HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=11526",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=11524",
"results": [
{
"id": "mp-770764",
"created_at": "2022-09-04T14:41:18.099151Z",
"structure_string": "Li8 Fe4 B20 O40\n1.0\n15.296156 0.000000 0.000000\n0.000000 7.255661 0.000000\n0.000000 0.103347 7.267933\nLi Fe B O\n8 4 20 40\ndirect\n0.829844 0.899872 0.999904 Li\n0.670156 0.899872 0.499904 Li\n0.072605 0.694220 0.588850 Li\n0.427395 0.694220 0.088850 Li\n0.572605 0.305780 0.911150 Li\n0.927395 0.305780 0.411150 Li\n0.329844 0.100128 0.500096 Li\n0.170156 0.100128 0.000096 Li\n0.876276 0.850079 0.535715 Fe\n0.623724 0.850079 0.035715 Fe\n0.376276 0.149921 0.964285 Fe\n0.123724 0.149921 0.464285 Fe\n0.973565 0.797885 0.907507 B\n0.526435 0.797885 0.407507 B\n0.222874 0.784117 0.521362 B\n0.277126 0.784117 0.021362 B\n0.496905 0.753562 0.733083 B\n0.003095 0.753562 0.233083 B\n0.379642 0.681407 0.505878 B\n0.120358 0.681407 0.005878 B\n0.743278 0.542136 0.500501 B\n0.756722 0.542136 0.000501 B\n0.243278 0.457864 0.999499 B\n0.256722 0.457864 0.499499 B\n0.879643 0.318593 0.994122 B\n0.620358 0.318593 0.494122 B\n0.996905 0.246438 0.766917 B\n0.503095 0.246438 0.266917 B\n0.722874 0.215883 0.978638 B\n0.777126 0.215883 0.478638 B\n0.473565 0.202115 0.592493 B\n0.026435 0.202115 0.092493 B\n0.156920 0.909751 0.537292 O\n0.343080 0.909751 0.037292 O\n0.910635 0.849876 0.784330 O\n0.589365 0.849876 0.284330 O\n0.191017 0.829582 0.994385 O\n0.549301 0.830929 0.592810 O\n0.308983 0.829582 0.494385 O\n0.950699 0.830929 0.092810 O\n0.525917 0.750100 0.912429 O\n0.974083 0.750100 0.412429 O\n0.769525 0.722445 0.510732 O\n0.052322 0.721582 0.861725 O\n0.730475 0.722445 0.010732 O\n0.447678 0.721582 0.361725 O\n0.417832 0.682078 0.690820 O\n0.082168 0.682078 0.190820 O\n0.196015 0.598428 0.537594 O\n0.303985 0.598428 0.037594 O\n0.658063 0.498698 0.528629 O\n0.158063 0.501302 0.971371 O\n0.841937 0.498698 0.028629 O\n0.341937 0.501302 0.471371 O\n0.696015 0.401572 0.962406 O\n0.803985 0.401572 0.462406 O\n0.917832 0.317922 0.809180 O\n0.582168 0.317922 0.309180 O\n0.552322 0.278418 0.638275 O\n0.269525 0.277555 0.989268 O\n0.947678 0.278418 0.138275 O\n0.230475 0.277555 0.489268 O\n0.025917 0.249900 0.587571 O\n0.474083 0.249900 0.087571 O\n0.049301 0.169071 0.907190 O\n0.691017 0.170418 0.505615 O\n0.450699 0.169071 0.407190 O\n0.808983 0.170418 0.005615 O\n0.410635 0.150124 0.715670 O\n0.089365 0.150124 0.215670 O\n0.656920 0.090249 0.962708 O\n0.843080 0.090249 0.462708 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.336762362361401,
"density_atomic": 0.08926111218923528,
"volume": 806.622259504885,
"volume_molar": 6.746656648455092,
"formula_full": "Li8 Fe4 B20 O40",
"formula_reduced": "Li2Fe(BO2)5",
"formula_anonymous": "AB2C5D10",
"energy": -571.03875911,
"energy_per_atom": -7.931093876527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.53475911,
"band_gap": 3.0402,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9995512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.069000Z",
"spacegroup": 14
},
{
"id": "mp-776014",
"created_at": "2022-09-04T14:48:20.020404Z",
"structure_string": "K2 V10 Co2 H32 O44\n1.0\n8.885159 0.000000 0.000000\n3.509750 10.223099 0.000000\n2.824675 3.851309 10.138892\nK V Co H O\n2 10 2 32 44\ndirect\n0.320165 0.915864 0.779944 K\n0.679835 0.084136 0.220056 K\n0.384243 0.783577 0.448631 V\n0.696747 0.733947 0.245517 V\n0.350694 0.555820 0.725767 V\n0.673282 0.503717 0.522431 V\n0.366020 0.725064 0.197157 V\n0.633980 0.274936 0.802843 V\n0.326718 0.496283 0.477569 V\n0.649306 0.444180 0.274233 V\n0.303253 0.266053 0.754483 V\n0.615757 0.216423 0.551369 V\n0.774658 0.728178 0.792983 Co\n0.225342 0.271822 0.207017 Co\n0.648224 0.989012 0.816847 H\n0.952160 0.892348 0.837730 H\n0.947451 0.936577 0.655627 H\n0.608177 0.871032 0.958761 H\n0.972479 0.708240 0.957203 H\n0.961177 0.840739 0.575733 H\n0.674900 0.899286 0.558471 H\n0.607056 0.762509 0.601275 H\n0.564378 0.600664 0.999065 H\n0.915667 0.756556 0.418636 H\n0.576862 0.553787 0.877089 H\n0.067408 0.984502 0.117615 H\n0.863939 0.495626 0.711712 H\n0.053294 0.831603 0.364680 H\n0.984344 0.486751 0.248790 H\n0.874348 0.597324 0.036749 H\n0.125652 0.402676 0.963251 H\n0.015656 0.513249 0.751210 H\n0.946706 0.168397 0.635320 H\n0.136061 0.504374 0.288288 H\n0.932592 0.015498 0.882385 H\n0.423138 0.446213 0.122911 H\n0.084333 0.243444 0.581364 H\n0.435622 0.399336 0.000935 H\n0.392944 0.237491 0.398725 H\n0.325100 0.100714 0.441529 H\n0.038823 0.159261 0.424267 H\n0.027521 0.291760 0.042797 H\n0.391823 0.128968 0.041239 H\n0.052549 0.063423 0.344373 H\n0.047840 0.107652 0.162270 H\n0.351776 0.010988 0.183153 H\n0.009232 0.930865 0.871791 O\n0.641737 0.891298 0.862364 O\n0.943189 0.843793 0.665974 O\n0.921398 0.646926 0.945696 O\n0.942632 0.840577 0.411412 O\n0.635530 0.824447 0.633559 O\n0.292536 0.905729 0.512088 O\n0.595800 0.625507 0.901682 O\n0.561336 0.841898 0.345373 O\n0.904603 0.559747 0.730640 O\n0.828868 0.822765 0.162235 O\n0.262876 0.675946 0.789960 O\n0.278689 0.837128 0.304114 O\n0.521777 0.647069 0.589708 O\n0.544361 0.800296 0.130522 O\n0.792882 0.612981 0.414365 O\n0.260766 0.637681 0.553605 O\n0.505852 0.441178 0.837682 O\n0.256854 0.808286 0.078056 O\n0.514665 0.595502 0.381192 O\n0.763106 0.405966 0.666086 O\n0.781909 0.565246 0.204293 O\n0.218091 0.434754 0.795707 O\n0.236894 0.594034 0.333914 O\n0.485335 0.404498 0.618808 O\n0.743146 0.191714 0.921944 O\n0.494148 0.558822 0.162318 O\n0.739234 0.362319 0.446395 O\n0.207118 0.387019 0.585635 O\n0.455639 0.199704 0.869478 O\n0.478223 0.352931 0.410292 O\n0.721311 0.162872 0.695886 O\n0.737124 0.324054 0.210040 O\n0.171132 0.177235 0.837765 O\n0.095397 0.440253 0.269360 O\n0.438664 0.158102 0.654627 O\n0.404200 0.374493 0.098318 O\n0.707464 0.094271 0.487912 O\n0.364470 0.175553 0.366441 O\n0.057368 0.159423 0.588588 O\n0.078602 0.353074 0.054304 O\n0.056811 0.156207 0.334026 O\n0.358263 0.108702 0.137636 O\n0.990768 0.069135 0.128209 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"K",
"V",
"Co",
"H",
"O"
],
"chemical_system": "Co-H-K-O-V",
"density": 2.599485723242754,
"density_atomic": 0.09772467663909033,
"volume": 920.9546973727164,
"volume_molar": 6.162354245735222,
"formula_full": "K2 V10 Co2 H32 O44",
"formula_reduced": "KV5Co(H8O11)2",
"formula_anonymous": "ABC5D16E22",
"energy": -585.04052674,
"energy_per_atom": -6.5004502971111116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.53652674,
"band_gap": 2.0525,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0006046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.866000Z",
"spacegroup": 2
},
{
"id": "mp-1195797",
"created_at": "2022-09-04T14:41:04.272562Z",
"structure_string": "Hg4 Sb14 H4 Xe6 F118\n1.0\n10.321575 0.000000 0.000000\n-2.982733 12.893380 0.000000\n-2.845460 -1.675153 18.943309\nHg Sb H Xe F\n4 14 4 6 118\ndirect\n0.494593 0.098756 0.364766 Hg\n0.505407 0.901244 0.635234 Hg\n0.490622 0.340288 0.106564 Hg\n0.509378 0.659712 0.893436 Hg\n0.410597 0.800316 0.454893 Sb\n0.589403 0.199684 0.545107 Sb\n0.069531 0.014525 0.366059 Sb\n0.930469 0.985475 0.633941 Sb\n0.347571 0.025489 0.147396 Sb\n0.652429 0.974511 0.852604 Sb\n0.821722 0.312944 0.282827 Sb\n0.178278 0.687056 0.717173 Sb\n0.343610 0.369636 0.306797 Sb\n0.656390 0.630364 0.693203 Sb\n0.068357 0.321417 0.054261 Sb\n0.931643 0.678583 0.945739 Sb\n0.578284 0.617087 0.121568 Sb\n0.421716 0.382913 0.878432 Sb\n0.738225 0.006282 0.353574 H\n0.261775 0.993718 0.646426 H\n0.737935 0.302974 0.045617 H\n0.262065 0.697026 0.954383 H\n0.145031 0.316212 0.498954 Xe\n0.854969 0.683788 0.501046 Xe\n0.114736 0.597858 0.209277 Xe\n0.885264 0.402142 0.790723 Xe\n0.884668 0.020630 0.142656 Xe\n0.115332 0.979370 0.857344 Xe\n0.644531 0.995592 0.332039 F\n0.355469 0.004408 0.667961 F\n0.132454 0.365502 0.594770 F\n0.867546 0.634498 0.405230 F\n0.335782 0.386452 0.530727 F\n0.664218 0.613548 0.469273 F\n0.952051 0.254659 0.497986 F\n0.047949 0.745341 0.502014 F\n0.104070 0.451629 0.479373 F\n0.895930 0.548371 0.520627 F\n0.183977 0.196710 0.548264 F\n0.816023 0.803290 0.451736 F\n0.643600 0.270481 0.045818 F\n0.356400 0.729519 0.954182 F\n0.068489 0.732797 0.213653 F\n0.931511 0.267203 0.786347 F\n0.293457 0.684254 0.251457 F\n0.706543 0.315746 0.748543 F\n0.161729 0.640543 0.117733 F\n0.838271 0.359457 0.882267 F\n0.924778 0.554720 0.163471 F\n0.075222 0.445280 0.836529 F\n0.061756 0.597591 0.303844 F\n0.938244 0.402409 0.696156 F\n0.755640 0.907230 0.082918 F\n0.244360 0.092770 0.917082 F\n0.757884 0.098852 0.099178 F\n0.242116 0.901148 0.900822 F\n0.972153 0.906466 0.165845 F\n0.027847 0.093534 0.834155 F\n0.968437 0.027975 0.057442 F\n0.031563 0.972025 0.942558 F\n0.763398 0.972392 0.210154 F\n0.236602 0.027608 0.789846 F\n0.368285 0.665379 0.486981 F\n0.631715 0.334621 0.513019 F\n0.505100 0.758768 0.385622 F\n0.494900 0.241232 0.614378 F\n0.241646 0.778416 0.395271 F\n0.758354 0.221584 0.604729 F\n0.455432 0.942690 0.429142 F\n0.544568 0.057310 0.570858 F\n0.575968 0.836760 0.524995 F\n0.424032 0.163240 0.475005 F\n0.335013 0.853856 0.533586 F\n0.664987 0.146144 0.466414 F\n0.118111 0.973529 0.457059 F\n0.881889 0.026471 0.542941 F\n0.010645 0.875599 0.325134 F\n0.989355 0.124401 0.674866 F\n0.026010 0.064877 0.274935 F\n0.973990 0.935123 0.725065 F\n0.889272 0.015773 0.383438 F\n0.110728 0.984227 0.616562 F\n0.125308 0.160263 0.404730 F\n0.874692 0.839737 0.595270 F\n0.250197 0.026699 0.345538 F\n0.749803 0.973301 0.654462 F\n0.261785 0.979124 0.053452 F\n0.738215 0.020876 0.946548 F\n0.507134 0.985721 0.132890 F\n0.492866 0.014279 0.867110 F\n0.276498 0.899203 0.185429 F\n0.723502 0.100797 0.814571 F\n0.198581 0.081235 0.165734 F\n0.801419 0.918765 0.834266 F\n0.426182 0.162852 0.116691 F\n0.573818 0.837148 0.883309 F\n0.439789 0.085457 0.242541 F\n0.560211 0.914543 0.757459 F\n0.792562 0.434280 0.328374 F\n0.207438 0.565720 0.671626 F\n0.847067 0.188379 0.236521 F\n0.152933 0.811621 0.763479 F\n0.961828 0.394433 0.239543 F\n0.038172 0.605567 0.760457 F\n0.953382 0.300526 0.361627 F\n0.046618 0.699474 0.638373 F\n0.689008 0.320012 0.202108 F\n0.310992 0.679988 0.797892 F\n0.682501 0.226800 0.325621 F\n0.317499 0.773200 0.674379 F\n0.185710 0.275165 0.260457 F\n0.814290 0.724835 0.739543 F\n0.500140 0.464301 0.354098 F\n0.499860 0.535699 0.645902 F\n0.271168 0.485274 0.273334 F\n0.728832 0.514726 0.726666 F\n0.426085 0.360592 0.223331 F\n0.573915 0.639408 0.776669 F\n0.259286 0.376194 0.391023 F\n0.740714 0.623806 0.608977 F\n0.412978 0.254735 0.342235 F\n0.587022 0.745265 0.657765 F\n0.125327 0.423309 0.992869 F\n0.874673 0.576691 0.007131 F\n0.019444 0.212989 0.980541 F\n0.980556 0.787011 0.019459 F\n0.013963 0.225310 0.122372 F\n0.986037 0.774690 0.877628 F\n0.119092 0.430971 0.132027 F\n0.880908 0.569029 0.867973 F\n0.887925 0.345796 0.040491 F\n0.112075 0.654204 0.959509 F\n0.247388 0.296205 0.075946 F\n0.752612 0.703795 0.924054 F\n0.485933 0.724472 0.128726 F\n0.514067 0.275528 0.871274 F\n0.753074 0.704920 0.129033 F\n0.246926 0.295080 0.870967 F\n0.600053 0.602009 0.219867 F\n0.399947 0.397991 0.780133 F\n0.555868 0.620777 0.019730 F\n0.444132 0.379223 0.980270 F\n0.410549 0.509401 0.108733 F\n0.589451 0.490599 0.891267 F\n0.654649 0.493744 0.108492 F\n0.345351 0.506256 0.891508 F\n",
"nsites": 146,
"nelements": 5,
"elements": [
"Hg",
"Sb",
"H",
"Xe",
"F"
],
"chemical_system": "F-H-Hg-Sb-Xe",
"density": 3.6495338932650654,
"density_atomic": 0.05791409271992941,
"volume": 2520.9753471586105,
"volume_molar": 10.398403008958233,
"formula_full": "Hg4 Sb14 H4 Xe6 F118",
"formula_reduced": "Hg2Sb7H2Xe3F59",
"formula_anonymous": "A2B2C3D7E59",
"energy": -589.06459166,
"energy_per_atom": -4.034688983972603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.54859166,
"band_gap": 1.7275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.279000Z",
"spacegroup": 2
},
{
"id": "mp-1201687",
"created_at": "2022-09-04T14:47:54.913554Z",
"structure_string": "Rb4 Nb12 Te8 O48\n1.0\n4.116858 0.000000 0.000000\n0.000000 15.239820 0.000000\n0.000000 0.000000 17.828331\nRb Nb Te O\n4 12 8 48\ndirect\n0.219386 0.074026 0.750000 Rb\n0.780614 0.925974 0.250000 Rb\n0.219386 0.425974 0.250000 Rb\n0.780614 0.574026 0.750000 Rb\n0.240176 0.793141 0.750000 Nb\n0.759824 0.206859 0.250000 Nb\n0.240176 0.706859 0.250000 Nb\n0.759824 0.293141 0.750000 Nb\n0.765554 0.150782 0.569418 Nb\n0.234446 0.849218 0.069418 Nb\n0.765554 0.349218 0.430582 Nb\n0.234446 0.650782 0.930582 Nb\n0.234446 0.849218 0.430582 Nb\n0.765554 0.150782 0.930582 Nb\n0.234446 0.650782 0.569418 Nb\n0.765554 0.349218 0.069418 Nb\n0.613574 0.913730 0.596769 Te\n0.386426 0.086270 0.096769 Te\n0.613574 0.586270 0.403231 Te\n0.386426 0.413730 0.903231 Te\n0.386426 0.086270 0.403231 Te\n0.613574 0.913730 0.903231 Te\n0.386426 0.413730 0.596769 Te\n0.613574 0.586270 0.096769 Te\n0.284769 0.932012 0.523219 O\n0.715231 0.067988 0.023219 O\n0.284769 0.567988 0.476781 O\n0.715231 0.432012 0.976781 O\n0.715231 0.067988 0.476781 O\n0.284769 0.932012 0.976781 O\n0.715231 0.432012 0.523219 O\n0.284769 0.567988 0.023219 O\n0.698511 0.030946 0.627341 O\n0.301489 0.969054 0.127341 O\n0.698511 0.469054 0.372659 O\n0.301489 0.530946 0.872659 O\n0.301489 0.969054 0.372659 O\n0.698511 0.030946 0.872659 O\n0.301489 0.530946 0.627341 O\n0.698511 0.469054 0.127341 O\n0.296517 0.895014 0.673409 O\n0.703483 0.104986 0.173409 O\n0.296517 0.604986 0.326591 O\n0.703483 0.395014 0.826591 O\n0.703483 0.104986 0.326591 O\n0.296517 0.895014 0.826591 O\n0.703483 0.395014 0.673409 O\n0.296517 0.604986 0.173409 O\n0.293046 0.707751 0.667794 O\n0.706954 0.292249 0.167794 O\n0.293046 0.792249 0.332206 O\n0.706954 0.207751 0.832206 O\n0.706954 0.292249 0.332206 O\n0.293046 0.707751 0.832206 O\n0.706954 0.207751 0.667794 O\n0.293046 0.792249 0.167794 O\n0.795697 0.799288 0.750000 O\n0.204303 0.200712 0.250000 O\n0.795697 0.700712 0.250000 O\n0.204303 0.299288 0.750000 O\n0.703515 0.250000 0.500000 O\n0.296485 0.750000 0.000000 O\n0.296485 0.750000 0.500000 O\n0.703515 0.250000 0.000000 O\n0.207914 0.146852 0.567937 O\n0.792086 0.853148 0.067937 O\n0.207914 0.353148 0.432063 O\n0.792086 0.646852 0.932063 O\n0.792086 0.853148 0.432063 O\n0.207914 0.146852 0.932063 O\n0.792086 0.646852 0.567937 O\n0.207914 0.353148 0.067937 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Te",
"O"
],
"chemical_system": "Nb-O-Rb-Te",
"density": 4.8181113709505485,
"density_atomic": 0.06436889931445189,
"volume": 1118.5526048576505,
"volume_molar": 9.355668380440877,
"formula_full": "Rb4 Nb12 Te8 O48",
"formula_reduced": "RbNb3(TeO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -567.53275449,
"energy_per_atom": -7.882399367916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.55675449,
"band_gap": 2.4033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.724000Z",
"spacegroup": 57
},
{
"id": "mp-680061",
"created_at": "2022-09-04T14:46:39.311354Z",
"structure_string": "Rb12 Sn6 Ge18 O54\n1.0\n6.150769 -10.653444 0.000000\n6.150769 10.653444 0.000000\n0.000000 0.000000 10.862912\nRb Sn Ge O\n12 6 18 54\ndirect\n0.650067 0.648115 0.017699 Rb\n0.349933 0.998048 0.482301 Rb\n0.351885 0.001952 0.017699 Rb\n0.648115 0.998048 0.982301 Rb\n0.349933 0.351885 0.982301 Rb\n0.650067 0.001952 0.517699 Rb\n0.998048 0.648115 0.517699 Rb\n0.998048 0.349933 0.017699 Rb\n0.351885 0.349933 0.517699 Rb\n0.001952 0.351885 0.482301 Rb\n0.648115 0.650067 0.482301 Rb\n0.001952 0.650067 0.982301 Rb\n0.333333 0.666667 0.994586 Sn\n0.666667 0.333333 0.005414 Sn\n0.000000 0.000000 0.500000 Sn\n0.666667 0.333333 0.505414 Sn\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.494586 Sn\n0.549012 0.715566 0.739756 Ge\n0.000000 0.178302 0.250000 Ge\n0.178302 0.000000 0.250000 Ge\n0.549012 0.833446 0.239756 Ge\n0.284434 0.833446 0.739756 Ge\n0.166554 0.715566 0.239756 Ge\n0.284434 0.450988 0.239756 Ge\n0.715566 0.549012 0.760244 Ge\n0.166554 0.450988 0.739756 Ge\n0.450988 0.166554 0.760244 Ge\n0.000000 0.821698 0.750000 Ge\n0.833446 0.284434 0.760244 Ge\n0.715566 0.166554 0.260244 Ge\n0.833446 0.549012 0.260244 Ge\n0.450988 0.284434 0.260244 Ge\n0.821698 0.000000 0.750000 Ge\n0.821698 0.821698 0.250000 Ge\n0.178302 0.178302 0.750000 Ge\n0.156119 0.064596 0.115119 O\n0.811522 0.452145 0.387868 O\n0.620553 0.620553 0.750000 O\n0.506375 0.229561 0.613801 O\n0.620553 0.000000 0.250000 O\n0.640623 0.452145 0.887868 O\n0.091523 0.935404 0.384881 O\n0.276814 0.770439 0.886199 O\n0.229561 0.723186 0.386199 O\n0.547855 0.188478 0.887868 O\n0.669446 0.797287 0.200710 O\n0.359377 0.547855 0.112132 O\n0.127841 0.797287 0.700710 O\n0.202713 0.872159 0.200710 O\n0.330554 0.202713 0.799290 O\n0.493625 0.770439 0.386199 O\n0.064596 0.156119 0.384881 O\n0.770439 0.493625 0.113801 O\n0.379447 0.379447 0.250000 O\n0.872159 0.202713 0.299290 O\n0.935404 0.843881 0.615119 O\n0.330554 0.127841 0.299290 O\n0.156119 0.091523 0.615119 O\n0.276814 0.506375 0.386199 O\n0.908477 0.064596 0.615119 O\n0.640623 0.188478 0.387868 O\n0.091523 0.156119 0.884881 O\n0.127841 0.330554 0.200710 O\n0.843881 0.935404 0.884881 O\n0.935404 0.091523 0.115119 O\n0.452145 0.811522 0.112132 O\n0.811522 0.359377 0.887868 O\n0.843881 0.908477 0.384881 O\n0.359377 0.811522 0.612132 O\n0.452145 0.640623 0.612132 O\n0.379447 0.000000 0.750000 O\n0.723186 0.493625 0.613801 O\n0.872159 0.669446 0.799290 O\n0.547855 0.359377 0.387868 O\n0.669446 0.872159 0.700710 O\n0.000000 0.379447 0.750000 O\n0.064596 0.908477 0.884881 O\n0.202713 0.330554 0.700710 O\n0.188478 0.640623 0.112132 O\n0.797287 0.127841 0.799290 O\n0.188478 0.547855 0.612132 O\n0.229561 0.506375 0.886199 O\n0.770439 0.276814 0.613801 O\n0.506375 0.276814 0.113801 O\n0.797287 0.669446 0.299290 O\n0.493625 0.723186 0.886199 O\n0.723186 0.229561 0.113801 O\n0.000000 0.620553 0.250000 O\n0.908477 0.843881 0.115119 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Rb-Sn",
"density": 4.55994069674602,
"density_atomic": 0.06321888156124363,
"volume": 1423.6253122069554,
"volume_molar": 9.525857799565813,
"formula_full": "Rb12 Sn6 Ge18 O54",
"formula_reduced": "Rb2Sn(GeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -571.6903990799999,
"energy_per_atom": -6.352115545333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.59239908,
"band_gap": 2.3752,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.356000Z",
"spacegroup": 165
},
{
"id": "mp-734142",
"created_at": "2022-09-04T14:47:20.003863Z",
"structure_string": "Al8 Si12 H12 O48\n1.0\n6.633812 0.000000 0.000000\n0.000000 12.450070 0.000000\n0.000000 0.094540 12.883907\nAl Si H O\n8 12 12 48\ndirect\n0.117875 0.381348 0.324445 Al\n0.617875 0.618652 0.675555 Al\n0.111535 0.125049 0.182233 Al\n0.611535 0.874951 0.817767 Al\n0.861180 0.326406 0.879577 Al\n0.361180 0.673594 0.120423 Al\n0.863025 0.171660 0.619082 Al\n0.363025 0.828340 0.380918 Al\n0.501453 0.266183 0.255857 Si\n0.001453 0.733817 0.744143 Si\n0.245573 0.237958 0.753401 Si\n0.745573 0.762042 0.246599 Si\n0.121493 0.622595 0.323008 Si\n0.621493 0.377405 0.676992 Si\n0.122136 0.885086 0.175457 Si\n0.622136 0.114914 0.824543 Si\n0.867245 0.322525 0.121536 Si\n0.367245 0.677475 0.878464 Si\n0.871081 0.172074 0.379672 Si\n0.371081 0.827926 0.620328 Si\n0.097734 0.510620 0.507320 H\n0.597734 0.489380 0.492680 H\n0.998272 0.574076 0.631035 H\n0.498272 0.425924 0.368965 H\n0.234445 0.492000 0.611346 H\n0.734445 0.508000 0.388654 H\n0.272810 0.899100 0.915498 H\n0.772810 0.100900 0.084502 H\n0.164273 0.986031 0.005512 H\n0.664273 0.013969 0.994488 H\n0.238707 0.028135 0.883448 H\n0.738707 0.971865 0.116552 H\n0.334058 0.193902 0.201220 O\n0.834058 0.806098 0.798780 O\n0.389281 0.361838 0.326536 O\n0.889281 0.638162 0.673464 O\n0.107185 0.301105 0.835963 O\n0.607185 0.698895 0.164037 O\n0.111114 0.179625 0.665389 O\n0.611114 0.820375 0.334611 O\n0.076350 0.507989 0.384295 O\n0.576350 0.492011 0.615705 O\n0.135201 0.001480 0.112361 O\n0.635201 0.998520 0.887639 O\n0.866541 0.381510 0.006241 O\n0.366541 0.618490 0.993759 O\n0.848619 0.111722 0.494321 O\n0.348619 0.888278 0.505679 O\n0.026216 0.379392 0.197705 O\n0.526216 0.620608 0.802295 O\n0.990806 0.094863 0.300432 O\n0.490806 0.905137 0.699568 O\n0.230219 0.795444 0.105562 O\n0.730219 0.204556 0.894438 O\n0.252162 0.701291 0.395942 O\n0.752162 0.298709 0.604058 O\n0.233556 0.596916 0.214118 O\n0.733556 0.403084 0.785882 O\n0.221707 0.898623 0.288753 O\n0.721707 0.101377 0.711247 O\n0.926006 0.194570 0.106223 O\n0.426006 0.805430 0.893777 O\n0.994415 0.282952 0.398457 O\n0.494415 0.717048 0.601543 O\n0.898744 0.676933 0.302534 O\n0.398744 0.323067 0.697466 O\n0.875812 0.856996 0.183786 O\n0.375812 0.143004 0.816214 O\n0.643035 0.196740 0.335434 O\n0.143035 0.803260 0.664566 O\n0.637886 0.329638 0.169272 O\n0.137886 0.670362 0.830728 O\n0.097902 0.506062 0.586525 O\n0.597902 0.493938 0.413475 O\n0.181360 0.966483 0.923900 O\n0.681360 0.033517 0.076100 O\n0.366487 0.052632 0.522017 O\n0.866487 0.947368 0.477983 O\n0.355900 0.450479 0.988767 O\n0.855900 0.549521 0.011233 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-O-Si",
"density": 2.080073707323547,
"density_atomic": 0.07518088830841052,
"volume": 1064.1002228095563,
"volume_molar": 8.010201655633137,
"formula_full": "Al8 Si12 H12 O48",
"formula_reduced": "Al2Si3(HO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -567.60200535,
"energy_per_atom": -7.095025066875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.62600535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.418000Z",
"spacegroup": 4
},
{
"id": "mp-1244879",
"created_at": "2022-09-04T14:39:29.157480Z",
"structure_string": "In40 O60\n1.0\n11.377718 -0.272319 -0.166132\n-0.290195 11.728137 -0.737147\n-0.178669 -0.701998 11.523073\nIn O\n40 60\ndirect\n0.777628 0.492828 0.310893 In\n0.251842 0.314391 0.083962 In\n0.195832 0.727558 0.788413 In\n0.130528 0.312992 0.772702 In\n0.098461 0.571519 0.977845 In\n0.607594 0.115866 0.666419 In\n0.410972 0.206663 0.882776 In\n0.588038 0.884603 0.194804 In\n0.299321 0.767923 0.091809 In\n0.631542 0.217452 0.411658 In\n0.346753 0.937335 0.693402 In\n0.592230 0.302164 0.124312 In\n0.707821 0.373175 0.761504 In\n0.856674 0.097147 0.201067 In\n0.384805 0.024873 0.075167 In\n0.896524 0.336041 0.073979 In\n0.668719 0.056454 0.959105 In\n0.972756 0.048701 0.487347 In\n0.344200 0.979304 0.391341 In\n0.702717 0.582332 0.625013 In\n0.120171 0.029199 0.940253 In\n0.416811 0.643447 0.611246 In\n0.101724 0.881778 0.224031 In\n0.897745 0.146452 0.751716 In\n0.409524 0.429796 0.344358 In\n0.390835 0.524605 0.984460 In\n0.169104 0.499456 0.539612 In\n0.967566 0.871091 0.743272 In\n0.716008 0.585960 0.010990 In\n0.888734 0.315522 0.520400 In\n0.116799 0.775507 0.504013 In\n0.830701 0.803316 0.310739 In\n0.035745 0.569959 0.238084 In\n0.074418 0.278187 0.300500 In\n0.953399 0.560305 0.742153 In\n0.536392 0.769750 0.868596 In\n0.604515 0.822563 0.515487 In\n0.436840 0.330796 0.636230 In\n0.334568 0.655293 0.325656 In\n0.825566 0.850746 0.018797 In\n0.463291 0.854780 0.042092 O\n0.522777 0.143189 0.030107 O\n0.867152 0.323030 0.871320 O\n0.277195 0.822683 0.284447 O\n0.062143 0.164301 0.848572 O\n0.757317 0.212974 0.089242 O\n0.747193 0.707527 0.488499 O\n0.717182 0.987802 0.116543 O\n0.058954 0.367902 0.464800 O\n0.248989 0.924843 0.534467 O\n0.846175 0.133951 0.385648 O\n0.947159 0.405909 0.256608 O\n0.998347 0.724024 0.634719 O\n0.771026 0.550471 0.825028 O\n0.268682 0.650947 0.932423 O\n0.495260 0.182828 0.526298 O\n0.433258 0.357820 0.028522 O\n0.238992 0.350688 0.259474 O\n0.965819 0.394030 0.828447 O\n0.550674 0.265064 0.780506 O\n0.004418 0.192854 0.135320 O\n0.126134 0.484392 0.716210 O\n0.999780 0.209889 0.616494 O\n0.957103 0.507433 0.062735 O\n0.187079 0.048112 0.307621 O\n0.886597 0.640083 0.305320 O\n0.521030 0.958819 0.606130 O\n0.898360 0.984431 0.635627 O\n0.670844 0.600508 0.434790 O\n0.307918 0.276307 0.749101 O\n0.207724 0.423133 0.961232 O\n0.706396 0.454949 0.129265 O\n0.587820 0.711639 0.674596 O\n0.113090 0.122942 0.383927 O\n0.419059 0.029613 0.841190 O\n0.380097 0.624573 0.149839 O\n0.722335 0.746746 0.131398 O\n0.674909 0.885787 0.361168 O\n0.155397 0.615344 0.387377 O\n0.354715 0.461391 0.544526 O\n0.944385 0.944124 0.916998 O\n0.440754 0.735725 0.466315 O\n0.583861 0.446776 0.649566 O\n0.753112 0.352163 0.401067 O\n0.161444 0.907661 0.784058 O\n0.688125 0.874974 0.892406 O\n0.852549 0.485780 0.600513 O\n0.006025 0.872646 0.398994 O\n0.269251 0.147269 0.006375 O\n0.522174 0.296096 0.290248 O\n0.750111 0.236823 0.624135 O\n0.543908 0.604723 0.929542 O\n0.382114 0.776507 0.762678 O\n0.030314 0.686661 0.868064 O\n0.729625 0.107958 0.808412 O\n0.229001 0.670705 0.608583 O\n0.924734 0.914166 0.183348 O\n0.457599 0.009330 0.252643 O\n0.114595 0.698298 0.138553 O\n0.209450 0.926923 0.067991 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"In",
"O"
],
"chemical_system": "In-O",
"density": 6.024798107821213,
"density_atomic": 0.06534170190203395,
"volume": 1530.4162133690493,
"volume_molar": 9.216381858294609,
"formula_full": "In40 O60",
"formula_reduced": "In2O3",
"formula_anonymous": "A2B3",
"energy": -544.30195949,
"energy_per_atom": -5.443019594899999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.64195949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.44e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.260000Z",
"spacegroup": 1
},
{
"id": "mp-705367",
"created_at": "2022-09-04T14:45:24.557432Z",
"structure_string": "Li2 V8 P14 O48\n1.0\n10.240867 0.000000 0.000000\n-2.647835 10.034329 0.000000\n-3.960655 -4.699495 8.908757\nLi V P O\n2 8 14 48\ndirect\n0.454638 0.753729 0.328031 Li\n0.545362 0.246271 0.671969 Li\n0.488229 0.337216 0.113798 V\n0.001016 0.385878 0.075049 V\n0.998984 0.614122 0.924951 V\n0.984813 0.829361 0.411221 V\n0.015187 0.170639 0.588779 V\n0.511771 0.662784 0.886202 V\n0.499337 0.894873 0.743934 V\n0.500663 0.105127 0.256066 V\n0.801518 0.058558 0.737158 P\n0.751225 0.610089 0.479357 P\n0.226625 0.218000 0.225415 P\n0.248775 0.389911 0.520643 P\n0.739640 0.967015 0.242031 P\n0.732624 0.178428 0.116502 P\n0.267376 0.821572 0.883498 P\n0.773375 0.782000 0.774585 P\n0.807250 0.377542 0.566098 P\n0.198482 0.941442 0.262842 P\n0.192750 0.622458 0.433902 P\n0.260360 0.032985 0.757969 P\n0.749101 0.540440 0.051335 P\n0.250899 0.459560 0.948665 P\n0.118833 0.021331 0.628187 O\n0.624125 0.983638 0.657578 O\n0.635191 0.780641 0.801131 O\n0.881167 0.978669 0.371813 O\n0.162152 0.321177 0.794641 O\n0.143875 0.933567 0.373104 O\n0.134202 0.682662 0.842626 O\n0.368265 0.722067 0.536335 O\n0.089464 0.694132 0.461993 O\n0.865798 0.317338 0.157374 O\n0.653370 0.565159 0.920186 O\n0.871637 0.498184 0.010392 O\n0.365191 0.591335 0.952217 O\n0.379306 0.781093 0.826264 O\n0.164496 0.560785 0.272192 O\n0.356090 0.938926 0.046468 O\n0.146430 0.247372 0.506592 O\n0.853570 0.752628 0.493408 O\n0.663524 0.826798 0.096080 O\n0.861297 0.943727 0.795019 O\n0.623682 0.990356 0.296538 O\n0.856125 0.066433 0.626896 O\n0.376318 0.009644 0.703462 O\n0.631735 0.277933 0.463665 O\n0.375875 0.016362 0.342422 O\n0.606781 0.509526 0.330680 O\n0.643910 0.061074 0.953532 O\n0.910536 0.305868 0.538007 O\n0.113564 0.255485 0.128675 O\n0.620694 0.218907 0.173736 O\n0.151778 0.477484 0.467627 O\n0.837848 0.678823 0.205359 O\n0.835504 0.439215 0.727808 O\n0.634809 0.408665 0.047783 O\n0.127767 0.791654 0.125652 O\n0.886436 0.744515 0.871325 O\n0.393219 0.490474 0.669320 O\n0.186427 0.892412 0.781762 O\n0.364809 0.219359 0.198869 O\n0.872233 0.208346 0.874348 O\n0.813573 0.107588 0.218238 O\n0.308196 0.336591 0.400625 O\n0.128363 0.501816 0.989608 O\n0.138703 0.056273 0.204981 O\n0.848222 0.522516 0.532373 O\n0.346630 0.434841 0.079814 O\n0.336476 0.173202 0.903920 O\n0.691804 0.663409 0.599375 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.9439486005044775,
"density_atomic": 0.07864847773425854,
"volume": 915.465906959792,
"volume_molar": 7.657034100962404,
"formula_full": "Li2 V8 P14 O48",
"formula_reduced": "LiV4P7O24",
"formula_anonymous": "AB4C7D24",
"energy": -581.24566695,
"energy_per_atom": -8.072856485416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.66966695,
"band_gap": 1.9036,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.262000Z",
"spacegroup": 2
},
{
"id": "mp-1204777",
"created_at": "2022-09-04T14:46:03.046338Z",
"structure_string": "Zn4 H48 C24 S16 N8\n1.0\n8.123193 4.788013 0.000000\n-8.123193 4.788013 0.000000\n0.000000 2.214873 18.665929\nZn H C S N\n4 48 24 16 8\ndirect\n0.094369 0.879538 0.361438 Zn\n0.120462 0.905631 0.138562 Zn\n0.905631 0.120462 0.638562 Zn\n0.879538 0.094369 0.861438 Zn\n0.207069 0.476417 0.198058 H\n0.523583 0.792931 0.301942 H\n0.792931 0.523583 0.801942 H\n0.476417 0.207069 0.698058 H\n0.016797 0.310043 0.235226 H\n0.689957 0.983203 0.264774 H\n0.983203 0.689957 0.764774 H\n0.310043 0.016797 0.735226 H\n0.132660 0.470932 0.288523 H\n0.529068 0.867340 0.211477 H\n0.867340 0.529068 0.711477 H\n0.470932 0.132660 0.788523 H\n0.297540 0.464926 0.354584 H\n0.535074 0.702460 0.145416 H\n0.702460 0.535074 0.645416 H\n0.464926 0.297540 0.854584 H\n0.427671 0.381500 0.330906 H\n0.618500 0.572329 0.169094 H\n0.572329 0.618500 0.669094 H\n0.381500 0.427671 0.830906 H\n0.238901 0.258474 0.384118 H\n0.741526 0.761099 0.115882 H\n0.761099 0.741526 0.615882 H\n0.258474 0.238901 0.884118 H\n0.423474 0.652691 0.472589 H\n0.347309 0.576526 0.027411 H\n0.576526 0.347309 0.527411 H\n0.652691 0.423474 0.972589 H\n0.381748 0.600919 0.567264 H\n0.399081 0.618252 0.932736 H\n0.618252 0.399081 0.432736 H\n0.600919 0.381748 0.067264 H\n0.224611 0.498384 0.510543 H\n0.501616 0.775389 0.989457 H\n0.775389 0.501616 0.489457 H\n0.498384 0.224611 0.010543 H\n0.263710 0.894776 0.598182 H\n0.105224 0.736290 0.901818 H\n0.736290 0.105224 0.401818 H\n0.894776 0.263710 0.098182 H\n0.280756 0.726941 0.638693 H\n0.273059 0.719244 0.861307 H\n0.719244 0.273059 0.361307 H\n0.726941 0.280756 0.138693 H\n0.455697 0.897040 0.591243 H\n0.102960 0.544303 0.908757 H\n0.544303 0.102960 0.408757 H\n0.897040 0.455697 0.091243 H\n0.140066 0.396769 0.247373 C\n0.603231 0.859934 0.252627 C\n0.859934 0.603231 0.752627 C\n0.396769 0.140066 0.747373 C\n0.300913 0.355724 0.339882 C\n0.644276 0.699087 0.160118 C\n0.699087 0.644276 0.660118 C\n0.355724 0.300913 0.839882 C\n0.221567 0.188177 0.239235 C\n0.811823 0.778433 0.260765 C\n0.778433 0.811823 0.760765 C\n0.188177 0.221567 0.739235 C\n0.213031 0.781725 0.475526 C\n0.218275 0.786969 0.024474 C\n0.786969 0.218275 0.524474 C\n0.781725 0.213031 0.975526 C\n0.330527 0.615416 0.518418 C\n0.384584 0.669473 0.981582 C\n0.669473 0.384584 0.481582 C\n0.615416 0.330527 0.018418 C\n0.322734 0.819939 0.592653 C\n0.180061 0.677266 0.907347 C\n0.677266 0.180061 0.407347 C\n0.819939 0.322734 0.092653 C\n0.841936 0.854039 0.343122 S\n0.145961 0.158064 0.156878 S\n0.158064 0.145961 0.656878 S\n0.854039 0.841936 0.843122 S\n0.304603 0.074122 0.274738 S\n0.925878 0.695397 0.225262 S\n0.695397 0.925878 0.725262 S\n0.074122 0.304603 0.774738 S\n0.175557 0.685991 0.397362 S\n0.314009 0.824443 0.102638 S\n0.824443 0.314009 0.602638 S\n0.685991 0.175557 0.897362 S\n0.159264 0.931210 0.483581 S\n0.068790 0.840736 0.016419 S\n0.840736 0.068790 0.516419 S\n0.931210 0.159264 0.983581 S\n0.220571 0.308056 0.274292 N\n0.691944 0.779429 0.225708 N\n0.779429 0.691944 0.725708 N\n0.308056 0.220571 0.774292 N\n0.282054 0.739758 0.526870 N\n0.260242 0.717946 0.973130 N\n0.717946 0.260242 0.473130 N\n0.739758 0.282054 0.026870 N\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S-Zn",
"density": 1.3990857894434723,
"density_atomic": 0.0688713033860502,
"volume": 1451.9835560459987,
"volume_molar": 8.744049355714354,
"formula_full": "Zn4 H48 C24 S16 N8",
"formula_reduced": "ZnH12C6(S2N)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -545.6212561,
"energy_per_atom": -5.456212561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.6852561,
"band_gap": 2.4966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.042000Z",
"spacegroup": 15
},
{
"id": "mp-1264019",
"created_at": "2022-09-04T14:44:15.453218Z",
"structure_string": "Mn8 Zn12 Si12 O48\n1.0\n9.735704 0.233415 -3.299154\n-4.800471 8.314659 -3.680320\n0.134762 -0.233415 10.278627\nMn Zn Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.368235 0.750000 0.118235 Zn\n0.131765 0.250000 0.381765 Zn\n0.368235 0.118235 0.250000 Zn\n0.131765 0.381765 0.750000 Zn\n0.868235 0.750000 0.618235 Zn\n0.750000 0.125000 0.375000 Zn\n0.750000 0.625000 0.875000 Zn\n0.631765 0.250000 0.881765 Zn\n0.250000 0.875000 0.625000 Zn\n0.868235 0.618235 0.250000 Zn\n0.631765 0.881765 0.750000 Zn\n0.250000 0.375000 0.125000 Zn\n0.250000 0.125000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.374643 0.250000 0.624643 Si\n0.625357 0.375357 0.250000 Si\n0.125357 0.750000 0.875357 Si\n0.874643 0.124643 0.750000 Si\n0.750000 0.375000 0.625000 Si\n0.374643 0.624643 0.750000 Si\n0.125357 0.875357 0.250000 Si\n0.874643 0.250000 0.124643 Si\n0.625357 0.750000 0.375357 Si\n0.250000 0.625000 0.375000 Si\n0.291653 0.480714 0.372495 O\n0.016426 0.310858 0.895572 O\n0.122103 0.601283 0.902890 O\n0.208347 0.580841 0.189060 O\n0.208347 0.127505 0.019286 O\n0.584714 0.189142 0.205569 O\n0.608219 0.189060 0.480714 O\n0.198393 0.219213 0.597110 O\n0.891781 0.372495 0.580841 O\n0.301607 0.902890 0.280787 O\n0.915286 0.294431 0.310858 O\n0.016426 0.205569 0.120855 O\n0.198393 0.479182 0.601283 O\n0.584714 0.895572 0.379145 O\n0.122103 0.020818 0.219213 O\n0.483574 0.604428 0.189142 O\n0.377897 0.597110 0.898717 O\n0.891781 0.019286 0.310940 O\n0.608219 0.919159 0.127505 O\n0.108219 0.627506 0.419159 O\n0.915286 0.120855 0.604428 O\n0.377897 0.280787 0.479182 O\n0.301607 0.898717 0.020818 O\n0.291653 0.310940 0.919159 O\n0.708347 0.519286 0.627506 O\n0.983574 0.689142 0.104428 O\n0.877897 0.398717 0.097110 O\n0.791653 0.419159 0.810940 O\n0.791653 0.872494 0.980714 O\n0.415286 0.810858 0.794431 O\n0.391781 0.810940 0.519286 O\n0.801607 0.780787 0.402890 O\n0.708347 0.689060 0.080841 O\n0.698393 0.101283 0.979182 O\n0.622103 0.719213 0.520818 O\n0.516426 0.620855 0.705569 O\n0.084714 0.879145 0.395572 O\n0.391781 0.080841 0.872494 O\n0.108219 0.980714 0.689060 O\n0.622103 0.402890 0.101283 O\n0.516426 0.395572 0.810858 O\n0.877897 0.979182 0.780787 O\n0.415286 0.104428 0.620855 O\n0.801607 0.520818 0.398717 O\n0.983574 0.794431 0.879145 O\n0.084714 0.705569 0.689142 O\n0.698393 0.097110 0.719213 O\n0.483574 0.379145 0.294431 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Zn",
"density": 4.631964009344479,
"density_atomic": 0.09579883159461608,
"volume": 835.0832538180562,
"volume_molar": 6.286236126013927,
"formula_full": "Mn8 Zn12 Si12 O48",
"formula_reduced": "Mn2Zn3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -581.06552592,
"energy_per_atom": -7.263319074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.74552592,
"band_gap": 1.255,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0041873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.675000Z",
"spacegroup": 142
},
{
"id": "mp-26077",
"created_at": "2022-09-04T14:41:08.488379Z",
"structure_string": "Li9 Fe9 P12 O48\n1.0\n8.088838 0.000000 0.000000\n0.032610 8.880018 0.000000\n0.040121 1.195495 13.179424\nLi Fe P O\n9 9 12 48\ndirect\n0.863564 0.770511 0.836303 Li\n0.134574 0.241313 0.161828 Li\n0.863510 0.422461 0.171964 Li\n0.362161 0.727389 0.164222 Li\n0.362572 0.406594 0.496355 Li\n0.367060 0.077398 0.826450 Li\n0.631861 0.588784 0.508070 Li\n0.636122 0.260029 0.837082 Li\n0.136579 0.895862 0.494724 Li\n0.489868 0.347378 0.172135 Fe\n0.855351 0.099238 0.501187 Fe\n0.016440 0.829247 0.161761 Fe\n0.005445 0.512704 0.504736 Fe\n0.993916 0.153596 0.827990 Fe\n0.640553 0.933617 0.167273 Fe\n0.143992 0.567459 0.832351 Fe\n0.481894 0.997557 0.499568 Fe\n0.516712 0.670332 0.834404 Fe\n0.305826 0.686148 0.610989 P\n0.316532 0.354101 0.948620 P\n0.809605 0.475572 0.721458 P\n0.795622 0.810938 0.390444 P\n0.189588 0.191182 0.611508 P\n0.187679 0.520886 0.281633 P\n0.682895 0.312981 0.385689 P\n0.700527 0.644636 0.055313 P\n0.304403 0.024113 0.277296 P\n0.202599 0.856000 0.943552 P\n0.692233 0.981362 0.722159 P\n0.815213 0.145952 0.051167 P\n0.918541 0.925319 0.431683 O\n0.071471 0.410577 0.237937 O\n0.638472 0.139680 0.417674 O\n0.636414 0.482666 0.084747 O\n0.360793 0.188993 0.251205 O\n0.308483 0.334696 0.065443 O\n0.928087 0.254438 0.096350 O\n0.133628 0.005118 0.227654 O\n0.634547 0.145688 0.101071 O\n0.871933 0.988777 0.764694 O\n0.375776 0.840865 0.895886 O\n0.080676 0.742023 0.899943 O\n0.700446 0.677249 0.938265 O\n0.642618 0.812516 0.745125 O\n0.361703 0.526509 0.914943 O\n0.355623 0.854958 0.588029 O\n0.301758 0.655560 0.731453 O\n0.934808 0.583736 0.767738 O\n0.301214 0.987302 0.394039 O\n0.688471 0.334743 0.268878 O\n0.136947 0.354201 0.898045 O\n0.637917 0.496154 0.770579 O\n0.622944 0.826303 0.437613 O\n0.126644 0.678526 0.567519 O\n0.430271 0.244166 0.904537 O\n0.810128 0.165966 0.934591 O\n0.423258 0.576080 0.569929 O\n0.811214 0.511369 0.604912 O\n0.431145 0.914764 0.232627 O\n0.863870 0.309706 0.748659 O\n0.796083 0.847239 0.271557 O\n0.859760 0.648603 0.415248 O\n0.138611 0.018770 0.916051 O\n0.859522 0.972868 0.085381 O\n0.134739 0.356979 0.584966 O\n0.188613 0.155044 0.727784 O\n0.138075 0.689485 0.252310 O\n0.574780 0.091592 0.762696 O\n0.187471 0.495073 0.399182 O\n0.570063 0.421182 0.431861 O\n0.202002 0.822157 0.060763 O\n0.579128 0.759678 0.099625 O\n0.696685 0.011413 0.601342 O\n0.863202 0.312062 0.435255 O\n0.366680 0.510482 0.236439 O\n0.873664 0.659244 0.103036 O\n0.065060 0.082804 0.564644 O\n0.361166 0.171340 0.561855 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9902560331695125,
"density_atomic": 0.08239449360208675,
"volume": 946.6652028555527,
"volume_molar": 7.308911672038581,
"formula_full": "Li9 Fe9 P12 O48",
"formula_reduced": "Li3Fe3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -588.03963097,
"energy_per_atom": -7.538969627820513,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.75963097,
"band_gap": 2.0208,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.1845396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.878000Z",
"spacegroup": 1
},
{
"id": "mp-557781",
"created_at": "2022-09-04T14:41:57.341829Z",
"structure_string": "Rb10 Ce2 Ni4 N24 O48\n1.0\n10.962195 0.000000 0.000000\n0.000000 10.962195 0.000000\n0.000000 0.000000 10.962195\nRb Ce Ni N O\n10 2 4 24 48\ndirect\n0.250000 0.250000 0.750000 Rb\n0.250000 0.750000 0.250000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.750000 0.250000 0.250000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.250000 Ni\n0.250000 0.750000 0.750000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.256697 0.257578 0.441525 N\n0.558475 0.743303 0.257578 N\n0.441525 0.743303 0.742422 N\n0.257578 0.558475 0.743303 N\n0.743303 0.742422 0.441525 N\n0.757578 0.058475 0.756697 N\n0.058475 0.756697 0.757578 N\n0.558475 0.256697 0.742422 N\n0.257578 0.441525 0.256697 N\n0.756697 0.242422 0.941525 N\n0.742422 0.558475 0.256697 N\n0.243303 0.242422 0.058475 N\n0.256697 0.742422 0.558475 N\n0.757578 0.941525 0.243303 N\n0.441525 0.256697 0.257578 N\n0.242422 0.941525 0.756697 N\n0.242422 0.058475 0.243303 N\n0.941525 0.756697 0.242422 N\n0.742422 0.441525 0.743303 N\n0.743303 0.257578 0.558475 N\n0.243303 0.757578 0.941525 N\n0.756697 0.757578 0.058475 N\n0.941525 0.243303 0.757578 N\n0.058475 0.243303 0.242422 N\n0.266267 0.000112 0.661493 O\n0.766267 0.500112 0.838507 O\n0.161493 0.766267 0.499888 O\n0.999888 0.338507 0.266267 O\n0.661493 0.266267 0.000112 O\n0.997787 0.850707 0.789263 O\n0.149293 0.789263 0.002213 O\n0.289263 0.502213 0.350707 O\n0.338507 0.733733 0.000112 O\n0.210737 0.997787 0.149293 O\n0.838507 0.766267 0.500112 O\n0.149293 0.210737 0.997787 O\n0.499888 0.161493 0.766267 O\n0.649293 0.289263 0.497787 O\n0.210737 0.002213 0.850707 O\n0.661493 0.733733 0.999888 O\n0.649293 0.710737 0.502213 O\n0.000112 0.661493 0.266267 O\n0.838507 0.233733 0.499888 O\n0.850707 0.210737 0.002213 O\n0.710737 0.502213 0.649293 O\n0.000112 0.338507 0.733733 O\n0.997787 0.149293 0.210737 O\n0.499888 0.838507 0.233733 O\n0.766267 0.499888 0.161493 O\n0.002213 0.149293 0.789263 O\n0.161493 0.233733 0.500112 O\n0.733733 0.000112 0.338507 O\n0.338507 0.266267 0.999888 O\n0.710737 0.497787 0.350707 O\n0.502213 0.350707 0.289263 O\n0.350707 0.289263 0.502213 O\n0.999888 0.661493 0.733733 O\n0.497787 0.649293 0.289263 O\n0.500112 0.838507 0.766267 O\n0.266267 0.999888 0.338507 O\n0.502213 0.649293 0.710737 O\n0.500112 0.161493 0.233733 O\n0.733733 0.999888 0.661493 O\n0.233733 0.499888 0.838507 O\n0.850707 0.789263 0.997787 O\n0.002213 0.850707 0.210737 O\n0.789263 0.002213 0.149293 O\n0.350707 0.710737 0.497787 O\n0.233733 0.500112 0.161493 O\n0.289263 0.497787 0.649293 O\n0.497787 0.350707 0.710737 O\n0.789263 0.997787 0.850707 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Rb",
"Ce",
"Ni",
"N",
"O"
],
"chemical_system": "Ce-N-Ni-O-Rb",
"density": 3.118342772379065,
"density_atomic": 0.06680209804369744,
"volume": 1317.3238951632375,
"volume_molar": 9.014897639982385,
"formula_full": "Rb10 Ce2 Ni4 N24 O48",
"formula_reduced": "Rb5CeNi2(NO2)12",
"formula_anonymous": "AB2C5D12E24",
"energy": -577.93062562,
"energy_per_atom": -6.567393472954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.79062562,
"band_gap": 0.0100999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3761727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.686000Z",
"spacegroup": 201
}
]
}