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{
"id": "mp-1173829",
"created_at": "2022-09-04T14:39:07.627326Z",
"structure_string": "Na8 Ga8 Si12 H16 O48\n1.0\n-9.964914 0.000000 0.000000\n-1.084309 -10.019111 0.000000\n4.443432 3.968040 12.049257\nNa Ga Si H O\n8 8 12 16 48\ndirect\n0.553360 0.940174 0.177001 Na\n0.054256 0.561465 0.082399 Na\n0.945907 0.442409 0.275882 Na\n0.438523 0.061007 0.427894 Na\n0.558161 0.941354 0.677603 Na\n0.058574 0.559084 0.579389 Na\n0.939941 0.440099 0.771085 Na\n0.443476 0.059025 0.928402 Na\n0.921141 0.810935 0.239333 Ga\n0.803728 0.081552 0.153598 Ga\n0.422715 0.689982 0.207563 Ga\n0.071738 0.189081 0.368883 Ga\n0.929369 0.812032 0.738427 Ga\n0.574091 0.312241 0.650683 Ga\n0.430043 0.685576 0.707287 Ga\n0.074496 0.183275 0.866187 Ga\n0.996986 0.997358 0.994775 Si\n0.691032 0.575314 0.124490 Si\n0.566430 0.317961 0.150221 Si\n0.189785 0.922570 0.210546 Si\n0.001225 0.997688 0.498705 Si\n0.500929 0.503139 0.372176 Si\n0.309487 0.420739 0.489283 Si\n0.695228 0.576321 0.621036 Si\n0.807206 0.078030 0.653304 Si\n0.197498 0.920950 0.709853 Si\n0.503607 0.498982 0.874956 Si\n0.305836 0.427373 0.992617 Si\n0.295498 0.883740 0.001510 H\n0.100372 0.289292 0.113481 H\n0.203279 0.382699 0.228152 H\n0.903013 0.710955 0.418806 H\n0.797647 0.618706 0.436902 H\n0.604947 0.206639 0.342584 H\n0.399882 0.791230 0.438911 H\n0.705472 0.113825 0.410759 H\n0.295953 0.884518 0.502269 H\n0.099131 0.289874 0.613055 H\n0.204487 0.382422 0.726639 H\n0.904777 0.709548 0.918272 H\n0.797528 0.619306 0.935717 H\n0.602958 0.208355 0.844601 H\n0.399782 0.790288 0.938679 H\n0.704778 0.110893 0.912598 H\n0.848917 0.039401 0.023970 O\n0.783700 0.921491 0.182164 O\n0.132904 0.959392 0.092462 O\n0.416468 0.316700 0.048398 O\n0.858434 0.621076 0.176223 O\n0.293034 0.569802 0.090148 O\n0.588500 0.695124 0.176133 O\n0.679370 0.428083 0.152448 O\n0.616558 0.155981 0.122508 O\n0.356840 0.871041 0.228811 O\n0.089796 0.799686 0.205098 O\n0.910886 0.220568 0.267040 O\n0.961757 0.855419 0.391970 O\n0.111303 0.382235 0.171318 O\n0.537982 0.371083 0.272315 O\n0.458683 0.645119 0.336898 O\n0.889927 0.618369 0.426314 O\n0.609671 0.118803 0.359467 O\n0.366562 0.452243 0.395307 O\n0.200558 0.065250 0.315084 O\n0.389926 0.882721 0.493515 O\n0.642610 0.534419 0.482541 O\n0.144459 0.370966 0.429026 O\n0.860977 0.038981 0.542854 O\n0.801299 0.936436 0.685065 O\n0.141386 0.958403 0.591897 O\n0.409581 0.299182 0.533212 O\n0.860338 0.630043 0.667041 O\n0.303574 0.565066 0.588522 O\n0.042786 0.138249 0.481000 O\n0.592011 0.697540 0.671935 O\n0.701047 0.434778 0.655596 O\n0.641289 0.130403 0.618427 O\n0.363270 0.867724 0.730370 O\n0.095294 0.799611 0.702671 O\n0.909586 0.200491 0.755938 O\n0.969734 0.852396 0.888648 O\n0.109740 0.381225 0.672976 O\n0.541390 0.359185 0.785483 O\n0.462202 0.638923 0.835659 O\n0.890667 0.617578 0.926307 O\n0.610305 0.117443 0.859279 O\n0.366656 0.458258 0.902512 O\n0.206044 0.065348 0.813107 O\n0.389458 0.881997 0.992744 O\n0.643496 0.537076 0.988202 O\n0.145597 0.365066 0.928290 O\n0.049161 0.135618 0.978594 O\n",
"nsites": 92,
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"elements": [
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"Ga",
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"H",
"O"
],
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"density": 2.5713338648469612,
"density_atomic": 0.07647593874572241,
"volume": 1202.9927518234736,
"volume_molar": 7.8745561790659835,
"formula_full": "Na8 Ga8 Si12 H16 O48",
"formula_reduced": "Na2Ga2Si3(HO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -613.52719401,
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"updated_at": "2021-11-28T01:34:40.785000Z",
"spacegroup": 1
},
{
"id": "mp-1245202",
"created_at": "2022-09-04T14:39:07.787324Z",
"structure_string": "In40 O60\n1.0\n11.483386 -0.049829 -0.627868\n-0.066072 11.701189 -0.206708\n-0.629939 -0.184232 11.073846\nIn O\n40 60\ndirect\n0.453403 0.922392 0.773193 In\n0.757523 0.757784 0.258609 In\n0.048196 0.613511 0.395554 In\n0.859319 0.263368 0.994008 In\n0.852619 0.619556 0.878079 In\n0.523881 0.790947 0.507036 In\n0.827968 0.434832 0.260139 In\n0.432703 0.215433 0.837441 In\n0.447942 0.407534 0.577835 In\n0.986110 0.861495 0.481860 In\n0.178207 0.022361 0.605663 In\n0.636177 0.601476 0.041416 In\n0.163465 0.247422 0.932911 In\n0.112816 0.153798 0.205858 In\n0.301486 0.611898 0.270497 In\n0.471537 0.109892 0.534495 In\n0.642540 0.986410 0.002162 In\n0.794686 0.599930 0.554261 In\n0.271444 0.683797 0.607967 In\n0.548787 0.654560 0.767568 In\n0.310593 0.703021 0.977721 In\n0.073799 0.782187 0.788148 In\n0.594925 0.278932 0.132051 In\n0.244553 0.885059 0.315109 In\n0.574334 0.544774 0.323869 In\n0.509400 0.866633 0.229044 In\n0.088196 0.469210 0.084341 In\n0.956978 0.805945 0.118363 In\n0.345349 0.303504 0.270933 In\n0.952534 0.116028 0.571430 In\n0.290401 0.984008 0.006299 In\n0.665359 0.286611 0.467192 In\n0.159675 0.460156 0.749079 In\n0.901281 0.351817 0.716217 In\n0.742792 0.873861 0.745747 In\n0.810503 0.113231 0.253710 In\n0.085110 0.327585 0.438592 In\n0.391517 0.445994 0.003279 In\n0.719175 0.980372 0.489233 In\n0.956933 0.981494 0.965575 In\n0.013016 0.155206 0.014204 O\n0.732458 0.165370 0.079347 O\n0.653364 0.461278 0.163640 O\n0.290489 0.358079 0.846529 O\n0.785973 0.998448 0.890707 O\n0.603785 0.823904 0.857230 O\n0.654499 0.834023 0.388684 O\n0.633009 0.461163 0.505598 O\n0.195923 0.642105 0.777162 O\n0.948103 0.765819 0.304504 O\n0.683142 0.561170 0.868035 O\n0.462778 0.608090 0.944965 O\n0.523066 0.337406 0.960816 O\n0.277856 0.122992 0.887849 O\n0.717931 0.940106 0.182196 O\n0.203247 0.003192 0.167213 O\n0.792211 0.280216 0.823162 O\n0.190788 0.306959 0.118951 O\n0.250416 0.425771 0.502960 O\n0.035056 0.632634 0.943081 O\n0.884164 0.528403 0.709906 O\n0.058826 0.661006 0.076070 O\n0.528993 0.066047 0.866339 O\n0.759752 0.593957 0.357638 O\n0.138738 0.844145 0.631410 O\n0.595493 0.949045 0.618912 O\n0.414744 0.467629 0.222935 O\n0.123485 0.966593 0.416895 O\n0.827133 0.242929 0.565220 O\n0.908915 0.416021 0.098088 O\n0.415796 0.550006 0.676414 O\n0.580508 0.697635 0.191816 O\n0.957945 0.691425 0.537100 O\n0.424172 0.776838 0.655522 O\n0.671237 0.710872 0.631309 O\n0.803763 0.690042 0.077477 O\n0.438760 0.207151 0.159019 O\n0.063982 0.321466 0.634870 O\n0.728922 0.281288 0.295133 O\n0.955769 0.454267 0.408990 O\n0.873199 0.019655 0.403802 O\n0.212163 0.719176 0.412124 O\n0.109679 0.928778 0.902199 O\n0.318741 0.769813 0.173535 O\n0.183210 0.518738 0.559251 O\n0.472760 0.957269 0.076514 O\n0.355477 0.032707 0.638760 O\n0.450849 0.641985 0.408448 O\n0.893776 0.780684 0.813331 O\n0.323077 0.848422 0.879917 O\n0.253112 0.548376 0.044604 O\n0.970570 0.214205 0.289878 O\n0.464698 0.287860 0.433449 O\n0.142022 0.518320 0.270593 O\n0.051938 0.387716 0.886237 O\n0.614056 0.113760 0.432385 O\n0.422243 0.916761 0.385999 O\n0.214700 0.225265 0.364580 O\n0.867376 0.945606 0.619027 O\n0.483194 0.251654 0.667703 O\n",
"nsites": 100,
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"elements": [
"In",
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],
"chemical_system": "In-O",
"density": 6.217980686979476,
"density_atomic": 0.06743685567716853,
"volume": 1482.8686627786542,
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"formula_full": "In40 O60",
"formula_reduced": "In2O3",
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"energy": -565.41087496,
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"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 1
},
{
"id": "mp-772500",
"created_at": "2022-09-04T14:39:07.740044Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.849405 0.000000 0.000000\n-0.052055 8.847814 0.000000\n-0.025667 -0.131013 10.230288\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.246501 0.917058 0.879039 Na\n0.999686 0.743130 0.622914 Na\n0.500033 0.742605 0.622610 Na\n0.999744 0.742877 0.126281 Na\n0.500409 0.742847 0.125769 Na\n0.501682 0.255724 0.874814 Na\n0.499722 0.257053 0.376714 Na\n0.000834 0.256215 0.376081 Na\n0.249818 0.915580 0.377047 Li\n0.980371 0.270817 0.883114 Li\n0.756485 0.088662 0.625070 Li\n0.753439 0.090384 0.124421 Li\n0.748789 0.638233 0.886521 Mn\n0.750491 0.638961 0.388090 Mn\n0.248067 0.356786 0.613364 Mn\n0.246919 0.357452 0.109944 Mn\n0.244374 0.585791 0.851708 P\n0.250286 0.595308 0.352458 P\n0.753858 0.401776 0.648446 P\n0.749237 0.404581 0.145135 P\n0.758357 0.953708 0.868147 C\n0.750221 0.947881 0.366051 C\n0.249189 0.052446 0.628760 C\n0.249358 0.058104 0.138139 C\n0.251245 0.909467 0.649220 O\n0.251218 0.914025 0.155868 O\n0.750712 0.909563 0.989191 O\n0.751211 0.905988 0.488065 O\n0.748345 0.853207 0.773213 O\n0.751035 0.845940 0.272507 O\n0.065500 0.682570 0.893252 O\n0.431162 0.673332 0.896489 O\n0.069532 0.691731 0.391751 O\n0.432508 0.692131 0.391495 O\n0.248029 0.570488 0.699622 O\n0.749663 0.562455 0.587725 O\n0.249124 0.570101 0.200791 O\n0.749840 0.564356 0.083961 O\n0.232519 0.423167 0.908309 O\n0.766057 0.422337 0.800815 O\n0.250866 0.437368 0.416542 O\n0.754226 0.427554 0.296842 O\n0.569036 0.307098 0.612259 O\n0.930745 0.306558 0.602362 O\n0.566006 0.309317 0.106777 O\n0.927144 0.307654 0.100451 O\n0.247093 0.147499 0.727845 O\n0.246893 0.149452 0.238836 O\n0.249288 0.103383 0.509597 O\n0.249644 0.115378 0.021239 O\n0.774841 0.095249 0.839356 O\n0.748646 0.088653 0.334985 O\n",
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"density": 2.8159306121578678,
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"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
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},
{
"id": "mp-1224270",
"created_at": "2022-09-04T14:39:07.952774Z",
"structure_string": "K1 Na1 Ca3 Mg10 Si16 O48\n1.0\n10.159076 0.000000 0.000000\n-4.382621 9.581107 0.000000\n-2.794082 -2.705499 9.821764\nK Na Ca Mg Si O\n1 1 3 10 16 48\ndirect\n0.510416 0.003045 0.743540 K\n0.721865 0.442017 0.608568 Na\n0.716626 0.436425 0.110729 Ca\n0.278553 0.563786 0.892488 Ca\n0.284856 0.563179 0.388718 Ca\n0.817220 0.637401 0.413594 Mg\n0.819377 0.636095 0.904914 Mg\n0.178887 0.360644 0.589706 Mg\n0.179934 0.357384 0.089432 Mg\n0.900108 0.799811 0.700363 Mg\n0.899626 0.799069 0.201039 Mg\n0.099166 0.198487 0.799195 Mg\n0.100444 0.199823 0.301735 Mg\n0.003102 0.998563 0.004986 Mg\n0.998507 0.999822 0.501453 Mg\n0.192585 0.832958 0.949522 Si\n0.187255 0.830579 0.444794 Si\n0.357021 0.169444 0.528893 Si\n0.359478 0.167402 0.033794 Si\n0.807991 0.168161 0.551226 Si\n0.812621 0.168816 0.054715 Si\n0.643103 0.830685 0.970459 Si\n0.640638 0.832692 0.466829 Si\n0.117780 0.660029 0.656136 Si\n0.114858 0.654970 0.153966 Si\n0.460268 0.344750 0.328353 Si\n0.457805 0.341100 0.826247 Si\n0.884136 0.342292 0.842515 Si\n0.883429 0.343581 0.345456 Si\n0.539621 0.655905 0.173436 Si\n0.542196 0.658881 0.673234 Si\n0.952027 0.658152 0.610637 O\n0.944944 0.649073 0.110119 O\n0.295699 0.350704 0.785873 O\n0.294067 0.348910 0.284169 O\n0.054543 0.347822 0.889342 O\n0.055180 0.352263 0.389733 O\n0.706228 0.657371 0.718501 O\n0.703126 0.649386 0.213934 O\n0.023437 0.823836 0.910493 O\n0.018688 0.821014 0.407732 O\n0.197127 0.178975 0.497387 O\n0.198591 0.175365 0.997825 O\n0.978463 0.178763 0.590572 O\n0.980890 0.177245 0.092896 O\n0.801907 0.820487 0.003718 O\n0.799607 0.822487 0.501013 O\n0.323434 0.999599 0.514730 O\n0.329957 0.000126 0.019891 O\n0.670812 0.999981 0.481973 O\n0.675396 0.999828 0.983746 O\n0.126908 0.512882 0.666031 O\n0.122544 0.507202 0.163464 O\n0.609378 0.495963 0.407132 O\n0.613536 0.488343 0.909383 O\n0.884225 0.492625 0.839845 O\n0.876938 0.491771 0.335061 O\n0.384696 0.508062 0.088804 O\n0.386126 0.511260 0.590565 O\n0.226033 0.768363 0.817089 O\n0.218955 0.761152 0.315098 O\n0.452524 0.233893 0.430489 O\n0.456022 0.232743 0.932786 O\n0.776551 0.227494 0.686464 O\n0.780374 0.238117 0.183613 O\n0.541594 0.762430 0.065459 O\n0.542059 0.767785 0.566962 O\n0.211192 0.731655 0.054300 O\n0.217809 0.740265 0.558575 O\n0.470296 0.255134 0.689500 O\n0.479199 0.269165 0.188181 O\n0.788747 0.264323 0.443044 O\n0.786523 0.259894 0.941297 O\n0.523681 0.739885 0.811393 O\n0.519864 0.732201 0.311327 O\n0.065531 0.999342 0.223005 O\n0.065237 0.999697 0.719164 O\n0.935109 0.999564 0.774910 O\n0.934756 0.999606 0.276744 O\n",
"nsites": 79,
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"density": 2.8533230171617983,
"density_atomic": 0.08263569748740396,
"volume": 956.0033061019647,
"volume_molar": 7.287577818191644,
"formula_full": "K1 Na1 Ca3 Mg10 Si16 O48",
"formula_reduced": "KNaCa3Mg10(SiO3)16",
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"energy": -587.57561203,
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"updated_at": "2021-11-28T01:34:35.955000Z",
"spacegroup": 1
},
{
"id": "mp-1233810",
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"structure_string": "Mg1 V8 O8 F8\n1.0\n-5.001650 0.148482 -0.005755\n-0.152108 4.429932 -9.503398\n0.146269 -4.641421 -3.269303\nMg V O F\n1 8 8 8\ndirect\n0.521949 0.646056 0.570034 Mg\n0.493877 0.261091 0.753438 V\n0.530898 0.004452 0.516296 V\n0.484422 0.781296 0.069679 V\n0.502637 0.483728 0.033762 V\n0.990519 0.230769 0.276919 V\n0.039007 0.776787 0.716361 V\n0.003397 0.497249 0.491553 V\n0.025213 0.006416 0.018338 V\n0.829269 0.069844 0.304952 O\n0.697565 0.819727 0.556807 O\n0.670039 0.571343 0.292966 O\n0.687721 0.319866 0.034860 O\n0.324981 0.439100 0.696878 O\n0.335589 0.652872 0.878583 O\n0.323680 0.178254 0.494059 O\n0.261454 0.917314 0.767527 O\n0.837082 0.568253 0.772540 F\n0.822550 0.320225 0.546152 F\n0.879778 0.818920 0.025066 F\n0.700042 0.081135 0.797557 F\n0.346526 0.933361 0.243828 F\n0.159736 0.683045 0.418558 F\n0.199541 0.189348 0.982025 F\n0.165859 0.424551 0.217449 F\n",
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"elements": [
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"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
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"updated_at": "2021-11-28T01:34:30.773000Z",
"spacegroup": 1
},
{
"id": "mp-1411380",
"created_at": "2022-09-04T14:39:08.228226Z",
"structure_string": "Mg2 Bi4 O10\n1.0\n3.675859 0.000000 0.000000\n-0.035855 5.178418 0.000000\n-0.030395 -0.111351 12.840854\nMg Bi O\n2 4 10\ndirect\n0.818622 0.192768 0.731574 Mg\n0.316121 0.806842 0.225397 Mg\n0.318267 0.708146 0.895320 Bi\n0.803793 0.347735 0.109582 Bi\n0.799666 0.298646 0.389207 Bi\n0.322249 0.642006 0.611538 Bi\n0.808463 0.569560 0.259372 O\n0.316823 0.437317 0.761814 O\n0.803376 0.406528 0.948406 O\n0.305358 0.549406 0.102250 O\n0.819357 0.438787 0.603740 O\n0.317170 0.592366 0.448900 O\n0.327252 0.027218 0.642766 O\n0.305275 0.135751 0.303677 O\n0.806329 0.960361 0.133943 O\n0.814117 0.875744 0.814487 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.096077173461456,
"density_atomic": 0.06545911460234295,
"volume": 244.42738184282314,
"volume_molar": 9.199850619098433,
"formula_full": "Mg2 Bi4 O10",
"formula_reduced": "MgBi2O5",
"formula_anonymous": "AB2C5",
"energy": -95.82559849,
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"updated_at": "2021-11-28T01:34:30.145000Z",
"spacegroup": 1
},
{
"id": "mp-768630",
"created_at": "2022-09-04T14:39:08.241789Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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"P",
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"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5759679814128065,
"density_atomic": 0.07835982398848394,
"volume": 561.5122362508931,
"volume_molar": 7.685240284466485,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.50642516,
"energy_per_atom": -7.48878239,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -301.24642516,
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"updated_at": "2021-11-28T01:34:34.527000Z",
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}
]
}