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=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=23",
"results": [
{
"id": "mp-1202148",
"created_at": "2022-09-04T14:48:11.419682Z",
"structure_string": "B2 P8 H72 Rh2 C72 F40\n1.0\n11.547376 0.003501 -4.166052\n-3.176035 11.953724 -3.248695\n0.002406 0.000166 16.051324\nB P H Rh C F\n2 8 72 2 72 40\ndirect\n0.394684 0.671727 0.744277 B\n0.605316 0.328273 0.255723 B\n0.833992 0.124473 0.866671 P\n0.166008 0.875527 0.133329 P\n0.893220 0.384722 0.744181 P\n0.106780 0.615278 0.255819 P\n0.095041 0.278323 0.884504 P\n0.904959 0.721677 0.115496 P\n0.774112 0.106687 0.637026 P\n0.225888 0.893313 0.362974 P\n0.157415 0.225076 0.754485 H\n0.842585 0.774924 0.245515 H\n0.171227 0.371945 0.792797 H\n0.828773 0.628055 0.207203 H\n0.280445 0.314579 0.859028 H\n0.719555 0.685421 0.140972 H\n0.654707 0.192453 0.835612 H\n0.345293 0.807547 0.164388 H\n0.622762 0.051635 0.762790 H\n0.377238 0.948365 0.237210 H\n0.643498 0.079930 0.882504 H\n0.356502 0.920070 0.117496 H\n0.973331 0.587252 0.809205 H\n0.026669 0.412748 0.190795 H\n0.996134 0.523554 0.899122 H\n0.003866 0.476446 0.100878 H\n0.089380 0.516861 0.834085 H\n0.910620 0.483139 0.165915 H\n0.984349 0.398399 0.632871 H\n0.015651 0.601601 0.367129 H\n0.826029 0.343405 0.574342 H\n0.173971 0.656595 0.425658 H\n0.888049 0.489539 0.636022 H\n0.111951 0.510461 0.363978 H\n0.570437 0.129415 0.587885 H\n0.429563 0.870585 0.412115 H\n0.660110 0.212986 0.549528 H\n0.339890 0.787014 0.450472 H\n0.603633 0.066176 0.489145 H\n0.396367 0.933824 0.510855 H\n0.802184 0.956441 0.910549 H\n0.197816 0.043559 0.089451 H\n0.801466 0.923937 0.795407 H\n0.198534 0.076063 0.204593 H\n0.940183 0.981254 0.894428 H\n0.059817 0.018746 0.105572 H\n0.985909 0.209243 0.027107 H\n0.014091 0.790757 0.972893 H\n0.870650 0.281022 0.004699 H\n0.129350 0.718978 0.995301 H\n0.843439 0.150654 0.025472 H\n0.156561 0.849346 0.974528 H\n0.891239 0.180146 0.558452 H\n0.108761 0.819854 0.441548 H\n0.953073 0.082347 0.609044 H\n0.046927 0.917653 0.390956 H\n0.823262 0.033271 0.501978 H\n0.176738 0.966729 0.498022 H\n0.270218 0.400490 0.022620 H\n0.729782 0.599510 0.977380 H\n0.164371 0.476147 0.980509 H\n0.835629 0.523853 0.019491 H\n0.137375 0.388057 0.045605 H\n0.862625 0.611943 0.954395 H\n0.246245 0.189598 0.957690 H\n0.753755 0.810402 0.042310 H\n0.112012 0.148868 0.974024 H\n0.887988 0.851132 0.025976 H\n0.118942 0.088915 0.862940 H\n0.881058 0.911085 0.137060 H\n0.674585 0.345780 0.684229 H\n0.325415 0.654220 0.315771 H\n0.742041 0.416942 0.807293 H\n0.257959 0.583058 0.192707 H\n0.743045 0.492526 0.727776 H\n0.256955 0.507474 0.272224 H\n0.674659 0.911204 0.542173 H\n0.325341 0.088796 0.457827 H\n0.795071 0.923582 0.648118 H\n0.204929 0.076418 0.351882 H\n0.655099 0.945105 0.650354 H\n0.344901 0.054895 0.349646 H\n0.898271 0.224542 0.785378 Rh\n0.101729 0.775458 0.214622 Rh\n0.412574 0.657133 0.917399 C\n0.587426 0.342867 0.082601 C\n0.506841 0.679862 0.706910 C\n0.493159 0.320138 0.293090 C\n0.528233 0.808362 0.062616 C\n0.471767 0.191638 0.937384 C\n0.514734 0.824083 0.913444 C\n0.485266 0.175917 0.086556 C\n0.716685 0.693254 0.723277 C\n0.283315 0.306746 0.276723 C\n0.338554 0.850449 0.688957 C\n0.661446 0.149551 0.311043 C\n0.309472 0.758748 0.717161 C\n0.690528 0.241252 0.282839 C\n0.685213 0.672420 0.627610 C\n0.314787 0.327580 0.372390 C\n0.205234 0.753546 0.735686 C\n0.794766 0.246454 0.264314 C\n0.230879 0.297982 0.600179 C\n0.769121 0.702018 0.399821 C\n0.480678 0.658226 0.610987 C\n0.519322 0.341774 0.389013 C\n0.454196 0.700396 0.015252 C\n0.545804 0.299604 0.984748 C\n0.165124 0.371855 0.572269 C\n0.834876 0.628145 0.427731 C\n0.271496 0.929256 0.679102 C\n0.728504 0.070744 0.320898 C\n0.212597 0.487281 0.617585 C\n0.787403 0.512719 0.382415 C\n0.134802 0.829535 0.726316 C\n0.865198 0.170465 0.273684 C\n0.564927 0.654671 0.570650 C\n0.435073 0.345329 0.429350 C\n0.557418 0.871617 0.010529 C\n0.442582 0.128383 0.989471 C\n0.386681 0.456441 0.716915 C\n0.613319 0.543559 0.283085 C\n0.168303 0.918553 0.697384 C\n0.831697 0.081447 0.302616 C\n0.343772 0.341210 0.673126 C\n0.656228 0.658790 0.326874 C\n0.442640 0.714975 0.861630 C\n0.557360 0.285025 0.138370 C\n0.324691 0.535550 0.692805 C\n0.675309 0.464450 0.307195 C\n0.628675 0.695953 0.760248 C\n0.371325 0.304047 0.239752 C\n0.184665 0.299751 0.816252 C\n0.815335 0.700249 0.183748 C\n0.673267 0.110651 0.833845 C\n0.326733 0.889349 0.166155 C\n0.998194 0.515890 0.830027 C\n0.001806 0.484110 0.169973 C\n0.898023 0.405653 0.636518 C\n0.101977 0.594347 0.363482 C\n0.639128 0.131102 0.558268 C\n0.360872 0.868898 0.441732 C\n0.845699 0.982976 0.867037 C\n0.154301 0.017024 0.132963 C\n0.889040 0.198239 0.993144 C\n0.110960 0.801761 0.006856 C\n0.869365 0.100091 0.569907 C\n0.130635 0.899909 0.430093 C\n0.174341 0.397344 0.993684 C\n0.825659 0.602656 0.006316 C\n0.148076 0.165286 0.923417 C\n0.851924 0.834714 0.076583 C\n0.749414 0.412607 0.740293 C\n0.250586 0.587393 0.259707 C\n0.719267 0.957309 0.617748 C\n0.280733 0.042691 0.382252 C\n0.338267 0.551887 0.878799 F\n0.661733 0.448113 0.121201 F\n0.142873 0.551709 0.582269 F\n0.857127 0.448291 0.417731 F\n0.629157 0.977458 0.055128 F\n0.370843 0.022542 0.944872 F\n0.498032 0.492447 0.787620 F\n0.501968 0.507553 0.212380 F\n0.833259 0.710048 0.780143 F\n0.166741 0.289952 0.219857 F\n0.670893 0.714897 0.854405 F\n0.329107 0.285103 0.145595 F\n0.549996 0.890751 0.868221 F\n0.450004 0.109249 0.131779 F\n0.168865 0.670808 0.767133 F\n0.831135 0.329192 0.232867 F\n0.439300 0.871195 0.670897 F\n0.560700 0.128805 0.329103 F\n0.056647 0.330526 0.499238 F\n0.943353 0.669474 0.500762 F\n0.307726 0.017229 0.653507 F\n0.692274 0.982771 0.346493 F\n0.422449 0.638250 0.064507 F\n0.577551 0.361750 0.935493 F\n0.365027 0.639043 0.550248 F\n0.634973 0.360957 0.449752 F\n0.571956 0.850740 0.157000 F\n0.428044 0.149260 0.843000 F\n0.531690 0.634349 0.477065 F\n0.468310 0.365651 0.522935 F\n0.410509 0.270541 0.699689 F\n0.589491 0.729459 0.300310 F\n0.769415 0.669139 0.591271 F\n0.230585 0.330861 0.408729 F\n0.102374 0.994509 0.688928 F\n0.897626 0.005491 0.311072 F\n0.035768 0.819306 0.746521 F\n0.964232 0.180694 0.253479 F\n0.186396 0.186241 0.555978 F\n0.813604 0.813759 0.444022 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Rh",
"C",
"F"
],
"chemical_system": "B-C-F-H-P-Rh",
"density": 1.6279896458212915,
"density_atomic": 0.08845014852262185,
"volume": 2215.9374887863687,
"volume_molar": 6.808514016751243,
"formula_full": "B2 P8 H72 Rh2 C72 F40",
"formula_reduced": "BP4H36Rh(C9F5)4",
"formula_anonymous": "ABC4D20E36F36",
"energy": -1162.74356757,
"energy_per_atom": -5.932365140663266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1144.26356757,
"band_gap": 2.5166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.872000Z",
"spacegroup": 2
},
{
"id": "mp-1205264",
"created_at": "2022-09-04T14:48:02.888481Z",
"structure_string": "Na28 Mn20 P12 H24 O60 F52\n1.0\n-5.417807 -9.337562 -0.113128\n-5.377662 9.314384 0.000000\n-0.253221 -0.146197 -23.232291\nNa Mn P H O F\n28 20 12 24 60 52\ndirect\n0.000000 0.000296 0.750000 Na\n1.000000 0.999704 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.379252 0.000112 0.750044 Na\n1.000000 0.375995 0.750000 Na\n0.620748 0.620860 0.749956 Na\n0.379252 0.379140 0.250044 Na\n0.620748 0.999888 0.249956 Na\n0.000000 0.624005 0.250000 Na\n0.670220 0.635713 0.507586 Na\n0.362441 0.036269 0.506278 Na\n0.964517 0.330773 0.506172 Na\n0.670220 0.034507 0.007586 Na\n0.964517 0.633745 0.006172 Na\n0.362441 0.326172 0.006279 Na\n0.329780 0.364287 0.492414 Na\n0.637559 0.963731 0.493721 Na\n0.035483 0.669227 0.493828 Na\n0.329780 0.965493 0.992414 Na\n0.035483 0.366255 0.993828 Na\n0.637559 0.673828 0.993722 Na\n0.000000 0.687882 0.750000 Na\n0.312088 0.313463 0.748837 Na\n0.687912 0.001375 0.751163 Na\n1.000000 0.312118 0.250000 Na\n0.687912 0.686537 0.251163 Na\n0.312088 0.998625 0.248837 Na\n0.883339 0.757822 0.625721 Mn\n0.242838 0.126282 0.624752 Mn\n0.874855 0.115571 0.624969 Mn\n0.883339 0.125517 0.125721 Mn\n0.874855 0.759284 0.124969 Mn\n0.242838 0.116556 0.124752 Mn\n0.116661 0.242178 0.374279 Mn\n0.757162 0.873718 0.375248 Mn\n0.125145 0.884429 0.375031 Mn\n0.116661 0.874483 0.874279 Mn\n0.125145 0.240716 0.875031 Mn\n0.757162 0.883444 0.875248 Mn\n0.336668 0.670749 0.719251 Mn\n0.336668 0.665919 0.219251 Mn\n0.663332 0.329251 0.280749 Mn\n0.663332 0.334081 0.780749 Mn\n0.330639 0.662943 0.532787 Mn\n0.330639 0.667696 0.032787 Mn\n0.669361 0.337057 0.467213 Mn\n0.669361 0.332304 0.967213 Mn\n0.207330 0.809604 0.626101 P\n0.185428 0.395938 0.625013 P\n0.603971 0.795915 0.625865 P\n0.207330 0.397726 0.126101 P\n0.603971 0.808057 0.125865 P\n0.185428 0.789490 0.125013 P\n0.792670 0.190396 0.373899 P\n0.814572 0.604062 0.374987 P\n0.396029 0.204085 0.374135 P\n0.792670 0.602274 0.873899 P\n0.396029 0.191943 0.874135 P\n0.814572 0.210510 0.874987 P\n0.804130 0.484964 0.587052 H\n0.516507 0.319873 0.587997 H\n0.682291 0.200541 0.588667 H\n0.804130 0.319166 0.087052 H\n0.682291 0.481750 0.088667 H\n0.516507 0.196635 0.087997 H\n0.195870 0.515036 0.412948 H\n0.483493 0.680127 0.412003 H\n0.317709 0.799459 0.411333 H\n0.195870 0.680834 0.912948 H\n0.317709 0.518250 0.911333 H\n0.483493 0.803365 0.912003 H\n0.802155 0.481796 0.655956 H\n0.514297 0.320027 0.656999 H\n0.679071 0.196674 0.657038 H\n0.802155 0.320359 0.155956 H\n0.679071 0.482398 0.157038 H\n0.514297 0.194269 0.156999 H\n0.197845 0.518204 0.344044 H\n0.485703 0.679973 0.343001 H\n0.320929 0.803326 0.342962 H\n0.197845 0.679641 0.844044 H\n0.320929 0.517602 0.842962 H\n0.485703 0.805731 0.843001 H\n0.267358 0.964754 0.601533 O\n0.035627 0.298104 0.598912 O\n0.698651 0.733006 0.603451 O\n0.267358 0.302604 0.101533 O\n0.698651 0.965646 0.103451 O\n0.035627 0.737523 0.098912 O\n0.732642 0.035246 0.398467 O\n0.964373 0.701896 0.401088 O\n0.301349 0.266994 0.396549 O\n0.732642 0.697396 0.898467 O\n0.301349 0.034354 0.896549 O\n0.964373 0.262477 0.901088 O\n0.055282 0.758341 0.652295 O\n0.243150 0.299268 0.648601 O\n0.703048 0.945135 0.652789 O\n0.055282 0.296941 0.152295 O\n0.703048 0.757912 0.152789 O\n0.243150 0.943882 0.148601 O\n0.944718 0.241659 0.347705 O\n0.756850 0.700732 0.351399 O\n0.296952 0.054865 0.347211 O\n0.944718 0.703059 0.847705 O\n0.296952 0.242088 0.847211 O\n0.756850 0.056118 0.851399 O\n0.303821 0.812212 0.674962 O\n0.179091 0.485589 0.674349 O\n0.505242 0.697601 0.676027 O\n0.303821 0.491609 0.174962 O\n0.505242 0.807642 0.176027 O\n0.179091 0.693502 0.174349 O\n0.696179 0.187788 0.325038 O\n0.820909 0.514411 0.325651 O\n0.494758 0.302399 0.323973 O\n0.696179 0.508391 0.825038 O\n0.494758 0.192358 0.823973 O\n0.820909 0.306498 0.825651 O\n0.197341 0.711136 0.575947 O\n0.286606 0.488993 0.574184 O\n0.520517 0.805861 0.575812 O\n0.197341 0.486206 0.075947 O\n0.520517 0.714656 0.075812 O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 F\n0.085975 0.239987 0.795528 F\n0.762010 0.848533 0.795294 F\n0.929723 0.773735 0.545734 F\n0.228799 0.155947 0.544909 F\n0.842110 0.070567 0.545468 F\n0.929723 0.155989 0.045734 F\n0.842110 0.771543 0.045468 F\n0.228799 0.072852 0.044909 F\n0.070277 0.226265 0.454266 F\n0.771201 0.844053 0.455091 F\n0.157890 0.929433 0.454532 F\n0.070277 0.844011 0.954266 F\n0.157890 0.228457 0.954532 F\n0.771201 0.927148 0.955091 F\n0.459393 0.843920 0.773341 F\n0.171880 0.623810 0.767359 F\n0.377667 0.547939 0.769287 F\n0.459393 0.615472 0.273341 F\n0.377667 0.829727 0.269287 F\n0.171880 0.548070 0.267359 F\n0.540607 0.156080 0.226659 F\n0.828120 0.376190 0.232641 F\n0.622333 0.452061 0.230713 F\n0.540607 0.384528 0.726659 F\n0.622333 0.170273 0.730713 F\n0.828120 0.451930 0.732641 F\n0.386008 0.828965 0.485004 F\n0.158122 0.546308 0.478930 F\n0.449652 0.611950 0.481326 F\n0.386008 0.557043 0.985004 F\n0.449652 0.837703 0.981326 F\n0.158122 0.611814 0.978930 F\n0.613992 0.171035 0.514996 F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
"volume": 2338.6198844613755,
"volume_molar": 7.1854582287557855,
"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
"formula_anonymous": "A3B5C6D7E13F15",
"energy": -1247.02097007,
"energy_per_atom": -6.3623518881122445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.41697007,
"band_gap": 1.2927000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-685339",
"created_at": "2022-09-04T14:43:50.056167Z",
"structure_string": "Bi36 Ir36 O123\n1.0\n6.371111 -0.000015 3.678436\n2.123689 6.006745 3.678436\n0.020220 0.014298 66.176819\nBi Ir O\n36 36 123\ndirect\n0.503112 0.986689 0.056345 Bi\n0.503104 0.503104 0.056344 Bi\n0.508167 0.508167 0.108389 Bi\n0.986689 0.503112 0.056345 Bi\n0.501485 0.501485 0.165976 Bi\n0.499937 0.000151 0.277775 Bi\n0.500542 0.500542 0.222042 Bi\n0.501488 0.003263 0.165974 Bi\n0.499934 0.499934 0.277776 Bi\n0.003263 0.501488 0.165974 Bi\n0.500025 0.500025 0.333324 Bi\n0.500009 0.500009 0.388883 Bi\n0.000040 0.500038 0.499987 Bi\n0.000151 0.499937 0.277775 Bi\n0.500002 0.500002 0.444443 Bi\n0.500012 0.999998 0.388883 Bi\n0.999998 0.500012 0.388883 Bi\n0.500038 0.500038 0.499987 Bi\n0.500114 0.500114 0.555518 Bi\n0.500038 0.000040 0.499987 Bi\n0.500022 0.500022 0.611118 Bi\n0.499445 0.499445 0.666854 Bi\n0.500017 -0.000067 0.611117 Bi\n0.498541 0.498541 0.722931 Bi\n-0.000067 0.500017 0.611117 Bi\n0.491153 0.491153 0.780724 Bi\n0.498536 0.996575 0.722929 Bi\n0.996575 0.498536 0.722929 Bi\n0.495376 0.495376 0.833037 Bi\n0.497164 0.014764 0.943433 Bi\n0.496095 0.496095 0.890193 Bi\n0.495358 0.011942 0.833035 Bi\n0.011942 0.495358 0.833035 Bi\n0.497172 0.497172 0.943432 Bi\n0.500285 0.500285 0.999905 Bi\n0.014764 0.497164 0.943433 Bi\n0.000135 0.000135 0.000021 Ir\n0.499548 0.000134 0.000020 Ir\n0.000134 0.499548 0.000020 Ir\n0.000148 0.000148 0.055505 Ir\n0.499968 0.999589 0.111204 Ir\n0.999589 0.499968 0.111204 Ir\n0.499610 0.000265 0.222206 Ir\n0.999590 0.999590 0.111204 Ir\n0.000265 0.499610 0.222206 Ir\n0.000000 0.000000 0.277776 Ir\n0.999784 0.999784 0.166736 Ir\n0.500053 0.000154 0.333294 Ir\n0.000263 0.000263 0.222206 Ir\n0.000154 0.500053 0.333294 Ir\n0.000031 0.000031 0.499990 Ir\n0.500029 -0.000056 0.444454 Ir\n0.000153 0.000153 0.333294 Ir\n-0.000056 0.500029 0.444454 Ir\n0.000056 0.000056 0.388872 Ir\n0.500120 0.000315 0.555471 Ir\n-0.000059 -0.000059 0.444454 Ir\n0.000315 0.500120 0.555471 Ir\n0.000147 0.000147 0.722173 Ir\n0.000318 0.000318 0.555471 Ir\n0.500347 0.999963 0.666635 Ir\n0.000151 0.000151 0.611059 Ir\n0.999963 0.500347 0.666635 Ir\n0.999963 0.999963 0.666635 Ir\n0.499848 -0.000233 0.777847 Ir\n-0.000233 0.499848 0.777847 Ir\n0.500773 0.999828 0.888841 Ir\n-0.000231 -0.000231 0.777847 Ir\n0.999828 0.500773 0.888841 Ir\n0.999923 0.999923 0.833361 Ir\n0.999666 0.999666 0.944557 Ir\n0.999830 0.999830 0.888842 Ir\n0.084271 0.084271 0.074002 O\n0.081464 0.665633 0.009698 O\n0.367419 0.367419 0.044193 O\n0.084273 0.665444 0.074002 O\n0.665633 0.081464 0.009698 O\n0.330998 0.330998 0.102206 O\n0.081804 0.081804 0.185367 O\n0.084653 0.667546 0.120028 O\n0.330031 0.919268 0.036824 O\n0.665444 0.084273 0.074002 O\n0.665623 0.665623 0.009699 O\n0.081806 0.668102 0.185366 O\n0.330999 0.918137 0.102206 O\n0.667546 0.084653 0.120028 O\n0.919268 0.330031 0.036824 O\n0.387253 0.387253 0.148695 O\n0.081647 0.081647 0.296498 O\n0.331079 0.331079 0.213237 O\n0.081513 0.668484 0.231281 O\n0.332986 0.917331 0.148038 O\n0.668102 0.081806 0.185366 O\n0.918137 0.330999 0.102206 O\n0.667548 0.667548 0.120028 O\n0.919273 0.919273 0.036823 O\n0.081647 0.668213 0.296498 O\n0.626904 0.626904 0.179920 O\n0.331076 0.918714 0.213238 O\n0.668484 0.081513 0.231281 O\n0.375577 0.375577 0.263697 O\n0.917331 0.332986 0.148038 O\n0.081849 0.081849 0.407575 O\n0.081442 0.668443 0.342407 O\n0.331499 0.331499 0.324273 O\n0.331856 0.918246 0.259072 O\n0.668213 0.081647 0.296498 O\n0.918714 0.331076 0.213238 O\n0.668481 0.668481 0.231281 O\n0.917335 0.917335 0.148038 O\n0.375255 0.375255 0.374914 O\n0.624688 0.624688 0.291772 O\n0.331497 0.918527 0.324273 O\n0.918246 0.331856 0.259072 O\n0.668443 0.081442 0.342407 O\n0.081853 0.668134 0.407575 O\n0.331676 0.331676 0.435357 O\n0.081677 0.081677 0.518721 O\n0.081563 0.668358 0.453526 O\n0.331867 0.918229 0.370184 O\n0.668134 0.081853 0.407575 O\n0.668444 0.668444 0.342407 O\n0.918527 0.331497 0.324273 O\n0.918249 0.918249 0.259071 O\n0.668358 0.081563 0.453526 O\n0.624803 0.624803 0.402844 O\n0.375278 0.375278 0.486017 O\n0.918229 0.331867 0.370184 O\n0.081683 0.668153 0.518720 O\n0.331676 0.918436 0.435358 O\n0.331793 0.918225 0.481306 O\n0.081847 0.081847 0.629826 O\n0.331568 0.331568 0.546487 O\n0.081557 0.668380 0.564632 O\n0.668153 0.081683 0.518720 O\n0.918436 0.331676 0.435358 O\n0.668357 0.668357 0.453525 O\n0.918233 0.918233 0.370185 O\n0.331559 0.918474 0.546487 O\n0.668380 0.081557 0.564632 O\n0.918225 0.331793 0.481306 O\n0.375285 0.375285 0.597127 O\n0.624752 0.624752 0.513972 O\n0.081852 0.667875 0.629826 O\n0.331863 0.918166 0.592421 O\n0.331663 0.331663 0.657598 O\n0.082943 0.082943 0.740820 O\n0.081579 0.668627 0.675688 O\n0.918228 0.918228 0.481306 O\n0.667875 0.081852 0.629826 O\n0.918474 0.331559 0.546487 O\n0.668371 0.668371 0.564633 O\n0.668627 0.081579 0.675688 O\n0.918166 0.331863 0.592421 O\n0.624409 0.624409 0.625197 O\n0.373105 0.373105 0.708965 O\n0.082946 0.666731 0.740820 O\n0.331665 0.918293 0.657599 O\n0.332758 0.332758 0.768819 O\n0.081445 0.081445 0.852028 O\n0.332155 0.917918 0.703557 O\n0.082054 0.669042 0.786651 O\n0.918172 0.918172 0.592420 O\n0.666731 0.082946 0.740820 O\n0.918293 0.331665 0.657599 O\n0.668624 0.668624 0.675687 O\n0.669042 0.082054 0.786651 O\n0.917918 0.332155 0.703557 O\n0.332758 0.915111 0.768819 O\n0.081444 0.668856 0.852029 O\n0.612825 0.612825 0.740169 O\n0.334619 0.334619 0.879467 O\n0.080743 0.080743 0.963221 O\n0.334793 0.915623 0.814884 O\n0.081289 0.668567 0.897954 O\n0.668856 0.081444 0.852029 O\n0.915111 0.332758 0.768819 O\n0.917920 0.917920 0.703557 O\n0.669040 0.669040 0.786651 O\n0.668567 0.081289 0.897954 O\n0.915623 0.334793 0.814884 O\n0.624943 0.624943 0.847241 O\n0.334623 0.915555 0.879468 O\n0.080746 0.669540 0.963220 O\n0.333994 0.333994 0.990374 O\n0.334364 0.915749 0.926015 O\n0.915555 0.334623 0.879468 O\n0.669540 0.080746 0.963220 O\n0.668569 0.668569 0.897953 O\n0.915624 0.915624 0.814884 O\n0.632244 0.632244 0.955919 O\n0.915749 0.334364 0.926015 O\n0.333983 0.918648 0.990375 O\n0.918648 0.333983 0.990375 O\n0.915751 0.915751 0.926015 O\n",
"nsites": 195,
"nelements": 3,
"elements": [
"Bi",
"Ir",
"O"
],
"chemical_system": "Bi-Ir-O",
"density": 10.763148356218336,
"density_atomic": 0.07701741398429877,
"volume": 2531.8949301485745,
"volume_molar": 7.819193671223119,
"formula_full": "Bi36 Ir36 O123",
"formula_reduced": "Bi12Ir12O41",
"formula_anonymous": "A12B12C41",
"energy": -1347.38475533,
"energy_per_atom": -6.909665411948718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1262.88375533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1334987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.453000Z",
"spacegroup": 156
},
{
"id": "mp-686044",
"created_at": "2022-09-04T14:39:46.927320Z",
"structure_string": "Bi36 Rh36 O123\n1.0\n6.350107 0.000012 3.666299\n2.116714 5.986934 3.666299\n0.073985 0.052315 65.865232\nBi Rh O\n36 36 123\ndirect\n0.988819 0.500858 0.056607 Bi\n0.500171 0.500171 0.999942 Bi\n0.500857 0.500857 0.056607 Bi\n0.003931 0.502173 0.165747 Bi\n0.500858 0.988819 0.056607 Bi\n0.508189 0.508189 0.108380 Bi\n0.502180 0.502180 0.165747 Bi\n0.000320 0.500239 0.277687 Bi\n0.502173 0.003931 0.165747 Bi\n0.500998 0.500998 0.221889 Bi\n0.500232 0.500232 0.277685 Bi\n0.500239 0.000320 0.277687 Bi\n0.500188 0.500188 0.333271 Bi\n0.500124 0.500124 0.388851 Bi\n0.500124 0.000095 0.388851 Bi\n0.500056 0.500056 0.444425 Bi\n0.000095 0.500124 0.388851 Bi\n0.499859 0.499859 0.500035 Bi\n0.499857 -0.000008 0.500035 Bi\n0.499873 0.499873 0.555599 Bi\n-0.000008 0.499857 0.500035 Bi\n0.499806 0.499806 0.611189 Bi\n0.995899 0.497798 0.723168 Bi\n0.499802 0.999688 0.611190 Bi\n0.497798 0.995899 0.723168 Bi\n0.499036 0.499036 0.666988 Bi\n0.999688 0.499802 0.611190 Bi\n0.497803 0.497803 0.723168 Bi\n0.008601 0.496974 0.833050 Bi\n0.491355 0.491355 0.780660 Bi\n0.496975 0.496975 0.833049 Bi\n0.012184 0.499035 0.943305 Bi\n0.497101 0.497101 0.889858 Bi\n0.496974 0.008601 0.833050 Bi\n0.499043 0.499043 0.943303 Bi\n0.499035 0.012184 0.943305 Bi\n-0.000064 -0.000064 0.000085 Rh\n-0.000067 0.499376 0.000085 Rh\n0.499376 -0.000067 0.000085 Rh\n0.000702 0.000702 0.055320 Rh\n0.000298 0.498270 0.111236 Rh\n0.498270 0.000298 0.111236 Rh\n0.000037 0.500292 0.333292 Rh\n0.500292 0.000037 0.333292 Rh\n0.000292 0.000292 0.111237 Rh\n0.499517 0.000324 0.222203 Rh\n0.000324 0.499517 0.222203 Rh\n0.999771 0.999771 0.166745 Rh\n0.000147 0.500144 0.444397 Rh\n0.000042 0.000042 0.333290 Rh\n0.000332 0.000332 0.222202 Rh\n0.000200 0.000200 0.277710 Rh\n0.500144 0.000147 0.444397 Rh\n0.000292 0.000292 0.388794 Rh\n0.000114 0.000114 0.722185 Rh\n0.500511 0.999542 0.666712 Rh\n0.000141 0.000141 0.444397 Rh\n0.499842 0.999733 0.555631 Rh\n0.999733 0.499842 0.555631 Rh\n0.000072 0.000072 0.499976 Rh\n0.999545 0.999545 0.666712 Rh\n0.999735 0.999735 0.555631 Rh\n0.999542 0.500511 0.666712 Rh\n0.999699 0.999699 0.611210 Rh\n0.502294 0.999185 0.777704 Rh\n0.999185 0.502294 0.777704 Rh\n0.999182 0.999182 0.777705 Rh\n0.504514 0.999204 0.888564 Rh\n0.998633 0.998633 0.944899 Rh\n0.999204 0.504514 0.888564 Rh\n0.998930 0.998930 0.833689 Rh\n0.999207 0.999207 0.888565 Rh\n0.082693 0.661701 0.010434 O\n0.087622 0.087622 0.073748 O\n0.661701 0.082693 0.010434 O\n0.364738 0.364738 0.045087 O\n0.087625 0.661030 0.073747 O\n0.331288 0.331288 0.102394 O\n0.087720 0.665967 0.120038 O\n0.330007 0.918194 0.037067 O\n0.083431 0.083431 0.185161 O\n0.661702 0.661702 0.010434 O\n0.661030 0.087625 0.073747 O\n0.665967 0.087720 0.120038 O\n0.389083 0.389083 0.148084 O\n0.918194 0.330007 0.037067 O\n0.331287 0.915866 0.102394 O\n0.083435 0.666693 0.185161 O\n0.332123 0.332123 0.213083 O\n0.083127 0.667849 0.231242 O\n0.334289 0.915789 0.148237 O\n0.082856 0.082856 0.296329 O\n0.666693 0.083435 0.185161 O\n0.915866 0.331287 0.102394 O\n0.665967 0.665967 0.120039 O\n0.918196 0.918196 0.037067 O\n0.667849 0.083127 0.231242 O\n0.332124 0.918003 0.213083 O\n0.915789 0.334289 0.148237 O\n0.628142 0.628142 0.179508 O\n0.375875 0.375875 0.263598 O\n0.082857 0.667324 0.296329 O\n0.332432 0.332432 0.324144 O\n0.082968 0.082968 0.407416 O\n0.333269 0.917570 0.259066 O\n0.082608 0.668071 0.342360 O\n0.667324 0.082857 0.296329 O\n0.918003 0.332124 0.213083 O\n0.915794 0.915794 0.148236 O\n0.667844 0.667844 0.231243 O\n0.668071 0.082608 0.342360 O\n0.917570 0.333269 0.259066 O\n0.332429 0.917835 0.324144 O\n0.082973 0.667323 0.407415 O\n0.625234 0.625234 0.291589 O\n0.375292 0.375292 0.374902 O\n0.332608 0.332608 0.435222 O\n0.082635 0.082635 0.518604 O\n0.082686 0.667818 0.453522 O\n0.333192 0.917720 0.370151 O\n0.667323 0.082973 0.407415 O\n0.917835 0.332429 0.324144 O\n0.917571 0.917571 0.259066 O\n0.668072 0.668072 0.342361 O\n0.667818 0.082686 0.453522 O\n0.625256 0.625256 0.402692 O\n0.082634 0.667298 0.518603 O\n0.917720 0.333192 0.370151 O\n0.375078 0.375078 0.486084 O\n0.332598 0.917794 0.435222 O\n0.082331 0.082331 0.629805 O\n0.082530 0.667301 0.564764 O\n0.332345 0.332345 0.546460 O\n0.332803 0.917436 0.481370 O\n0.667298 0.082634 0.518603 O\n0.917794 0.332598 0.435222 O\n0.667807 0.667807 0.453522 O\n0.917725 0.917725 0.370151 O\n0.667301 0.082530 0.564764 O\n0.917436 0.332803 0.481370 O\n0.624917 0.624917 0.513917 O\n0.374722 0.374722 0.597315 O\n0.082336 0.667097 0.629804 O\n0.332336 0.917168 0.546460 O\n0.332095 0.332095 0.657630 O\n0.332249 0.917071 0.592623 O\n0.081922 0.668093 0.675767 O\n0.083960 0.083960 0.740758 O\n0.667097 0.082336 0.629804 O\n0.917168 0.332336 0.546460 O\n0.917435 0.917435 0.481369 O\n0.667294 0.667294 0.564764 O\n0.668093 0.081922 0.675767 O\n0.917071 0.332249 0.592623 O\n0.371949 0.371949 0.709350 O\n0.332095 0.917133 0.657631 O\n0.624207 0.624207 0.625265 O\n0.083963 0.665258 0.740757 O\n0.083104 0.668606 0.786632 O\n0.333744 0.333744 0.768952 O\n0.082444 0.082444 0.851848 O\n0.333386 0.916651 0.703701 O\n0.917133 0.332095 0.657631 O\n0.665258 0.083963 0.740757 O\n0.917075 0.917075 0.592622 O\n0.668086 0.668086 0.675767 O\n0.668606 0.083104 0.786632 O\n0.916651 0.333386 0.703701 O\n0.610825 0.610825 0.740836 O\n0.082445 0.668478 0.851848 O\n0.333737 0.911946 0.768952 O\n0.339516 0.339516 0.878883 O\n0.082793 0.668425 0.897818 O\n0.080992 0.080992 0.963186 O\n0.340037 0.910767 0.815381 O\n0.668478 0.082445 0.851848 O\n0.668604 0.668604 0.786632 O\n0.911946 0.333737 0.768952 O\n0.916653 0.916653 0.703701 O\n0.668425 0.082793 0.897818 O\n0.625514 0.625514 0.847050 O\n0.910767 0.340037 0.815381 O\n0.339515 0.911017 0.878883 O\n0.080989 0.669344 0.963187 O\n0.337016 0.337016 0.989893 O\n0.338332 0.912249 0.926352 O\n0.669344 0.080989 0.963187 O\n0.911017 0.339515 0.878883 O\n0.910770 0.910770 0.815380 O\n0.668423 0.668423 0.897819 O\n0.912249 0.338332 0.926352 O\n0.634322 0.634322 0.955227 O\n0.337016 0.916926 0.989893 O\n0.916926 0.337016 0.989893 O\n0.912249 0.912249 0.926352 O\n",
"nsites": 195,
"nelements": 3,
"elements": [
"Bi",
"Rh",
"O"
],
"chemical_system": "Bi-O-Rh",
"density": 8.759244973193471,
"density_atomic": 0.07794995157506866,
"volume": 2501.605146120044,
"volume_molar": 7.725650418397576,
"formula_full": "Bi36 Rh36 O123",
"formula_reduced": "Bi12Rh12O41",
"formula_anonymous": "A12B12C41",
"energy": -1294.72994972,
"energy_per_atom": -6.639640767794871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1210.22894972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1480291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.110000Z",
"spacegroup": 156
},
{
"id": "mp-1202362",
"created_at": "2022-09-04T14:39:11.879608Z",
"structure_string": "Yb8 Ta50 O136\n1.0\n-3.144072 -5.445693 0.000000\n-3.144073 5.445694 0.000000\n0.000000 0.000000 -72.467442\nYb Ta O\n8 50 136\ndirect\n0.666675 0.333323 0.042853 Yb\n0.666675 0.333323 0.457147 Yb\n0.333352 0.666677 0.542853 Yb\n0.333352 0.666677 0.957147 Yb\n0.666671 0.333333 0.181153 Yb\n0.666671 0.333333 0.318847 Yb\n0.333337 0.666667 0.681153 Yb\n0.333337 0.666667 0.818847 Yb\n0.357613 1.000000 0.000000 Ta\n0.642392 0.642386 0.000001 Ta\n0.000006 0.357614 0.999999 Ta\n0.357613 1.000000 0.500000 Ta\n0.642392 0.642386 0.499999 Ta\n0.000006 0.357614 0.500001 Ta\n0.333335 0.666667 0.042617 Ta\n0.333335 0.666667 0.457383 Ta\n0.666668 0.333333 0.542617 Ta\n0.666668 0.333333 0.957383 Ta\n0.359416 0.358821 0.085356 Ta\n0.999405 0.640590 0.085356 Ta\n0.641182 0.000599 0.085356 Ta\n0.359416 0.358821 0.414644 Ta\n0.999405 0.640590 0.414644 Ta\n0.641182 0.000599 0.414644 Ta\n0.000595 0.641179 0.585356 Ta\n0.358816 0.359410 0.585356 Ta\n0.640583 0.999401 0.585356 Ta\n0.000595 0.641179 0.914644 Ta\n0.358816 0.359410 0.914644 Ta\n0.640583 0.999401 0.914644 Ta\n0.359361 0.358190 0.138551 Ta\n0.998825 0.640641 0.138550 Ta\n0.641809 0.001173 0.138551 Ta\n0.359361 0.358190 0.361449 Ta\n0.998825 0.640641 0.361450 Ta\n0.641809 0.001173 0.361449 Ta\n0.001171 0.641810 0.638551 Ta\n0.358184 0.359359 0.638550 Ta\n0.640636 0.998827 0.638551 Ta\n0.001171 0.641810 0.861449 Ta\n0.358184 0.359359 0.861450 Ta\n0.640636 0.998827 0.861449 Ta\n0.333327 0.666668 0.180949 Ta\n0.333327 0.666668 0.319051 Ta\n0.666659 0.333332 0.680949 Ta\n0.666659 0.333332 0.819051 Ta\n0.358730 0.000618 0.223481 Ta\n0.641892 0.641273 0.223479 Ta\n0.999382 0.358109 0.223480 Ta\n0.358730 0.000618 0.276519 Ta\n0.641892 0.641273 0.276521 Ta\n0.999382 0.358109 0.276520 Ta\n0.358111 0.999382 0.723481 Ta\n0.000619 0.358727 0.723479 Ta\n0.641273 0.641891 0.723480 Ta\n0.358111 0.999382 0.776519 Ta\n0.000619 0.358727 0.776521 Ta\n0.641273 0.641891 0.776520 Ta\n0.243897 0.243890 0.000000 O\n0.000007 0.756110 1.000000 O\n0.756136 1.000000 0.000000 O\n0.243897 0.243890 0.500000 O\n0.000007 0.756110 0.500000 O\n0.756136 1.000000 0.500000 O\n0.666675 0.333332 0.005586 O\n0.666675 0.333332 0.494414 O\n0.333343 0.666668 0.505586 O\n0.333343 0.666668 0.994414 O\n0.051392 0.435804 0.026633 O\n0.384409 0.948608 0.026634 O\n0.564199 0.615587 0.026634 O\n0.051392 0.435804 0.473367 O\n0.384409 0.948608 0.473366 O\n0.564199 0.615587 0.473367 O\n0.615588 0.564196 0.526633 O\n0.435802 0.051392 0.526634 O\n0.948612 0.384413 0.526633 O\n0.615588 0.564196 0.973367 O\n0.435802 0.051392 0.973366 O\n0.948612 0.384413 0.973367 O\n0.380116 0.433249 0.058565 O\n0.053135 0.619887 0.058565 O\n0.566749 0.946861 0.058565 O\n0.380116 0.433249 0.441435 O\n0.053135 0.619887 0.441435 O\n0.566749 0.946861 0.441435 O\n0.946867 0.566751 0.558565 O\n0.433248 0.380113 0.558565 O\n0.619888 0.053139 0.558565 O\n0.946867 0.566751 0.941435 O\n0.433248 0.380113 0.941435 O\n0.619888 0.053139 0.941435 O\n0.666668 0.333333 0.079484 O\n0.666668 0.333333 0.420516 O\n0.333335 0.666667 0.579484 O\n0.333335 0.666667 0.920516 O\n0.999246 0.245139 0.085112 O\n0.245899 0.000753 0.085112 O\n0.754850 0.754098 0.085112 O\n0.999246 0.245139 0.414888 O\n0.245899 0.000753 0.414888 O\n0.754850 0.754098 0.414888 O\n0.754107 0.754861 0.585112 O\n0.245147 0.999247 0.585112 O\n0.000753 0.245902 0.585112 O\n0.754107 0.754861 0.914888 O\n0.245147 0.999247 0.914888 O\n0.000753 0.245902 0.914888 O\n0.333332 0.666666 0.089735 O\n0.333332 0.666666 0.410265 O\n0.666666 0.333334 0.589735 O\n0.666666 0.333334 0.910265 O\n0.416797 0.377666 0.111959 O\n0.960857 0.583201 0.111959 O\n0.622339 0.039137 0.111959 O\n0.416797 0.377666 0.388041 O\n0.960857 0.583201 0.388041 O\n0.622339 0.039137 0.388041 O\n0.039131 0.622334 0.611959 O\n0.377656 0.416799 0.611959 O\n0.583202 0.960863 0.611959 O\n0.039131 0.622334 0.888041 O\n0.377656 0.416799 0.888041 O\n0.583202 0.960863 0.888041 O\n0.333331 0.666664 0.134684 O\n0.333331 0.666664 0.365316 O\n0.666667 0.333336 0.634684 O\n0.666667 0.333336 0.865316 O\n0.245738 0.000743 0.138713 O\n0.755005 0.754263 0.138713 O\n0.999255 0.244987 0.138713 O\n0.245738 0.000743 0.361287 O\n0.755005 0.754263 0.361287 O\n0.999255 0.244987 0.361287 O\n0.244995 0.999257 0.638713 O\n0.000742 0.245737 0.638713 O\n0.754269 0.755013 0.638713 O\n0.244995 0.999257 0.861287 O\n0.000742 0.245737 0.861287 O\n0.754269 0.755013 0.861287 O\n0.666666 0.333333 0.144459 O\n0.666666 0.333333 0.355541 O\n0.333333 0.666667 0.644459 O\n0.333333 0.666667 0.855541 O\n0.378198 0.429625 0.165359 O\n0.051424 0.621805 0.165359 O\n0.570380 0.948581 0.165359 O\n0.378198 0.429625 0.334641 O\n0.051424 0.621805 0.334641 O\n0.570380 0.948581 0.334641 O\n0.948573 0.570375 0.665359 O\n0.429619 0.378195 0.665359 O\n0.621799 0.051419 0.665359 O\n0.948573 0.570375 0.834641 O\n0.429619 0.378195 0.834641 O\n0.621799 0.051419 0.834641 O\n0.052547 0.431449 0.196757 O\n0.378891 0.947441 0.196757 O\n0.568564 0.621098 0.196755 O\n0.052547 0.431449 0.303243 O\n0.378891 0.947441 0.303243 O\n0.568564 0.621098 0.303245 O\n0.621098 0.568551 0.696757 O\n0.431450 0.052559 0.696757 O\n0.947466 0.378902 0.696755 O\n0.621098 0.568551 0.803243 O\n0.431450 0.052559 0.803243 O\n0.947466 0.378902 0.803245 O\n0.666671 0.333335 0.217764 O\n0.666671 0.333335 0.282236 O\n0.333336 0.666665 0.717764 O\n0.333336 0.666665 0.782236 O\n0.245268 0.244403 0.223309 O\n0.999139 0.754739 0.223311 O\n0.755603 0.000866 0.223309 O\n0.245268 0.244403 0.276691 O\n0.999139 0.754739 0.276689 O\n0.755603 0.000866 0.276691 O\n0.000865 0.755597 0.723309 O\n0.244401 0.245261 0.723311 O\n0.754737 0.999134 0.723309 O\n0.000865 0.755597 0.776691 O\n0.244401 0.245261 0.776689 O\n0.754737 0.999134 0.776691 O\n0.333341 0.666669 0.227645 O\n0.333341 0.666669 0.272355 O\n0.666672 0.333331 0.727645 O\n0.666672 0.333331 0.772355 O\n0.417516 0.037823 0.250000 O\n0.620302 0.582511 0.250000 O\n0.962183 0.379700 0.250000 O\n0.379693 0.962177 0.750000 O\n0.037790 0.417489 0.750000 O\n0.582483 0.620300 0.750000 O\n",
"nsites": 194,
"nelements": 3,
"elements": [
"Yb",
"Ta",
"O"
],
"chemical_system": "O-Ta-Yb",
"density": 8.436532066119218,
"density_atomic": 0.07817773008134594,
"volume": 2481.5251069343917,
"volume_molar": 7.703140975996371,
"formula_full": "Yb8 Ta50 O136",
"formula_reduced": "Yb4Ta25O68",
"formula_anonymous": "A4B25C68",
"energy": -1927.3848477,
"energy_per_atom": -9.934973441752577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1833.9528477,
"band_gap": 0.0184999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.8573358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.376000Z",
"spacegroup": 190
},
{
"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 C\n0.042953 0.234722 0.084792 C\n0.234722 0.084792 0.042953 C\n0.587878 0.723449 0.516376 C\n0.723449 0.516376 0.587878 C\n0.516376 0.587878 0.723449 C\n0.412122 0.276552 0.483624 C\n0.276552 0.483624 0.412122 C\n0.483624 0.412122 0.276552 C\n0.841305 0.762221 0.422744 N\n0.762221 0.422744 0.841305 N\n0.422744 0.841305 0.762221 N\n0.158695 0.237779 0.577256 N\n0.237779 0.577256 0.158695 N\n0.577256 0.158695 0.237779 N\n0.642614 0.653697 0.200632 N\n0.653697 0.200632 0.642614 N\n0.200632 0.642614 0.653697 N\n0.357386 0.346303 0.799368 N\n0.346303 0.799368 0.357386 N\n0.799368 0.357386 0.346303 N\n0.691633 0.116739 0.784883 N\n0.116739 0.784883 0.691633 N\n0.784883 0.691633 0.116739 N\n0.308367 0.883261 0.215117 N\n0.883261 0.215117 0.308367 N\n0.215117 0.308367 0.883261 N\n0.007148 0.199698 0.655901 N\n0.199698 0.655901 0.007148 N\n0.655901 0.007148 0.199698 N\n0.992852 0.800302 0.344099 N\n0.800302 0.344099 0.992852 N\n0.344099 0.992852 0.800302 N\n0.788108 0.592012 0.225985 N\n0.592012 0.225985 0.788108 N\n0.225985 0.788108 0.592012 N\n0.211892 0.407988 0.774015 N\n0.407988 0.774015 0.211892 N\n0.774015 0.211892 0.407988 N\n0.157091 0.139393 0.691387 N\n0.139393 0.691387 0.157091 N\n0.691387 0.157091 0.139393 N\n0.842909 0.860607 0.308613 N\n0.860607 0.308613 0.842909 N\n0.308613 0.842909 0.860607 N\n0.957102 0.896909 0.734969 N\n0.896909 0.734969 0.957102 N\n0.734969 0.957102 0.896909 N\n0.042898 0.103091 0.265031 N\n0.103091 0.265031 0.042898 N\n0.265031 0.042898 0.103091 N\n0.873827 0.991074 0.700409 N\n0.991074 0.700409 0.873827 N\n0.700409 0.873827 0.991074 N\n0.126173 0.008926 0.299591 N\n0.008926 0.299591 0.126173 N\n0.299591 0.126173 0.008926 N\n0.612402 0.760888 0.455954 N\n0.760888 0.455954 0.612402 N\n0.455954 0.612402 0.760888 N\n0.387598 0.239112 0.544046 N\n0.239112 0.544046 0.387598 N\n0.544046 0.387598 0.239112 N\n0.556274 0.772904 0.579847 N\n0.772904 0.579847 0.556274 N\n0.579847 0.556274 0.772904 N\n0.443726 0.227096 0.420153 N\n0.227096 0.420153 0.443726 N\n0.420153 0.443726 0.227096 N\n0.911716 0.984431 0.854093 O\n0.984431 0.854093 0.911716 O\n0.854093 0.911716 0.984431 O\n0.088284 0.015569 0.145907 O\n0.015569 0.145907 0.088284 O\n0.145907 0.088284 0.015569 O\n0.598452 0.642342 0.513170 O\n0.642342 0.513170 0.598452 O\n0.513170 0.598452 0.642342 O\n0.401548 0.357658 0.486830 O\n0.357658 0.486830 0.401548 O\n0.486830 0.401548 0.357658 O\n0.689624 0.989104 0.482275 O\n0.989104 0.482275 0.689624 O\n0.482275 0.689624 0.989104 O\n0.310376 0.010896 0.517725 O\n0.010896 0.517725 0.310376 O\n0.517725 0.310376 0.010896 O\n0.789354 0.677761 0.423392 O\n0.677761 0.423392 0.789354 O\n0.423392 0.789354 0.677761 O\n0.210646 0.322239 0.576608 O\n0.322239 0.576608 0.210646 O\n0.576608 0.210646 0.322239 O\n0.902053 0.865793 0.507994 O\n0.865793 0.507994 0.902053 O\n0.507994 0.902053 0.865793 O\n0.097947 0.134207 0.492006 O\n0.134207 0.492006 0.097947 O\n0.492006 0.097947 0.134207 O\n0.454437 0.865769 0.426855 O\n0.865769 0.426855 0.454437 O\n0.426855 0.454437 0.865769 O\n0.545563 0.134231 0.573145 O\n0.134231 0.573145 0.545563 O\n0.573145 0.545563 0.134231 O\n0.616793 0.721097 0.232947 O\n0.721097 0.232947 0.616793 O\n0.232947 0.616793 0.721097 O\n0.383207 0.278903 0.767053 O\n0.278903 0.767053 0.383207 O\n0.767053 0.383207 0.278903 O\n0.598347 0.045711 0.761711 O\n0.045711 0.761711 0.598347 O\n0.761711 0.598347 0.045711 O\n0.401653 0.954289 0.238289 O\n0.954289 0.238289 0.401653 O\n0.238289 0.401653 0.954289 O\n0.765492 0.097532 0.788804 O\n0.097532 0.788804 0.765492 O\n0.788804 0.765492 0.097532 O\n0.234508 0.902468 0.211196 O\n0.902468 0.211196 0.234508 O\n0.211196 0.234508 0.902468 O\n0.986450 0.264212 0.706215 O\n0.264212 0.706215 0.986450 O\n0.706215 0.986450 0.264212 O\n0.013550 0.735788 0.293785 O\n0.735788 0.293785 0.013550 O\n0.293785 0.013550 0.735788 O\n0.935842 0.096340 0.570094 O\n0.096340 0.570094 0.935842 O\n0.570094 0.935842 0.096340 O\n0.064158 0.903660 0.429906 O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
"nsites": 194,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-H-N-O",
"density": 1.7259453402376232,
"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
"energy_per_atom": -6.256719819742268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.63564503,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9687539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
},
{
"id": "mp-735688",
"created_at": "2022-09-04T14:40:08.338824Z",
"structure_string": "H96 W8 N24 O24 F40\n1.0\n7.895768 0.000000 0.000000\n0.000000 17.906041 0.000000\n0.000000 0.000000 18.441959\nH W N O F\n96 8 24 24 40\ndirect\n0.225122 0.769462 0.339970 H\n0.774878 0.269462 0.160030 H\n0.274878 0.230538 0.839970 H\n0.725122 0.730538 0.660030 H\n0.774878 0.230538 0.660030 H\n0.225122 0.730538 0.839970 H\n0.725122 0.769462 0.160030 H\n0.274878 0.269462 0.339970 H\n0.383226 0.677160 0.272647 H\n0.616774 0.177160 0.227353 H\n0.116774 0.322840 0.772647 H\n0.883226 0.822840 0.727353 H\n0.616774 0.322840 0.727353 H\n0.383226 0.822840 0.772647 H\n0.883226 0.677160 0.227353 H\n0.116774 0.177160 0.272647 H\n0.316188 0.804404 0.267718 H\n0.683812 0.304404 0.232282 H\n0.183812 0.195596 0.767718 H\n0.816188 0.695596 0.732282 H\n0.683812 0.195596 0.732282 H\n0.316188 0.695596 0.767718 H\n0.816188 0.804404 0.232282 H\n0.183812 0.304404 0.267718 H\n0.428854 0.789355 0.341688 H\n0.571146 0.289355 0.158312 H\n0.071146 0.210645 0.841688 H\n0.928854 0.710645 0.658312 H\n0.571146 0.210645 0.658312 H\n0.428854 0.710645 0.841688 H\n0.928854 0.789355 0.158312 H\n0.071146 0.289355 0.341688 H\n0.247982 0.763518 0.080594 H\n0.752018 0.263518 0.419406 H\n0.252018 0.236482 0.580594 H\n0.747982 0.736482 0.919406 H\n0.752018 0.236482 0.919406 H\n0.247982 0.736482 0.580594 H\n0.747982 0.763518 0.419406 H\n0.252018 0.263518 0.080594 H\n0.015968 0.943755 0.047220 H\n0.984032 0.443755 0.452780 H\n0.484032 0.056245 0.547220 H\n0.515968 0.556245 0.952780 H\n0.984032 0.056245 0.952780 H\n0.015968 0.556245 0.547220 H\n0.515968 0.943755 0.452780 H\n0.484032 0.443755 0.047220 H\n0.503528 0.872166 0.127281 H\n0.496472 0.372166 0.372719 H\n0.996472 0.127834 0.627281 H\n0.003528 0.627834 0.872719 H\n0.496472 0.127834 0.872719 H\n0.503528 0.627834 0.627281 H\n0.003528 0.872166 0.372719 H\n0.996472 0.372166 0.127281 H\n0.205897 0.017128 0.868226 H\n0.794103 0.517128 0.631774 H\n0.294103 0.982872 0.368226 H\n0.705897 0.482872 0.131774 H\n0.794103 0.982872 0.131774 H\n0.205897 0.482872 0.368226 H\n0.705897 0.017128 0.631774 H\n0.294103 0.517128 0.868226 H\n0.288582 0.544426 0.301744 H\n0.711418 0.044426 0.198256 H\n0.211418 0.455574 0.801744 H\n0.788582 0.955574 0.698256 H\n0.711418 0.455574 0.698256 H\n0.288582 0.955574 0.801744 H\n0.788582 0.544426 0.198256 H\n0.211418 0.044426 0.301744 H\n0.381159 0.631711 0.193207 H\n0.618841 0.131711 0.306793 H\n0.118841 0.368289 0.693207 H\n0.881159 0.868289 0.806793 H\n0.618841 0.368289 0.806793 H\n0.381159 0.868289 0.693207 H\n0.881159 0.631711 0.306793 H\n0.118841 0.131711 0.193207 H\n0.383097 0.535006 0.381577 H\n0.616903 0.035006 0.118423 H\n0.116903 0.464994 0.881577 H\n0.883097 0.964994 0.618423 H\n0.616903 0.464994 0.618423 H\n0.383097 0.964994 0.881577 H\n0.883097 0.535006 0.118423 H\n0.116903 0.035006 0.381577 H\n0.388676 0.462786 0.324753 H\n0.611324 0.962786 0.175247 H\n0.111324 0.537214 0.824753 H\n0.888676 0.037214 0.675247 H\n0.611324 0.537214 0.675247 H\n0.388676 0.037214 0.824753 H\n0.888676 0.462786 0.175247 H\n0.111324 0.962786 0.324753 H\n0.238000 0.608538 0.010907 W\n0.762000 0.108538 0.489093 W\n0.262000 0.391462 0.510907 W\n0.738000 0.891462 0.989093 W\n0.762000 0.391462 0.989093 W\n0.238000 0.891462 0.510907 W\n0.738000 0.608538 0.489093 W\n0.262000 0.108538 0.010907 W\n0.333798 0.768144 0.309912 N\n0.666202 0.268144 0.190088 N\n0.166202 0.231856 0.809912 N\n0.833798 0.731856 0.690088 N\n0.666202 0.231856 0.690088 N\n0.333798 0.731856 0.809912 N\n0.833798 0.768144 0.190088 N\n0.166202 0.268144 0.309912 N\n0.393493 0.623261 0.248104 N\n0.606507 0.123261 0.251896 N\n0.106507 0.376739 0.748104 N\n0.893493 0.876739 0.751896 N\n0.606507 0.376739 0.751896 N\n0.393493 0.876739 0.748104 N\n0.893493 0.623261 0.251896 N\n0.106507 0.123261 0.248104 N\n0.311975 0.505992 0.343778 N\n0.688025 0.005992 0.156222 N\n0.188025 0.494008 0.843778 N\n0.811975 0.994008 0.656222 N\n0.688025 0.494008 0.656222 N\n0.311975 0.994008 0.843778 N\n0.811975 0.505992 0.156222 N\n0.188025 0.005992 0.343778 N\n0.098778 0.638826 0.941093 O\n0.901222 0.138826 0.558907 O\n0.401222 0.361174 0.441093 O\n0.598778 0.861174 0.058907 O\n0.901222 0.361174 0.058907 O\n0.098778 0.861174 0.441093 O\n0.598778 0.638826 0.558907 O\n0.401222 0.138826 0.941093 O\n0.405483 0.578165 0.940079 O\n0.594517 0.078165 0.559921 O\n0.094517 0.421835 0.440079 O\n0.905483 0.921835 0.059921 O\n0.594517 0.421835 0.059921 O\n0.405483 0.921835 0.440079 O\n0.905483 0.578165 0.559921 O\n0.094517 0.078165 0.940079 O\n0.327647 0.686933 0.053520 O\n0.672353 0.186933 0.446480 O\n0.172353 0.313067 0.553520 O\n0.827647 0.813067 0.946480 O\n0.672353 0.313067 0.946480 O\n0.327647 0.813067 0.553520 O\n0.827647 0.686933 0.446480 O\n0.172353 0.186933 0.053520 O\n0.046545 0.588943 0.075602 F\n0.953455 0.088943 0.424398 F\n0.453455 0.411057 0.575602 F\n0.546545 0.911057 0.924398 F\n0.953455 0.411057 0.924398 F\n0.046545 0.911057 0.575602 F\n0.546545 0.588943 0.424398 F\n0.453455 0.088943 0.075602 F\n0.074841 0.606612 0.247034 F\n0.925159 0.106612 0.252966 F\n0.425159 0.393388 0.747034 F\n0.574841 0.893388 0.752966 F\n0.925159 0.393388 0.752966 F\n0.074841 0.893388 0.747034 F\n0.574841 0.606612 0.252966 F\n0.425159 0.106612 0.247034 F\n0.189260 0.805652 0.102289 F\n0.810740 0.305652 0.397711 F\n0.310740 0.194348 0.602289 F\n0.689260 0.694348 0.897711 F\n0.810740 0.194348 0.897711 F\n0.189260 0.694348 0.602289 F\n0.689260 0.805652 0.397711 F\n0.310740 0.305652 0.102289 F\n0.312337 0.514826 0.058804 F\n0.687663 0.014826 0.441196 F\n0.187663 0.485174 0.558804 F\n0.812337 0.985174 0.941196 F\n0.687663 0.485174 0.941196 F\n0.312337 0.985174 0.558804 F\n0.812337 0.514826 0.441196 F\n0.187663 0.014826 0.058804 F\n0.969716 0.887969 0.322760 F\n0.030284 0.387969 0.177240 F\n0.530284 0.112031 0.822760 F\n0.469716 0.612031 0.677240 F\n0.030284 0.112031 0.677240 F\n0.969716 0.612031 0.822760 F\n0.469716 0.887969 0.177240 F\n0.530284 0.387969 0.322760 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"H",
"W",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-W",
"density": 1.940890506879866,
"density_atomic": 0.07363770129244934,
"volume": 2607.3600428872605,
"volume_molar": 8.17806728659725,
"formula_full": "H96 W8 N24 O24 F40",
"formula_reduced": "H12WN3O3F5",
"formula_anonymous": "AB3C3D5E12",
"energy": -1055.20597259,
"energy_per_atom": -5.495864440572917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -976.06997259,
"band_gap": 3.0708,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.987000Z",
"spacegroup": 61
},
{
"id": "mp-1199124",
"created_at": "2022-09-04T14:44:03.935977Z",
"structure_string": "Na4 Al8 H72 S16 N16 Cl4 O72\n1.0\n-0.000000 0.000000 11.409242\n-9.192133 9.192133 5.704621\n-9.192133 -9.192133 5.704621\nNa Al H S N Cl O\n4 8 72 16 16 4 72\ndirect\n0.125000 0.750000 0.250000 Na\n0.625000 0.750000 0.250000 Na\n0.375000 0.250000 0.750000 Na\n0.875000 0.250000 0.750000 Na\n0.427682 0.250000 0.144636 Al\n0.322318 0.855364 0.750000 Al\n0.177682 0.750000 0.644636 Al\n0.072318 0.355364 0.250000 Al\n0.572318 0.750000 0.855364 Al\n0.677682 0.144636 0.250000 Al\n0.822318 0.250000 0.355364 Al\n0.927682 0.644636 0.750000 Al\n0.894493 0.516857 0.413572 H\n0.324922 0.586428 0.483143 H\n0.911350 0.483143 0.913572 H\n0.808065 0.086428 0.516857 H\n0.105507 0.483143 0.586428 H\n0.675078 0.413572 0.516857 H\n0.088650 0.516857 0.086428 H\n0.191935 0.913572 0.483143 H\n0.394493 0.913572 0.016857 H\n0.824922 0.983143 0.086428 H\n0.411350 0.413572 0.983143 H\n0.308065 0.016857 0.586428 H\n0.605507 0.086428 0.983143 H\n0.175078 0.016857 0.913572 H\n0.588650 0.586428 0.016857 H\n0.691935 0.983143 0.413572 H\n0.906441 0.632953 0.394043 H\n0.433437 0.605957 0.367047 H\n0.039394 0.367047 0.894043 H\n0.800484 0.105957 0.632953 H\n0.093559 0.367047 0.605957 H\n0.566563 0.394043 0.632953 H\n0.960606 0.632953 0.105957 H\n0.199516 0.894043 0.367047 H\n0.406441 0.894043 0.132953 H\n0.933437 0.867047 0.105957 H\n0.539394 0.394043 0.867047 H\n0.300484 0.132953 0.605957 H\n0.593559 0.105957 0.867047 H\n0.066563 0.132953 0.894043 H\n0.460606 0.605957 0.132953 H\n0.699516 0.867047 0.394043 H\n0.750008 0.624310 0.463562 H\n0.337881 0.536438 0.375690 H\n0.874318 0.375690 0.963562 H\n0.713571 0.036438 0.624310 H\n0.249992 0.375690 0.536438 H\n0.662119 0.463562 0.624310 H\n0.125682 0.624310 0.036438 H\n0.286429 0.963562 0.375690 H\n0.250008 0.963562 0.124310 H\n0.837881 0.875690 0.036438 H\n0.374318 0.463562 0.875690 H\n0.213571 0.124310 0.536438 H\n0.749992 0.036438 0.875690 H\n0.162119 0.124310 0.963562 H\n0.625682 0.536438 0.124310 H\n0.786429 0.875690 0.463562 H\n0.871358 0.581017 0.513895 H\n0.466270 0.486105 0.418983 H\n0.952375 0.418983 0.013895 H\n0.885253 0.986105 0.581017 H\n0.128642 0.418983 0.486105 H\n0.533730 0.513895 0.581017 H\n0.047625 0.581017 0.986105 H\n0.114747 0.013895 0.418983 H\n0.371358 0.013895 0.081017 H\n0.966270 0.918983 0.986105 H\n0.452375 0.513895 0.918983 H\n0.385253 0.081017 0.486105 H\n0.628642 0.986105 0.918983 H\n0.033730 0.081017 0.013895 H\n0.547625 0.486105 0.081017 H\n0.614747 0.918983 0.513895 H\n0.250000 0.208622 0.291378 H\n0.250000 0.708622 0.791378 H\n0.958622 0.791378 0.791378 H\n0.041378 0.208622 0.208622 H\n0.750000 0.791378 0.708622 H\n0.750000 0.291378 0.208622 H\n0.458622 0.291378 0.291378 H\n0.541378 0.708622 0.708622 H\n0.262678 0.475460 0.223781 S\n0.461919 0.776219 0.524540 S\n0.238138 0.524540 0.723781 S\n0.986459 0.276219 0.475460 S\n0.737322 0.524540 0.776219 S\n0.538081 0.223781 0.475460 S\n0.761862 0.475460 0.276219 S\n0.013541 0.723781 0.524540 S\n0.762678 0.723781 0.975460 S\n0.961919 0.024540 0.276219 S\n0.738138 0.223781 0.024540 S\n0.486459 0.975460 0.776219 S\n0.237322 0.276219 0.024540 S\n0.038081 0.975460 0.723781 S\n0.261862 0.776219 0.975460 S\n0.513541 0.024540 0.223781 S\n0.855871 0.588509 0.446082 N\n0.390462 0.553918 0.411491 N\n0.944380 0.411491 0.946082 N\n0.801953 0.053918 0.588509 N\n0.144129 0.411491 0.553918 N\n0.609538 0.446082 0.588509 N\n0.055620 0.588509 0.053918 N\n0.198047 0.946082 0.411491 N\n0.355871 0.946082 0.088509 N\n0.890462 0.911491 0.053918 N\n0.444380 0.446082 0.911491 N\n0.301953 0.088509 0.553918 N\n0.644129 0.053918 0.911491 N\n0.109538 0.088509 0.946082 N\n0.555620 0.553918 0.088509 N\n0.698047 0.911491 0.446082 N\n0.875000 0.750000 0.250000 Cl\n0.375000 0.750000 0.250000 Cl\n0.125000 0.250000 0.750000 Cl\n0.625000 0.250000 0.750000 Cl\n0.372798 0.397910 0.138772 O\n0.409480 0.861228 0.602090 O\n0.270708 0.602090 0.638772 O\n0.011570 0.361228 0.397910 O\n0.627202 0.602090 0.861228 O\n0.590520 0.138772 0.397910 O\n0.729292 0.397910 0.361228 O\n0.988430 0.638772 0.602090 O\n0.872798 0.638772 0.897910 O\n0.909480 0.102090 0.361228 O\n0.770708 0.138772 0.102090 O\n0.511570 0.897910 0.861228 O\n0.127202 0.361228 0.102090 O\n0.090520 0.897910 0.638772 O\n0.229292 0.861228 0.897910 O\n0.488430 0.102090 0.138772 O\n0.294397 0.448374 0.317779 O\n0.560550 0.682221 0.551626 O\n0.242771 0.551626 0.817779 O\n0.112176 0.182221 0.448374 O\n0.705603 0.551626 0.682221 O\n0.439450 0.317779 0.448374 O\n0.757229 0.448374 0.182221 O\n0.887824 0.817779 0.551626 O\n0.794397 0.817779 0.948374 O\n0.060550 0.051626 0.182221 O\n0.742771 0.317779 0.051626 O\n0.612176 0.948374 0.682221 O\n0.205603 0.182221 0.051626 O\n0.939450 0.948374 0.817779 O\n0.257229 0.682221 0.948374 O\n0.387824 0.051626 0.317779 O\n0.125832 0.469714 0.243229 O\n0.338775 0.756771 0.530286 O\n0.095546 0.530286 0.743229 O\n0.869061 0.256771 0.469714 O\n0.874168 0.530286 0.756771 O\n0.661225 0.243229 0.469714 O\n0.904454 0.469714 0.256771 O\n0.130939 0.743229 0.530286 O\n0.625832 0.743229 0.969714 O\n0.838775 0.030286 0.256771 O\n0.595546 0.243229 0.030286 O\n0.369061 0.969714 0.756771 O\n0.374168 0.256771 0.030286 O\n0.161225 0.969714 0.743229 O\n0.404454 0.756771 0.969714 O\n0.630939 0.030286 0.243229 O\n0.259855 0.577279 0.183290 O\n0.520424 0.816710 0.422721 O\n0.337134 0.422721 0.683290 O\n0.943145 0.316710 0.577279 O\n0.740145 0.422721 0.816710 O\n0.479576 0.183290 0.577279 O\n0.662866 0.577279 0.316710 O\n0.056855 0.683290 0.422721 O\n0.759855 0.683290 0.077279 O\n0.020424 0.922721 0.316710 O\n0.837134 0.183290 0.922721 O\n0.443145 0.077279 0.816710 O\n0.240145 0.316710 0.922721 O\n0.979576 0.077279 0.683290 O\n0.162866 0.816710 0.077279 O\n0.556855 0.922721 0.183290 O\n0.250000 0.261863 0.238137 O\n0.250000 0.761863 0.738137 O\n0.011863 0.738137 0.738137 O\n0.988137 0.261863 0.261863 O\n0.750000 0.738137 0.761863 O\n0.750000 0.238137 0.261863 O\n0.511863 0.238137 0.238137 O\n0.488137 0.761863 0.761863 O\n",
"nsites": 192,
"nelements": 7,
"elements": [
"Na",
"Al",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-N-Na-O-S",
"density": 2.0767335962899813,
"density_atomic": 0.09958222876789767,
"volume": 1928.0548585381234,
"volume_molar": 6.047405078707535,
"formula_full": "Na4 Al8 H72 S16 N16 Cl4 O72",
"formula_reduced": "NaAl2H18S4N4ClO18",
"formula_anonymous": "ABC2D4E4F18G18",
"energy": -1135.0134415599998,
"energy_per_atom": -5.911528341458332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.31744156,
"band_gap": 5.0684000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.495000Z",
"spacegroup": 142
},
{
"id": "mp-1194951",
"created_at": "2022-09-04T14:46:11.702108Z",
"structure_string": "Y8 B24 H144 N16\n1.0\n7.735178 -0.000000 0.000000\n-0.000000 12.263657 0.000000\n0.000000 0.000000 19.786127\nY B H N\n8 24 144 16\ndirect\n0.532708 0.407508 0.354366 Y\n0.032708 0.092492 0.645634 Y\n0.467292 0.907508 0.145634 Y\n0.967292 0.592492 0.854366 Y\n0.467292 0.592492 0.645634 Y\n0.967292 0.907508 0.354366 Y\n0.532708 0.092492 0.854366 Y\n0.032708 0.407508 0.145634 Y\n0.206125 0.600888 0.746706 B\n0.706125 0.899112 0.253294 B\n0.793875 0.100888 0.753294 B\n0.293875 0.399112 0.246706 B\n0.793875 0.399112 0.253294 B\n0.293875 0.100888 0.746706 B\n0.206125 0.899112 0.246706 B\n0.706125 0.600888 0.753294 B\n0.239080 0.617353 0.553852 B\n0.739080 0.882647 0.446148 B\n0.760920 0.117353 0.946148 B\n0.260920 0.382647 0.053852 B\n0.760920 0.382647 0.446148 B\n0.260920 0.117353 0.553852 B\n0.239080 0.882647 0.053852 B\n0.739080 0.617353 0.946148 B\n0.471798 0.612155 0.357041 B\n0.971798 0.887845 0.642959 B\n0.528202 0.112155 0.142959 B\n0.028202 0.387845 0.857041 B\n0.528202 0.387845 0.642959 B\n0.028202 0.112155 0.357041 B\n0.471798 0.887845 0.857041 B\n0.971798 0.612155 0.142959 B\n0.848125 0.316205 0.655359 H\n0.348125 0.183795 0.344641 H\n0.151875 0.816205 0.844641 H\n0.651875 0.683795 0.155359 H\n0.151875 0.683795 0.344641 H\n0.651875 0.816205 0.655359 H\n0.848125 0.183795 0.155359 H\n0.348125 0.316205 0.844641 H\n0.053002 0.344918 0.643336 H\n0.553002 0.155082 0.356664 H\n0.946998 0.844918 0.856664 H\n0.446998 0.655082 0.143336 H\n0.946998 0.655082 0.356664 H\n0.446998 0.844918 0.643336 H\n0.053002 0.155082 0.143336 H\n0.553002 0.344918 0.856664 H\n0.984199 0.310874 0.718334 H\n0.484199 0.189126 0.281666 H\n0.015801 0.810874 0.781666 H\n0.515801 0.689126 0.218334 H\n0.015801 0.689126 0.281666 H\n0.515801 0.810874 0.718334 H\n0.984199 0.189126 0.218334 H\n0.484199 0.310874 0.781666 H\n0.163994 0.794663 0.472547 H\n0.663994 0.705337 0.527453 H\n0.836006 0.294663 0.027453 H\n0.336006 0.205337 0.972547 H\n0.836006 0.205337 0.527453 H\n0.336006 0.294663 0.472547 H\n0.163994 0.705337 0.972547 H\n0.663994 0.794663 0.027453 H\n0.207993 0.924844 0.475549 H\n0.707993 0.575156 0.524451 H\n0.792007 0.424844 0.024451 H\n0.292007 0.075156 0.975549 H\n0.792007 0.075156 0.524451 H\n0.292007 0.424844 0.475549 H\n0.207993 0.575156 0.975549 H\n0.707993 0.924844 0.024451 H\n0.313518 0.845202 0.423615 H\n0.813518 0.654798 0.576385 H\n0.686482 0.345202 0.076385 H\n0.186482 0.154798 0.923615 H\n0.686482 0.154798 0.576385 H\n0.186482 0.345202 0.423615 H\n0.313518 0.654798 0.923615 H\n0.813518 0.845202 0.076385 H\n0.048779 0.602230 0.738862 H\n0.548779 0.897770 0.261138 H\n0.951221 0.102230 0.761138 H\n0.451221 0.397770 0.238862 H\n0.951221 0.397770 0.261138 H\n0.451221 0.102230 0.738862 H\n0.048779 0.897770 0.238862 H\n0.548779 0.602230 0.761138 H\n0.261450 0.516212 0.721869 H\n0.761450 0.983788 0.278131 H\n0.738550 0.016212 0.778131 H\n0.238550 0.483788 0.221869 H\n0.738550 0.483788 0.278131 H\n0.238550 0.016212 0.721869 H\n0.261450 0.983788 0.221869 H\n0.761450 0.516212 0.778131 H\n0.248020 0.602582 0.806608 H\n0.748020 0.897418 0.193392 H\n0.751980 0.102582 0.693392 H\n0.251980 0.397418 0.306608 H\n0.751980 0.397418 0.193392 H\n0.251980 0.102582 0.806608 H\n0.248020 0.897418 0.306608 H\n0.748020 0.602582 0.693392 H\n0.264223 0.682812 0.719108 H\n0.764223 0.817188 0.280892 H\n0.735777 0.182812 0.780892 H\n0.235777 0.317188 0.219108 H\n0.735777 0.317188 0.280892 H\n0.235777 0.182812 0.719108 H\n0.264223 0.817188 0.219108 H\n0.764223 0.682812 0.780892 H\n0.360898 0.561309 0.533228 H\n0.860898 0.938691 0.466772 H\n0.639102 0.061309 0.966772 H\n0.139102 0.438691 0.033228 H\n0.639102 0.438691 0.466772 H\n0.139102 0.061309 0.533228 H\n0.360898 0.938691 0.033228 H\n0.860898 0.561309 0.966772 H\n0.180111 0.572021 0.604588 H\n0.680111 0.927979 0.395412 H\n0.819889 0.072021 0.895412 H\n0.319889 0.427979 0.104588 H\n0.819889 0.427979 0.395412 H\n0.319889 0.072021 0.604588 H\n0.180111 0.927979 0.104588 H\n0.680111 0.572021 0.895412 H\n0.129015 0.628388 0.510934 H\n0.629015 0.871612 0.489066 H\n0.870985 0.128388 0.989066 H\n0.370985 0.371612 0.010934 H\n0.870985 0.371612 0.489066 H\n0.370985 0.128388 0.510934 H\n0.129015 0.871612 0.010934 H\n0.629015 0.628388 0.989066 H\n0.299972 0.705840 0.571791 H\n0.799972 0.794160 0.428209 H\n0.700028 0.205840 0.928209 H\n0.200028 0.294160 0.071791 H\n0.700028 0.294160 0.428209 H\n0.200028 0.205840 0.571791 H\n0.299972 0.794160 0.071791 H\n0.799972 0.705840 0.928209 H\n0.614692 0.594815 0.382289 H\n0.114692 0.905185 0.617711 H\n0.385308 0.094815 0.117711 H\n0.885308 0.405185 0.882289 H\n0.385308 0.405185 0.617711 H\n0.885308 0.094815 0.382289 H\n0.614692 0.905185 0.882289 H\n0.114692 0.594815 0.117711 H\n0.437516 0.708231 0.356934 H\n0.937516 0.791769 0.643066 H\n0.562484 0.208231 0.143066 H\n0.062484 0.291769 0.856934 H\n0.562484 0.291769 0.643066 H\n0.062484 0.208231 0.356934 H\n0.437516 0.791769 0.856934 H\n0.937516 0.708231 0.143066 H\n0.363746 0.558939 0.389210 H\n0.863746 0.941061 0.610790 H\n0.636254 0.058939 0.110790 H\n0.136254 0.441061 0.889210 H\n0.636254 0.441061 0.610790 H\n0.136254 0.058939 0.389210 H\n0.363746 0.941061 0.889210 H\n0.863746 0.558939 0.110790 H\n0.472976 0.575185 0.299047 H\n0.972976 0.924815 0.700953 H\n0.527024 0.075185 0.200953 H\n0.027024 0.424815 0.799047 H\n0.527024 0.424815 0.700953 H\n0.027024 0.075185 0.299047 H\n0.472976 0.924815 0.799047 H\n0.972976 0.575185 0.200953 H\n0.971092 0.292581 0.668047 N\n0.471092 0.207419 0.331953 N\n0.028908 0.792581 0.831953 N\n0.528908 0.707419 0.168047 N\n0.028908 0.707419 0.331953 N\n0.528908 0.792581 0.668047 N\n0.971092 0.207419 0.168047 N\n0.471092 0.292581 0.831953 N\n0.192669 0.860704 0.442827 N\n0.692669 0.639296 0.557173 N\n0.807331 0.360704 0.057173 N\n0.307331 0.139296 0.942827 N\n0.807331 0.139296 0.557173 N\n0.307331 0.360704 0.442827 N\n0.192669 0.639296 0.942827 N\n0.692669 0.860704 0.057173 N\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Y",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Y",
"density": 1.1854691940074118,
"density_atomic": 0.10229399243581995,
"volume": 1876.9430679955356,
"volume_molar": 5.887091330195504,
"formula_full": "Y8 B24 H144 N16",
"formula_reduced": "YB3(H9N)2",
"formula_anonymous": "AB2C3D18",
"energy": -903.91283211,
"energy_per_atom": -4.7078793339062495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -898.13683211,
"band_gap": 5.3108,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.115000Z",
"spacegroup": 61
},
{
"id": "mp-729028",
"created_at": "2022-09-04T14:47:57.014159Z",
"structure_string": "K4 Cr4 H96 S8 O80\n1.0\n12.139226 0.000000 0.000000\n0.000000 12.139226 0.000000\n0.000000 0.000000 12.139226\nK Cr H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.557870 0.701413 0.016001 H\n0.442130 0.201413 0.483999 H\n0.942130 0.298587 0.516001 H\n0.057870 0.798587 0.983999 H\n0.016001 0.557870 0.701413 H\n0.483999 0.442130 0.201413 H\n0.516001 0.942130 0.298587 H\n0.983999 0.057870 0.798587 H\n0.701413 0.016001 0.557870 H\n0.201413 0.483999 0.442130 H\n0.298587 0.516001 0.942130 H\n0.798587 0.983999 0.057870 H\n0.442130 0.298587 0.983999 H\n0.557870 0.798587 0.516001 H\n0.057870 0.701413 0.483999 H\n0.942130 0.201413 0.016001 H\n0.983999 0.442130 0.298587 H\n0.516001 0.557870 0.798587 H\n0.483999 0.057870 0.701413 H\n0.016001 0.942130 0.201413 H\n0.298587 0.983999 0.442130 H\n0.798587 0.516001 0.557870 H\n0.701413 0.483999 0.057870 H\n0.201413 0.016001 0.942130 H\n0.425325 0.712534 0.014793 H\n0.574675 0.212534 0.485207 H\n0.074675 0.287466 0.514793 H\n0.925325 0.787466 0.985207 H\n0.014793 0.425325 0.712534 H\n0.485207 0.574675 0.212534 H\n0.514793 0.074675 0.287466 H\n0.985207 0.925325 0.787466 H\n0.712534 0.014793 0.425325 H\n0.212534 0.485207 0.574675 H\n0.287466 0.514793 0.074675 H\n0.787466 0.985207 0.925325 H\n0.574675 0.287466 0.985207 H\n0.425325 0.787466 0.514793 H\n0.925325 0.712534 0.485207 H\n0.074675 0.212534 0.014793 H\n0.985207 0.574675 0.287466 H\n0.514793 0.425325 0.787466 H\n0.485207 0.925325 0.712534 H\n0.014793 0.074675 0.212534 H\n0.287466 0.985207 0.574675 H\n0.787466 0.514793 0.425325 H\n0.712534 0.485207 0.925325 H\n0.212534 0.014793 0.074675 H\n0.204844 0.624521 0.185850 H\n0.795156 0.124521 0.314150 H\n0.295156 0.375479 0.685850 H\n0.704844 0.875479 0.814150 H\n0.185850 0.204844 0.624521 H\n0.314150 0.795156 0.124521 H\n0.685850 0.295156 0.375479 H\n0.814150 0.704844 0.875479 H\n0.624521 0.185850 0.204844 H\n0.124521 0.314150 0.795156 H\n0.375479 0.685850 0.295156 H\n0.875479 0.814150 0.704844 H\n0.795156 0.375479 0.814150 H\n0.204844 0.875479 0.685850 H\n0.704844 0.624521 0.314150 H\n0.295156 0.124521 0.185850 H\n0.814150 0.795156 0.375479 H\n0.685850 0.204844 0.875479 H\n0.314150 0.704844 0.624521 H\n0.185850 0.295156 0.124521 H\n0.375479 0.814150 0.795156 H\n0.875479 0.685850 0.204844 H\n0.624521 0.314150 0.704844 H\n0.124521 0.185850 0.295156 H\n0.201004 0.500338 0.218262 H\n0.798996 0.000338 0.281738 H\n0.298996 0.499662 0.718262 H\n0.701004 0.999662 0.781738 H\n0.218262 0.201004 0.500338 H\n0.281738 0.798996 0.000338 H\n0.718262 0.298996 0.499662 H\n0.781738 0.701004 0.999662 H\n0.500338 0.218262 0.201004 H\n0.000338 0.281738 0.798996 H\n0.499662 0.718262 0.298996 H\n0.999662 0.781738 0.701004 H\n0.798996 0.499662 0.781738 H\n0.201004 0.999662 0.718262 H\n0.701004 0.500338 0.281738 H\n0.298996 0.000338 0.218262 H\n0.781738 0.798996 0.499662 H\n0.718262 0.201004 0.999662 H\n0.281738 0.701004 0.500338 H\n0.218262 0.298996 0.000338 H\n0.499662 0.781738 0.798996 H\n0.999662 0.718262 0.201004 H\n0.500338 0.281738 0.701004 H\n0.000338 0.218262 0.298996 H\n0.180393 0.819607 0.319607 S\n0.819607 0.319607 0.180393 S\n0.319607 0.180393 0.819607 S\n0.680393 0.680393 0.680393 S\n0.819607 0.180393 0.680393 S\n0.180393 0.680393 0.819607 S\n0.680393 0.819607 0.180393 S\n0.319607 0.319607 0.319607 S\n0.251990 0.748010 0.248010 O\n0.748010 0.248010 0.251990 O\n0.248010 0.251990 0.748010 O\n0.751990 0.751990 0.751990 O\n0.748010 0.251990 0.751990 O\n0.251990 0.751990 0.748010 O\n0.751990 0.748010 0.251990 O\n0.248010 0.248010 0.248010 O\n0.070042 0.831905 0.266996 O\n0.929958 0.331905 0.233004 O\n0.429958 0.168095 0.766996 O\n0.570042 0.668095 0.733004 O\n0.266996 0.070042 0.831905 O\n0.233004 0.929958 0.331905 O\n0.766996 0.429958 0.168095 O\n0.733004 0.570042 0.668095 O\n0.831905 0.266996 0.070042 O\n0.331905 0.233004 0.929958 O\n0.168095 0.766996 0.429958 O\n0.668095 0.733004 0.570042 O\n0.929958 0.168095 0.733004 O\n0.070042 0.668095 0.766996 O\n0.570042 0.831905 0.233004 O\n0.429958 0.331905 0.266996 O\n0.733004 0.929958 0.168095 O\n0.766996 0.070042 0.668095 O\n0.233004 0.570042 0.831905 O\n0.266996 0.429958 0.331905 O\n0.168095 0.733004 0.929958 O\n0.668095 0.766996 0.070042 O\n0.831905 0.233004 0.570042 O\n0.331905 0.266996 0.429958 O\n0.335541 0.488238 0.010308 O\n0.664459 0.988238 0.489692 O\n0.164459 0.511762 0.510308 O\n0.835541 0.011762 0.989692 O\n0.010308 0.335541 0.488238 O\n0.489692 0.664459 0.988238 O\n0.510308 0.164459 0.511762 O\n0.989692 0.835541 0.011762 O\n0.488238 0.010308 0.335541 O\n0.988238 0.489692 0.664459 O\n0.511762 0.510308 0.164459 O\n0.011762 0.989692 0.835541 O\n0.664459 0.511762 0.989692 O\n0.335541 0.011762 0.510308 O\n0.835541 0.488238 0.489692 O\n0.164459 0.988238 0.010308 O\n0.989692 0.664459 0.511762 O\n0.510308 0.335541 0.011762 O\n0.489692 0.835541 0.488238 O\n0.010308 0.164459 0.988238 O\n0.511762 0.989692 0.664459 O\n0.011762 0.510308 0.335541 O\n0.488238 0.489692 0.835541 O\n0.988238 0.010308 0.164459 O\n0.191593 0.549994 0.154298 O\n0.808407 0.049994 0.345702 O\n0.308407 0.450006 0.654298 O\n0.691593 0.950006 0.845702 O\n0.154298 0.191593 0.549994 O\n0.345702 0.808407 0.049994 O\n0.654298 0.308407 0.450006 O\n0.845702 0.691593 0.950006 O\n0.549994 0.154298 0.191593 O\n0.049994 0.345702 0.808407 O\n0.450006 0.654298 0.308407 O\n0.950006 0.845702 0.691593 O\n0.808407 0.450006 0.845702 O\n0.191593 0.950006 0.654298 O\n0.691593 0.549994 0.345702 O\n0.308407 0.049994 0.154298 O\n0.845702 0.808407 0.450006 O\n0.654298 0.191593 0.950006 O\n0.345702 0.691593 0.549994 O\n0.154298 0.308407 0.049994 O\n0.450006 0.845702 0.808407 O\n0.950006 0.654298 0.191593 O\n0.549994 0.345702 0.691593 O\n0.049994 0.154298 0.308407 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"K",
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-K-O-S",
"density": 1.8543307927882269,
"density_atomic": 0.10733175681905148,
"volume": 1788.8461503866845,
"volume_molar": 5.610772560214971,
"formula_full": "K4 Cr4 H96 S8 O80",
"formula_reduced": "KCrH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1081.07011047,
"energy_per_atom": -5.63057349203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.11411047,
"band_gap": 4.8217,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.99804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.304000Z",
"spacegroup": 205
},
{
"id": "mp-707571",
"created_at": "2022-09-04T14:41:56.859587Z",
"structure_string": "Na24 Si8 H88 O72\n1.0\n10.982417 0.000000 0.000000\n0.000000 11.897651 0.000000\n0.000000 0.000000 13.013596\nNa Si H O\n24 8 88 72\ndirect\n0.636749 0.826840 0.130055 Na\n0.863251 0.326840 0.869945 Na\n0.136749 0.173160 0.369945 Na\n0.363251 0.673160 0.630055 Na\n0.363251 0.173160 0.869945 Na\n0.136749 0.673160 0.130055 Na\n0.863251 0.826840 0.630055 Na\n0.636749 0.326840 0.369945 Na\n0.606640 0.682814 0.917371 Na\n0.893360 0.182814 0.082629 Na\n0.106640 0.317186 0.582629 Na\n0.393360 0.817186 0.417371 Na\n0.393360 0.317186 0.082629 Na\n0.106640 0.817186 0.917371 Na\n0.893360 0.682814 0.417371 Na\n0.606640 0.182814 0.582629 Na\n0.379007 0.842570 0.812370 Na\n0.120993 0.342570 0.187630 Na\n0.879007 0.157430 0.687630 Na\n0.620993 0.657430 0.312370 Na\n0.620993 0.157430 0.187630 Na\n0.879007 0.657430 0.812370 Na\n0.120993 0.842570 0.312370 Na\n0.379007 0.342570 0.687630 Na\n0.622329 0.975566 0.870901 Si\n0.877671 0.475566 0.129099 Si\n0.122329 0.024434 0.629099 Si\n0.377671 0.524434 0.370901 Si\n0.377671 0.024434 0.129099 Si\n0.122329 0.524434 0.870901 Si\n0.877671 0.975566 0.370901 Si\n0.622329 0.475566 0.629099 Si\n0.508733 0.922814 0.276827 H\n0.991267 0.422814 0.723173 H\n0.008733 0.077186 0.223173 H\n0.491267 0.577186 0.776827 H\n0.491267 0.077186 0.723173 H\n0.008733 0.577186 0.276827 H\n0.991267 0.922814 0.776827 H\n0.508733 0.422814 0.223173 H\n0.631554 0.907491 0.343655 H\n0.868446 0.407491 0.656345 H\n0.131554 0.092509 0.156345 H\n0.368446 0.592509 0.843655 H\n0.368446 0.092509 0.656345 H\n0.131554 0.592509 0.343655 H\n0.868446 0.907491 0.843655 H\n0.631554 0.407491 0.156345 H\n0.656688 0.811147 0.743352 H\n0.843312 0.311147 0.256648 H\n0.156688 0.188853 0.756648 H\n0.343312 0.688853 0.243352 H\n0.343312 0.188853 0.256648 H\n0.156688 0.688853 0.743352 H\n0.843312 0.811147 0.243352 H\n0.656688 0.311147 0.756648 H\n0.646772 0.689584 0.688458 H\n0.853228 0.189584 0.311542 H\n0.146772 0.310416 0.811542 H\n0.353228 0.810416 0.188458 H\n0.353228 0.310416 0.311542 H\n0.146772 0.810416 0.688458 H\n0.853228 0.689584 0.188458 H\n0.646772 0.189584 0.811542 H\n0.697984 0.829408 0.463384 H\n0.802016 0.329408 0.536616 H\n0.197984 0.170592 0.036616 H\n0.302016 0.670592 0.963384 H\n0.302016 0.170592 0.536616 H\n0.197984 0.670592 0.463384 H\n0.802016 0.829408 0.963384 H\n0.697984 0.329408 0.036616 H\n0.650042 0.716276 0.526457 H\n0.849958 0.216276 0.473543 H\n0.150042 0.283724 0.973543 H\n0.349958 0.783724 0.026457 H\n0.349958 0.283724 0.473543 H\n0.150042 0.783724 0.526457 H\n0.849958 0.716276 0.026457 H\n0.650042 0.216276 0.973543 H\n0.810223 0.983916 0.162972 H\n0.689777 0.483916 0.837028 H\n0.310223 0.016084 0.337028 H\n0.189777 0.516084 0.662972 H\n0.189777 0.016084 0.837028 H\n0.310223 0.516084 0.162972 H\n0.689777 0.983916 0.662972 H\n0.810223 0.483916 0.337028 H\n0.761031 0.993562 0.041798 H\n0.738969 0.493562 0.958202 H\n0.261031 0.006438 0.458202 H\n0.238969 0.506438 0.541798 H\n0.238969 0.006438 0.958202 H\n0.261031 0.506438 0.041798 H\n0.738969 0.993562 0.541798 H\n0.761031 0.493562 0.458202 H\n0.363695 0.928272 0.602844 H\n0.136305 0.428272 0.397156 H\n0.863695 0.071728 0.897156 H\n0.636305 0.571728 0.102844 H\n0.636305 0.071728 0.397156 H\n0.863695 0.571728 0.602844 H\n0.136305 0.928272 0.102844 H\n0.363695 0.428272 0.897156 H\n0.495914 0.896794 0.648025 H\n0.004086 0.396794 0.351975 H\n0.995914 0.103206 0.851975 H\n0.504086 0.603206 0.148025 H\n0.504086 0.103206 0.351975 H\n0.995914 0.603206 0.648025 H\n0.004086 0.896794 0.148025 H\n0.495914 0.396794 0.851975 H\n0.496511 0.893726 0.001342 H\n0.003489 0.393726 0.998658 H\n0.996511 0.106274 0.498658 H\n0.503489 0.606274 0.501342 H\n0.503489 0.106274 0.998658 H\n0.996511 0.606274 0.001342 H\n0.003489 0.893726 0.501342 H\n0.496511 0.393726 0.498658 H\n0.542801 0.875377 0.934006 O\n0.957199 0.375377 0.065994 O\n0.042801 0.124623 0.565994 O\n0.457199 0.624623 0.434006 O\n0.457199 0.124623 0.065994 O\n0.042801 0.624623 0.934006 O\n0.957199 0.875377 0.434006 O\n0.542801 0.375377 0.565994 O\n0.766312 0.965570 0.907946 O\n0.733688 0.465570 0.092054 O\n0.266312 0.034430 0.592054 O\n0.233688 0.534430 0.407946 O\n0.233688 0.034430 0.092054 O\n0.266312 0.534430 0.907946 O\n0.733688 0.965570 0.407946 O\n0.766312 0.465570 0.592054 O\n0.567670 0.100651 0.895781 O\n0.932330 0.600651 0.104219 O\n0.067670 0.899349 0.604219 O\n0.432330 0.399349 0.395781 O\n0.432330 0.899349 0.104219 O\n0.067670 0.399349 0.895781 O\n0.932330 0.100651 0.395781 O\n0.567670 0.600651 0.604219 O\n0.598974 0.941087 0.749527 O\n0.901026 0.441087 0.250473 O\n0.098974 0.058913 0.750473 O\n0.401026 0.558913 0.249527 O\n0.401026 0.058913 0.250473 O\n0.098974 0.558913 0.749527 O\n0.901026 0.941087 0.249527 O\n0.598974 0.441087 0.750473 O\n0.562031 0.864813 0.308086 O\n0.937969 0.364813 0.691914 O\n0.062031 0.135187 0.191914 O\n0.437969 0.635187 0.808086 O\n0.437969 0.135187 0.691914 O\n0.062031 0.635187 0.308086 O\n0.937969 0.864813 0.808086 O\n0.562031 0.364813 0.191914 O\n0.695757 0.734266 0.739245 O\n0.804243 0.234266 0.260755 O\n0.195757 0.265734 0.760755 O\n0.304243 0.765734 0.239245 O\n0.304243 0.265734 0.260755 O\n0.195757 0.765734 0.739245 O\n0.804243 0.734266 0.239245 O\n0.695757 0.234266 0.760755 O\n0.716683 0.752204 0.487126 O\n0.783317 0.252204 0.512874 O\n0.216683 0.247796 0.012874 O\n0.283317 0.747796 0.987126 O\n0.283317 0.247796 0.512874 O\n0.216683 0.747796 0.487126 O\n0.783317 0.752204 0.987126 O\n0.716683 0.252204 0.012874 O\n0.744151 0.013828 0.115016 O\n0.755849 0.513828 0.884984 O\n0.244151 0.986172 0.384984 O\n0.255849 0.486172 0.615016 O\n0.255849 0.986172 0.884984 O\n0.244151 0.486172 0.115016 O\n0.755849 0.013828 0.615016 O\n0.744151 0.513828 0.384984 O\n0.426240 0.865631 0.608341 O\n0.073760 0.365631 0.391659 O\n0.926240 0.134369 0.891659 O\n0.573760 0.634369 0.108341 O\n0.573760 0.134369 0.391659 O\n0.926240 0.634369 0.608341 O\n0.073760 0.865631 0.108341 O\n0.426240 0.365631 0.891659 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 1.9697846825947953,
"density_atomic": 0.11291320981522004,
"volume": 1700.4210606908061,
"volume_molar": 5.333424468098197,
"formula_full": "Na24 Si8 H88 O72",
"formula_reduced": "Na3SiH11O9",
"formula_anonymous": "AB3C9D11",
"energy": -1049.8355149,
"energy_per_atom": -5.467893306770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1000.3715149,
"band_gap": 4.1942,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0119672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.350000Z",
"spacegroup": 61
},
{
"id": "mp-1205256",
"created_at": "2022-09-04T14:45:59.795194Z",
"structure_string": "Na16 Nd8 N40 O128\n1.0\n0.000000 0.000000 8.068237\n15.198640 0.067960 0.000000\n-0.180297 21.406107 0.000000\nNa Nd N O\n16 8 40 128\ndirect\n0.330080 0.658724 0.127239 Na\n0.330080 0.841276 0.872761 Na\n0.669920 0.341276 0.872761 Na\n0.669920 0.158724 0.127239 Na\n0.186556 0.539395 0.369792 Na\n0.186556 0.960605 0.630208 Na\n0.813444 0.460605 0.630208 Na\n0.813444 0.039395 0.369792 Na\n0.325630 0.881762 0.392153 Na\n0.325630 0.618238 0.607847 Na\n0.674370 0.118238 0.607847 Na\n0.674370 0.381762 0.392153 Na\n0.234093 0.966154 0.118815 Na\n0.234093 0.533846 0.881185 Na\n0.765907 0.033846 0.881185 Na\n0.765907 0.466154 0.118815 Na\n0.823173 0.750000 0.000000 Nd\n0.176827 0.250000 0.000000 Nd\n0.851074 0.750000 0.500000 Nd\n0.148926 0.250000 0.500000 Nd\n0.830009 0.754286 0.249026 Nd\n0.830009 0.745714 0.750974 Nd\n0.169991 0.245714 0.750974 Nd\n0.169991 0.254286 0.249026 Nd\n0.510045 0.814681 0.180692 N\n0.510045 0.685319 0.819308 N\n0.489955 0.185319 0.819308 N\n0.489955 0.314681 0.180692 N\n0.155274 0.709137 0.422853 N\n0.155274 0.790863 0.577147 N\n0.844726 0.290863 0.577147 N\n0.844726 0.209137 0.422853 N\n0.520269 0.871251 0.004304 N\n0.520269 0.628749 0.995696 N\n0.479731 0.128749 0.995696 N\n0.479731 0.371251 0.004304 N\n0.016386 0.609180 0.070618 N\n0.016386 0.890820 0.929382 N\n0.983614 0.390820 0.929382 N\n0.983614 0.109180 0.070618 N\n0.705291 0.565886 0.246959 N\n0.705291 0.934114 0.753041 N\n0.294709 0.434114 0.753041 N\n0.294709 0.065886 0.246959 N\n0.141333 0.642899 0.249334 N\n0.141333 0.857101 0.750666 N\n0.858667 0.357101 0.750666 N\n0.858667 0.142899 0.249334 N\n0.016689 0.601678 0.679553 N\n0.016689 0.898322 0.320447 N\n0.983311 0.398322 0.320447 N\n0.983311 0.101678 0.679553 N\n0.649302 0.782942 0.378688 N\n0.649302 0.717058 0.621312 N\n0.350698 0.217058 0.621312 N\n0.350698 0.282942 0.378688 N\n0.742656 0.945277 0.503907 N\n0.742656 0.554723 0.496093 N\n0.257344 0.054723 0.496093 N\n0.257344 0.445277 0.503907 N\n0.950528 0.836470 0.124595 N\n0.950528 0.663530 0.875405 N\n0.049472 0.163530 0.875405 N\n0.049472 0.336470 0.124595 N\n0.503170 0.006961 0.369072 O\n0.503170 0.493039 0.630928 O\n0.496830 0.993039 0.630928 O\n0.496830 0.506961 0.369072 O\n0.522289 0.011669 0.128825 O\n0.522289 0.488331 0.871175 O\n0.477711 0.988331 0.871175 O\n0.477711 0.511669 0.128825 O\n0.610038 0.874677 0.197957 O\n0.610038 0.625323 0.802043 O\n0.389962 0.125323 0.802043 O\n0.389962 0.374677 0.197957 O\n0.549476 0.734938 0.195067 O\n0.549476 0.765062 0.804933 O\n0.450524 0.265062 0.804933 O\n0.450524 0.234938 0.195067 O\n0.380639 0.828807 0.150942 O\n0.380639 0.671193 0.849058 O\n0.619361 0.171193 0.849058 O\n0.619361 0.328807 0.150942 O\n0.048979 0.650150 0.436977 O\n0.048979 0.849850 0.563023 O\n0.951021 0.349850 0.563023 O\n0.951021 0.150150 0.436977 O\n0.282602 0.691393 0.393051 O\n0.282602 0.808607 0.606949 O\n0.717398 0.308607 0.606949 O\n0.717398 0.191393 0.393051 O\n0.122860 0.788212 0.440883 O\n0.122860 0.711788 0.559117 O\n0.877140 0.211788 0.559117 O\n0.877140 0.288212 0.440883 O\n0.548684 0.823135 0.955431 O\n0.548684 0.676865 0.044569 O\n0.451316 0.176865 0.044569 O\n0.451316 0.323135 0.955431 O\n0.630232 0.868349 0.047225 O\n0.630232 0.631651 0.952775 O\n0.369768 0.131651 0.952775 O\n0.369768 0.368349 0.047225 O\n0.393563 0.916545 0.008544 O\n0.393563 0.583455 0.991456 O\n0.606437 0.083455 0.991456 O\n0.606437 0.416545 0.008544 O\n0.865630 0.597475 0.053280 O\n0.865630 0.902525 0.946720 O\n0.134370 0.402525 0.946720 O\n0.134370 0.097475 0.053280 O\n0.090685 0.554159 0.102659 O\n0.090685 0.945841 0.897341 O\n0.909315 0.445841 0.897341 O\n0.909315 0.054159 0.102659 O\n0.085551 0.681502 0.054044 O\n0.085551 0.818498 0.945956 O\n0.914449 0.318498 0.945956 O\n0.914449 0.181502 0.054044 O\n0.785349 0.599683 0.200535 O\n0.785349 0.900317 0.799465 O\n0.214651 0.400317 0.799465 O\n0.214651 0.099683 0.200535 O\n0.675930 0.617027 0.293154 O\n0.675930 0.882973 0.706846 O\n0.324070 0.382973 0.706846 O\n0.324070 0.117027 0.293154 O\n0.339007 0.987993 0.245825 O\n0.339007 0.512007 0.754175 O\n0.660993 0.012007 0.754175 O\n0.660993 0.487993 0.245825 O\n0.036355 0.640702 0.294504 O\n0.036355 0.859298 0.705496 O\n0.963645 0.359298 0.705496 O\n0.963645 0.140702 0.294504 O\n0.267430 0.596858 0.249109 O\n0.267430 0.903142 0.750891 O\n0.732570 0.403142 0.750891 O\n0.732570 0.096858 0.249109 O\n0.107089 0.695535 0.204321 O\n0.107089 0.804465 0.795679 O\n0.892911 0.304465 0.795679 O\n0.892911 0.195535 0.204321 O\n0.864955 0.593153 0.696801 O\n0.864955 0.906847 0.303199 O\n0.135045 0.406847 0.303199 O\n0.135045 0.093153 0.696801 O\n0.084362 0.543703 0.646910 O\n0.084362 0.956297 0.353090 O\n0.915638 0.456297 0.353090 O\n0.915638 0.043703 0.646910 O\n0.092824 0.671089 0.696148 O\n0.092824 0.828911 0.303852 O\n0.907176 0.328911 0.303852 O\n0.907176 0.171089 0.696148 O\n0.798113 0.753383 0.376017 O\n0.798113 0.746617 0.623983 O\n0.201887 0.246617 0.623983 O\n0.201887 0.253383 0.376017 O\n0.583912 0.794491 0.431718 O\n0.583912 0.705509 0.568282 O\n0.416088 0.205509 0.568282 O\n0.416088 0.294491 0.431718 O\n0.574717 0.801017 0.328894 O\n0.574717 0.698983 0.671106 O\n0.425283 0.198983 0.671106 O\n0.425283 0.301017 0.328894 O\n0.697318 0.891188 0.545798 O\n0.697318 0.608812 0.454202 O\n0.302682 0.108812 0.454202 O\n0.302682 0.391188 0.545798 O\n0.833867 0.914392 0.459405 O\n0.833867 0.585608 0.540595 O\n0.166133 0.085608 0.540595 O\n0.166133 0.414392 0.459405 O\n0.298571 0.524166 0.504769 O\n0.298571 0.975834 0.495231 O\n0.701429 0.475834 0.495231 O\n0.701429 0.024166 0.504769 O\n0.004895 0.862486 0.072925 O\n0.004895 0.637514 0.927075 O\n0.995105 0.137514 0.927075 O\n0.995105 0.362486 0.072925 O\n0.994768 0.870275 0.175616 O\n0.994768 0.629725 0.824384 O\n0.005232 0.129725 0.824384 O\n0.005232 0.370275 0.175616 O\n0.847135 0.771840 0.125512 O\n0.847135 0.728160 0.874488 O\n0.152865 0.228160 0.874488 O\n0.152865 0.271840 0.125512 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Nd",
"N",
"O"
],
"chemical_system": "N-Na-Nd-O",
"density": 2.612509562394731,
"density_atomic": 0.07314149039298325,
"volume": 2625.049051754342,
"volume_molar": 8.233549422692278,
"formula_full": "Na16 Nd8 N40 O128",
"formula_reduced": "Na2NdN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.77160409,
"energy_per_atom": -6.62381043796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1183.83560409,
"band_gap": 0.4775999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.643000Z",
"spacegroup": 13
}
]
}