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=-nelements&page=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=48",
"results": [
{
"id": "mp-720804",
"created_at": "2022-09-04T14:40:43.085359Z",
"structure_string": "K6 Na6 Te2 P12 H12 O48\n1.0\n11.466415 -5.500504 0.000000\n11.466415 5.500504 0.000000\n8.827793 0.000000 9.154469\nK Na Te P H O\n6 6 2 12 12 48\ndirect\n0.250000 0.875890 0.624110 K\n0.624110 0.250000 0.875890 K\n0.875890 0.624110 0.250000 K\n0.124110 0.375890 0.750000 K\n0.750000 0.124110 0.375890 K\n0.375890 0.750000 0.124110 K\n0.053332 0.250000 0.446668 Na\n0.446668 0.053332 0.250000 Na\n0.250000 0.446668 0.053332 Na\n0.946668 0.750000 0.553332 Na\n0.553332 0.946668 0.750000 Na\n0.750000 0.553332 0.946668 Na\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.339515 0.187629 0.493209 P\n0.493209 0.339515 0.187629 P\n0.187629 0.493209 0.339515 P\n0.993209 0.687629 0.839515 P\n0.839515 0.993209 0.687629 P\n0.687629 0.839515 0.993209 P\n0.660485 0.812371 0.506791 P\n0.506791 0.660485 0.812371 P\n0.812371 0.506791 0.660485 P\n0.006791 0.312371 0.160485 P\n0.160485 0.006791 0.312371 P\n0.312371 0.160485 0.006791 P\n0.302761 0.709328 0.405142 H\n0.405142 0.302761 0.709328 H\n0.709328 0.405142 0.302761 H\n0.905142 0.209328 0.802761 H\n0.802761 0.905142 0.209328 H\n0.209328 0.802761 0.905142 H\n0.697239 0.290672 0.594858 H\n0.594858 0.697239 0.290672 H\n0.290672 0.594858 0.697239 H\n0.094858 0.790672 0.197239 H\n0.197239 0.094858 0.790672 H\n0.790672 0.197239 0.094858 H\n0.372008 0.394588 0.630288 O\n0.630288 0.372008 0.394588 O\n0.394588 0.630288 0.372008 O\n0.130288 0.894588 0.872008 O\n0.872008 0.130288 0.894588 O\n0.894588 0.872008 0.130288 O\n0.627992 0.605412 0.369712 O\n0.369712 0.627992 0.605412 O\n0.605412 0.369712 0.627992 O\n0.869712 0.105412 0.127992 O\n0.127992 0.869712 0.105412 O\n0.105412 0.127992 0.869712 O\n0.363304 0.108217 0.630844 O\n0.630844 0.363304 0.108217 O\n0.108217 0.630844 0.363304 O\n0.130844 0.608217 0.863304 O\n0.863304 0.130844 0.608217 O\n0.608217 0.863304 0.130844 O\n0.636696 0.891783 0.369156 O\n0.369156 0.636696 0.891783 O\n0.891783 0.369156 0.636696 O\n0.869156 0.391783 0.136696 O\n0.136696 0.869156 0.391783 O\n0.391783 0.136696 0.869156 O\n0.292304 0.127176 0.465403 O\n0.465403 0.292304 0.127176 O\n0.127176 0.465403 0.292304 O\n0.965403 0.627176 0.792304 O\n0.792304 0.965403 0.627176 O\n0.627176 0.792304 0.965403 O\n0.707696 0.872824 0.534597 O\n0.534597 0.707696 0.872824 O\n0.872824 0.534597 0.707696 O\n0.034597 0.372824 0.207696 O\n0.207696 0.034597 0.372824 O\n0.372824 0.207696 0.034597 O\n0.220624 0.354580 0.485106 O\n0.485106 0.220624 0.354580 O\n0.354580 0.485106 0.220624 O\n0.985106 0.854580 0.720624 O\n0.720624 0.985106 0.854580 O\n0.854580 0.720624 0.985106 O\n0.779376 0.645420 0.514894 O\n0.514894 0.779376 0.645420 O\n0.645420 0.514894 0.779376 O\n0.014894 0.145420 0.279376 O\n0.279376 0.014894 0.145420 O\n0.145420 0.279376 0.014894 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"K",
"Na",
"Te",
"P",
"H",
"O"
],
"chemical_system": "H-K-Na-O-P-Te",
"density": 2.558874129345884,
"density_atomic": 0.07447408161903431,
"volume": 1154.764155937169,
"volume_molar": 8.086223594949095,
"formula_full": "K6 Na6 Te2 P12 H12 O48",
"formula_reduced": "K3Na3TeP6(HO4)6",
"formula_anonymous": "AB3C3D6E6F24",
"energy": -556.69108024,
"energy_per_atom": -6.473152095813954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.71508024,
"band_gap": 4.0183,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.957000Z",
"spacegroup": 167
},
{
"id": "mp-1221041",
"created_at": "2022-09-04T14:44:17.662041Z",
"structure_string": "Na8 Zr3 Si16 Sn1 H16 O52\n1.0\n7.624821 0.000000 0.000000\n-0.008196 8.924647 0.000000\n-0.439316 -0.101894 16.972777\nNa Zr Si Sn H O\n8 3 16 1 16 52\ndirect\n0.394346 0.812061 0.604591 Na\n0.892733 0.811161 0.104300 Na\n0.604640 0.311951 0.895890 Na\n0.105146 0.311657 0.395489 Na\n0.107267 0.188839 0.895700 Na\n0.605654 0.187939 0.395409 Na\n0.894854 0.688343 0.604511 Na\n0.395360 0.688049 0.104110 Na\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.885172 0.342190 0.584533 Si\n0.386681 0.338918 0.082772 Si\n0.118358 0.844202 0.917346 Si\n0.613420 0.842576 0.415799 Si\n0.613319 0.661082 0.917228 Si\n0.114828 0.657810 0.415467 Si\n0.386580 0.157424 0.584201 Si\n0.881642 0.155798 0.082654 Si\n0.748105 0.059067 0.660850 Si\n0.247609 0.057210 0.157063 Si\n0.252196 0.560088 0.841017 Si\n0.751881 0.558741 0.340426 Si\n0.752391 0.942790 0.842937 Si\n0.251895 0.940933 0.339150 Si\n0.248119 0.441259 0.659574 Si\n0.747804 0.439912 0.158983 Si\n0.500000 0.000000 0.000000 Sn\n0.077851 0.899404 0.674859 H\n0.578523 0.898902 0.174254 H\n0.922476 0.399460 0.825570 H\n0.422242 0.399359 0.325446 H\n0.421477 0.101098 0.825746 H\n0.922149 0.100596 0.325141 H\n0.577758 0.600641 0.674554 H\n0.077524 0.600540 0.174430 H\n0.163092 0.802261 0.744350 H\n0.662820 0.802575 0.244461 H\n0.836599 0.302003 0.755795 H\n0.336716 0.301772 0.255545 H\n0.337180 0.197425 0.755539 H\n0.836908 0.197739 0.255650 H\n0.663284 0.698228 0.744455 H\n0.163401 0.697997 0.244205 H\n0.879799 0.957688 0.609695 O\n0.381448 0.955177 0.106926 O\n0.120041 0.458141 0.891000 O\n0.620539 0.457273 0.391122 O\n0.618552 0.044823 0.893074 O\n0.120201 0.042312 0.390305 O\n0.379461 0.542727 0.608878 O\n0.879959 0.541859 0.109000 O\n0.741318 0.465987 0.558052 O\n0.242506 0.462571 0.056283 O\n0.260730 0.971631 0.942429 O\n0.757852 0.966658 0.442419 O\n0.757494 0.537429 0.943717 O\n0.258682 0.534013 0.441948 O\n0.242148 0.033342 0.557581 O\n0.739270 0.028369 0.057571 O\n0.812345 0.236843 0.658431 O\n0.313318 0.234278 0.156563 O\n0.189013 0.738015 0.842695 O\n0.687257 0.736144 0.342089 O\n0.686682 0.765722 0.843437 O\n0.187655 0.763157 0.341569 O\n0.312743 0.263856 0.657911 O\n0.810987 0.261985 0.157305 O\n0.156510 0.814966 0.686643 O\n0.656642 0.814469 0.186745 O\n0.843148 0.315224 0.813587 O\n0.343292 0.314856 0.313259 O\n0.343358 0.185531 0.813255 O\n0.843490 0.185034 0.313357 O\n0.656708 0.685144 0.686741 O\n0.156852 0.684776 0.186413 O\n0.045523 0.446008 0.624673 O\n0.545753 0.443681 0.123449 O\n0.955900 0.946673 0.877570 O\n0.454028 0.945798 0.374942 O\n0.454247 0.556319 0.876551 O\n0.954477 0.553992 0.375327 O\n0.545972 0.054202 0.625058 O\n0.044100 0.053327 0.122430 O\n0.947594 0.232826 0.513635 O\n0.448761 0.230835 0.011014 O\n0.056359 0.733602 0.987248 O\n0.551935 0.733507 0.486412 O\n0.551239 0.769165 0.988986 O\n0.052406 0.767174 0.486365 O\n0.448065 0.266493 0.513588 O\n0.943641 0.266398 0.012752 O\n0.250484 0.500619 0.750296 O\n0.749516 0.499381 0.249704 O\n0.748794 0.002565 0.752130 O\n0.251206 0.997435 0.247870 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Na",
"Zr",
"Si",
"Sn",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Sn-Zr",
"density": 2.693955277526321,
"density_atomic": 0.08311848674844045,
"volume": 1154.9777162154753,
"volume_molar": 7.245248314284299,
"formula_full": "Na8 Zr3 Si16 Sn1 H16 O52",
"formula_reduced": "Na8Zr3Si16Sn(H4O13)4",
"formula_anonymous": "AB3C8D16E16F52",
"energy": -694.15438484,
"energy_per_atom": -7.230774842083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.43038484,
"band_gap": 4.433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0393877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.285000Z",
"spacegroup": 2
},
{
"id": "mp-1182914",
"created_at": "2022-09-04T14:44:17.696423Z",
"structure_string": "Al2 H28 C8 N2 O2 F8\n1.0\n7.941274 0.000000 0.000000\n2.798446 8.574169 0.000000\n1.985161 3.056513 8.742881\nAl H C N O F\n2 28 8 2 2 8\ndirect\n0.369174 0.580604 0.602287 Al\n0.630826 0.419396 0.397713 Al\n0.510575 0.999777 0.215894 H\n0.709487 0.569598 0.989473 H\n0.340759 0.166759 0.431015 H\n0.439671 0.824284 0.774324 H\n0.098317 0.191145 0.400471 H\n0.727144 0.697579 0.242454 H\n0.793717 0.980460 0.820344 H\n0.960481 0.788091 0.842587 H\n0.887637 0.550515 0.836826 H\n0.290513 0.430402 0.010527 H\n0.659241 0.833241 0.568985 H\n0.665130 0.562813 0.812193 H\n0.520971 0.175407 0.044100 H\n0.112363 0.449485 0.163174 H\n0.489425 0.000223 0.784106 H\n0.206283 0.019540 0.179656 H\n0.039519 0.211909 0.157413 H\n0.560329 0.175716 0.225676 H\n0.272856 0.302421 0.757546 H\n0.677358 0.138203 0.456285 H\n0.901683 0.808855 0.599529 H\n0.479029 0.824593 0.955900 H\n0.216108 0.191527 0.006413 H\n0.823674 0.224581 0.730694 H\n0.322642 0.861797 0.543715 H\n0.334870 0.437187 0.187807 H\n0.783892 0.808473 0.993587 H\n0.176326 0.775419 0.269306 H\n0.254257 0.397669 0.134729 C\n0.180098 0.154457 0.130404 C\n0.241566 0.165266 0.367372 C\n0.745743 0.602331 0.865271 C\n0.514055 0.865534 0.831693 C\n0.819902 0.845543 0.869596 C\n0.485945 0.134466 0.168307 C\n0.758434 0.834734 0.632628 C\n0.709244 0.789051 0.798530 N\n0.290756 0.210949 0.201470 N\n0.574027 0.231989 0.440126 O\n0.425973 0.768011 0.559874 O\n0.800559 0.769639 0.234581 F\n0.199441 0.230361 0.765419 F\n0.140682 0.647977 0.649890 F\n0.393287 0.404008 0.768939 F\n0.859318 0.352023 0.350110 F\n0.606713 0.595992 0.231061 F\n0.630309 0.487187 0.551464 F\n0.369691 0.512813 0.448536 F\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O",
"density": 1.0886241110617991,
"density_atomic": 0.0839910899060013,
"volume": 595.3012403572515,
"volume_molar": 7.169975728067922,
"formula_full": "Al2 H28 C8 N2 O2 F8",
"formula_reduced": "AlH14C4NOF4",
"formula_anonymous": "ABCD4E4F14",
"energy": -258.18373623,
"energy_per_atom": -5.163674724600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.39173623,
"band_gap": 0.0434999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9949097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.056000Z",
"spacegroup": 2
},
{
"id": "mp-1234682",
"created_at": "2022-09-04T14:44:19.294132Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.133345 -0.585394 0.548832\n-0.611703 6.103356 -0.514502\n0.730293 -0.642225 9.021457\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.381857 0.655056 0.152907 Ca\n0.457838 0.450000 0.736898 La\n0.040527 0.028809 0.347181 La\n0.990040 0.522142 0.522366 Co\n0.433063 0.013461 0.937471 Co\n0.940846 0.549893 0.951560 Sb\n0.500858 0.954929 0.522804 Sb\n0.634411 0.301570 0.265588 Pb\n0.900229 0.992972 0.761932 Pb\n0.650685 0.938207 0.299076 O\n0.059789 0.554666 0.731547 O\n0.359218 0.028474 0.735956 O\n0.992164 0.388394 0.310671 O\n0.237865 0.759653 0.442920 O\n0.606816 0.760447 0.908259 O\n0.768253 0.195471 0.574584 O\n0.200965 0.410527 0.965264 O\n0.370283 0.220129 0.480702 O\n0.699952 0.277174 0.923473 O\n0.673647 0.725852 0.559514 O\n0.255454 0.959674 0.127660 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Ca",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.460760365097141,
"density_atomic": 0.06355137505994504,
"volume": 330.4413158675431,
"volume_molar": 9.476019605114125,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -147.1161394,
"energy_per_atom": -7.005530447619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.5961394,
"band_gap": 1.7428999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9988105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.245000Z",
"spacegroup": 1
},
{
"id": "mp-559034",
"created_at": "2022-09-04T14:44:19.555389Z",
"structure_string": "H36 Pb2 C12 S8 N4 O18\n1.0\n9.300285 0.000000 0.000000\n-4.511142 -9.250142 0.000000\n-3.129679 1.087128 -10.487969\nH Pb C S N O\n36 2 12 8 4 18\ndirect\n0.426279 0.542299 0.794842 H\n0.069664 0.800063 0.146651 H\n0.971025 0.986074 0.726518 H\n0.193096 0.232352 0.021649 H\n0.609480 0.000102 0.149874 H\n0.884062 0.445754 0.829665 H\n0.329627 0.215415 0.356852 H\n0.766405 0.723280 0.127981 H\n0.636168 0.377350 0.097577 H\n0.363832 0.622650 0.902423 H\n0.381810 0.907128 0.103395 H\n0.470449 0.680687 0.526623 H\n0.618190 0.092872 0.896605 H\n0.529551 0.319313 0.473377 H\n0.911643 0.030818 0.909020 H\n0.773518 0.518289 0.708340 H\n0.233595 0.276720 0.872019 H\n0.115938 0.554246 0.170335 H\n0.214667 0.107232 0.929522 H\n0.670373 0.784585 0.643148 H\n0.536208 0.269160 0.209458 H\n0.930336 0.199937 0.853349 H\n0.806904 0.767648 0.978351 H\n0.785333 0.892768 0.070478 H\n0.500308 0.195236 0.853113 H\n0.800514 0.558333 0.874101 H\n0.199486 0.441667 0.125899 H\n0.616430 0.604357 0.579151 H\n0.226482 0.481711 0.291660 H\n0.028975 0.013926 0.273482 H\n0.573721 0.457701 0.205158 H\n0.383570 0.395643 0.420849 H\n0.463792 0.730840 0.790542 H\n0.390520 0.999898 0.850126 H\n0.499692 0.804764 0.146887 H\n0.088357 0.969182 0.090980 H\n0.865335 0.196674 0.528925 Pb\n0.134665 0.803326 0.471075 Pb\n0.602954 0.704173 0.559330 C\n0.501254 0.091463 0.836056 C\n0.397046 0.295827 0.440670 C\n0.498746 0.908537 0.163944 C\n0.618533 0.378337 0.191821 C\n0.020858 0.880266 0.142338 C\n0.979142 0.119734 0.857662 C\n0.166824 0.188507 0.923794 C\n0.143653 0.461909 0.194024 C\n0.381467 0.621663 0.808179 C\n0.856347 0.538091 0.805976 C\n0.833176 0.811493 0.076206 C\n0.493783 0.070407 0.674553 S\n0.182375 0.565437 0.691324 S\n0.952181 0.303028 0.179959 S\n0.305762 0.222270 0.563654 S\n0.047819 0.696972 0.820041 S\n0.817625 0.434563 0.308676 S\n0.506217 0.929593 0.325447 S\n0.694238 0.777730 0.436346 S\n0.322155 0.072049 0.587759 N\n0.677845 0.927951 0.412241 N\n0.112927 0.681337 0.701428 N\n0.887073 0.318663 0.298572 N\n0.925303 0.581547 0.284049 O\n0.074697 0.418453 0.715951 O\n0.063761 0.936512 0.273307 O\n0.990475 0.179517 0.200610 O\n0.604824 0.672188 0.324139 O\n0.835307 0.297325 0.057028 O\n0.791096 0.423487 0.434610 O\n0.531054 0.077194 0.353024 O\n0.646218 0.189126 0.657783 O\n0.468946 0.922806 0.646976 O\n0.009525 0.820483 0.799390 O\n0.125519 0.176661 0.509453 O\n0.395176 0.327812 0.675861 O\n0.353782 0.810874 0.342217 O\n0.936239 0.063488 0.726693 O\n0.164693 0.702675 0.942972 O\n0.874481 0.823339 0.490547 O\n0.208904 0.576513 0.565390 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-S",
"density": 2.1999267394302717,
"density_atomic": 0.08866535044065585,
"volume": 902.2690329695859,
"volume_molar": 6.791988899914909,
"formula_full": "H36 Pb2 C12 S8 N4 O18",
"formula_reduced": "H18PbC6S4N2O9",
"formula_anonymous": "AB2C4D6E9F18",
"energy": -449.12989865,
"energy_per_atom": -5.614123733125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.31989865,
"band_gap": 4.8813,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.477000Z",
"spacegroup": 2
},
{
"id": "mp-728519",
"created_at": "2022-09-04T14:44:20.705490Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 O40\n1.0\n10.494164 0.000000 0.000000\n-0.684199 12.305409 0.000000\n-1.130160 -0.178066 7.066242\nK Na Ca Ti Si O\n4 2 4 2 14 40\ndirect\n0.994223 0.927690 0.649054 K\n0.757620 0.379394 0.538853 K\n0.197927 0.364890 0.326535 K\n0.444860 0.840953 0.423426 K\n0.990316 0.502881 0.998018 Na\n0.213094 0.726648 0.965533 Na\n0.692903 0.025757 0.102099 Ca\n0.681854 0.522101 0.104735 Ca\n0.509274 0.203865 0.860432 Ca\n0.521185 0.706050 0.856037 Ca\n0.001214 0.016391 0.994447 Ti\n0.204704 0.213564 0.970269 Ti\n0.912659 0.543004 0.292083 Si\n0.921676 0.115697 0.298164 Si\n0.410137 0.985118 0.112546 Si\n0.402437 0.538707 0.109604 Si\n0.793643 0.241168 0.851011 Si\n0.799638 0.689746 0.854700 Si\n0.283643 0.113933 0.666863 Si\n0.287921 0.683008 0.670362 Si\n0.516740 0.311023 0.297514 Si\n0.094213 0.835311 0.262790 Si\n0.109789 0.397124 0.702591 Si\n0.450993 0.382388 0.584345 Si\n0.685688 0.916366 0.665572 Si\n0.750624 0.843820 0.377765 Si\n0.222161 0.830776 0.311614 O\n0.446612 0.109259 0.256547 O\n0.438818 0.479745 0.253520 O\n0.525520 0.353576 0.457238 O\n0.294562 0.061054 0.061808 O\n0.339964 0.702659 0.813322 O\n0.980521 0.385297 0.658397 O\n0.076847 0.825905 0.107224 O\n0.040567 0.030652 0.338690 O\n0.034042 0.651258 0.311270 O\n0.164184 0.583267 0.651896 O\n0.167431 0.206284 0.626175 O\n0.271903 0.885480 0.616787 O\n0.365333 0.555407 0.563857 O\n0.376872 0.184629 0.575260 O\n0.387289 0.769519 0.141724 O\n0.829828 0.037036 0.388752 O\n0.888446 0.055642 0.146768 O\n0.931394 0.344466 0.351828 O\n0.909907 0.167088 0.901009 O\n0.917811 0.787116 0.903037 O\n0.760671 0.744229 0.709855 O\n0.696222 0.233296 0.947260 O\n0.703228 0.737124 0.953023 O\n0.674354 0.808408 0.248043 O\n0.634194 0.302885 0.239300 O\n0.568160 0.927238 0.723472 O\n0.527375 0.421291 0.714115 O\n0.498984 0.488973 0.011739 O\n0.759009 0.115560 0.705897 O\n0.814086 0.458821 0.824827 O\n0.676754 0.874975 0.505749 O\n0.283695 0.444142 0.060738 O\n0.506203 0.989474 0.013633 O\n0.863171 0.514544 0.147843 O\n0.114861 0.995088 0.883750 O\n0.089749 0.234007 0.079154 O\n0.833229 0.667454 0.396766 O\n0.316809 0.177475 0.818541 O\n0.127257 0.406306 0.858224 O\n",
"nsites": 66,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-K-Na-O-Si-Ti",
"density": 2.714355082290089,
"density_atomic": 0.07232884477985477,
"volume": 912.4990202855072,
"volume_molar": 8.326056884123362,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 O40",
"formula_reduced": "K2NaCa2TiSi7O20",
"formula_anonymous": "ABC2D2E7F20",
"energy": -280.68224795,
"energy_per_atom": -4.252761332575758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.20224795,
"band_gap": 0.0264999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0005108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.766000Z",
"spacegroup": 1
},
{
"id": "mp-1199708",
"created_at": "2022-09-04T14:44:21.256868Z",
"structure_string": "Tb2 Ag2 H20 C40 N12 O16\n1.0\n8.451674 7.406507 0.000000\n-8.451674 7.406507 0.000000\n0.000000 3.967318 8.239331\nTb Ag H C N O\n2 2 20 40 12 16\ndirect\n0.905628 0.094372 0.750000 Tb\n0.094372 0.905628 0.250000 Tb\n0.638044 0.361956 0.750000 Ag\n0.361956 0.638044 0.250000 Ag\n0.819398 0.340614 0.121104 H\n0.659386 0.180602 0.378896 H\n0.180602 0.659386 0.878896 H\n0.340614 0.819398 0.621104 H\n0.939272 0.572578 0.614054 H\n0.427422 0.060728 0.885946 H\n0.060728 0.427422 0.385946 H\n0.572578 0.939272 0.114054 H\n0.852692 0.749165 0.980291 H\n0.250835 0.147308 0.519709 H\n0.147308 0.250835 0.019709 H\n0.749165 0.852692 0.480291 H\n0.834199 0.374643 0.372673 H\n0.625357 0.165801 0.127327 H\n0.165801 0.625357 0.627327 H\n0.374643 0.834199 0.872673 H\n0.668545 0.679348 0.207103 H\n0.320652 0.331455 0.292897 H\n0.331455 0.320652 0.792897 H\n0.679348 0.668545 0.707103 H\n0.827117 0.542827 0.068591 C\n0.457173 0.172883 0.431409 C\n0.172883 0.457173 0.931409 C\n0.542827 0.827117 0.568591 C\n0.841337 0.434149 0.027805 C\n0.565851 0.158663 0.472195 C\n0.158663 0.565851 0.972195 C\n0.434149 0.841337 0.527805 C\n0.882767 0.444909 0.863713 C\n0.555091 0.117233 0.636287 C\n0.117233 0.555091 0.136287 C\n0.444909 0.882767 0.363713 C\n0.909348 0.564519 0.742074 C\n0.435481 0.090652 0.757926 C\n0.090652 0.435481 0.257926 C\n0.564519 0.909348 0.242074 C\n0.899178 0.674185 0.785570 C\n0.325815 0.100822 0.714430 C\n0.100822 0.325815 0.214430 C\n0.674185 0.899178 0.285570 C\n0.858872 0.662778 0.949431 C\n0.337222 0.141128 0.550569 C\n0.141128 0.337222 0.050569 C\n0.662778 0.858872 0.449431 C\n0.778161 0.446279 0.371119 C\n0.553721 0.221839 0.128881 C\n0.221839 0.553721 0.628881 C\n0.446279 0.778161 0.871119 C\n0.693745 0.604751 0.289506 C\n0.395249 0.306255 0.210494 C\n0.306255 0.395249 0.710494 C\n0.604751 0.693745 0.789506 C\n0.893693 0.324784 0.823178 C\n0.675216 0.106307 0.676822 C\n0.106307 0.675216 0.176822 C\n0.324784 0.893693 0.323178 C\n0.924739 0.805695 0.659726 C\n0.194305 0.075261 0.840274 C\n0.075261 0.194305 0.340274 C\n0.805695 0.924739 0.159726 C\n0.772588 0.531762 0.234863 N\n0.468238 0.227412 0.265137 N\n0.227412 0.468238 0.765137 N\n0.531762 0.772588 0.734863 N\n0.706858 0.467664 0.499413 N\n0.532336 0.293142 0.000587 N\n0.293142 0.532336 0.500587 N\n0.467664 0.706858 0.999413 N\n0.653187 0.568471 0.448446 N\n0.431529 0.346813 0.051554 N\n0.346813 0.431529 0.551554 N\n0.568471 0.653187 0.948446 N\n0.882876 0.221953 0.936106 O\n0.778047 0.117124 0.563894 O\n0.117124 0.778047 0.063894 O\n0.221953 0.882876 0.436106 O\n0.911658 0.327703 0.677475 O\n0.672297 0.088342 0.822525 O\n0.088342 0.672297 0.322525 O\n0.327703 0.911658 0.177475 O\n0.952495 0.811767 0.513325 O\n0.188233 0.047505 0.986675 O\n0.047505 0.188233 0.486675 O\n0.811767 0.952495 0.013325 O\n0.911112 0.898725 0.710768 O\n0.101275 0.088888 0.789232 O\n0.088888 0.101275 0.289232 O\n0.898725 0.911112 0.210768 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Tb",
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-Tb",
"density": 2.347477204297939,
"density_atomic": 0.08918867393966286,
"volume": 1031.5211106540169,
"volume_molar": 6.752136223119593,
"formula_full": "Tb2 Ag2 H20 C40 N12 O16",
"formula_reduced": "TbAgH10C20(N3O4)2",
"formula_anonymous": "ABC6D8E10F20",
"energy": -683.56938797,
"energy_per_atom": -7.430102043152174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.24538797,
"band_gap": 2.9502,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.459000Z",
"spacegroup": 15
},
{
"id": "mp-1218645",
"created_at": "2022-09-04T14:39:48.121083Z",
"structure_string": "Sr4 Ce1 Y3 Fe2 Cu4 O18\n1.0\n3.794583 0.000000 0.000000\n0.000000 3.931316 0.000000\n0.000000 0.000000 28.363058\nSr Ce Y Fe Cu O\n4 1 3 2 4 18\ndirect\n0.000000 0.000000 0.578989 Sr\n0.500000 0.500000 0.071362 Sr\n0.500000 0.500000 0.927613 Sr\n0.000000 0.000000 0.432522 Sr\n0.500000 0.500000 0.204260 Ce\n0.500000 0.500000 0.789802 Y\n0.000000 0.000000 0.293713 Y\n0.000000 0.000000 0.707745 Y\n0.000000 0.000000 0.863958 Fe\n0.500000 0.500000 0.364486 Fe\n0.000000 0.000000 0.999577 Cu\n0.500000 0.500000 0.500511 Cu\n0.500000 0.500000 0.640207 Cu\n0.000000 0.000000 0.140595 Cu\n0.500000 0.500000 0.565222 O\n0.000000 0.000000 0.065325 O\n0.000000 0.000000 0.931866 O\n0.500000 0.500000 0.431058 O\n0.000000 0.500000 0.647650 O\n0.500000 0.000000 0.150986 O\n0.500000 0.000000 0.647338 O\n0.000000 0.500000 0.150577 O\n0.500000 0.000000 0.852178 O\n0.000000 0.500000 0.348101 O\n0.000000 0.500000 0.852495 O\n0.500000 0.000000 0.349526 O\n0.000000 0.500000 0.748307 O\n0.500000 0.000000 0.248509 O\n0.500000 0.000000 0.751217 O\n0.000000 0.500000 0.249963 O\n0.000000 0.500000 0.998471 O\n0.500000 0.000000 0.495872 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Y",
"Fe",
"Cu",
"O"
],
"chemical_system": "Ce-Cu-Fe-O-Sr-Y",
"density": 5.538286856733818,
"density_atomic": 0.07563014179656204,
"volume": 423.1117282058916,
"volume_molar": 7.962619951446069,
"formula_full": "Sr4 Ce1 Y3 Fe2 Cu4 O18",
"formula_reduced": "Sr4CeY3Fe2(Cu2O9)2",
"formula_anonymous": "AB2C3D4E4F18",
"energy": -237.3212215,
"energy_per_atom": -7.416288171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.4432215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8558827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.598000Z",
"spacegroup": 25
},
{
"id": "mp-1220230",
"created_at": "2022-09-04T14:44:23.064217Z",
"structure_string": "Rb4 Mn2 P4 H6 O16 F4\n1.0\n8.105605 0.000000 0.000000\n0.000000 7.524652 0.000000\n0.000000 3.639817 7.840467\nRb Mn P H O F\n4 2 4 6 16 4\ndirect\n0.666246 0.863077 0.439846 Rb\n0.166246 0.136923 0.560154 Rb\n0.338321 0.130956 0.054560 Rb\n0.838321 0.869044 0.945440 Rb\n0.497668 0.499402 0.252943 Mn\n0.997668 0.500598 0.747057 Mn\n0.861306 0.325265 0.133018 P\n0.361306 0.674735 0.866982 P\n0.132695 0.688177 0.360396 P\n0.632695 0.311823 0.639604 P\n0.715100 0.286520 0.937944 H\n0.215100 0.713480 0.062056 H\n0.288101 0.710909 0.556270 H\n0.788101 0.289091 0.443730 H\n0.997814 0.025938 0.248695 H\n0.497814 0.974062 0.751305 H\n0.735499 0.208973 0.067656 O\n0.235499 0.791027 0.932344 O\n0.264861 0.794987 0.431439 O\n0.764861 0.205013 0.568561 O\n0.547744 0.474958 0.483106 O\n0.047744 0.525042 0.516894 O\n0.450665 0.519399 0.022865 O\n0.950665 0.480601 0.977135 O\n0.982293 0.166652 0.256653 O\n0.482293 0.833348 0.743347 O\n0.015616 0.849197 0.244571 O\n0.515616 0.150803 0.755429 O\n0.774820 0.421623 0.235104 O\n0.274820 0.578377 0.764896 O\n0.222708 0.592897 0.257151 O\n0.722708 0.407103 0.742849 O\n0.553204 0.767188 0.165632 F\n0.053204 0.232812 0.834368 F\n0.444338 0.231791 0.337093 F\n0.944338 0.768209 0.662907 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Rb",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-P-Rb",
"density": 3.1726822064968236,
"density_atomic": 0.07528157802425912,
"volume": 478.2046410929268,
"volume_molar": 7.999487946519126,
"formula_full": "Rb4 Mn2 P4 H6 O16 F4",
"formula_reduced": "Rb2MnP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -236.23601177,
"energy_per_atom": -6.562111438055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.06001177,
"band_gap": 1.9783,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.430000Z",
"spacegroup": 4
},
{
"id": "mp-760055",
"created_at": "2022-09-04T14:44:23.712546Z",
"structure_string": "Li3 Mn3 V3 P6 H6 O30\n1.0\n-2.702379 5.089008 4.712959\n4.281315 9.277421 -4.874070\n-4.525192 2.076885 -4.623021\nLi Mn V P H O\n3 3 3 6 6 30\ndirect\n0.696231 0.158206 0.746469 Li\n0.640627 0.507003 0.919985 Li\n0.304031 0.840354 0.253229 Li\n0.668242 0.333175 0.333510 Mn\n0.329827 0.664435 0.670105 Mn\n0.001507 0.999488 0.999681 Mn\n0.666388 0.834902 0.830655 V\n0.335930 0.166195 0.171145 V\n0.000340 0.501298 0.497164 V\n0.928831 0.301725 0.949241 P\n0.742345 0.030320 0.382733 P\n0.406007 0.362650 0.717811 P\n0.594669 0.637066 0.282465 P\n0.259854 0.967924 0.616491 P\n0.073938 0.699021 0.049724 P\n0.330817 0.016828 0.957243 H\n0.999148 0.335308 0.316203 H\n0.662044 0.681865 0.626396 H\n0.334738 0.332346 0.349251 H\n0.000041 0.663009 0.688701 H\n0.670001 0.983860 0.042607 H\n0.920220 0.193842 0.860559 O\n0.409452 0.234769 0.889758 O\n0.922346 0.429221 0.776662 O\n0.903488 0.720979 0.903650 O\n0.737307 0.135957 0.478701 O\n0.915464 0.015323 0.260211 O\n0.418253 0.469485 0.807360 O\n0.582354 0.338296 0.599199 O\n0.911313 0.368946 0.405242 O\n0.574372 0.050937 0.233792 O\n0.260762 0.093165 0.440936 O\n0.745339 0.972683 0.924119 O\n0.247214 0.681769 0.927342 O\n0.585807 0.693114 0.744228 O\n0.238584 0.387228 0.568974 O\n0.759362 0.615473 0.434389 O\n0.422458 0.297644 0.260995 O\n0.752374 0.325138 0.068514 O\n0.256842 0.027107 0.076389 O\n0.737566 0.904120 0.558688 O\n0.428010 0.949070 0.765924 O\n0.086977 0.629901 0.598471 O\n0.417936 0.657855 0.401031 O\n0.597841 0.531138 0.187913 O\n0.086638 0.981975 0.740253 O\n0.268794 0.860945 0.522708 O\n0.096570 0.278271 0.097112 O\n0.069867 0.574055 0.224984 O\n0.589164 0.765788 0.109615 O\n0.079708 0.806357 0.140841 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0994828168100264,
"density_atomic": 0.09422050100203815,
"volume": 541.2834728919217,
"volume_molar": 6.391539734934896,
"formula_full": "Li3 Mn3 V3 P6 H6 O30",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -380.59985255,
"energy_per_atom": -7.462742206862745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.88585255,
"band_gap": 0.8283,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.789000Z",
"spacegroup": 1
},
{
"id": "mp-759846",
"created_at": "2022-09-04T14:44:24.803474Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.085004 0.000000 0.000000\n0.000000 10.472672 0.000000\n0.000000 0.000000 14.293199\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.748785 0.248970 0.000685 Li\n0.751013 0.251156 0.333050 Li\n0.749404 0.249516 0.666488 Li\n0.251215 0.248970 0.000685 Li\n0.248987 0.251156 0.333050 Li\n0.250596 0.249516 0.666488 Li\n0.750596 0.750484 0.166488 Li\n0.751215 0.751030 0.500685 Li\n0.748987 0.748844 0.833050 Li\n0.249404 0.750484 0.166488 Li\n0.248785 0.751030 0.500685 Li\n0.251013 0.748844 0.833050 Li\n0.500000 0.468368 0.493840 Mn\n0.000000 0.531632 0.993840 Mn\n0.500000 0.969316 0.340291 Mn\n0.000000 0.030684 0.840291 Mn\n0.500000 0.469906 0.825180 Fe\n0.000000 0.530094 0.325180 Fe\n0.500000 0.968079 0.674182 Fe\n0.000000 0.031921 0.174182 Fe\n0.500000 0.470566 0.158888 Co\n0.000000 0.529434 0.658888 Co\n0.500000 0.971560 0.006984 Co\n0.000000 0.028440 0.506984 Co\n0.000000 0.343490 0.140814 P\n0.000000 0.343782 0.471903 P\n0.000000 0.345607 0.805217 P\n0.500000 0.654393 0.305217 P\n0.500000 0.656510 0.640814 P\n0.500000 0.656218 0.971903 P\n0.000000 0.846109 0.028169 P\n0.000000 0.844297 0.361680 P\n0.000000 0.842803 0.692528 P\n0.500000 0.157197 0.192528 P\n0.500000 0.153891 0.528169 P\n0.500000 0.155703 0.861680 P\n0.500000 0.294633 0.233553 O\n0.500000 0.291161 0.570589 O\n0.500000 0.294522 0.901046 O\n0.000000 0.346431 0.247946 O\n0.000000 0.350990 0.579602 O\n0.000000 0.346430 0.912537 O\n0.795398 0.413826 0.096827 O\n0.797999 0.413625 0.426246 O\n0.797779 0.417687 0.761222 O\n0.204602 0.413826 0.096827 O\n0.202001 0.413625 0.426246 O\n0.202221 0.417687 0.761222 O\n0.297779 0.582313 0.261222 O\n0.295398 0.586174 0.596827 O\n0.297999 0.586375 0.926246 O\n0.702221 0.582313 0.261222 O\n0.704602 0.586174 0.596827 O\n0.702001 0.586375 0.926246 O\n0.500000 0.649010 0.079602 O\n0.500000 0.653570 0.412537 O\n0.500000 0.653569 0.747946 O\n0.000000 0.708839 0.070589 O\n0.000000 0.705478 0.401046 O\n0.000000 0.705367 0.733553 O\n0.500000 0.790981 0.262852 O\n0.500000 0.793412 0.598602 O\n0.500000 0.794794 0.933218 O\n0.000000 0.848801 0.254130 O\n0.000000 0.847615 0.584970 O\n0.000000 0.846370 0.920720 O\n0.795898 0.916571 0.071714 O\n0.798496 0.914393 0.407202 O\n0.797045 0.913605 0.736847 O\n0.204102 0.916571 0.071714 O\n0.201504 0.914393 0.407202 O\n0.202955 0.913605 0.736847 O\n0.297045 0.086395 0.236847 O\n0.295898 0.083429 0.571714 O\n0.298496 0.085607 0.907202 O\n0.702955 0.086395 0.236847 O\n0.704102 0.083429 0.571714 O\n0.701504 0.085607 0.907202 O\n0.500000 0.152385 0.084970 O\n0.500000 0.153630 0.420720 O\n0.500000 0.151199 0.754130 O\n0.000000 0.206588 0.098602 O\n0.000000 0.205206 0.433218 O\n0.000000 0.209019 0.762852 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4671223568509872,
"density_atomic": 0.09222135009706867,
"volume": 910.8519872197145,
"volume_molar": 6.530093903051002,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.5592424,
"energy_per_atom": -7.530467171428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.3352424,
"band_gap": 1.8256,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0003947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.480000Z",
"spacegroup": 31
},
{
"id": "mp-693753",
"created_at": "2022-09-04T14:39:48.045262Z",
"structure_string": "Ba2 Na10 Ca14 P12 O48 F6\n1.0\n-7.145953 0.000000 0.000000\n-0.023515 -12.391539 0.000000\n3.534647 2.088868 13.853341\nBa Na Ca P O F\n2 10 14 12 48 6\ndirect\n0.998364 0.999767 0.997401 Ba\n0.501465 0.500070 0.002699 Ba\n0.711044 0.395158 0.414152 Na\n0.944434 0.157458 0.415170 Na\n0.024322 0.339572 0.586421 Na\n0.566809 0.344408 0.592153 Na\n0.803323 0.107764 0.591654 Na\n0.443242 0.660472 0.407867 Na\n0.205159 0.889314 0.414373 Na\n0.964637 0.660451 0.407941 Na\n0.530143 0.846763 0.584899 Na\n0.054972 0.847090 0.584821 Na\n0.836313 0.280016 0.188254 Ca\n0.351087 0.280992 0.184935 Ca\n0.595100 0.034728 0.185053 Ca\n0.471789 0.156535 0.414043 Ca\n0.147875 0.220097 0.810722 Ca\n0.906325 0.463376 0.812082 Ca\n0.665047 0.220381 0.812448 Ca\n0.337942 0.778464 0.189247 Ca\n0.093674 0.537175 0.187265 Ca\n0.851371 0.778302 0.189177 Ca\n0.293596 0.608359 0.587120 Ca\n0.652997 0.723775 0.815374 Ca\n0.405557 0.964353 0.810526 Ca\n0.162321 0.723798 0.815390 Ca\n0.124785 0.041849 0.250797 P\n0.309834 0.103307 0.620269 P\n0.486332 0.162343 0.972636 P\n0.625361 0.541280 0.250680 P\n0.811520 0.602024 0.622984 P\n0.986334 0.661667 0.972802 P\n0.013405 0.337854 0.027295 P\n0.188835 0.395297 0.379427 P\n0.374182 0.458186 0.748997 P\n0.513568 0.837757 0.027268 P\n0.686744 0.896384 0.377272 P\n0.874668 0.957696 0.749531 P\n0.181494 0.060315 0.362856 O\n0.373312 0.124675 0.736120 O\n0.640800 0.096652 0.930987 O\n0.465471 0.272195 0.931245 O\n0.290656 0.096933 0.931009 O\n0.542899 0.181148 0.085544 O\n0.606169 0.415991 0.211759 O\n0.928978 0.095202 0.212649 O\n0.289303 0.096920 0.217142 O\n0.680763 0.560266 0.361601 O\n0.023890 0.340545 0.409187 O\n0.383348 0.337527 0.408597 O\n0.697857 0.022548 0.407818 O\n0.795695 0.477684 0.591008 O\n0.115443 0.158901 0.591125 O\n0.470338 0.156704 0.583615 O\n0.869221 0.623476 0.738436 O\n0.216580 0.405920 0.787543 O\n0.570622 0.405789 0.787120 O\n0.894309 0.082826 0.788547 O\n0.965502 0.771690 0.931342 O\n0.141014 0.596593 0.930612 O\n0.957606 0.318941 0.914733 O\n0.790000 0.596799 0.930797 O\n0.209337 0.403222 0.068865 O\n0.042461 0.680787 0.085226 O\n0.034949 0.228267 0.069341 O\n0.859176 0.403272 0.069379 O\n0.105978 0.917649 0.212004 O\n0.427950 0.594108 0.211792 O\n0.784007 0.594104 0.211810 O\n0.132821 0.380759 0.263997 O\n0.523048 0.842284 0.408532 O\n0.883469 0.844176 0.408861 O\n0.211459 0.519772 0.417112 O\n0.296133 0.978346 0.591327 O\n0.614893 0.656630 0.591426 O\n0.976335 0.656461 0.591113 O\n0.318275 0.439666 0.636825 O\n0.715872 0.905083 0.788607 O\n0.072635 0.905119 0.788407 O\n0.391093 0.584866 0.782392 O\n0.457242 0.819328 0.914444 O\n0.709620 0.902940 0.068523 O\n0.358935 0.903478 0.068928 O\n0.534401 0.727980 0.068770 O\n0.630746 0.877212 0.261437 O\n0.819267 0.939676 0.638648 O\n0.634018 0.211224 0.285214 F\n0.743544 0.248115 0.498464 F\n0.858691 0.286830 0.719009 F\n0.140263 0.713048 0.281171 F\n0.250353 0.745993 0.501376 F\n0.357283 0.779084 0.714460 F\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Ca",
"P",
"O",
"F"
],
"chemical_system": "Ba-Ca-F-Na-O-P",
"density": 3.13952763554479,
"density_atomic": 0.07499769213847397,
"volume": 1226.7044141856175,
"volume_molar": 8.029768101238185,
"formula_full": "Ba2 Na10 Ca14 P12 O48 F6",
"formula_reduced": "BaNa5Ca7P6(O8F)3",
"formula_anonymous": "AB3C5D6E7F24",
"energy": -654.2643590600001,
"energy_per_atom": -7.111569120217392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.51635906,
"band_gap": 4.816800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.757000Z",
"spacegroup": 1
}
]
}