HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=31",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=29",
"results": [
{
"id": "mp-1194884",
"created_at": "2022-09-04T14:47:20.421392Z",
"structure_string": "H84 C96 Xe2 Cl6 O12\n1.0\n12.197653 0.000000 0.000000\n-3.712278 12.591103 0.000000\n-4.142254 -4.410657 15.048144\nH C Xe Cl O\n84 96 2 6 12\ndirect\n0.403740 0.474468 0.877309 H\n0.596260 0.525532 0.122691 H\n0.379607 0.417098 0.966220 H\n0.620393 0.582902 0.033780 H\n0.532360 0.477759 0.715583 H\n0.467640 0.522241 0.284417 H\n0.328461 0.847194 0.577543 H\n0.671539 0.152806 0.422457 H\n0.646025 0.964110 0.990317 H\n0.353975 0.035890 0.009683 H\n0.190401 0.353541 0.780879 H\n0.809599 0.646459 0.219121 H\n0.167307 0.301428 0.871687 H\n0.832693 0.698572 0.128313 H\n0.873300 0.460388 0.510181 H\n0.126700 0.539612 0.489819 H\n0.935432 0.376328 0.449616 H\n0.064568 0.623672 0.550384 H\n0.823706 0.689660 0.953393 H\n0.176294 0.310340 0.046607 H\n0.408074 0.572873 0.446351 H\n0.591926 0.427127 0.553649 H\n0.563681 0.156825 0.811584 H\n0.436319 0.843175 0.188416 H\n0.690970 0.787324 0.989352 H\n0.309030 0.212676 0.010648 H\n0.393212 0.491416 0.568541 H\n0.606788 0.508584 0.431459 H\n0.383057 0.998418 0.717747 H\n0.616943 0.001582 0.282253 H\n0.369928 0.720600 0.872590 H\n0.630072 0.279400 0.127410 H\n0.493457 0.790556 0.971016 H\n0.506543 0.209444 0.028984 H\n0.304517 0.590888 0.758558 H\n0.695483 0.409112 0.241442 H\n0.335749 0.483426 0.696603 H\n0.664251 0.516574 0.303397 H\n0.267585 0.729810 0.756993 H\n0.732415 0.270190 0.243007 H\n0.242163 0.821201 0.694294 H\n0.757837 0.178799 0.305706 H\n0.080564 0.853140 0.879108 H\n0.919436 0.146860 0.120892 H\n0.755701 0.720281 0.454573 H\n0.244299 0.279719 0.545427 H\n0.852559 0.202687 0.712156 H\n0.147441 0.797313 0.287844 H\n0.847062 0.548163 0.679364 H\n0.152938 0.451837 0.320636 H\n0.569630 0.954964 0.453819 H\n0.430370 0.045036 0.546181 H\n0.947170 0.155643 0.973378 H\n0.052830 0.844357 0.026622 H\n0.862865 0.642714 0.564438 H\n0.137135 0.357286 0.435562 H\n0.756967 0.100154 0.553268 H\n0.243033 0.899846 0.446732 H\n0.074839 0.055355 0.931354 H\n0.925161 0.944645 0.068646 H\n0.974372 0.791471 0.521156 H\n0.025628 0.208529 0.478844 H\n0.054926 0.925767 0.593230 H\n0.945074 0.074233 0.406770 H\n0.055937 0.077876 0.635741 H\n0.944063 0.922124 0.364259 H\n0.970996 0.165292 0.620791 H\n0.029004 0.834708 0.379209 H\n0.142679 0.012378 0.723075 H\n0.857321 0.987622 0.276925 H\n0.179999 0.006541 0.833786 H\n0.820001 0.993459 0.166214 H\n0.891905 0.537379 0.914757 H\n0.108095 0.462621 0.085243 H\n0.902575 0.482487 0.806996 H\n0.097425 0.517513 0.193004 H\n0.427785 0.805941 0.338098 H\n0.572215 0.194059 0.661902 H\n0.371706 0.660553 0.331827 H\n0.628294 0.339447 0.668173 H\n0.860360 0.294600 0.994845 H\n0.139640 0.705400 0.005155 H\n0.715208 0.292642 0.927971 H\n0.284792 0.707358 0.072029 H\n0.493576 0.608423 0.792357 C\n0.506424 0.391577 0.207643 C\n0.341171 0.725815 0.649292 C\n0.658829 0.274185 0.350708 C\n0.490825 0.875755 0.871559 C\n0.509175 0.124245 0.128441 C\n0.353208 0.402469 0.894071 C\n0.646792 0.597531 0.105929 C\n0.567599 0.548635 0.774541 C\n0.432401 0.451365 0.225459 C\n0.345875 0.770066 0.577698 C\n0.654125 0.229934 0.422302 C\n0.590003 0.968580 0.927631 C\n0.409997 0.031420 0.072369 C\n0.217978 0.371836 0.853328 C\n0.782022 0.628164 0.146672 C\n0.686969 0.577914 0.830022 C\n0.313031 0.422086 0.169978 C\n0.375085 0.719614 0.506326 C\n0.624915 0.280386 0.493674 C\n0.621102 0.068124 0.904994 C\n0.378898 0.931876 0.095006 C\n0.956979 0.448977 0.504772 C\n0.043021 0.551023 0.495228 C\n0.731318 0.663943 0.908473 C\n0.268682 0.336057 0.091527 C\n0.388604 0.616642 0.501796 C\n0.611396 0.383358 0.498204 C\n0.544319 0.079663 0.829949 C\n0.455681 0.920337 0.170051 C\n0.655995 0.720628 0.927565 C\n0.344005 0.279372 0.072435 C\n0.381542 0.571534 0.572401 C\n0.618458 0.428466 0.427599 C\n0.442886 0.988531 0.776146 C\n0.557114 0.011469 0.223854 C\n0.538367 0.697216 0.870832 C\n0.461633 0.302784 0.129168 C\n0.362796 0.625354 0.648174 C\n0.637204 0.374646 0.351826 C\n0.416603 0.884770 0.792640 C\n0.583397 0.115230 0.207360 C\n0.467307 0.768385 0.898109 C\n0.532693 0.231615 0.101891 C\n0.367535 0.573740 0.724894 C\n0.632465 0.426260 0.275106 C\n0.310828 0.788068 0.724607 C\n0.689172 0.211932 0.275393 C\n0.033863 0.864595 0.743890 C\n0.966137 0.135405 0.256110 C\n0.862204 0.885660 0.540972 C\n0.137796 0.114340 0.459028 C\n0.967787 0.104923 0.733266 C\n0.032213 0.895077 0.266734 C\n0.029807 0.808714 0.809262 C\n0.970193 0.191286 0.190738 C\n0.756552 0.803997 0.479519 C\n0.243448 0.196003 0.520481 C\n0.899469 0.166812 0.759109 C\n0.100531 0.833188 0.240891 C\n0.960980 0.696219 0.787877 C\n0.039020 0.303781 0.212123 C\n0.649216 0.825653 0.450465 C\n0.350784 0.174347 0.549535 C\n0.886512 0.181928 0.843415 C\n0.113488 0.818072 0.156585 C\n0.901601 0.635651 0.698839 C\n0.098399 0.364349 0.301161 C\n0.650531 0.933959 0.475566 C\n0.349469 0.066041 0.524434 C\n0.952848 0.143759 0.906565 C\n0.047152 0.856241 0.093435 C\n0.909962 0.690428 0.633967 C\n0.090038 0.309572 0.366033 C\n0.757350 0.016053 0.533515 C\n0.242650 0.983947 0.466485 C\n0.023851 0.085135 0.881492 C\n0.976149 0.914865 0.118508 C\n0.972800 0.804097 0.653545 C\n0.027200 0.195903 0.346455 C\n0.862769 0.994358 0.569744 C\n0.137231 0.005642 0.430256 C\n0.030143 0.060748 0.795171 C\n0.969857 0.939252 0.204829 C\n0.972244 0.853853 0.575930 C\n0.027756 0.146147 0.424070 C\n0.970746 0.088410 0.638530 C\n0.029254 0.911590 0.361470 C\n0.103357 0.988850 0.773475 C\n0.896643 0.011150 0.226525 C\n0.877597 0.544455 0.846558 C\n0.122403 0.455545 0.153442 C\n0.431040 0.743714 0.374687 C\n0.568960 0.256286 0.625313 C\n0.778366 0.247041 0.937435 C\n0.221634 0.752959 0.062565 C\n0.695018 0.846591 0.719116 Xe\n0.304982 0.153409 0.280884 Xe\n0.394784 0.288122 0.850535 Cl\n0.605216 0.711878 0.149465 Cl\n0.176101 0.487840 0.893354 Cl\n0.823899 0.512160 0.106646 Cl\n0.028952 0.420439 0.604940 Cl\n0.971048 0.579561 0.395060 Cl\n0.753072 0.518358 0.799717 O\n0.246928 0.481642 0.200283 O\n0.389978 0.779529 0.445864 O\n0.610022 0.220471 0.554136 O\n0.729769 0.148579 0.960181 O\n0.270231 0.851421 0.039819 O\n0.954953 0.654211 0.859459 O\n0.045047 0.345789 0.140541 O\n0.547440 0.734245 0.399810 O\n0.452560 0.265755 0.600190 O\n0.804692 0.232698 0.856156 O\n0.195308 0.767302 0.143844 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"H",
"C",
"Xe",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Xe",
"density": 1.3687339106864795,
"density_atomic": 0.08653803035356925,
"volume": 2311.1226264667466,
"volume_molar": 6.958952885101825,
"formula_full": "H84 C96 Xe2 Cl6 O12",
"formula_reduced": "H42C48Xe(ClO2)3",
"formula_anonymous": "AB3C6D42E48",
"energy": -1273.4661381899998,
"energy_per_atom": -6.367330690949999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1265.22213819,
"band_gap": 3.5795000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0875909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.192000Z",
"spacegroup": 2
},
{
"id": "mp-1076885",
"created_at": "2022-09-04T14:48:17.728450Z",
"structure_string": "La28 Sm4 Ti12 V20 O80\n1.0\n0.007023 -0.001857 11.015152\n11.281513 0.007122 0.007346\n-5.633672 16.112417 -5.513023\nLa Sm Ti V O\n28 4 12 20 80\ndirect\n0.309013 0.058148 0.127323 La\n0.313284 0.063776 0.624940 La\n0.313744 0.559161 0.629135 La\n0.818038 0.065006 0.625078 La\n0.812816 0.559809 0.129324 La\n0.817659 0.559623 0.629278 La\n0.190158 0.436499 0.374390 La\n0.185267 0.440877 0.871481 La\n0.180908 0.942013 0.371200 La\n0.187293 0.938520 0.870676 La\n0.693921 0.439022 0.376842 La\n0.692142 0.940487 0.374605 La\n0.684342 0.940372 0.870024 La\n0.067923 0.318859 0.127910 La\n0.059351 0.313542 0.624595 La\n0.067493 0.819997 0.630163 La\n0.555289 0.321406 0.128149 La\n0.562852 0.318125 0.630285 La\n0.567588 0.818041 0.128213 La\n0.566529 0.821085 0.628517 La\n0.436705 0.186762 0.376374 La\n0.431102 0.180418 0.872059 La\n0.436400 0.679438 0.369972 La\n0.439050 0.681988 0.871438 La\n0.931519 0.176653 0.373304 La\n0.936004 0.177759 0.870345 La\n0.938122 0.684509 0.372067 La\n0.933306 0.678547 0.869215 La\n0.311473 0.562117 0.126179 Sm\n0.815119 0.061372 0.123342 Sm\n0.689881 0.437436 0.873701 Sm\n0.060812 0.815044 0.124765 Sm\n0.999461 0.999153 0.998457 Ti\n0.001877 0.500424 0.001565 Ti\n0.002682 0.498278 0.501236 Ti\n0.502669 0.002084 0.000360 Ti\n0.499268 0.000737 0.497925 Ti\n0.502738 0.500029 0.001274 Ti\n0.503207 0.501587 0.503580 Ti\n0.251239 0.748838 0.999780 Ti\n0.250860 0.751160 0.500355 Ti\n0.751485 0.250515 0.000784 Ti\n0.752598 0.748915 0.999826 Ti\n0.752419 0.751523 0.501226 Ti\n0.001700 0.996077 0.498255 V\n0.251340 0.251085 0.001282 V\n0.252000 0.250557 0.499130 V\n0.748687 0.251184 0.499527 V\n0.111537 0.137233 0.246769 V\n0.118144 0.138386 0.750648 V\n0.121877 0.641206 0.249102 V\n0.119086 0.641885 0.750804 V\n0.615072 0.136754 0.246974 V\n0.620845 0.143791 0.751474 V\n0.621068 0.640214 0.249746 V\n0.619075 0.643921 0.751153 V\n0.371476 0.364405 0.251809 V\n0.373575 0.362481 0.753384 V\n0.362354 0.857526 0.248725 V\n0.370764 0.858189 0.750132 V\n0.870746 0.358758 0.249300 V\n0.865137 0.359257 0.753378 V\n0.863551 0.858920 0.245813 V\n0.866932 0.856377 0.750156 V\n0.107289 0.108955 0.464426 O\n0.110093 0.105124 0.973549 O\n0.117313 0.611624 0.477688 O\n0.115029 0.612333 0.977367 O\n0.609026 0.108596 0.476360 O\n0.615288 0.112627 0.975888 O\n0.615634 0.613138 0.477524 O\n0.619209 0.610775 0.977629 O\n0.141148 0.399246 0.032303 O\n0.135868 0.392491 0.523739 O\n0.135282 0.884393 0.025447 O\n0.143913 0.882624 0.524911 O\n0.637565 0.386076 0.024759 O\n0.636471 0.395725 0.526628 O\n0.642949 0.889306 0.026647 O\n0.637880 0.887045 0.521591 O\n0.364375 0.104459 0.475922 O\n0.368143 0.108281 0.975273 O\n0.365976 0.615974 0.475240 O\n0.367910 0.616281 0.977954 O\n0.856884 0.105096 0.467474 O\n0.863507 0.113184 0.977760 O\n0.865697 0.616336 0.478186 O\n0.862830 0.612097 0.974035 O\n0.391554 0.399160 0.030441 O\n0.391844 0.394406 0.525127 O\n0.388357 0.887111 0.024254 O\n0.389336 0.882358 0.522716 O\n0.888548 0.387227 0.024802 O\n0.889118 0.392948 0.522988 O\n0.889960 0.887349 0.027387 O\n0.886036 0.880136 0.524120 O\n0.053474 0.098830 0.118324 O\n0.065270 0.105248 0.624250 O\n0.055307 0.604545 0.120055 O\n0.056853 0.601099 0.620873 O\n0.568115 0.097934 0.119472 O\n0.556568 0.094582 0.620549 O\n0.564327 0.600776 0.120771 O\n0.557320 0.602896 0.621874 O\n0.439654 0.405440 0.380510 O\n0.445424 0.404549 0.882068 O\n0.436447 0.897155 0.378284 O\n0.444447 0.901574 0.880532 O\n0.935093 0.403958 0.379506 O\n0.937115 0.402035 0.882526 O\n0.940928 0.890989 0.371565 O\n0.931341 0.901419 0.880262 O\n0.316718 0.264938 0.126694 O\n0.321808 0.272768 0.626448 O\n0.307171 0.768470 0.119263 O\n0.310960 0.770116 0.620314 O\n0.810233 0.269722 0.119944 O\n0.820502 0.274429 0.626379 O\n0.815575 0.769320 0.118724 O\n0.800924 0.771628 0.620318 O\n0.205341 0.226776 0.371907 O\n0.196113 0.235472 0.875918 O\n0.184164 0.726529 0.379337 O\n0.187682 0.724960 0.881082 O\n0.684681 0.230611 0.372788 O\n0.691620 0.231009 0.881615 O\n0.683791 0.723812 0.379660 O\n0.685509 0.729530 0.881285 O\n0.452787 0.032949 0.250051 O\n0.460194 0.032365 0.750990 O\n0.455070 0.527719 0.241035 O\n0.461225 0.530125 0.751306 O\n0.947097 0.030010 0.241976 O\n0.961482 0.025924 0.749696 O\n0.960597 0.529485 0.248571 O\n0.963160 0.525550 0.752684 O\n0.211044 0.470357 0.250653 O\n0.209188 0.467232 0.748789 O\n0.196812 0.962721 0.240432 O\n0.214701 0.974367 0.752923 O\n0.708283 0.466210 0.248920 O\n0.711371 0.475985 0.757768 O\n0.705438 0.970669 0.250044 O\n0.712473 0.974868 0.752112 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 6.106221168265939,
"density_atomic": 0.071907364951809,
"volume": 2002.5765107163388,
"volume_molar": 8.374859465419057,
"formula_full": "La28 Sm4 Ti12 V20 O80",
"formula_reduced": "La7SmTi3V5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1273.21683773,
"energy_per_atom": -8.841783595347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.25683773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.4613125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.143000Z",
"spacegroup": 1
},
{
"id": "mp-697332",
"created_at": "2022-09-04T14:41:56.578415Z",
"structure_string": "La7 Ti27 Al5 Cu24 O96\n1.0\n6.090186 -0.004281 -2.156283\n-3.049232 5.288222 -2.157490\n-0.018732 -0.044871 51.696745\nLa Ti Al Cu O\n7 27 5 24 96\ndirect\n0.000525 0.001199 0.875863 La\n0.006735 0.005759 0.750866 La\n0.003432 0.004006 0.625781 La\n0.001394 0.001607 0.500335 La\n0.999742 0.999755 0.374941 La\n0.997670 0.997953 0.249486 La\n0.991238 0.990514 0.122821 La\n0.003148 0.006251 0.940543 Ti\n0.998358 0.502693 0.874944 Ti\n0.522554 0.516339 0.939856 Ti\n0.001317 0.499824 0.751233 Ti\n0.000622 0.000503 0.812817 Ti\n0.001765 0.502582 0.625704 Ti\n0.001981 0.002428 0.688061 Ti\n0.505652 0.503711 0.688489 Ti\n0.006842 0.998278 0.563548 Ti\n0.000011 0.500901 0.500264 Ti\n0.502307 0.505760 0.564000 Ti\n-0.000115 0.499699 0.374935 Ti\n0.000586 0.999614 0.437594 Ti\n0.503389 0.005110 0.500708 Ti\n0.998723 0.999762 0.312224 Ti\n0.500763 0.500402 0.437614 Ti\n0.000019 0.498254 0.249552 Ti\n0.498368 0.498802 0.312204 Ti\n0.499743 0.999546 0.374934 Ti\n0.998421 0.495559 0.123436 Ti\n0.991869 0.999690 0.185974 Ti\n0.496163 0.993663 0.249152 Ti\n0.494745 0.492208 0.185557 Ti\n0.996204 0.992954 0.059265 Ti\n0.473544 0.481917 0.059615 Ti\n0.499560 0.998922 0.999967 Ti\n0.000062 0.500234 0.999863 Ti\n0.502024 0.500275 0.812620 Al\n0.500005 0.996842 0.874918 Al\n0.503032 0.007830 0.750673 Al\n0.503120 0.004230 0.625619 Al\n0.494718 0.993280 0.124032 Al\n0.498419 0.001673 0.937214 Cu\n0.500441 0.000133 0.812518 Cu\n0.501096 0.500165 0.874737 Cu\n0.998091 0.495666 0.937002 Cu\n0.500398 0.000226 0.687514 Cu\n0.499824 0.500144 0.750516 Cu\n0.999755 0.500399 0.812613 Cu\n0.499931 0.499359 0.625198 Cu\n-0.000248 0.499932 0.687583 Cu\n0.501714 0.001153 0.563092 Cu\n0.499937 0.999906 0.437491 Cu\n0.499833 0.500323 0.500098 Cu\n0.002873 0.502458 0.562880 Cu\n0.499774 0.999878 0.312447 Cu\n0.499847 0.499885 0.374968 Cu\n0.000309 0.500016 0.437527 Cu\n0.497924 0.998754 0.186872 Cu\n0.499907 0.499540 0.249850 Cu\n0.999583 0.499701 0.312426 Cu\n0.499472 0.500342 0.124665 Cu\n0.501511 0.998434 0.062845 Cu\n0.997336 0.497293 0.187080 Cu\n0.499960 0.499938 0.999984 Cu\n0.002126 0.504178 0.062873 Cu\n0.178414 0.868046 0.960906 O\n0.132187 0.312107 0.977546 O\n0.174300 0.480146 0.912687 O\n0.179193 0.876138 0.837314 O\n0.305206 0.823917 0.890603 O\n0.508025 0.687223 0.977362 O\n0.304774 0.175193 0.935114 O\n0.127109 0.303338 0.852834 O\n0.686559 0.821443 0.938673 O\n0.182425 0.480135 0.787963 O\n0.481237 0.300306 0.896664 O\n0.308069 0.826123 0.766038 O\n0.181842 0.878705 0.712645 O\n0.688219 0.180362 0.983442 O\n0.518009 0.696282 0.852494 O\n0.821451 0.509218 0.961281 O\n0.123203 0.301022 0.727508 O\n0.308637 0.179585 0.810278 O\n0.871300 0.694557 0.896891 O\n0.690630 0.820279 0.814616 O\n0.176719 0.479014 0.662452 O\n0.183192 0.879670 0.587704 O\n0.480122 0.301364 0.772588 O\n0.301784 0.821304 0.639857 O\n0.690489 0.171534 0.858554 O\n0.817975 0.123733 0.912361 O\n0.518409 0.700726 0.727721 O\n0.818095 0.519824 0.836863 O\n0.300989 0.178166 0.684877 O\n0.122629 0.299738 0.602444 O\n0.176567 0.478305 0.537365 O\n0.697819 0.821194 0.689865 O\n0.877096 0.698068 0.772156 O\n0.479086 0.297302 0.647029 O\n0.300705 0.821471 0.515332 O\n0.177607 0.878693 0.462307 O\n0.820140 0.122282 0.787482 O\n0.697973 0.177903 0.734879 O\n0.518238 0.701975 0.602704 O\n0.121118 0.300126 0.477565 O\n0.300557 0.178697 0.559745 O\n0.823060 0.520858 0.712349 O\n0.876139 0.697923 0.647028 O\n0.179183 0.478471 0.412463 O\n0.698248 0.820718 0.564764 O\n0.477406 0.298700 0.522059 O\n0.299807 0.821202 0.390112 O\n0.178853 0.878307 0.337531 O\n0.697749 0.177226 0.609950 O\n0.520461 0.699261 0.477565 O\n0.817941 0.120366 0.662182 O\n0.120516 0.300289 0.352719 O\n0.299725 0.179466 0.434865 O\n0.819985 0.520097 0.586970 O\n0.179350 0.479299 0.287775 O\n0.699830 0.820351 0.440042 O\n0.877814 0.698690 0.522054 O\n0.177202 0.874734 0.212375 O\n0.300197 0.821920 0.265313 O\n0.478671 0.299051 0.397329 O\n0.700003 0.178482 0.484752 O\n0.521441 0.701349 0.352733 O\n0.822243 0.123340 0.537556 O\n0.300312 0.179740 0.309986 O\n0.123236 0.302236 0.228116 O\n0.820119 0.520894 0.462359 O\n0.879577 0.700086 0.397339 O\n0.179421 0.480217 0.163392 O\n0.700476 0.820777 0.315187 O\n0.182063 0.877687 0.087692 O\n0.303486 0.824335 0.140351 O\n0.479732 0.301673 0.272447 O\n0.821345 0.120517 0.412473 O\n0.700353 0.179073 0.359942 O\n0.523138 0.701586 0.228119 O\n0.124827 0.303503 0.103158 O\n0.302821 0.179045 0.185346 O\n0.821998 0.521400 0.337542 O\n0.699344 0.822089 0.190324 O\n0.178747 0.491121 0.038653 O\n0.878034 0.699830 0.272453 O\n0.310124 0.818185 0.016170 O\n0.482453 0.298760 0.147339 O\n0.823218 0.122940 0.287823 O\n0.699128 0.178507 0.234647 O\n0.520833 0.702550 0.103145 O\n0.824879 0.521666 0.212549 O\n0.312109 0.180606 0.061417 O\n0.697419 0.823334 0.065018 O\n0.876839 0.700782 0.147689 O\n0.492407 0.312775 0.022703 O\n0.696591 0.178126 0.110005 O\n0.818263 0.123327 0.162548 O\n0.823770 0.519538 0.087331 O\n0.868282 0.687842 0.022481 O\n0.820685 0.131574 0.039059 O\n",
"nsites": 159,
"nelements": 5,
"elements": [
"La",
"Ti",
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-La-O-Ti",
"density": 5.452012853732166,
"density_atomic": 0.09559968692128466,
"volume": 1663.1853630537325,
"volume_molar": 6.299331047975649,
"formula_full": "La7 Ti27 Al5 Cu24 O96",
"formula_reduced": "La7Ti27Al5(CuO4)24",
"formula_anonymous": "A5B7C24D27E96",
"energy": -1272.4773477,
"energy_per_atom": -8.003002186792454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1206.5253477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5055722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.203000Z",
"spacegroup": 1
},
{
"id": "mp-1229326",
"created_at": "2022-09-04T14:46:03.597379Z",
"structure_string": "Al16 P16 H44 C28 N8 O66 F4\n1.0\n10.878961 7.010084 -1.683873\n10.878961 -7.010084 -1.683873\n-0.009952 0.000000 -14.375272\nAl P H C N O F\n16 16 44 28 8 66 4\ndirect\n0.958051 0.365125 0.590676 Al\n0.634875 0.041949 0.909324 Al\n0.041949 0.634875 0.409324 Al\n0.365125 0.958051 0.090676 Al\n0.352577 0.137329 0.440837 Al\n0.862671 0.647423 0.059163 Al\n0.647423 0.862671 0.559163 Al\n0.137329 0.352577 0.940837 Al\n0.184509 0.984430 0.491036 Al\n0.015570 0.815491 0.008964 Al\n0.815491 0.015570 0.508964 Al\n0.984430 0.184509 0.991036 Al\n0.052104 0.267893 0.303418 Al\n0.732107 0.947896 0.196582 Al\n0.947896 0.732107 0.696582 Al\n0.267893 0.052104 0.803418 Al\n0.271950 0.043760 0.294692 P\n0.956240 0.728050 0.205308 P\n0.728050 0.956240 0.705308 P\n0.043760 0.271950 0.794692 P\n0.387296 0.956072 0.606060 P\n0.043928 0.612704 0.893940 P\n0.612704 0.043928 0.393940 P\n0.956072 0.387296 0.106060 P\n0.939340 0.178935 0.485936 P\n0.821065 0.060660 0.014064 P\n0.060660 0.821065 0.514064 P\n0.178935 0.939340 0.985936 P\n0.151475 0.373104 0.437808 P\n0.626896 0.848525 0.062192 P\n0.848525 0.626896 0.562192 P\n0.373104 0.151475 0.937808 P\n0.249672 0.415745 0.734643 H\n0.584255 0.750328 0.765357 H\n0.750328 0.584255 0.265357 H\n0.415745 0.249672 0.234643 H\n0.564234 0.235877 0.696621 H\n0.764123 0.435766 0.803379 H\n0.435766 0.764123 0.303379 H\n0.235877 0.564234 0.196621 H\n0.262315 0.581289 0.647564 H\n0.418711 0.737685 0.852436 H\n0.737685 0.418711 0.352436 H\n0.581289 0.262315 0.147564 H\n0.457934 0.187532 0.687708 H\n0.812468 0.542066 0.812292 H\n0.542066 0.812468 0.312292 H\n0.187532 0.457934 0.187708 H\n0.662886 0.522969 0.597954 H\n0.477031 0.337114 0.902046 H\n0.337114 0.477031 0.402046 H\n0.522969 0.662886 0.097954 H\n0.510622 0.707374 0.597644 H\n0.292626 0.489378 0.902356 H\n0.489378 0.292626 0.402356 H\n0.707374 0.510622 0.097644 H\n0.622278 0.353184 0.622452 H\n0.646816 0.377722 0.877548 H\n0.377722 0.646816 0.377548 H\n0.353184 0.622278 0.122452 H\n0.530841 0.221508 0.583391 H\n0.778492 0.469159 0.916609 H\n0.469159 0.778492 0.416609 H\n0.221508 0.530841 0.083391 H\n0.284912 0.297246 0.668409 H\n0.702754 0.715088 0.831591 H\n0.715088 0.702754 0.331591 H\n0.297246 0.284912 0.168409 H\n0.318297 0.740470 0.617696 H\n0.259530 0.681703 0.882304 H\n0.681703 0.259530 0.382304 H\n0.740470 0.318297 0.117696 H\n0.241037 0.435419 0.609853 H\n0.564581 0.758963 0.890147 H\n0.758963 0.564581 0.390147 H\n0.435419 0.241037 0.109853 H\n0.381510 0.653192 0.621093 C\n0.346808 0.618490 0.878907 C\n0.618490 0.346808 0.378907 C\n0.653192 0.381510 0.121093 C\n0.576200 0.530012 0.608850 C\n0.469988 0.423800 0.891150 C\n0.423800 0.469988 0.391150 C\n0.530012 0.576200 0.108850 C\n0.289239 0.379096 0.667442 C\n0.620904 0.710761 0.832558 C\n0.710761 0.620904 0.332558 C\n0.379096 0.289239 0.167442 C\n0.436656 0.449924 0.638237 C\n0.550076 0.563344 0.861763 C\n0.563344 0.550076 0.361763 C\n0.449924 0.436656 0.138237 C\n0.495464 0.245376 0.655097 C\n0.754624 0.504536 0.844903 C\n0.504536 0.754624 0.344903 C\n0.245376 0.495464 0.155097 C\n0.551896 0.436671 0.623215 C\n0.563329 0.448104 0.876785 C\n0.448104 0.563329 0.376785 C\n0.436671 0.551896 0.123215 C\n0.351982 0.563471 0.636548 C\n0.436529 0.648018 0.863452 C\n0.648018 0.436529 0.363452 C\n0.563471 0.351982 0.136548 C\n0.408315 0.361253 0.653353 N\n0.638747 0.591685 0.846647 N\n0.591685 0.638747 0.346647 N\n0.361253 0.408315 0.153353 N\n0.492181 0.636899 0.607480 N\n0.363101 0.507819 0.892520 N\n0.507819 0.363101 0.392520 N\n0.636899 0.492181 0.107480 N\n0.392955 0.065476 0.555311 O\n0.934524 0.607045 0.944689 O\n0.607045 0.934524 0.444689 O\n0.065476 0.392955 0.055311 O\n0.278046 0.290436 0.436527 O\n0.709564 0.721954 0.063473 O\n0.721954 0.709564 0.563473 O\n0.290436 0.278046 0.936527 O\n0.087937 0.359487 0.533557 O\n0.640513 0.912063 0.966443 O\n0.912063 0.640513 0.466443 O\n0.359487 0.087937 0.033557 O\n0.852135 0.505835 0.576283 O\n0.494165 0.147865 0.923717 O\n0.147865 0.494165 0.423717 O\n0.505835 0.852135 0.076283 O\n0.839080 0.146740 0.489173 O\n0.853260 0.160920 0.010827 O\n0.160920 0.853260 0.510827 O\n0.146740 0.839080 0.989173 O\n0.903938 0.282125 0.545083 O\n0.717875 0.096062 0.954917 O\n0.096062 0.717875 0.454917 O\n0.282125 0.903938 0.045083 O\n0.966620 0.217786 0.382335 O\n0.782214 0.033380 0.117665 O\n0.033380 0.782214 0.617665 O\n0.217786 0.966620 0.882335 O\n0.505918 0.855200 0.594009 O\n0.144800 0.494082 0.905991 O\n0.494082 0.144800 0.405991 O\n0.855200 0.505918 0.094009 O\n0.300883 0.925193 0.565456 O\n0.074807 0.699117 0.934544 O\n0.699117 0.074807 0.434544 O\n0.925193 0.300883 0.065456 O\n0.093813 0.357218 0.357031 O\n0.642782 0.906187 0.142969 O\n0.906187 0.642782 0.642969 O\n0.357218 0.093813 0.857031 O\n0.226105 0.971927 0.367032 O\n0.028073 0.773895 0.132968 O\n0.773895 0.028073 0.632968 O\n0.971927 0.226105 0.867032 O\n0.174094 0.155409 0.259826 O\n0.844591 0.825906 0.240174 O\n0.825906 0.844591 0.740174 O\n0.155409 0.174094 0.759826 O\n0.970789 0.353333 0.212104 O\n0.646667 0.029211 0.287896 O\n0.029211 0.646667 0.787896 O\n0.353333 0.970789 0.712104 O\n0.042870 0.079416 0.525374 O\n0.920584 0.957130 0.974626 O\n0.957130 0.920584 0.474626 O\n0.079416 0.042870 0.025374 O\n0.361273 0.070533 0.335497 O\n0.929467 0.638727 0.164503 O\n0.638727 0.929467 0.664503 O\n0.070533 0.361273 0.835497 O\n0.973253 0.330625 0.710317 O\n0.669375 0.026747 0.789683 O\n0.026747 0.669375 0.289683 O\n0.330625 0.973253 0.210317 O\n0.912717 0.087283 0.750000 O\n0.087283 0.912717 0.250000 O\n0.213187 0.123538 0.473367 F\n0.876462 0.786813 0.026633 F\n0.786813 0.876462 0.526633 F\n0.123538 0.213187 0.973367 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 1.9324868563722095,
"density_atomic": 0.08299809889591009,
"volume": 2192.8213106212297,
"volume_molar": 7.255757469279521,
"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
"formula_anonymous": "A2B4C8D8E14F22G33",
"energy": -1272.33528819,
"energy_per_atom": -6.990853231813187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1225.14528819,
"band_gap": 0.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0371031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.270000Z",
"spacegroup": 15
},
{
"id": "mp-1199807",
"created_at": "2022-09-04T14:44:18.451141Z",
"structure_string": "Na16 Pr8 N40 O128\n1.0\n0.000000 8.031262 0.000000\n0.022722 0.000000 15.260426\n21.427523 0.000000 -0.237874\nNa Pr N O\n16 8 40 128\ndirect\n0.331851 0.658818 0.126973 Na\n0.331851 0.841182 0.873027 Na\n0.668149 0.341182 0.873027 Na\n0.668149 0.158818 0.126973 Na\n0.235208 0.968692 0.119237 Na\n0.235208 0.531308 0.880763 Na\n0.764792 0.031308 0.880763 Na\n0.764792 0.468692 0.119237 Na\n0.185817 0.538390 0.370932 Na\n0.185817 0.961610 0.629068 Na\n0.814183 0.461610 0.629068 Na\n0.814183 0.038390 0.370932 Na\n0.329794 0.880513 0.391615 Na\n0.329794 0.619487 0.608385 Na\n0.670206 0.119487 0.608385 Na\n0.670206 0.380513 0.391615 Na\n0.825196 0.750000 0.000000 Pr\n0.174804 0.250000 0.000000 Pr\n0.852911 0.750000 0.500000 Pr\n0.147089 0.250000 0.500000 Pr\n0.831196 0.754732 0.248509 Pr\n0.831196 0.745268 0.751491 Pr\n0.168804 0.245268 0.751491 Pr\n0.168804 0.254732 0.248509 Pr\n0.508861 0.814570 0.181596 N\n0.508861 0.685430 0.818404 N\n0.491139 0.185430 0.818404 N\n0.491139 0.314570 0.181596 N\n0.159138 0.708879 0.422309 N\n0.159138 0.791121 0.577691 N\n0.840862 0.291121 0.577691 N\n0.840862 0.208879 0.422309 N\n0.519764 0.871032 0.004046 N\n0.519764 0.628968 0.995954 N\n0.480236 0.128968 0.995954 N\n0.480236 0.371032 0.004046 N\n0.018680 0.607810 0.070528 N\n0.018680 0.892190 0.929472 N\n0.981320 0.392190 0.929472 N\n0.981320 0.107810 0.070528 N\n0.706831 0.566306 0.246301 N\n0.706831 0.933694 0.753699 N\n0.293169 0.433694 0.753699 N\n0.293169 0.066306 0.246301 N\n0.146524 0.642200 0.249233 N\n0.146524 0.857800 0.750767 N\n0.853476 0.357800 0.750767 N\n0.853476 0.142200 0.249233 N\n0.020950 0.600323 0.679552 N\n0.020950 0.899677 0.320448 N\n0.979050 0.399677 0.320448 N\n0.979050 0.100323 0.679552 N\n0.648722 0.782444 0.378486 N\n0.648722 0.717556 0.621514 N\n0.351278 0.217556 0.621514 N\n0.351278 0.282444 0.378486 N\n0.743444 0.945620 0.503979 N\n0.743444 0.554380 0.496021 N\n0.256556 0.054380 0.496021 N\n0.256556 0.445620 0.503979 N\n0.953938 0.837863 0.124546 N\n0.953938 0.662137 0.875454 N\n0.046062 0.162137 0.875454 N\n0.046062 0.337863 0.124546 N\n0.609812 0.872992 0.200969 O\n0.609812 0.627008 0.799031 O\n0.390188 0.127008 0.799031 O\n0.390188 0.372992 0.200969 O\n0.547035 0.734223 0.193740 O\n0.547035 0.765777 0.806260 O\n0.452965 0.265777 0.806260 O\n0.452965 0.234223 0.193740 O\n0.379940 0.830771 0.151908 O\n0.379940 0.669229 0.848092 O\n0.620060 0.169229 0.848092 O\n0.620060 0.330771 0.151908 O\n0.051780 0.650232 0.436054 O\n0.051780 0.849768 0.563946 O\n0.948220 0.349768 0.563946 O\n0.948220 0.150232 0.436054 O\n0.287658 0.690842 0.393026 O\n0.287658 0.809158 0.606974 O\n0.712342 0.309158 0.606974 O\n0.712342 0.190842 0.393026 O\n0.126308 0.787768 0.440210 O\n0.126308 0.712232 0.559790 O\n0.873692 0.212232 0.559790 O\n0.873692 0.287768 0.440210 O\n0.547344 0.821330 0.955788 O\n0.547344 0.678670 0.044212 O\n0.452656 0.178670 0.044212 O\n0.452656 0.321330 0.955788 O\n0.631236 0.870179 0.046621 O\n0.631236 0.629821 0.953379 O\n0.368764 0.129821 0.953379 O\n0.368764 0.370179 0.046621 O\n0.392235 0.916064 0.008058 O\n0.392235 0.583936 0.991942 O\n0.607765 0.083936 0.991942 O\n0.607765 0.416064 0.008058 O\n0.866901 0.596895 0.053421 O\n0.866901 0.903105 0.946579 O\n0.133099 0.403105 0.946579 O\n0.133099 0.096895 0.053421 O\n0.093058 0.552155 0.101825 O\n0.093058 0.947845 0.898175 O\n0.906942 0.447845 0.898175 O\n0.906942 0.052155 0.101825 O\n0.089196 0.679695 0.054687 O\n0.089196 0.820305 0.945313 O\n0.910804 0.320305 0.945313 O\n0.910804 0.179695 0.054687 O\n0.789663 0.598348 0.199985 O\n0.789663 0.901652 0.800015 O\n0.210337 0.401652 0.800015 O\n0.210337 0.098348 0.199985 O\n0.676336 0.618372 0.291850 O\n0.676336 0.881628 0.708150 O\n0.323664 0.381628 0.708150 O\n0.323664 0.118372 0.291850 O\n0.339107 0.989016 0.245527 O\n0.339107 0.510984 0.754473 O\n0.660893 0.010984 0.754473 O\n0.660893 0.489016 0.245527 O\n0.041439 0.640334 0.294402 O\n0.041439 0.859666 0.705598 O\n0.958561 0.359666 0.705598 O\n0.958561 0.140334 0.294402 O\n0.273003 0.596002 0.248800 O\n0.273003 0.903998 0.751200 O\n0.726997 0.403998 0.751200 O\n0.726997 0.096002 0.248800 O\n0.112532 0.694580 0.204306 O\n0.112532 0.805420 0.795694 O\n0.887468 0.305420 0.795694 O\n0.887468 0.194580 0.204306 O\n0.868659 0.591429 0.696767 O\n0.868659 0.908571 0.303233 O\n0.131341 0.408571 0.303233 O\n0.131341 0.091429 0.696767 O\n0.089235 0.542716 0.646499 O\n0.089235 0.957284 0.353501 O\n0.910765 0.457284 0.353501 O\n0.910765 0.042716 0.646499 O\n0.097335 0.669465 0.696384 O\n0.097335 0.830535 0.303616 O\n0.902665 0.330535 0.303616 O\n0.902665 0.169465 0.696384 O\n0.798527 0.753334 0.375576 O\n0.798527 0.746666 0.624424 O\n0.201473 0.246666 0.624424 O\n0.201473 0.253334 0.375576 O\n0.583433 0.794104 0.431590 O\n0.583433 0.705896 0.568410 O\n0.416567 0.205896 0.568410 O\n0.416567 0.294104 0.431590 O\n0.572979 0.800109 0.328973 O\n0.572979 0.699891 0.671027 O\n0.427021 0.199891 0.671027 O\n0.427021 0.300109 0.328973 O\n0.694663 0.891514 0.545009 O\n0.694663 0.608486 0.454991 O\n0.305337 0.108486 0.454991 O\n0.305337 0.391514 0.545009 O\n0.836927 0.914944 0.459932 O\n0.836927 0.585056 0.540068 O\n0.163073 0.085056 0.540068 O\n0.163073 0.414944 0.459932 O\n0.296785 0.524265 0.505252 O\n0.296785 0.975735 0.494748 O\n0.703215 0.475735 0.494748 O\n0.703215 0.024265 0.505252 O\n0.009291 0.862904 0.072919 O\n0.009291 0.637096 0.927081 O\n0.990709 0.137096 0.927081 O\n0.990709 0.362904 0.072919 O\n0.997661 0.872059 0.175430 O\n0.997661 0.627941 0.824570 O\n0.002339 0.127941 0.824570 O\n0.002339 0.372059 0.175430 O\n0.849487 0.773497 0.125344 O\n0.849487 0.726503 0.874656 O\n0.150513 0.226503 0.874656 O\n0.150513 0.273497 0.125344 O\n0.507452 0.005419 0.369809 O\n0.507452 0.494581 0.630191 O\n0.492548 0.994581 0.630191 O\n0.492548 0.505419 0.369809 O\n0.525372 0.014107 0.128489 O\n0.525372 0.485893 0.871511 O\n0.474628 0.985893 0.871511 O\n0.474628 0.514107 0.128489 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Pr",
"N",
"O"
],
"chemical_system": "N-Na-O-Pr",
"density": 2.594487441929059,
"density_atomic": 0.07310913222615972,
"volume": 2626.2109007949493,
"volume_molar": 8.237193598975825,
"formula_full": "Na16 Pr8 N40 O128",
"formula_reduced": "Na2PrN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.88661061,
"energy_per_atom": -6.624409430260417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1183.95061061,
"band_gap": 0.4663,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0301437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.337000Z",
"spacegroup": 13
},
{
"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
},
{
"id": "mp-1456",
"created_at": "2022-09-04T14:41:03.079581Z",
"structure_string": "Fe64 O96\n1.0\n8.525216 0.000000 0.000000\n0.000000 8.525216 0.000000\n0.000000 0.000000 25.593016\nFe O\n64 96\ndirect\n0.247385 0.513415 0.710799 Fe\n0.752615 0.486585 0.210799 Fe\n0.013415 0.252615 0.460799 Fe\n0.986585 0.747385 0.960799 Fe\n0.486585 0.752615 0.789201 Fe\n0.513415 0.247385 0.289201 Fe\n0.252615 0.013415 0.539201 Fe\n0.747385 0.986585 0.039201 Fe\n0.757371 0.498720 0.543965 Fe\n0.242629 0.501280 0.043965 Fe\n0.998720 0.742629 0.293965 Fe\n0.001280 0.257371 0.793965 Fe\n0.501280 0.242629 0.956035 Fe\n0.498720 0.757371 0.456035 Fe\n0.742629 0.998720 0.706035 Fe\n0.257371 0.001280 0.206035 Fe\n0.993514 0.741328 0.626199 Fe\n0.006486 0.258672 0.126199 Fe\n0.241328 0.506486 0.376199 Fe\n0.758672 0.493514 0.876199 Fe\n0.258672 0.006486 0.873801 Fe\n0.741328 0.993514 0.373801 Fe\n0.506486 0.241328 0.623801 Fe\n0.493514 0.758672 0.123801 Fe\n0.110403 0.889597 0.750000 Fe\n0.889597 0.110403 0.250000 Fe\n0.389597 0.389597 0.500000 Fe\n0.610403 0.610403 0.000000 Fe\n0.884542 0.121299 0.585941 Fe\n0.115458 0.878701 0.085941 Fe\n0.621299 0.615458 0.335941 Fe\n0.378701 0.384542 0.835941 Fe\n0.878701 0.115458 0.914059 Fe\n0.121299 0.884542 0.414059 Fe\n0.615458 0.621299 0.664059 Fe\n0.384542 0.378701 0.164059 Fe\n0.885506 0.368895 0.668678 Fe\n0.114494 0.631105 0.168678 Fe\n0.868895 0.614494 0.418678 Fe\n0.131105 0.385506 0.918678 Fe\n0.631105 0.114494 0.831322 Fe\n0.368895 0.885506 0.331322 Fe\n0.614494 0.868895 0.581322 Fe\n0.385506 0.131105 0.081322 Fe\n0.356707 0.876026 0.661975 Fe\n0.643293 0.123974 0.161975 Fe\n0.376026 0.143293 0.411975 Fe\n0.623974 0.856707 0.911975 Fe\n0.123974 0.643293 0.838025 Fe\n0.876026 0.356707 0.338025 Fe\n0.143293 0.376026 0.588025 Fe\n0.856707 0.623974 0.088025 Fe\n0.363373 0.130514 0.746377 Fe\n0.636627 0.869486 0.246377 Fe\n0.630514 0.136627 0.496377 Fe\n0.369486 0.863373 0.996377 Fe\n0.869486 0.636627 0.753623 Fe\n0.130514 0.363373 0.253623 Fe\n0.136627 0.630514 0.503623 Fe\n0.863373 0.369486 0.003623 Fe\n0.624437 0.375563 0.750000 Fe\n0.375563 0.624437 0.250000 Fe\n0.875563 0.875563 0.500000 Fe\n0.124437 0.124437 0.000000 Fe\n0.108998 0.640482 0.755196 O\n0.891002 0.359518 0.255196 O\n0.140482 0.391002 0.505196 O\n0.859518 0.608998 0.005196 O\n0.359518 0.891002 0.744804 O\n0.640482 0.108998 0.244804 O\n0.391002 0.140482 0.494804 O\n0.608998 0.859518 0.994804 O\n0.859463 0.611504 0.671611 O\n0.140537 0.388496 0.171611 O\n0.111504 0.640537 0.421611 O\n0.888496 0.359463 0.921611 O\n0.388496 0.140537 0.828389 O\n0.611504 0.859463 0.328389 O\n0.640537 0.111504 0.578389 O\n0.359463 0.888496 0.078389 O\n0.886204 0.362324 0.588002 O\n0.113796 0.637676 0.088002 O\n0.862324 0.613796 0.338002 O\n0.137676 0.386204 0.838002 O\n0.637676 0.113796 0.911998 O\n0.362324 0.886204 0.411998 O\n0.613796 0.862324 0.661998 O\n0.386204 0.137676 0.161998 O\n0.617284 0.135277 0.752354 O\n0.382716 0.864723 0.252354 O\n0.635277 0.882716 0.502354 O\n0.364723 0.117284 0.002354 O\n0.864723 0.382716 0.747646 O\n0.135277 0.617284 0.247646 O\n0.882716 0.635277 0.497646 O\n0.117284 0.364723 0.997646 O\n0.392550 0.111838 0.670094 O\n0.607450 0.888162 0.170094 O\n0.611838 0.107450 0.420094 O\n0.388162 0.892550 0.920094 O\n0.888162 0.607450 0.829906 O\n0.111838 0.392550 0.329906 O\n0.107450 0.611838 0.579906 O\n0.892550 0.388162 0.079906 O\n0.383208 0.893862 0.584326 O\n0.616792 0.106138 0.084326 O\n0.393862 0.116792 0.334326 O\n0.606138 0.883208 0.834326 O\n0.106138 0.616792 0.915674 O\n0.893862 0.383208 0.415674 O\n0.116792 0.393862 0.665674 O\n0.883208 0.606138 0.165674 O\n0.878573 0.868425 0.745340 O\n0.121427 0.131575 0.245340 O\n0.368425 0.621427 0.495340 O\n0.631575 0.378573 0.995340 O\n0.131575 0.121427 0.754660 O\n0.868425 0.878573 0.254660 O\n0.621427 0.368425 0.504660 O\n0.378573 0.631575 0.004660 O\n0.631971 0.383026 0.669800 O\n0.368029 0.616974 0.169800 O\n0.883026 0.868029 0.419800 O\n0.116974 0.131971 0.919800 O\n0.616974 0.368029 0.830200 O\n0.383026 0.631971 0.330200 O\n0.868029 0.883026 0.580200 O\n0.131971 0.116974 0.080200 O\n0.113213 0.140431 0.577532 O\n0.886787 0.859569 0.077532 O\n0.640431 0.386787 0.327532 O\n0.359569 0.613213 0.827532 O\n0.859569 0.886787 0.922468 O\n0.140431 0.113213 0.422468 O\n0.386787 0.640431 0.672468 O\n0.613213 0.359569 0.172468 O\n0.858295 0.136712 0.663093 O\n0.141705 0.863288 0.163093 O\n0.636712 0.641705 0.413093 O\n0.363288 0.358295 0.913093 O\n0.863288 0.141705 0.836907 O\n0.136712 0.858295 0.336907 O\n0.641705 0.636712 0.586907 O\n0.358295 0.363288 0.086907 O\n0.128806 0.858629 0.669833 O\n0.871194 0.141371 0.169833 O\n0.358629 0.371194 0.419833 O\n0.641371 0.628806 0.919833 O\n0.141371 0.871194 0.830167 O\n0.858629 0.128806 0.330167 O\n0.371194 0.358629 0.580167 O\n0.628806 0.641371 0.080167 O\n0.631324 0.616574 0.748085 O\n0.368676 0.383426 0.248085 O\n0.116574 0.868676 0.498085 O\n0.883426 0.131324 0.998085 O\n0.383426 0.368676 0.751915 O\n0.616574 0.631324 0.251915 O\n0.868676 0.116574 0.501915 O\n0.131324 0.883426 0.001915 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.561835814321036,
"density_atomic": 0.08601768135449032,
"volume": 1860.0826885883926,
"volume_molar": 7.001049859949091,
"formula_full": "Fe64 O96",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -1271.1226494,
"energy_per_atom": -7.94451655875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1060.7866494,
"band_gap": 1.5673,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 320.043733,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.985000Z",
"spacegroup": 92
},
{
"id": "mp-1076595",
"created_at": "2022-09-04T14:44:20.311895Z",
"structure_string": "La28 Sm4 Ti8 V24 O80\n1.0\n0.000602 -0.005059 10.971539\n11.235671 0.005184 -0.000645\n-5.612712 16.167768 -5.492454\nLa Sm Ti V O\n28 4 8 24 80\ndirect\n0.312744 0.057686 0.127973 La\n0.314388 0.062780 0.626519 La\n0.311641 0.560068 0.625249 La\n0.816869 0.060082 0.625192 La\n0.813693 0.558655 0.126568 La\n0.814444 0.561953 0.624447 La\n0.186268 0.437997 0.375887 La\n0.189102 0.439557 0.874263 La\n0.187684 0.938469 0.372229 La\n0.189655 0.943150 0.872145 La\n0.690364 0.440525 0.377162 La\n0.690890 0.937513 0.375289 La\n0.683895 0.943041 0.870194 La\n0.069294 0.317719 0.126675 La\n0.062117 0.321493 0.626599 La\n0.060731 0.815152 0.625483 La\n0.553695 0.317798 0.126913 La\n0.560688 0.321859 0.629001 La\n0.565706 0.821201 0.127493 La\n0.564797 0.813129 0.623787 La\n0.439405 0.186347 0.376047 La\n0.433301 0.184717 0.873010 La\n0.435713 0.680141 0.372107 La\n0.437613 0.678096 0.871866 La\n0.935966 0.181698 0.373658 La\n0.940316 0.181900 0.873514 La\n0.935423 0.682658 0.374423 La\n0.934291 0.675780 0.870479 La\n0.313256 0.562309 0.124306 Sm\n0.817641 0.058341 0.122032 Sm\n0.688151 0.437433 0.874450 Sm\n0.065606 0.816096 0.125133 Sm\n0.998638 0.998011 0.998562 Ti\n0.000887 0.501114 0.001626 Ti\n0.502712 0.001341 0.999975 Ti\n0.500038 0.000518 0.500110 Ti\n0.502886 0.500736 0.001278 Ti\n0.250159 0.750175 0.999909 Ti\n0.750546 0.249549 0.000190 Ti\n0.752319 0.749559 0.000230 Ti\n0.002232 0.000065 0.498877 V\n0.001313 0.499648 0.500117 V\n0.500782 0.500071 0.500659 V\n0.250921 0.250630 0.001018 V\n0.250185 0.249120 0.499378 V\n0.250731 0.750252 0.499784 V\n0.750267 0.249566 0.500379 V\n0.750274 0.750891 0.499801 V\n0.116411 0.135516 0.246244 V\n0.120242 0.137171 0.749028 V\n0.118996 0.637776 0.246770 V\n0.121298 0.641898 0.753627 V\n0.620527 0.133951 0.247181 V\n0.620456 0.144036 0.751365 V\n0.615482 0.636020 0.246419 V\n0.622461 0.640704 0.753813 V\n0.369214 0.364995 0.250177 V\n0.375359 0.362908 0.753064 V\n0.366882 0.857348 0.248374 V\n0.371748 0.862611 0.752139 V\n0.866437 0.359236 0.246200 V\n0.867821 0.361420 0.753319 V\n0.871271 0.861588 0.246319 V\n0.871509 0.862707 0.753578 V\n0.108699 0.105157 0.466110 O\n0.108474 0.105063 0.973181 O\n0.112229 0.612583 0.472701 O\n0.113441 0.612815 0.976830 O\n0.611494 0.109213 0.474681 O\n0.613164 0.111102 0.974182 O\n0.607642 0.607915 0.469679 O\n0.617029 0.611011 0.975788 O\n0.140483 0.399363 0.032491 O\n0.138439 0.390853 0.528813 O\n0.135957 0.886491 0.026767 O\n0.142366 0.889890 0.529780 O\n0.635935 0.385845 0.023864 O\n0.639846 0.389655 0.530309 O\n0.643781 0.891114 0.027521 O\n0.635015 0.893293 0.525025 O\n0.365462 0.108139 0.474426 O\n0.367945 0.108216 0.974233 O\n0.359598 0.610183 0.470166 O\n0.365540 0.616818 0.978389 O\n0.860305 0.108660 0.469388 O\n0.861554 0.110864 0.976138 O\n0.862564 0.607330 0.470915 O\n0.860588 0.610391 0.972749 O\n0.390558 0.399339 0.029749 O\n0.390828 0.393524 0.530250 O\n0.387593 0.886434 0.024355 O\n0.389374 0.887591 0.524535 O\n0.887917 0.387378 0.024996 O\n0.887797 0.390198 0.527425 O\n0.891867 0.886346 0.029340 O\n0.892883 0.894991 0.530527 O\n0.049943 0.099617 0.117984 O\n0.063844 0.112452 0.623510 O\n0.051725 0.605550 0.118558 O\n0.064040 0.606574 0.625965 O\n0.562832 0.095249 0.119071 O\n0.555149 0.101869 0.620901 O\n0.563629 0.603724 0.119134 O\n0.566586 0.607479 0.626927 O\n0.441390 0.391910 0.375572 O\n0.442246 0.407800 0.882242 O\n0.436054 0.897698 0.378429 O\n0.442675 0.896814 0.881413 O\n0.940101 0.390645 0.373505 O\n0.939304 0.401405 0.882616 O\n0.936725 0.889612 0.372923 O\n0.930020 0.897816 0.881822 O\n0.315559 0.263402 0.125500 O\n0.316717 0.269749 0.626552 O\n0.303103 0.768603 0.118833 O\n0.322199 0.769260 0.625142 O\n0.807743 0.265143 0.117831 O\n0.816869 0.268516 0.626468 O\n0.811248 0.769014 0.118768 O\n0.812696 0.771498 0.626871 O\n0.194732 0.228518 0.372238 O\n0.192509 0.232512 0.875333 O\n0.186720 0.731893 0.374364 O\n0.186379 0.729521 0.882631 O\n0.685917 0.229740 0.373993 O\n0.692748 0.231791 0.881815 O\n0.689837 0.729087 0.372250 O\n0.686777 0.733487 0.882366 O\n0.457530 0.029799 0.247568 O\n0.463556 0.035678 0.756621 O\n0.450093 0.528316 0.238959 O\n0.461543 0.533732 0.751688 O\n0.949257 0.033180 0.240939 O\n0.963389 0.032928 0.755025 O\n0.954539 0.530301 0.245537 O\n0.961085 0.529350 0.751900 O\n0.204950 0.465216 0.249227 O\n0.214096 0.471544 0.755763 O\n0.201688 0.962720 0.239737 O\n0.213177 0.971493 0.752284 O\n0.703078 0.462819 0.245570 O\n0.715763 0.477227 0.762848 O\n0.707851 0.963511 0.248695 O\n0.709674 0.969996 0.751208 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 6.145654827874856,
"density_atomic": 0.07225107816586054,
"volume": 1993.0498430685238,
"volume_molar": 8.335018539343446,
"formula_full": "La28 Sm4 Ti8 V24 O80",
"formula_reduced": "La7SmTi2V6O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1270.56852269,
"energy_per_atom": -8.823392518680556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1174.80852269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.797555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.759000Z",
"spacegroup": 1
},
{
"id": "mp-680712",
"created_at": "2022-09-04T14:45:34.425850Z",
"structure_string": "Np24 Se24 O104\n1.0\n10.785587 0.000000 0.000000\n0.000000 12.142749 0.000000\n0.000000 0.000000 18.028094\nNp Se O\n24 24 104\ndirect\n0.750898 0.587372 0.577704 Np\n0.989871 0.428946 0.261185 Np\n0.010129 0.571054 0.738815 Np\n0.993867 0.163899 0.401368 Np\n0.749102 0.412628 0.077704 Np\n0.249102 0.412628 0.422296 Np\n0.489871 0.428946 0.238815 Np\n0.510129 0.571054 0.761185 Np\n0.493867 0.163899 0.098632 Np\n0.006133 0.836101 0.598632 Np\n0.250898 0.587372 0.922296 Np\n0.250898 0.912628 0.422296 Np\n0.989871 0.071054 0.761185 Np\n0.010129 0.928946 0.238815 Np\n0.993867 0.336101 0.901368 Np\n0.489871 0.071054 0.738815 Np\n0.506133 0.836101 0.901368 Np\n0.493867 0.336101 0.598632 Np\n0.750898 0.912628 0.077704 Np\n0.510129 0.928946 0.261185 Np\n0.249102 0.087372 0.922296 Np\n0.749102 0.087372 0.577704 Np\n0.506133 0.663899 0.401368 Np\n0.006133 0.663899 0.098632 Np\n0.526758 0.660227 0.053444 Se\n0.275447 0.962392 0.106891 Se\n0.973242 0.160227 0.053444 Se\n0.775447 0.537608 0.893109 Se\n0.775447 0.962392 0.393109 Se\n0.204306 0.303006 0.767497 Se\n0.704306 0.196994 0.232503 Se\n0.473242 0.339773 0.946556 Se\n0.224553 0.462392 0.106891 Se\n0.295694 0.696994 0.267497 Se\n0.026758 0.839773 0.946556 Se\n0.526758 0.839773 0.553444 Se\n0.473242 0.160227 0.446556 Se\n0.795694 0.803006 0.732503 Se\n0.295694 0.803006 0.767497 Se\n0.704306 0.303006 0.732503 Se\n0.973242 0.339773 0.553444 Se\n0.224553 0.037608 0.606891 Se\n0.275447 0.537608 0.606891 Se\n0.026758 0.660227 0.446556 Se\n0.724553 0.462392 0.393109 Se\n0.795694 0.696994 0.232503 Se\n0.204306 0.196994 0.267497 Se\n0.724553 0.037608 0.893109 Se\n0.293732 0.078983 0.050687 O\n0.189050 0.253256 0.859970 O\n0.634531 0.203222 0.783850 O\n0.134531 0.296778 0.216150 O\n0.893813 0.488434 0.834585 O\n0.914355 0.224359 0.845074 O\n0.904956 0.550697 0.058110 O\n0.585645 0.724359 0.845074 O\n0.106187 0.511566 0.165415 O\n0.365567 0.433789 0.975527 O\n0.585645 0.775641 0.345074 O\n0.147565 0.003713 0.154367 O\n0.373116 0.117779 0.811650 O\n0.401527 0.285659 0.468068 O\n0.074695 0.173299 0.976721 O\n0.921412 0.891246 0.718130 O\n0.852435 0.503713 0.345633 O\n0.793732 0.421017 0.949313 O\n0.365567 0.066211 0.475527 O\n0.598473 0.714341 0.531932 O\n0.884247 0.977092 0.170213 O\n0.365469 0.796778 0.216150 O\n0.404956 0.949303 0.941890 O\n0.647565 0.003713 0.345633 O\n0.574695 0.326701 0.023279 O\n0.147565 0.496287 0.654367 O\n0.095044 0.449303 0.941890 O\n0.904956 0.949303 0.558110 O\n0.106187 0.988434 0.665415 O\n0.293732 0.421017 0.550687 O\n0.206268 0.578983 0.050687 O\n0.626884 0.617779 0.688350 O\n0.206268 0.921017 0.550687 O\n0.393813 0.011566 0.165415 O\n0.578588 0.391246 0.718130 O\n0.598473 0.785659 0.031932 O\n0.098473 0.714341 0.968068 O\n0.384247 0.977092 0.329787 O\n0.706268 0.921017 0.949313 O\n0.634433 0.566211 0.024473 O\n0.810950 0.746744 0.140030 O\n0.352435 0.996287 0.654367 O\n0.873116 0.382221 0.188350 O\n0.578588 0.108754 0.218130 O\n0.404956 0.550697 0.441890 O\n0.921412 0.608754 0.218130 O\n0.134433 0.933789 0.975527 O\n0.134433 0.566211 0.475527 O\n0.810950 0.753256 0.640030 O\n0.574695 0.173299 0.523279 O\n0.310950 0.746744 0.359970 O\n0.384247 0.522908 0.829787 O\n0.606187 0.988434 0.834585 O\n0.189050 0.246744 0.359970 O\n0.425305 0.673299 0.976721 O\n0.901527 0.214341 0.531932 O\n0.865567 0.433789 0.524473 O\n0.365469 0.703222 0.716150 O\n0.095044 0.050697 0.441890 O\n0.873116 0.117779 0.688350 O\n0.925305 0.826701 0.023279 O\n0.647565 0.496287 0.845633 O\n0.115753 0.477092 0.329787 O\n0.595044 0.449303 0.558110 O\n0.634433 0.933789 0.524473 O\n0.414355 0.275641 0.154926 O\n0.893813 0.011566 0.334585 O\n0.134531 0.203222 0.716150 O\n0.126884 0.882221 0.311650 O\n0.425305 0.826701 0.476721 O\n0.925305 0.673299 0.523279 O\n0.595044 0.050697 0.058110 O\n0.634531 0.296778 0.283850 O\n0.352435 0.503713 0.154367 O\n0.310950 0.753256 0.859970 O\n0.126884 0.617779 0.811650 O\n0.421412 0.891246 0.781870 O\n0.401527 0.214341 0.968068 O\n0.626884 0.882221 0.188350 O\n0.901527 0.285659 0.031932 O\n0.078588 0.108754 0.281870 O\n0.085645 0.775641 0.154926 O\n0.606187 0.511566 0.334585 O\n0.689050 0.253256 0.640030 O\n0.373116 0.382221 0.311650 O\n0.793732 0.078983 0.449313 O\n0.421412 0.608754 0.281870 O\n0.706268 0.578983 0.449313 O\n0.615753 0.477092 0.170213 O\n0.085645 0.724359 0.654926 O\n0.074695 0.326701 0.476721 O\n0.393813 0.488434 0.665415 O\n0.078588 0.391246 0.781870 O\n0.884247 0.522908 0.670213 O\n0.865567 0.066211 0.024473 O\n0.852435 0.996287 0.845633 O\n0.098473 0.785659 0.468068 O\n0.115753 0.022908 0.829787 O\n0.689050 0.246744 0.140030 O\n0.914355 0.275641 0.345074 O\n0.865469 0.796778 0.283850 O\n0.615753 0.022908 0.670213 O\n0.865469 0.703222 0.783850 O\n0.414355 0.224359 0.654926 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Np",
"Se",
"O"
],
"chemical_system": "Np-O-Se",
"density": 6.503367329751079,
"density_atomic": 0.06437733135707668,
"volume": 2361.079541444698,
"volume_molar": 9.354442989563305,
"formula_full": "Np24 Se24 O104",
"formula_reduced": "Np3Se3O13",
"formula_anonymous": "A3B3C13",
"energy": -1270.3335180800002,
"energy_per_atom": -8.357457355789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1198.88551808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.1373207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.162000Z",
"spacegroup": 61
},
{
"id": "mp-1199577",
"created_at": "2022-09-04T14:40:37.365710Z",
"structure_string": "H56 C56 N24 O48\n1.0\n11.198347 0.000000 0.000000\n0.000000 15.779092 0.000000\n0.000000 0.000000 12.797684\nH C N O\n56 56 24 48\ndirect\n0.768135 0.143536 0.162640 H\n0.731865 0.856464 0.662640 H\n0.268135 0.356464 0.837360 H\n0.231865 0.643536 0.337360 H\n0.231865 0.856464 0.837360 H\n0.268135 0.143536 0.337360 H\n0.731865 0.643536 0.162640 H\n0.768135 0.356464 0.662640 H\n0.119711 0.076360 0.176619 H\n0.380289 0.923640 0.676619 H\n0.619711 0.423640 0.823381 H\n0.880289 0.576360 0.323381 H\n0.880289 0.923640 0.823381 H\n0.619711 0.076360 0.323381 H\n0.380289 0.576360 0.176619 H\n0.119711 0.423640 0.676619 H\n0.020319 0.090889 0.311234 H\n0.479681 0.909111 0.811234 H\n0.520319 0.409111 0.688766 H\n0.979681 0.590889 0.188766 H\n0.979681 0.909111 0.688766 H\n0.520319 0.090889 0.188766 H\n0.479681 0.590889 0.311234 H\n0.020319 0.409111 0.811234 H\n0.732738 0.360414 0.141956 H\n0.767262 0.639586 0.641956 H\n0.232738 0.139586 0.858044 H\n0.267262 0.860414 0.358044 H\n0.267262 0.639586 0.858044 H\n0.232738 0.360414 0.358044 H\n0.767262 0.860414 0.141956 H\n0.732738 0.139586 0.641956 H\n0.912316 0.374628 0.103509 H\n0.587684 0.625372 0.603509 H\n0.412316 0.125372 0.896491 H\n0.087684 0.874628 0.396491 H\n0.087684 0.625372 0.896491 H\n0.412316 0.374628 0.396491 H\n0.587684 0.874628 0.103509 H\n0.912316 0.125372 0.603509 H\n0.930411 0.200070 0.923161 H\n0.569589 0.799930 0.423161 H\n0.430411 0.299930 0.076839 H\n0.069589 0.700070 0.576839 H\n0.069589 0.799930 0.076839 H\n0.430411 0.200070 0.576839 H\n0.569589 0.700070 0.923161 H\n0.930411 0.299930 0.423161 H\n0.716688 0.032221 0.933820 H\n0.783312 0.967779 0.433820 H\n0.216688 0.467779 0.066180 H\n0.283312 0.532221 0.566180 H\n0.283312 0.967779 0.066180 H\n0.216688 0.032221 0.566180 H\n0.783312 0.532221 0.933820 H\n0.716688 0.467779 0.433820 H\n0.844063 0.161276 0.112745 C\n0.655937 0.838724 0.612745 C\n0.344063 0.338724 0.887255 C\n0.155937 0.661276 0.387255 C\n0.155937 0.838724 0.887255 C\n0.344063 0.161276 0.387255 C\n0.655937 0.661276 0.112745 C\n0.844063 0.338724 0.612745 C\n0.053323 0.098410 0.118517 C\n0.446677 0.901590 0.618517 C\n0.553323 0.401590 0.881483 C\n0.946677 0.598410 0.381483 C\n0.946677 0.901590 0.881483 C\n0.553323 0.098410 0.381483 C\n0.446677 0.598410 0.118517 C\n0.053323 0.401590 0.618517 C\n0.939304 0.118462 0.275453 C\n0.560696 0.881538 0.775453 C\n0.439304 0.381538 0.724547 C\n0.060696 0.618462 0.224547 C\n0.060696 0.881538 0.724547 C\n0.439304 0.118462 0.224547 C\n0.560696 0.618462 0.275453 C\n0.939304 0.381538 0.775453 C\n0.730090 0.290592 0.143855 C\n0.769910 0.709408 0.643855 C\n0.230090 0.209408 0.856145 C\n0.269910 0.790592 0.356145 C\n0.269910 0.709408 0.856145 C\n0.230090 0.290592 0.356145 C\n0.769910 0.790592 0.143855 C\n0.730090 0.209408 0.643855 C\n0.935857 0.307248 0.091426 C\n0.564143 0.692752 0.591426 C\n0.435857 0.192752 0.908574 C\n0.064143 0.807248 0.408574 C\n0.064143 0.692752 0.908574 C\n0.435857 0.307248 0.408574 C\n0.564143 0.807248 0.091426 C\n0.935857 0.192752 0.591426 C\n0.871934 0.144201 0.917153 C\n0.628066 0.855799 0.417153 C\n0.371933 0.355799 0.082847 C\n0.128066 0.644201 0.582847 C\n0.128066 0.855799 0.082847 C\n0.371933 0.144201 0.582847 C\n0.628066 0.644201 0.917153 C\n0.871934 0.355799 0.417153 C\n0.733953 0.056143 0.013232 C\n0.766047 0.943857 0.513232 C\n0.233953 0.443857 0.986768 C\n0.266047 0.556143 0.486768 C\n0.266047 0.943857 0.986768 C\n0.233953 0.056143 0.486768 C\n0.766047 0.556143 0.013232 C\n0.733953 0.443857 0.513232 C\n0.949527 0.128358 0.166918 N\n0.550473 0.871642 0.666918 N\n0.449527 0.371642 0.833082 N\n0.050473 0.628358 0.333082 N\n0.050473 0.871642 0.833082 N\n0.449527 0.128358 0.333082 N\n0.550473 0.628358 0.166918 N\n0.949527 0.371642 0.666918 N\n0.838627 0.253825 0.110998 N\n0.661373 0.746175 0.610998 N\n0.338627 0.246175 0.889002 N\n0.161373 0.753825 0.389002 N\n0.161373 0.746175 0.889002 N\n0.338627 0.253825 0.389002 N\n0.661373 0.753825 0.110998 N\n0.838627 0.246175 0.610998 N\n0.818772 0.120907 0.012992 N\n0.681228 0.879093 0.512992 N\n0.318772 0.379093 0.987008 N\n0.181228 0.620907 0.487008 N\n0.181228 0.879093 0.987008 N\n0.318772 0.120907 0.487008 N\n0.681228 0.620907 0.012992 N\n0.818772 0.379093 0.512992 N\n0.068929 0.095193 0.024471 O\n0.431071 0.904807 0.524471 O\n0.568929 0.404807 0.975529 O\n0.931071 0.595193 0.475529 O\n0.931071 0.904807 0.975529 O\n0.568929 0.095193 0.475529 O\n0.431071 0.595193 0.024471 O\n0.068929 0.404807 0.524471 O\n0.849649 0.137888 0.324340 O\n0.650351 0.862112 0.824340 O\n0.349649 0.362112 0.675660 O\n0.150351 0.637888 0.175660 O\n0.150351 0.862112 0.675660 O\n0.349649 0.137888 0.175660 O\n0.650351 0.637888 0.324340 O\n0.849649 0.362112 0.824340 O\n0.643381 0.249110 0.170478 O\n0.856619 0.750890 0.670478 O\n0.143381 0.250890 0.829522 O\n0.356619 0.749110 0.329522 O\n0.356619 0.750890 0.829522 O\n0.143381 0.249110 0.329522 O\n0.856619 0.749110 0.170478 O\n0.643381 0.250890 0.670478 O\n0.034454 0.282339 0.064701 O\n0.465546 0.717661 0.564701 O\n0.534454 0.217661 0.935299 O\n0.965546 0.782339 0.435299 O\n0.965546 0.717661 0.935299 O\n0.534454 0.282339 0.435299 O\n0.465546 0.782339 0.064701 O\n0.034454 0.217661 0.564701 O\n0.852112 0.106072 0.836073 O\n0.647888 0.893928 0.336073 O\n0.352112 0.393928 0.163927 O\n0.147888 0.606072 0.663927 O\n0.147888 0.893928 0.163927 O\n0.352112 0.106072 0.663927 O\n0.647888 0.606072 0.836073 O\n0.852112 0.393928 0.336073 O\n0.685324 0.029980 0.092657 O\n0.814676 0.970020 0.592657 O\n0.185324 0.470020 0.907343 O\n0.314676 0.529980 0.407343 O\n0.314676 0.970020 0.907343 O\n0.185324 0.029980 0.407343 O\n0.814676 0.529980 0.092657 O\n0.685324 0.470020 0.592657 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.3461266147594797,
"density_atomic": 0.08136741362522112,
"volume": 2261.3475321644764,
"volume_molar": 7.401170188028861,
"formula_full": "H56 C56 N24 O48",
"formula_reduced": "H7C7(NO2)3",
"formula_anonymous": "A3B6C7D7",
"energy": -1270.27304397,
"energy_per_atom": -6.903657847663043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1228.63304397,
"band_gap": 3.637,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1727477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.031000Z",
"spacegroup": 61
},
{
"id": "mp-849804",
"created_at": "2022-09-04T14:47:29.650972Z",
"structure_string": "Li24 Fe24 Si24 O96\n1.0\n4.981307 -8.627877 0.000000\n4.981307 8.627877 0.000000\n0.000000 0.000000 24.549935\nLi Fe Si O\n24 24 24 96\ndirect\n0.028517 0.967133 0.692236 Li\n0.036815 0.597106 0.033733 Li\n0.059040 0.450389 0.194091 Li\n0.047048 0.469466 0.847945 Li\n0.391349 0.940960 0.860758 Li\n0.422418 0.952952 0.514612 Li\n0.032867 0.061384 0.025569 Li\n0.061384 0.028517 0.858903 Li\n0.560292 0.963185 0.700400 Li\n0.402894 0.439708 0.367066 Li\n0.530534 0.577582 0.181279 Li\n0.549611 0.608651 0.527424 Li\n0.450389 0.391349 0.027424 Li\n0.469466 0.422418 0.681279 Li\n0.597106 0.560292 0.867066 Li\n0.439708 0.036815 0.200400 Li\n0.938616 0.971483 0.358903 Li\n0.967133 0.938616 0.525569 Li\n0.577582 0.047048 0.014612 Li\n0.608651 0.059040 0.360758 Li\n0.952952 0.530534 0.347945 Li\n0.940960 0.549611 0.694091 Li\n0.963185 0.402894 0.533733 Li\n0.971483 0.032867 0.192236 Li\n0.096279 0.822426 0.270197 Fe\n0.077560 0.753024 0.916518 Fe\n0.118335 0.741496 0.591581 Fe\n0.307355 0.673243 0.755999 Fe\n0.326757 0.634112 0.089332 Fe\n0.365888 0.692645 0.422666 Fe\n0.177574 0.273853 0.603531 Fe\n0.258504 0.376839 0.924915 Fe\n0.246976 0.324536 0.249851 Fe\n0.623161 0.881665 0.258248 Fe\n0.675464 0.922440 0.583184 Fe\n0.273853 0.096279 0.436864 Fe\n0.726147 0.903721 0.936864 Fe\n0.324536 0.077560 0.083184 Fe\n0.376839 0.118335 0.758248 Fe\n0.753024 0.675464 0.749851 Fe\n0.741496 0.623161 0.424915 Fe\n0.822426 0.726147 0.103531 Fe\n0.634112 0.307355 0.922666 Fe\n0.673243 0.365888 0.589332 Fe\n0.692645 0.326757 0.255999 Fe\n0.881665 0.258504 0.091581 Fe\n0.922440 0.246976 0.416518 Fe\n0.903721 0.177574 0.770197 Fe\n0.086230 0.790293 0.788552 Si\n0.075645 0.746701 0.465378 Si\n0.135567 0.766866 0.142141 Si\n0.276226 0.642951 0.297901 Si\n0.366724 0.723774 0.964567 Si\n0.357049 0.633276 0.631234 Si\n0.233134 0.368701 0.475475 Si\n0.209707 0.295937 0.121886 Si\n0.253299 0.328944 0.798712 Si\n0.631299 0.864433 0.808808 Si\n0.671056 0.924355 0.132045 Si\n0.704063 0.913770 0.455219 Si\n0.295937 0.086230 0.955219 Si\n0.328944 0.075645 0.632045 Si\n0.368701 0.135567 0.308808 Si\n0.746701 0.671056 0.298712 Si\n0.790293 0.704063 0.621886 Si\n0.766866 0.631299 0.975475 Si\n0.642951 0.366724 0.131234 Si\n0.633276 0.276226 0.464567 Si\n0.723774 0.357049 0.797901 Si\n0.864433 0.233134 0.642141 Si\n0.924355 0.253299 0.965378 Si\n0.913770 0.209707 0.288552 Si\n0.022688 0.750383 0.090387 O\n0.097120 0.923167 0.470740 O\n0.015519 0.685401 0.844216 O\n0.129788 0.964991 0.925255 O\n0.041400 0.759417 0.197670 O\n0.014749 0.659178 0.524623 O\n0.236945 0.957844 0.807356 O\n0.127807 0.670765 0.305829 O\n0.126104 0.687915 0.746140 O\n0.297873 0.945281 0.584587 O\n0.302004 0.932736 0.137262 O\n0.173072 0.623581 0.138944 O\n0.248650 0.772666 0.453595 O\n0.188994 0.609001 0.611845 O\n0.067264 0.369268 0.470595 O\n0.272497 0.763416 0.917937 O\n0.054719 0.352591 0.917920 O\n0.042156 0.279101 0.140690 O\n0.035009 0.164797 0.258589 O\n0.076833 0.173953 0.804074 O\n0.269707 0.684056 0.022289 O\n0.236584 0.509081 0.251270 O\n0.315944 0.585651 0.355622 O\n0.227334 0.475984 0.786928 O\n0.414349 0.730293 0.688955 O\n0.420007 0.811006 0.278512 O\n0.450509 0.826928 0.805610 O\n0.312085 0.438190 0.079473 O\n0.329235 0.457041 0.639162 O\n0.376419 0.549491 0.472277 O\n0.240583 0.281982 0.531004 O\n0.390999 0.579993 0.945179 O\n0.490919 0.727503 0.584604 O\n0.542959 0.872193 0.972495 O\n0.561810 0.873896 0.412806 O\n0.164797 0.129788 0.091922 O\n0.249617 0.272305 0.423720 O\n0.314599 0.330118 0.177549 O\n0.173953 0.097120 0.637407 O\n0.340822 0.355571 0.857956 O\n0.524016 0.751350 0.120261 O\n0.279101 0.236945 0.974023 O\n0.644429 0.985251 0.191290 O\n0.352591 0.297873 0.751253 O\n0.369268 0.302004 0.303928 O\n0.669882 0.984481 0.510883 O\n0.718018 0.958600 0.864337 O\n0.272305 0.022688 0.257054 O\n0.727695 0.977312 0.757054 O\n0.281982 0.041400 0.364337 O\n0.330118 0.015519 0.010883 O\n0.630732 0.697996 0.803928 O\n0.647409 0.702127 0.251253 O\n0.355571 0.014749 0.691290 O\n0.720899 0.763055 0.474023 O\n0.475984 0.248650 0.620261 O\n0.659178 0.644429 0.357956 O\n0.826047 0.902880 0.137407 O\n0.685401 0.669882 0.677549 O\n0.750383 0.727695 0.923720 O\n0.835203 0.870212 0.591922 O\n0.438190 0.126104 0.912806 O\n0.457041 0.127807 0.472495 O\n0.509081 0.272497 0.084604 O\n0.609001 0.420007 0.445179 O\n0.759417 0.718018 0.031004 O\n0.623581 0.450509 0.972277 O\n0.670765 0.542959 0.139162 O\n0.687915 0.561810 0.579473 O\n0.549491 0.173072 0.305610 O\n0.579993 0.188994 0.778512 O\n0.585651 0.269707 0.188955 O\n0.772666 0.524016 0.286928 O\n0.684056 0.414349 0.855622 O\n0.763416 0.490919 0.751270 O\n0.730293 0.315944 0.522289 O\n0.923167 0.826047 0.304074 O\n0.964991 0.835203 0.758589 O\n0.957844 0.720899 0.640690 O\n0.945281 0.647409 0.417920 O\n0.727503 0.236584 0.417937 O\n0.932736 0.630732 0.970595 O\n0.811006 0.390999 0.111845 O\n0.751350 0.227334 0.953595 O\n0.826928 0.376419 0.638944 O\n0.697996 0.067264 0.637262 O\n0.702127 0.054719 0.084587 O\n0.873896 0.312085 0.246140 O\n0.872193 0.329235 0.805829 O\n0.763055 0.042156 0.307356 O\n0.985251 0.340822 0.024623 O\n0.958600 0.240583 0.697670 O\n0.870212 0.035009 0.425255 O\n0.984481 0.314599 0.344216 O\n0.902880 0.076833 0.970740 O\n0.977312 0.249617 0.590387 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.924809051007652,
"density_atomic": 0.07961257775220422,
"volume": 2110.2193239227026,
"volume_molar": 7.5643082161515185,
"formula_full": "Li24 Fe24 Si24 O96",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -1270.17226258,
"energy_per_atom": -7.56054918202381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.07626258,
"band_gap": 2.9513000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0071493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.255000Z",
"spacegroup": 169
},
{
"id": "mp-728279",
"created_at": "2022-09-04T14:41:31.178774Z",
"structure_string": "Os20 Pd4 C64 O64\n1.0\n10.252484 0.000000 0.000000\n0.000000 15.443130 0.000000\n0.000000 0.000000 17.590253\nOs Pd C O\n20 4 64 64\ndirect\n0.750171 0.186240 0.290078 Os\n0.249829 0.686240 0.709922 Os\n0.250171 0.686240 0.209922 Os\n0.749829 0.186240 0.790078 Os\n0.635983 0.330370 0.219192 Os\n0.364017 0.830370 0.780808 Os\n0.135983 0.830370 0.280808 Os\n0.864017 0.330370 0.719192 Os\n0.516930 0.167623 0.211038 Os\n0.483070 0.667623 0.788962 Os\n0.016930 0.667623 0.288962 Os\n0.983070 0.167623 0.711038 Os\n0.475865 0.235121 0.491946 Os\n0.524135 0.735121 0.508054 Os\n0.975865 0.735121 0.008054 Os\n0.024135 0.235121 0.991946 Os\n0.288999 0.323321 0.410976 Os\n0.711001 0.823321 0.589024 Os\n0.788999 0.823321 0.089024 Os\n0.211001 0.323321 0.910976 Os\n0.520405 0.258815 0.348730 Pd\n0.479595 0.758815 0.651270 Pd\n0.020405 0.758815 0.151270 Pd\n0.979595 0.258815 0.848730 Pd\n0.730787 0.089868 0.357067 C\n0.269213 0.589868 0.642933 C\n0.230787 0.589868 0.142933 C\n0.769213 0.089868 0.857067 C\n0.903558 0.140833 0.244889 C\n0.096442 0.640833 0.755111 C\n0.403558 0.640833 0.255111 C\n0.596442 0.140833 0.744889 C\n0.843628 0.249356 0.365530 C\n0.156372 0.749356 0.634470 C\n0.343628 0.749356 0.134470 C\n0.656372 0.249356 0.865530 C\n0.713364 0.411951 0.287013 C\n0.286636 0.911951 0.712987 C\n0.213364 0.911951 0.212987 C\n0.786636 0.411951 0.787013 C\n0.699660 0.385089 0.129620 C\n0.300340 0.885089 0.870380 C\n0.199660 0.885089 0.370380 C\n0.800340 0.385089 0.629620 C\n0.481396 0.396491 0.210361 C\n0.518604 0.896491 0.789639 C\n0.981396 0.896491 0.289639 C\n0.018604 0.396491 0.710361 C\n0.345449 0.211604 0.197817 C\n0.654551 0.711604 0.802183 C\n0.845449 0.711604 0.302183 C\n0.154551 0.211604 0.697817 C\n0.510696 0.102875 0.118960 C\n0.489304 0.602875 0.881040 C\n0.010696 0.602875 0.381040 C\n0.989304 0.102875 0.618960 C\n0.455556 0.073823 0.270676 C\n0.544444 0.573823 0.729324 C\n0.955556 0.573823 0.229324 C\n0.044444 0.073823 0.770676 C\n0.463414 0.312174 0.573421 C\n0.536586 0.812174 0.426579 C\n0.963414 0.812174 0.926579 C\n0.036586 0.312174 0.073421 C\n0.630716 0.177683 0.529217 C\n0.369284 0.677683 0.470783 C\n0.130716 0.677683 0.970783 C\n0.869284 0.177683 0.029217 C\n0.362703 0.156863 0.537775 C\n0.637297 0.656863 0.462225 C\n0.862703 0.656863 0.962225 C\n0.137297 0.156863 0.037775 C\n0.178594 0.343684 0.495379 C\n0.821406 0.843684 0.504621 C\n0.678594 0.843684 0.004621 C\n0.321406 0.343684 0.995379 C\n0.221798 0.207016 0.389567 C\n0.778202 0.707016 0.610433 C\n0.721798 0.707016 0.110433 C\n0.278202 0.207016 0.889567 C\n0.402368 0.424123 0.426563 C\n0.597632 0.924123 0.573437 C\n0.902368 0.924123 0.073437 C\n0.097632 0.424123 0.926563 C\n0.175151 0.381474 0.338271 C\n0.824849 0.881474 0.661729 C\n0.675151 0.881474 0.161729 C\n0.324849 0.381474 0.838271 C\n0.715134 0.035694 0.402110 O\n0.284866 0.535694 0.597890 O\n0.215134 0.535694 0.097890 O\n0.784866 0.035694 0.902110 O\n0.997968 0.113943 0.216465 O\n0.002032 0.613943 0.783535 O\n0.497968 0.613943 0.283535 O\n0.502032 0.113943 0.716465 O\n0.894743 0.286219 0.415138 O\n0.105257 0.786219 0.584862 O\n0.394743 0.786219 0.084862 O\n0.605257 0.286219 0.915138 O\n0.749673 0.460732 0.332739 O\n0.250327 0.960732 0.667261 O\n0.249673 0.960732 0.167261 O\n0.750327 0.460732 0.832739 O\n0.737765 0.417889 0.074323 O\n0.262235 0.917889 0.925677 O\n0.237765 0.917889 0.425677 O\n0.762235 0.417889 0.574323 O\n0.386323 0.437959 0.209613 O\n0.613677 0.937959 0.790387 O\n0.886323 0.937959 0.290387 O\n0.113677 0.437959 0.709613 O\n0.238469 0.237390 0.196940 O\n0.761531 0.737390 0.803060 O\n0.738469 0.737390 0.303060 O\n0.261531 0.237390 0.696940 O\n0.509318 0.062100 0.063323 O\n0.490682 0.562100 0.936677 O\n0.009318 0.562100 0.436677 O\n0.990682 0.062100 0.563323 O\n0.412210 0.022670 0.312056 O\n0.587790 0.522670 0.687944 O\n0.912210 0.522670 0.187944 O\n0.087790 0.022670 0.812056 O\n0.462906 0.367012 0.618480 O\n0.537094 0.867012 0.381520 O\n0.962906 0.867012 0.881520 O\n0.037094 0.367012 0.118480 O\n0.717076 0.144909 0.560590 O\n0.282924 0.644909 0.439410 O\n0.217076 0.644909 0.939410 O\n0.782924 0.144909 0.060590 O\n0.288468 0.103943 0.556168 O\n0.711532 0.603943 0.443832 O\n0.788468 0.603943 0.943832 O\n0.211532 0.103943 0.056168 O\n0.116030 0.352411 0.549900 O\n0.883970 0.852411 0.450100 O\n0.616030 0.852411 0.950100 O\n0.383970 0.352411 0.049900 O\n0.174075 0.140052 0.378801 O\n0.825925 0.640052 0.621199 O\n0.674075 0.640052 0.121199 O\n0.325925 0.140052 0.878801 O\n0.462453 0.486681 0.437079 O\n0.537547 0.986681 0.562921 O\n0.962453 0.986681 0.062921 O\n0.037547 0.486681 0.937079 O\n0.100984 0.417502 0.299900 O\n0.899016 0.917502 0.700100 O\n0.600984 0.917502 0.200100 O\n0.399016 0.417502 0.799900 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Os",
"Pd",
"C",
"O"
],
"chemical_system": "C-O-Os-Pd",
"density": 3.5910391518229927,
"density_atomic": 0.05457667513041859,
"volume": 2785.0725541043817,
"volume_molar": 11.03427562344033,
"formula_full": "Os20 Pd4 C64 O64",
"formula_reduced": "Os5Pd(CO)16",
"formula_anonymous": "AB5C16D16",
"energy": -1269.53615826,
"energy_per_atom": -8.352211567500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1225.56815826,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0707071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.271000Z",
"spacegroup": 33
}
]
}