24 96\ndirect\n0.077832 0.695208 0.043472 Li\n0.081419 0.696341 0.542435 Li\n0.075619 0.761534 0.845924 Li\n0.077749 0.758714 0.349341 Li\n0.208308 0.174011 0.390731 Li\n0.211001 0.173994 0.888685 Li\n0.289669 0.324371 0.138994 Li\n0.291483 0.327279 0.640325 Li\n0.426493 0.741515 0.098100 Li\n0.419924 0.738028 0.597103 Li\n0.421285 0.803410 0.294675 Li\n0.418689 0.804849 0.791111 Li\n0.580403 0.198696 0.208988 Li\n0.581872 0.196342 0.707801 Li\n0.578712 0.263621 0.402626 Li\n0.582409 0.262842 0.902778 Li\n0.708503 0.671964 0.359848 Li\n0.706524 0.671261 0.858370 Li\n0.793508 0.830089 0.109068 Li\n0.791048 0.827326 0.608888 Li\n0.919924 0.236284 0.152140 Li\n0.919190 0.237806 0.652900 Li\n0.918368 0.303670 0.458040 Li\n0.919940 0.301478 0.958463 Li\n0.247838 0.601377 0.768878 Mn\n0.251236 0.898888 0.518989 Mn\n0.249413 0.108421 0.229619 Mn\n0.247880 0.110090 0.727858 Mn\n0.251330 0.391449 0.478660 Mn\n0.251591 0.389837 0.978433 Mn\n0.747299 0.609422 0.021194 Mn\n0.747714 0.609200 0.521494 Mn\n0.752691 0.890538 0.271762 Mn\n0.752168 0.890975 0.770579 Mn\n0.749311 0.101381 0.481107 Mn\n0.748844 0.100377 0.981123 Mn\n0.751009 0.399205 0.231451 Mn\n0.751473 0.399313 0.730489 Mn\n0.247419 0.606851 0.266260 V\n0.252773 0.892608 0.015951 V\n0.035409 0.492996 0.125155 P\n0.038325 0.496139 0.626859 P\n0.104350 0.854284 0.193335 P\n0.102510 0.861339 0.692008 P\n0.102526 0.151690 0.048327 P\n0.099761 0.157060 0.548650 P\n0.396976 0.347516 0.298577 P\n0.401101 0.344049 0.798449 P\n0.394915 0.644538 0.942341 P\n0.396833 0.640236 0.443001 P\n0.462834 0.004863 0.377459 P\n0.465082 0.005907 0.875028 P\n0.539357 0.996814 0.124353 P\n0.537873 0.996362 0.622659 P\n0.603065 0.361002 0.057929 P\n0.603121 0.360719 0.557902 P\n0.604933 0.657901 0.200325 P\n0.598951 0.656911 0.701187 P\n0.900090 0.843180 0.451611 P\n0.895801 0.841923 0.949936 P\n0.897520 0.138882 0.307714 P\n0.897734 0.138859 0.807951 P\n0.959661 0.503908 0.373947 P\n0.961240 0.502899 0.873154 P\n0.047661 0.433687 0.432432 O\n0.048934 0.431151 0.930994 O\n0.082879 0.849070 0.447525 O\n0.077410 0.848606 0.945789 O\n0.068359 0.595100 0.339875 O\n0.071572 0.594981 0.839653 O\n0.074914 0.164291 0.295760 O\n0.074605 0.165556 0.796439 O\n0.101998 0.574117 0.184288 O\n0.100354 0.578384 0.686978 O\n0.139424 0.823869 0.608022 O\n0.141260 0.819932 0.109209 O\n0.143362 0.976131 0.202779 O\n0.132869 0.985197 0.696118 O\n0.139504 0.248268 0.487441 O\n0.144437 0.242194 0.986638 O\n0.149941 0.192162 0.128670 O\n0.148499 0.196861 0.629037 O\n0.167470 0.432746 0.087171 O\n0.171859 0.437790 0.588723 O\n0.173385 0.046963 0.022947 O\n0.172021 0.054466 0.520768 O\n0.195554 0.786077 0.252472 O\n0.196396 0.800886 0.752597 O\n0.304273 0.713108 0.001554 O\n0.301951 0.700208 0.503691 O\n0.329105 0.446858 0.771140 O\n0.326368 0.452179 0.273000 O\n0.330609 0.064763 0.339710 O\n0.331765 0.064525 0.837063 O\n0.348585 0.306155 0.378747 O\n0.352547 0.305311 0.879200 O\n0.366760 0.516176 0.447320 O\n0.356286 0.522660 0.951884 O\n0.359127 0.677706 0.359474 O\n0.357845 0.678539 0.857887 O\n0.355865 0.257000 0.236973 O\n0.360540 0.253005 0.737274 O\n0.400062 0.924655 0.934665 O\n0.399581 0.922296 0.437019 O\n0.430112 0.905624 0.090831 O\n0.427660 0.904424 0.589048 O\n0.423413 0.651802 0.196088 O\n0.416102 0.651099 0.697374 O\n0.426160 0.334659 0.045859 O\n0.426382 0.334484 0.546845 O\n0.451698 0.068527 0.182808 O\n0.450079 0.066639 0.681206 O\n0.549645 0.934458 0.318742 O\n0.551821 0.935900 0.816179 O\n0.573678 0.666401 0.454308 O\n0.572203 0.666898 0.953256 O\n0.580073 0.351341 0.301955 O\n0.583765 0.348989 0.802076 O\n0.573445 0.096461 0.411162 O\n0.574143 0.097094 0.910025 O\n0.600849 0.078951 0.063682 O\n0.600122 0.078933 0.562858 O\n0.640802 0.748658 0.262566 O\n0.637575 0.748480 0.762139 O\n0.638503 0.324216 0.142147 O\n0.641219 0.323046 0.641918 O\n0.631805 0.485051 0.053269 O\n0.633463 0.484668 0.554585 O\n0.648497 0.696385 0.620856 O\n0.655582 0.698259 0.120343 O\n0.674881 0.940917 0.162905 O\n0.671179 0.937798 0.660543 O\n0.677889 0.555734 0.228410 O\n0.671507 0.554679 0.729639 O\n0.697433 0.300706 0.497101 O\n0.698756 0.300474 0.997919 O\n0.802960 0.199566 0.247497 O\n0.802880 0.198885 0.747563 O\n0.827438 0.945441 0.479779 O\n0.822292 0.943653 0.978902 O\n0.823876 0.559839 0.412337 O\n0.827935 0.561418 0.911529 O\n0.850816 0.803294 0.371317 O\n0.845403 0.801912 0.870069 O\n0.860414 0.750844 0.011968 O\n0.861277 0.751565 0.512717 O\n0.867384 0.015073 0.303846 O\n0.868200 0.014879 0.804051 O\n0.861847 0.176409 0.391833 O\n0.860981 0.176138 0.892153 O\n0.898391 0.421053 0.313631 O\n0.898706 0.421509 0.812819 O\n0.926866 0.832300 0.204428 O\n0.925401 0.835046 0.703351 O\n0.925685 0.402202 0.160246 O\n0.928696 0.404056 0.660843 O\n0.919518 0.147966 0.051490 O\n0.916939 0.151426 0.552515 O\n0.950514 0.566365 0.568693 O\n0.949373 0.563240 0.066351 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9662588199981146,
"density_atomic": 0.08616798486401617,
"volume": 1856.8381313837149,
"volume_molar": 6.988837872330065,
"formula_full": "Li24 Mn14 V2 P24 O96",
"formula_reduced": "Li12Mn7V(PO4)12",
"formula_anonymous": "AB7C12D12E48",
"energy": -1209.59093272,
"energy_per_atom": -7.559943329499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.88693272,
"band_gap": 0.5092000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0000023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.232000Z",
"spacegroup": 1
},
{
"id": "mp-680718",
"created_at": "2022-09-04T14:40:14.477316Z",
"structure_string": "Er16 B48 O96\n1.0\n7.415795 0.000000 0.000000\n0.000000 12.262170 0.000000\n0.000000 0.000000 15.963973\nEr B O\n16 48 96\ndirect\n0.750000 0.009530 0.121165 Er\n0.750000 0.435330 0.327332 Er\n0.250000 0.509530 0.378835 Er\n0.750000 0.765497 0.627849 Er\n0.250000 0.265497 0.872151 Er\n0.750000 0.490470 0.621165 Er\n0.250000 0.911414 0.548193 Er\n0.750000 0.411414 0.951807 Er\n0.250000 0.990470 0.878835 Er\n0.750000 0.734503 0.127849 Er\n0.750000 0.064670 0.827332 Er\n0.750000 0.088586 0.451807 Er\n0.250000 0.234503 0.372151 Er\n0.250000 0.588586 0.048193 Er\n0.250000 0.564670 0.672668 Er\n0.250000 0.935330 0.172668 Er\n0.076261 0.142821 0.109628 B\n0.931096 0.128550 0.258335 B\n0.421852 0.516556 0.847735 B\n0.060002 0.676993 0.532135 B\n0.573434 0.653935 0.943422 B\n0.431096 0.871450 0.741665 B\n0.421852 0.983444 0.347735 B\n0.070310 0.185245 0.717747 B\n0.060002 0.823007 0.032135 B\n0.570310 0.814755 0.282253 B\n0.070310 0.314755 0.217747 B\n0.073434 0.346065 0.056578 B\n0.426566 0.346065 0.056578 B\n0.439998 0.676993 0.532135 B\n0.429690 0.314755 0.217747 B\n0.926566 0.846065 0.443422 B\n0.931096 0.371450 0.758335 B\n0.423739 0.142821 0.109628 B\n0.426566 0.153935 0.556578 B\n0.078148 0.516556 0.847735 B\n0.078148 0.983444 0.347735 B\n0.576261 0.642821 0.390372 B\n0.439998 0.823007 0.032135 B\n0.929690 0.685245 0.782253 B\n0.921852 0.483444 0.152265 B\n0.939998 0.323007 0.467865 B\n0.560002 0.323007 0.467865 B\n0.923739 0.642821 0.390372 B\n0.939998 0.176993 0.967865 B\n0.431096 0.628550 0.241665 B\n0.076261 0.357179 0.609628 B\n0.570310 0.685245 0.782253 B\n0.068904 0.871450 0.741665 B\n0.568904 0.371450 0.758335 B\n0.429690 0.185245 0.717747 B\n0.573434 0.846065 0.443422 B\n0.560002 0.176993 0.967865 B\n0.568904 0.128550 0.258335 B\n0.578148 0.483444 0.152265 B\n0.929690 0.814755 0.282253 B\n0.068904 0.628550 0.241665 B\n0.578148 0.016556 0.652265 B\n0.073434 0.153935 0.556578 B\n0.423739 0.357179 0.609628 B\n0.923739 0.857179 0.890372 B\n0.921852 0.016556 0.652265 B\n0.576261 0.857179 0.890372 B\n0.926566 0.653935 0.943422 B\n0.060258 0.568380 0.930996 O\n0.534254 0.576764 0.314518 O\n0.250000 0.142874 0.745614 O\n0.926035 0.765437 0.371096 O\n0.565867 0.399565 0.218231 O\n0.933516 0.064619 0.336446 O\n0.457293 0.120889 0.903760 O\n0.034254 0.076764 0.185482 O\n0.065867 0.600435 0.781769 O\n0.566711 0.377800 0.548536 O\n0.477970 0.269753 0.777165 O\n0.976647 0.790335 0.522346 O\n0.957293 0.879111 0.096240 O\n0.750000 0.642874 0.754386 O\n0.934133 0.399565 0.218231 O\n0.965746 0.576764 0.314518 O\n0.750000 0.600651 0.951499 O\n0.542707 0.879111 0.096240 O\n0.957293 0.620889 0.596240 O\n0.042707 0.379111 0.403760 O\n0.939742 0.431620 0.069004 O\n0.534254 0.923236 0.814518 O\n0.939742 0.068380 0.569004 O\n0.522030 0.769753 0.722835 O\n0.933289 0.377800 0.548536 O\n0.476647 0.209665 0.477654 O\n0.934133 0.100435 0.718231 O\n0.250000 0.399349 0.048501 O\n0.426035 0.234563 0.628904 O\n0.022030 0.269753 0.777165 O\n0.250000 0.357126 0.245614 O\n0.977970 0.769753 0.722835 O\n0.523353 0.709665 0.022346 O\n0.933289 0.122200 0.048536 O\n0.750000 0.359935 0.723883 O\n0.566484 0.064619 0.336446 O\n0.439742 0.568380 0.930996 O\n0.926035 0.734563 0.871096 O\n0.250000 0.640065 0.276117 O\n0.542707 0.620889 0.596240 O\n0.433516 0.935381 0.663554 O\n0.523353 0.790335 0.522346 O\n0.750000 0.899349 0.451499 O\n0.250000 0.457236 0.841493 O\n0.023353 0.290335 0.977654 O\n0.465746 0.423236 0.685482 O\n0.023353 0.209665 0.477654 O\n0.250000 0.859935 0.776117 O\n0.476647 0.290335 0.977654 O\n0.066711 0.877800 0.951464 O\n0.933516 0.435381 0.836446 O\n0.042707 0.120889 0.903760 O\n0.573965 0.734563 0.871096 O\n0.965746 0.923236 0.814518 O\n0.750000 0.196320 0.933425 O\n0.022030 0.230247 0.277165 O\n0.560258 0.068380 0.569004 O\n0.250000 0.042764 0.341493 O\n0.433289 0.622200 0.451464 O\n0.065867 0.899565 0.281769 O\n0.750000 0.895358 0.922320 O\n0.560258 0.431620 0.069004 O\n0.465746 0.076764 0.185482 O\n0.250000 0.696320 0.566575 O\n0.250000 0.100651 0.548501 O\n0.439742 0.931620 0.430996 O\n0.250000 0.395358 0.577680 O\n0.066484 0.564619 0.163554 O\n0.477970 0.230247 0.277165 O\n0.034254 0.423236 0.685482 O\n0.750000 0.857126 0.254386 O\n0.426035 0.265437 0.128904 O\n0.073965 0.234563 0.628904 O\n0.750000 0.604642 0.422320 O\n0.073965 0.265437 0.128904 O\n0.566484 0.435381 0.836446 O\n0.250000 0.104642 0.077680 O\n0.066711 0.622200 0.451464 O\n0.565867 0.100435 0.718231 O\n0.566711 0.122200 0.048536 O\n0.250000 0.803680 0.066575 O\n0.522030 0.730247 0.222835 O\n0.433289 0.877800 0.951464 O\n0.750000 0.542764 0.158507 O\n0.434133 0.600435 0.781769 O\n0.750000 0.140065 0.223883 O\n0.750000 0.957236 0.658507 O\n0.457293 0.379111 0.403760 O\n0.434133 0.899565 0.281769 O\n0.976647 0.709665 0.022346 O\n0.066484 0.935381 0.663554 O\n0.750000 0.303680 0.433425 O\n0.433516 0.564619 0.163554 O\n0.573965 0.765437 0.371096 O\n0.977970 0.730247 0.222835 O\n0.060258 0.931620 0.430996 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Er",
"B",
"O"
],
"chemical_system": "B-Er-O",
"density": 5.4117451202770726,
"density_atomic": 0.110218361230316,
"volume": 1451.663753788342,
"volume_molar": 5.463827163439611,
"formula_full": "Er16 B48 O96",
"formula_reduced": "Er(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1380.70219908,
"energy_per_atom": -8.629388744249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1314.7501990799997,
"band_gap": 5.550699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0102599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.449000Z",
"spacegroup": 62
},
{
"id": "mp-1247714",
"created_at": "2022-09-04T14:39:27.112376Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 0.625338 0.255405 Ca\n0.273398 0.625381 0.751707 Ca\n0.766690 0.124880 0.254142 Ca\n0.768426 0.125058 0.755300 Ca\n0.767909 0.625203 0.254427 Ca\n0.773044 0.624954 0.755659 Ca\n0.997233 0.998124 0.249508 Ti\n0.998686 0.998344 0.751831 Ti\n0.997082 0.500522 0.250650 Ti\n0.251403 0.998803 0.998383 Ti\n0.252304 0.997748 0.502819 Ti\n0.249162 0.501526 0.998017 Ti\n0.249888 0.249684 0.997191 Ti\n0.251710 0.251493 0.504247 Ti\n0.250666 0.750012 0.999295 Ti\n0.995841 0.251230 0.249901 Ti\n0.998317 0.251546 0.751486 Ti\n0.998744 0.750101 0.250363 Ti\n0.000455 0.501775 0.749453 Mn\n0.502734 0.999390 0.252028 Mn\n0.502240 0.999772 0.752002 Mn\n0.502196 0.501560 0.252398 Mn\n0.501443 0.501754 0.748272 Mn\n0.251618 0.502374 0.500709 Mn\n0.748343 0.999228 0.001555 Mn\n0.746741 0.998488 0.501427 Mn\n0.749909 0.500362 0.000577 Mn\n0.749905 0.501094 0.502566 Mn\n0.252196 0.748536 0.498956 Mn\n0.749745 0.249545 0.001964 Mn\n0.746613 0.251123 0.501643 Mn\n0.748479 0.750899 0.000141 Mn\n0.750021 0.749275 0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 0.646793 O\n0.852766 0.269690 0.141668 O\n0.853180 0.268516 0.642163 O\n0.852830 0.769667 0.143215 O\n0.853761 0.770962 0.647303 O\n0.361004 0.487682 0.142671 O\n0.354649 0.481265 0.647173 O\n0.359211 0.980014 0.145537 O\n0.357956 0.980633 0.648311 O\n0.853391 0.480755 0.142921 O\n0.853848 0.479068 0.647317 O\n0.852010 0.979914 0.142000 O\n0.853143 0.981427 0.642103 O\n0.141161 0.012785 0.358716 O\n0.143690 0.017551 0.853572 O\n0.145323 0.520934 0.357878 O\n0.142765 0.521165 0.851979 O\n0.646712 0.020057 0.352768 O\n0.647113 0.020495 0.852435 O\n0.646534 0.520855 0.354216 O\n0.646016 0.520126 0.853327 O\n0.399050 0.016640 0.394612 O\n0.398436 0.019309 0.892910 O\n0.396678 0.520958 0.397068 O\n0.395160 0.520807 0.889553 O\n0.886006 0.014046 0.391669 O\n0.891701 0.017280 0.898075 O\n0.891285 0.520041 0.397344 O\n0.896212 0.520535 0.897283 O\n0.104774 0.482198 0.104445 O\n0.103720 0.480342 0.603202 O\n0.106210 0.980383 0.104799 O\n0.106826 0.979602 0.606956 O\n0.608592 0.484496 0.107920 O\n0.604488 0.480635 0.602138 O\n0.603339 0.979002 0.102180 O\n0.602495 0.979272 0.602437 O\n0.001795 0.376451 0.285338 O\n0.008318 0.378163 0.785962 O\n0.007723 0.873584 0.285469 O\n0.008451 0.871794 0.786099 O\n0.510272 0.375423 0.288915 O\n0.511569 0.375408 0.779889 O\n0.511878 0.874708 0.291316 O\n0.511245 0.874616 0.790567 O\n0.498379 0.123753 0.211112 O\n0.490994 0.124600 0.709905 O\n0.490062 0.626345 0.211812 O\n0.490342 0.625362 0.708879 O\n0.991538 0.124645 0.216088 O\n0.989560 0.124897 0.723907 O\n0.991580 0.625324 0.214108 O\n0.987690 0.625008 0.708969 O\n0.239931 0.124169 0.025783 O\n0.247460 0.124734 0.534605 O\n0.239793 0.625909 0.035133 O\n0.240158 0.625281 0.540409 O\n0.739845 0.124271 0.040298 O\n0.740123 0.124857 0.540386 O\n0.740653 0.625726 0.039411 O\n0.738187 0.625171 0.541446 O\n0.260109 0.378453 0.474533 O\n0.253692 0.375434 0.964057 O\n0.260142 0.871342 0.464093 O\n0.259402 0.874593 0.962299 O\n0.759399 0.376056 0.461664 O\n0.757968 0.375234 0.960637 O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.326079113646794,
"density_atomic": 0.08903384877524499,
"volume": 1797.069341615236,
"volume_molar": 6.763877831679673,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O96",
"formula_reduced": "SrCa7Ti3Mn5O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -1277.1640192,
"energy_per_atom": -7.98227512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.8520192,
"band_gap": 0.5068000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.035000Z",
"spacegroup": 1
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 O\n0.499833 0.783156 0.504850 O\n0.122873 0.022946 0.156283 O\n0.007122 0.505921 0.786770 O\n0.792915 0.147438 0.638353 O\n0.290515 0.777891 0.790005 O\n0.492453 0.847068 0.636687 O\n0.867530 0.408821 0.838399 O\n0.429345 0.958959 0.838592 O\n0.163850 0.678881 0.849632 O\n0.658626 0.846440 0.680229 O\n0.492138 0.846799 0.854513 O\n0.120537 0.598001 0.965046 O\n0.376647 0.843967 0.977230 O\n0.007386 0.360389 0.853868 O\n0.846670 0.022724 0.687981 O\n0.007020 0.145113 0.853804 O\n0.209050 0.496208 0.986050 O\n0.708837 0.847446 0.856321 O\n0.378649 0.034525 0.401819 O\n0.013194 0.013716 0.789607 O\n0.290768 0.014416 0.503496 O\n0.134126 0.321529 0.978000 O\n0.667884 0.845362 0.980679 O\n0.492511 0.146612 0.638529 O\n0.777461 0.778986 0.990943 O\n0.365243 0.022565 0.677993 O\n0.666361 0.323672 0.687583 O\n0.943523 0.843790 0.966982 O\n0.132982 0.032370 0.976803 O\n0.776393 0.499263 0.788404 O\n0.707263 0.361728 0.852373 O\n0.494242 0.146968 0.855026 O\n0.490053 0.212952 0.987458 O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Al",
"Tl",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Si-Tl",
"density": 2.358730911117441,
"density_atomic": 0.040204589926485686,
"volume": 4004.5178994336065,
"volume_molar": 14.97873942007994,
"formula_full": "Al24 Tl10 Cd7 Si24 O96",
"formula_reduced": "Al24Tl10Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1201.52263571,
"energy_per_atom": -7.462873513726708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1135.57063571,
"band_gap": 2.6653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.822000Z",
"spacegroup": 1
},
{
"id": "mp-707302",
"created_at": "2022-09-04T14:46:39.999127Z",
"structure_string": "Rb10 Al24 Cd7 Si24 O96\n1.0\n-17.822167 0.000000 0.000000\n-8.903820 -15.443424 0.000000\n-8.900810 -5.130481 14.581096\nRb Al Cd Si O\n10 24 7 24 96\ndirect\n0.740855 0.740701 0.272966 Rb\n0.589748 0.154733 0.588880 Rb\n0.156126 0.590716 0.587706 Rb\n0.591413 0.591396 0.157641 Rb\n0.250527 0.750504 0.250760 Rb\n0.750522 0.250303 0.251023 Rb\n0.160791 0.161682 0.587510 Rb\n0.590471 0.155229 0.163545 Rb\n0.155217 0.589455 0.163632 Rb\n0.249385 0.249552 0.250329 Rb\n0.607418 0.787973 0.963895 Al\n0.964903 0.608014 0.788560 Al\n0.788696 0.963321 0.607223 Al\n0.789036 0.138616 0.968962 Al\n0.139056 0.968809 0.789045 Al\n0.139120 0.602095 0.969526 Al\n0.214295 0.398197 0.860795 Al\n0.601883 0.137908 0.789035 Al\n0.970068 0.137272 0.602449 Al\n0.398902 0.027041 0.859341 Al\n0.139439 0.789582 0.601597 Al\n0.966543 0.789708 0.137191 Al\n0.026412 0.216146 0.860133 Al\n0.860023 0.215227 0.396169 Al\n0.605333 0.966163 0.138590 Al\n0.029413 0.857999 0.396839 Al\n0.396489 0.859706 0.214171 Al\n0.789236 0.604992 0.138793 Al\n0.858681 0.396919 0.030432 Al\n0.858254 0.029945 0.216103 Al\n0.215552 0.859541 0.029602 Al\n0.215858 0.028910 0.395427 Al\n0.029829 0.396291 0.214741 Al\n0.395870 0.214157 0.029738 Al\n0.998182 0.998961 0.007497 Cd\n0.994078 0.502012 0.002776 Cd\n0.502366 0.992746 0.002486 Cd\n0.999501 0.998833 0.494532 Cd\n0.167502 0.775458 0.777094 Cd\n0.779218 0.156762 0.780108 Cd\n0.215201 0.216080 0.854137 Cd\n0.789328 0.604158 0.963830 Si\n0.604900 0.964180 0.789205 Si\n0.964819 0.789135 0.604449 Si\n0.141920 0.788796 0.964861 Si\n0.966366 0.138583 0.789237 Si\n0.603603 0.140843 0.965999 Si\n0.140967 0.604691 0.788059 Si\n0.397004 0.210873 0.856467 Si\n0.142754 0.965751 0.603392 Si\n0.035365 0.399207 0.855266 Si\n0.788717 0.140162 0.603987 Si\n0.789721 0.964849 0.141256 Si\n0.210149 0.036462 0.856727 Si\n0.210911 0.854879 0.397631 Si\n0.964910 0.603827 0.141237 Si\n0.852996 0.036676 0.399845 Si\n0.603981 0.788856 0.141817 Si\n0.854337 0.398743 0.210919 Si\n0.399541 0.854122 0.036210 Si\n0.036997 0.853747 0.210370 Si\n0.855247 0.210328 0.036798 Si\n0.037398 0.210204 0.398059 Si\n0.399227 0.036964 0.210067 Si\n0.210221 0.397713 0.036888 Si\n0.686995 0.678541 0.983612 O\n0.410392 0.958417 0.969274 O\n0.971012 0.409079 0.958146 O\n0.777056 0.504911 0.001494 O\n0.632611 0.858573 0.851256 O\n0.852743 0.632115 0.858188 O\n0.505379 0.006481 0.774552 O\n0.958196 0.160532 0.969028 O\n0.160544 0.970965 0.957959 O\n0.679238 0.986338 0.687383 O\n0.987327 0.686754 0.678887 O\n0.217831 0.780709 0.995147 O\n0.858752 0.851018 0.633854 O\n0.155056 0.687703 0.975261 O\n0.682138 0.153653 0.975337 O\n0.000236 0.213350 0.779045 O\n0.003794 0.775417 0.505845 O\n0.957177 0.969027 0.409701 O\n0.506058 0.217757 0.996227 O\n0.854706 0.153042 0.849045 O\n0.157258 0.849075 0.852215 O\n0.979454 0.150076 0.687961 O\n0.160138 0.412670 0.969682 O\n0.157063 0.639408 0.849686 O\n0.640010 0.154620 0.854357 O\n0.410463 0.161111 0.957694 O\n0.154226 0.978412 0.680968 O\n0.318240 0.310309 0.844222 O\n0.036499 0.599080 0.840627 O\n0.594061 0.026797 0.843023 O\n0.850975 0.152418 0.641918 O\n0.157753 0.853903 0.640538 O\n0.216312 0.506060 0.777832 O\n0.495186 0.214493 0.775332 O\n0.968969 0.957519 0.163308 O\n0.776167 0.002977 0.214869 O\n0.218222 0.998196 0.505934 O\n0.156671 0.683092 0.687996 O\n0.688042 0.155397 0.682788 O\n0.146211 0.357888 0.849531 O\n0.356948 0.147010 0.849987 O\n0.017878 0.497860 0.775063 O\n0.841069 0.035788 0.597450 O\n0.027348 0.842544 0.595091 O\n0.028285 0.320222 0.841515 O\n0.309688 0.028243 0.843573 O\n0.851164 0.857025 0.157342 O\n0.779621 0.217852 0.506910 O\n0.218536 0.775554 0.496933 O\n0.145712 0.146656 0.849882 O\n0.687521 0.981590 0.150537 O\n0.981967 0.680248 0.149988 O\n0.969725 0.161621 0.412319 O\n0.161889 0.957520 0.411649 O\n0.004026 0.505793 0.214708 O\n0.633447 0.851428 0.158171 O\n0.857021 0.633472 0.158690 O\n0.311938 0.842369 0.321065 O\n0.841393 0.322093 0.312317 O\n0.774015 0.011948 0.499655 O\n0.211988 0.016256 0.776075 O\n0.025106 0.034012 0.842227 O\n0.505209 0.776914 0.216496 O\n0.775039 0.498131 0.216043 O\n0.845296 0.142951 0.368549 O\n0.144208 0.845942 0.367159 O\n0.411119 0.969918 0.162186 O\n0.957925 0.410496 0.162652 O\n0.679906 0.686612 0.156226 O\n0.838725 0.026710 0.322918 O\n0.597536 0.839625 0.036017 O\n0.365720 0.847381 0.142331 O\n0.846880 0.365683 0.144880 O\n0.841302 0.595358 0.026894 O\n0.026077 0.839374 0.311697 O\n0.846538 0.144318 0.142454 O\n0.143270 0.845730 0.143480 O\n0.498752 0.775571 0.010309 O\n0.037217 0.023470 0.598438 O\n0.011418 0.215520 0.498375 O\n0.012893 0.775125 0.212264 O\n0.322299 0.843508 0.022851 O\n0.845608 0.310832 0.022771 O\n0.143751 0.143682 0.368643 O\n0.776972 0.216889 0.008371 O\n0.026671 0.311274 0.321573 O\n0.322675 0.026240 0.311466 O\n0.842168 0.026187 0.035147 O\n0.036512 0.841623 0.022649 O\n0.499074 0.013134 0.214215 O\n0.145009 0.366329 0.142990 O\n0.367407 0.143657 0.144188 O\n0.217656 0.497020 0.009565 O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.8615773276831362,
"density_atomic": 0.04011729136528531,
"volume": 4013.2320633022127,
"volume_molar": 15.01133440232991,
"formula_full": "Rb10 Al24 Cd7 Si24 O96",
"formula_reduced": "Rb10Al24Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1203.91713932,
"energy_per_atom": -7.477746206956521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.96513932,
"band_gap": 2.2832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.335000Z",
"spacegroup": 1
},
{
"id": "mp-721330",
"created_at": "2022-09-04T14:45:33.056227Z",
"structure_string": "Rb14 Na3 Al17 Si31 O96\n1.0\n-17.606754 0.000000 0.000000\n-8.646399 15.440049 0.000000\n-8.776025 5.176137 -14.678826\nRb Na Al Si O\n14 3 17 31 96\ndirect\n0.256932 0.256532 0.249923 Rb\n0.249852 0.734561 0.261036 Rb\n0.738147 0.254217 0.263381 Rb\n0.263722 0.265267 0.743281 Rb\n0.739775 0.738414 0.274937 Rb\n0.752261 0.253699 0.742276 Rb\n0.256625 0.753279 0.742971 Rb\n0.977324 0.413267 0.685009 Rb\n0.416742 0.979295 0.685386 Rb\n0.699680 0.407320 0.961987 Rb\n0.409473 0.702900 0.962896 Rb\n0.751867 0.753168 0.743468 Rb\n0.912052 0.738987 0.894292 Rb\n0.933835 0.946788 0.902698 Rb\n0.014524 0.477956 0.001811 Na\n0.527711 0.007365 0.974082 Na\n0.977553 0.976764 0.568973 Na\n0.850865 0.399559 0.219584 Al\n0.217421 0.400815 0.855079 Al\n0.401314 0.215996 0.854512 Al\n0.153917 0.969280 0.597712 Al\n0.970854 0.152991 0.597114 Al\n0.153552 0.965439 0.776629 Al\n0.966021 0.153649 0.776050 Al\n0.150373 0.602509 0.964207 Al\n0.601167 0.151390 0.964925 Al\n0.147369 0.782948 0.964153 Al\n0.782578 0.147907 0.963782 Al\n0.780389 0.965058 0.599509 Al\n0.967930 0.778212 0.598115 Al\n0.603254 0.961388 0.782040 Al\n0.962279 0.600752 0.781193 Al\n0.599389 0.778242 0.969619 Al\n0.777550 0.600065 0.969374 Al\n0.391685 0.210221 0.034761 Si\n0.212136 0.392167 0.034915 Si\n0.396232 0.034293 0.212854 Si\n0.033745 0.399473 0.210069 Si\n0.036523 0.216695 0.386856 Si\n0.214870 0.038241 0.387216 Si\n0.867296 0.205568 0.036113 Si\n0.204701 0.867765 0.037407 Si\n0.388433 0.863458 0.040742 Si\n0.860709 0.389649 0.038602 Si\n0.030032 0.857345 0.214200 Si\n0.856640 0.032044 0.214131 Si\n0.036097 0.859241 0.386909 Si\n0.860581 0.033349 0.388616 Si\n0.602267 0.787012 0.144782 Si\n0.780994 0.606026 0.147010 Si\n0.396364 0.855245 0.218530 Si\n0.214529 0.858556 0.392274 Si\n0.856598 0.212855 0.395466 Si\n0.603734 0.966681 0.144383 Si\n0.964676 0.605515 0.143787 Si\n0.033648 0.208966 0.865245 Si\n0.209245 0.033247 0.865221 Si\n0.783682 0.964223 0.144531 Si\n0.963151 0.784823 0.143636 Si\n0.030922 0.392573 0.864867 Si\n0.392694 0.031912 0.865162 Si\n0.146920 0.785433 0.599030 Si\n0.787067 0.141887 0.601885 Si\n0.144464 0.608458 0.781033 Si\n0.608511 0.141683 0.782282 Si\n0.224564 0.489544 0.998660 O\n0.605415 0.033696 0.042530 O\n0.031460 0.609147 0.040656 O\n0.307200 0.306098 0.045996 O\n0.368915 0.136980 0.141837 O\n0.140305 0.373744 0.142165 O\n0.031138 0.813756 0.041960 O\n0.811724 0.032255 0.042824 O\n0.499822 0.999678 0.217625 O\n0.999571 0.502665 0.216643 O\n0.221601 0.792823 0.000051 O\n0.792433 0.221083 0.998951 O\n0.039008 0.318994 0.308282 O\n0.318243 0.040604 0.310433 O\n0.141970 0.142832 0.354485 O\n0.995076 0.785345 0.216903 O\n0.784637 0.996385 0.216987 O\n0.223493 0.009073 0.482469 O\n0.839672 0.306550 0.041102 O\n0.303207 0.840685 0.049307 O\n0.133735 0.852801 0.141873 O\n0.852600 0.135225 0.141186 O\n0.480275 0.785255 0.006352 O\n0.787402 0.483584 0.996836 O\n0.039900 0.038733 0.604002 O\n0.043109 0.826585 0.310108 O\n0.827796 0.042503 0.310500 O\n0.843905 0.371176 0.142255 O\n0.368801 0.849862 0.146288 O\n0.597194 0.820465 0.045570 O\n0.814214 0.606754 0.044549 O\n0.047462 0.047308 0.802839 O\n0.499052 0.782533 0.222557 O\n0.772738 0.508918 0.224538 O\n0.395221 0.960125 0.183392 O\n0.964218 0.403877 0.172566 O\n0.681873 0.688773 0.173412 O\n0.856829 0.137685 0.364955 O\n0.143161 0.855419 0.359629 O\n0.823974 0.312770 0.323086 O\n0.318377 0.826812 0.317620 O\n0.856187 0.633045 0.153475 O\n0.626868 0.859416 0.156028 O\n0.788318 0.999611 0.484422 O\n0.006384 0.785169 0.482771 O\n0.231395 0.990971 0.792627 O\n0.186172 0.965011 0.381775 O\n0.964007 0.183397 0.386690 O\n0.140403 0.139785 0.849259 O\n0.035707 0.309386 0.843940 O\n0.310135 0.033685 0.844916 O\n0.217651 0.783676 0.492264 O\n0.782597 0.212180 0.497054 O\n0.955147 0.682545 0.178681 O\n0.680680 0.956044 0.180109 O\n0.855153 0.856707 0.155083 O\n0.485419 0.986382 0.794530 O\n0.044069 0.818931 0.597438 O\n0.821564 0.039497 0.599966 O\n0.011192 0.223603 0.482061 O\n0.134193 0.379121 0.847035 O\n0.374469 0.135794 0.847975 O\n0.686180 0.167227 0.679592 O\n0.172412 0.684132 0.676690 O\n0.162110 0.856065 0.617978 O\n0.857869 0.158101 0.620206 O\n0.318862 0.318408 0.825154 O\n0.040951 0.603904 0.814866 O\n0.602430 0.039161 0.818319 O\n0.222160 0.510108 0.779460 O\n0.510351 0.219497 0.776461 O\n0.960660 0.961467 0.186160 O\n0.203119 0.954438 0.669647 O\n0.955763 0.202431 0.668857 O\n0.141312 0.641179 0.854641 O\n0.635456 0.143633 0.857096 O\n0.169851 0.392283 0.972211 O\n0.395398 0.167851 0.970739 O\n0.969605 0.966835 0.372560 O\n0.488018 0.222639 0.004541 O\n0.146324 0.857738 0.856792 O\n0.858302 0.145564 0.856933 O\n0.670712 0.192267 0.966426 O\n0.191017 0.671161 0.967609 O\n0.991206 0.231334 0.792341 O\n0.860524 0.857439 0.626453 O\n0.669697 0.965014 0.671310 O\n0.965667 0.668487 0.670861 O\n0.983089 0.485149 0.795113 O\n0.973806 0.170324 0.973176 O\n0.170943 0.973400 0.973442 O\n0.855443 0.635771 0.862086 O\n0.630951 0.852306 0.860978 O\n0.663457 0.664586 0.979713 O\n0.968213 0.386884 0.973254 O\n0.386898 0.968379 0.974137 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Rb-Si",
"density": 1.7189518694020718,
"density_atomic": 0.040346566579647705,
"volume": 3990.4262902314554,
"volume_molar": 14.926030318123253,
"formula_full": "Rb14 Na3 Al17 Si31 O96",
"formula_reduced": "Rb14Na3Al17Si31O96",
"formula_anonymous": "A3B14C17D31E96",
"energy": -1225.4423518,
"energy_per_atom": -7.611443178881988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1159.4903518,
"band_gap": 2.0598,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.289000Z",
"spacegroup": 1
},
{
"id": "mp-693682",
"created_at": "2022-09-04T14:43:17.448671Z",
"structure_string": "Na25 Zr11 Sc5 Si12 P12 O96\n1.0\n-9.119735 0.000000 0.000000\n-4.508828 -7.933961 0.000000\n-4.472942 -2.388113 30.758348\nNa Zr Sc Si P O\n25 11 5 12 12 96\ndirect\n0.302226 0.179827 0.076901 Na\n0.609355 0.162728 0.123207 Na\n0.580640 0.794167 0.187932 Na\n0.543615 0.719101 0.461175 Na\n0.826164 0.395117 0.370665 Na\n0.995880 0.499463 0.004725 Na\n0.963829 0.806305 0.047693 Na\n0.921458 0.705769 0.316015 Na\n0.943839 0.087757 0.170864 Na\n0.819154 0.039464 0.442278 Na\n0.792987 0.968401 0.711510 Na\n0.077865 0.644991 0.621879 Na\n0.271621 0.711160 0.248239 Na\n0.203663 0.054484 0.296293 Na\n0.181113 0.953540 0.565626 Na\n0.189646 0.336491 0.422256 Na\n0.070418 0.288266 0.692411 Na\n0.058081 0.170022 0.951872 Na\n0.329384 0.894217 0.875164 Na\n0.456451 0.271863 0.539804 Na\n0.432178 0.202547 0.815984 Na\n0.440563 0.587226 0.671990 Na\n0.329074 0.547427 0.941214 Na\n0.706137 0.521514 0.790287 Na\n0.680795 0.840141 0.922892 Na\n0.298127 0.774811 0.138232 Zr\n0.657574 0.172025 0.012876 Zr\n0.545261 0.036066 0.388449 Zr\n0.576531 0.091611 0.235052 Zr\n0.906917 0.419276 0.262234 Zr\n0.793982 0.284963 0.639566 Zr\n0.835006 0.334090 0.487101 Zr\n0.154629 0.666525 0.512825 Zr\n0.045793 0.534254 0.889733 Zr\n0.085128 0.583822 0.737177 Zr\n0.404575 0.916258 0.763175 Zr\n0.958827 0.458524 0.112028 Sc\n0.222422 0.702430 0.360508 Sc\n0.474182 0.950364 0.610035 Sc\n0.340868 0.827295 0.986908 Sc\n0.724358 0.198074 0.861024 Sc\n0.308619 0.517208 0.058883 Si\n0.232527 0.141555 0.186529 Si\n0.651506 0.432017 0.184490 Si\n0.559048 0.770440 0.309737 Si\n0.482531 0.398570 0.436811 Si\n0.903986 0.681140 0.432186 Si\n0.813578 0.020959 0.561228 Si\n0.732177 0.648320 0.687058 Si\n0.154371 0.930404 0.682438 Si\n0.063791 0.269819 0.811535 Si\n0.982828 0.891003 0.938721 Si\n0.398289 0.182612 0.934127 Si\n0.604404 0.814557 0.063370 P\n0.019366 0.105143 0.062261 P\n0.939331 0.726713 0.189603 P\n0.852933 0.065193 0.313859 P\n0.263037 0.359286 0.313287 P\n0.186669 0.974202 0.437483 P\n0.099391 0.317757 0.565853 P\n0.512172 0.606039 0.563617 P\n0.435540 0.223336 0.687605 P\n0.349208 0.568002 0.815831 P\n0.762776 0.854735 0.814043 P\n0.689909 0.474290 0.937319 P\n0.131924 0.021116 0.021334 O\n0.150090 0.262950 0.143854 O\n0.135917 0.499917 0.067580 O\n0.293802 0.632975 0.013184 O\n0.381246 0.267743 0.273570 O\n0.473965 0.325724 0.059748 O\n0.321317 0.615638 0.097689 O\n0.243131 0.955280 0.186007 O\n0.398824 0.531006 0.396167 O\n0.466423 0.602824 0.181599 O\n0.637006 0.259054 0.195796 O\n0.382595 0.763332 0.317606 O\n0.517409 0.801668 0.026829 O\n0.843101 0.115595 0.062972 O\n0.490309 0.833308 0.107536 O\n0.780298 0.399282 0.141229 O\n0.427799 0.107823 0.187845 O\n0.730503 0.466502 0.224273 O\n0.545907 0.887991 0.263800 O\n0.615174 0.982777 0.056089 O\n0.629512 0.521664 0.522236 O\n0.784992 0.665462 0.066494 O\n0.735759 0.587905 0.309010 O\n0.580567 0.868041 0.347288 O\n0.008996 0.279059 0.062347 O\n0.497190 0.213867 0.432828 O\n0.908395 0.647422 0.154109 O\n0.648080 0.778924 0.646283 O\n0.783125 0.907157 0.193975 O\n0.715210 0.847701 0.428918 O\n0.880486 0.513628 0.446755 O\n0.955935 0.619689 0.234020 O\n0.637878 0.016836 0.572942 O\n0.759478 0.050984 0.278422 O\n0.088207 0.367352 0.312454 O\n0.745724 0.081072 0.358457 O\n0.026457 0.646044 0.387375 O\n0.674186 0.371461 0.439701 O\n0.988550 0.716161 0.470455 O\n0.096424 0.752769 0.179762 O\n0.796657 0.135901 0.514142 O\n0.877402 0.224378 0.305422 O\n0.880381 0.771692 0.772608 O\n0.028508 0.906022 0.315080 O\n0.988839 0.837499 0.558152 O\n0.101934 0.990777 0.103615 O\n0.848504 0.115173 0.596625 O\n0.238968 0.539155 0.311005 O\n0.745699 0.463843 0.683234 O\n0.143651 0.902926 0.402517 O\n0.892835 0.017948 0.897467 O\n0.036345 0.155116 0.444732 O\n0.965529 0.097492 0.679534 O\n0.110784 0.226130 0.230865 O\n0.129984 0.763192 0.696840 O\n0.218274 0.858467 0.480834 O\n0.888955 0.263812 0.823359 O\n0.010731 0.300045 0.529319 O\n0.336957 0.616997 0.561414 O\n0.986389 0.343056 0.609137 O\n0.276639 0.894049 0.637676 O\n0.923999 0.621359 0.689725 O\n0.239124 0.965267 0.720635 O\n0.347590 0.993240 0.425013 O\n0.045915 0.386344 0.764684 O\n0.123964 0.476312 0.554974 O\n0.272354 0.158687 0.568709 O\n0.239577 0.087673 0.808374 O\n0.340146 0.250365 0.355211 O\n0.097542 0.363025 0.847765 O\n0.489613 0.783902 0.562776 O\n0.993713 0.705004 0.937448 O\n0.390384 0.152474 0.653168 O\n0.286821 0.405405 0.694804 O\n0.207399 0.352804 0.933878 O\n0.362628 0.473244 0.481849 O\n0.375290 0.014943 0.945716 O\n0.468146 0.108540 0.731089 O\n0.259641 0.550021 0.779620 O\n0.588232 0.865451 0.811638 O\n0.236644 0.592450 0.859413 O\n0.516275 0.160097 0.888581 O\n0.171847 0.869542 0.939522 O\n0.487102 0.214779 0.972341 O\n0.597719 0.240890 0.674843 O\n0.372719 0.726505 0.804928 O\n0.522521 0.408787 0.818577 O\n0.590609 0.489945 0.604205 O\n0.738670 0.033460 0.813623 O\n0.654741 0.400027 0.901334 O\n0.540106 0.652979 0.943707 O\n0.612893 0.723142 0.732077 O\n0.721204 0.353675 0.979904 O\n0.854171 0.489616 0.927445 O\n0.841447 0.738977 0.854801 O\n0.862388 0.971113 0.983633 O\n",
"nsites": 161,
"nelements": 6,
"elements": [
"Na",
"Zr",
"Sc",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Sc-Si-Zr",
"density": 3.020061823655148,
"density_atomic": 0.07234201304664298,
"volume": 2225.5393957062574,
"volume_molar": 8.324541309235045,
"formula_full": "Na25 Zr11 Sc5 Si12 P12 O96",
"formula_reduced": "Na25Zr11Sc5Si12(PO8)12",
"formula_anonymous": "A5B11C12D12E25F96",
"energy": -1262.41903355,
"energy_per_atom": -7.841112009627329,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.46703355,
"band_gap": 3.9101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.662000Z",
"spacegroup": 1
}
]
}