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{
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"results": [
{
"id": "mp-743577",
"created_at": "2022-09-04T14:39:19.661577Z",
"structure_string": "Fe1 H12 C2 S2 O12 F6\n1.0\n3.526264 9.401163 0.000000\n-3.526264 9.401163 0.000000\n0.000000 1.595969 6.478354\nFe H C S O F\n1 12 2 2 12 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.819783 0.046262 0.689699 H\n0.046262 0.819783 0.689699 H\n0.180217 0.953738 0.310301 H\n0.953738 0.180217 0.310301 H\n0.822596 0.341818 0.710561 H\n0.341818 0.822596 0.710561 H\n0.177404 0.658182 0.289439 H\n0.658182 0.177404 0.289439 H\n0.776554 0.402718 0.937905 H\n0.402718 0.776554 0.937905 H\n0.223446 0.597282 0.062095 H\n0.597282 0.223446 0.062095 H\n0.275075 0.275075 0.708751 C\n0.724925 0.724925 0.291249 C\n0.376746 0.376746 0.685072 S\n0.623254 0.623254 0.314928 S\n0.383910 0.383910 0.899680 O\n0.616090 0.616090 0.100320 O\n0.228244 0.577109 0.571564 O\n0.577109 0.228244 0.571564 O\n0.771756 0.422891 0.428436 O\n0.422891 0.771756 0.428436 O\n0.951577 0.951577 0.746583 O\n0.048423 0.048423 0.253417 O\n0.859889 0.288699 0.853563 O\n0.288699 0.859889 0.853563 O\n0.140111 0.711301 0.146437 O\n0.711301 0.140111 0.146437 O\n0.262409 0.262409 0.517070 F\n0.737591 0.737591 0.482930 F\n0.088296 0.400146 0.810769 F\n0.400146 0.088296 0.810769 F\n0.911704 0.599854 0.189231 F\n0.599854 0.911704 0.189231 F\n",
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"formula_full": "Fe1 H12 C2 S2 O12 F6",
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},
{
"id": "mp-764931",
"created_at": "2022-09-04T14:39:23.387276Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.417476 0.000000 0.021592\n0.000000 6.100445 0.000000\n0.029809 0.000000 14.315625\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.996023 0.499501 0.667157 Li\n0.999522 0.000838 0.999121 Li\n0.999522 0.499162 0.999121 Li\n0.997078 0.998697 0.333818 Li\n0.997078 0.501303 0.333818 Li\n0.996023 0.000499 0.667157 Li\n0.503066 0.999812 0.500472 Li\n0.503066 0.500188 0.500472 Li\n0.501458 0.999894 0.165454 Li\n0.501458 0.500106 0.165454 Li\n0.503192 0.999712 0.833705 Li\n0.503192 0.500288 0.833705 Li\n0.218474 0.750000 0.159275 Mn\n0.219209 0.750000 0.494028 Mn\n0.281903 0.250000 0.660648 Mn\n0.281327 0.250000 0.326384 Mn\n0.217330 0.750000 0.826655 Fe\n0.282735 0.250000 0.990681 Fe\n0.718887 0.750000 0.008449 Fe\n0.719327 0.750000 0.342027 Fe\n0.722770 0.750000 0.671274 Co\n0.780861 0.250000 0.839427 Co\n0.776997 0.250000 0.504828 Co\n0.780975 0.250000 0.172335 Co\n0.093072 0.250000 0.807463 P\n0.092829 0.250000 0.137747 P\n0.090025 0.250000 0.472912 P\n0.409126 0.750000 0.305392 P\n0.408757 0.750000 0.640079 P\n0.405456 0.750000 0.971712 P\n0.598101 0.250000 0.360539 P\n0.595490 0.250000 0.026772 P\n0.599248 0.250000 0.694797 P\n0.901936 0.750000 0.860321 P\n0.902350 0.750000 0.194460 P\n0.901785 0.750000 0.528155 P\n0.040511 0.750000 0.235789 O\n0.039940 0.750000 0.569283 O\n0.040821 0.750000 0.900723 O\n0.095563 0.250000 0.580319 O\n0.097524 0.250000 0.914632 O\n0.097168 0.250000 0.245319 O\n0.163461 0.048497 0.092453 O\n0.163461 0.451503 0.092453 O\n0.160224 0.048014 0.427489 O\n0.160224 0.451986 0.427489 O\n0.163956 0.046977 0.762868 O\n0.163956 0.453023 0.762868 O\n0.339706 0.547947 0.594155 O\n0.339706 0.952053 0.594155 O\n0.339156 0.547623 0.260862 O\n0.339156 0.952377 0.260862 O\n0.334288 0.547204 0.927731 O\n0.334288 0.952796 0.927731 O\n0.404531 0.750000 0.412992 O\n0.402813 0.750000 0.079135 O\n0.401821 0.750000 0.747376 O\n0.460378 0.250000 0.403030 O\n0.456500 0.250000 0.067207 O\n0.460285 0.250000 0.735260 O\n0.547556 0.750000 0.264318 O\n0.543664 0.750000 0.930319 O\n0.548885 0.750000 0.600241 O\n0.600768 0.250000 0.253121 O\n0.600033 0.250000 0.919372 O\n0.602376 0.250000 0.586512 O\n0.665864 0.047670 0.072042 O\n0.669139 0.047735 0.405598 O\n0.668300 0.046803 0.739973 O\n0.668300 0.453197 0.739973 O\n0.665864 0.452330 0.072042 O\n0.669139 0.452265 0.405598 O\n0.832263 0.545442 0.904725 O\n0.832263 0.954558 0.904725 O\n0.832511 0.545272 0.238926 O\n0.831288 0.546742 0.573428 O\n0.832511 0.954728 0.238926 O\n0.831288 0.953258 0.573428 O\n0.899225 0.750000 0.752371 O\n0.901126 0.750000 0.420617 O\n0.900279 0.750000 0.086865 O\n0.954486 0.250000 0.767170 O\n0.953286 0.250000 0.098441 O\n0.950500 0.250000 0.433279 O\n",
"nsites": 84,
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"elements": [
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"Mn",
"Fe",
"Co",
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"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.471238987237175,
"density_atomic": 0.09233084759181809,
"volume": 909.77178473821,
"volume_molar": 6.5223496990118095,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.82381948,
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"updated_at": "2021-11-28T01:34:25.727000Z",
"spacegroup": 6
},
{
"id": "mp-1195176",
"created_at": "2022-09-04T14:39:28.133881Z",
"structure_string": "Ba8 Na2 Ga4 B16 Cl6 O36\n1.0\n12.277491 0.000000 0.000000\n0.000000 12.277491 0.000000\n0.000000 0.000000 6.958063\nBa Na Ga B Cl O\n8 2 4 16 6 36\ndirect\n0.721209 0.014641 0.667881 Ba\n0.278791 0.985359 0.667881 Ba\n0.778791 0.514641 0.167881 Ba\n0.221209 0.485359 0.167881 Ba\n0.985359 0.278791 0.667881 Ba\n0.014641 0.721209 0.667881 Ba\n0.514641 0.778791 0.167881 Ba\n0.485359 0.221209 0.167881 Ba\n0.000000 0.000000 0.000879 Na\n0.500000 0.500000 0.500879 Na\n0.700350 0.700350 0.673012 Ga\n0.299650 0.299650 0.673012 Ga\n0.799650 0.200350 0.173012 Ga\n0.200350 0.799650 0.173012 Ga\n0.765249 0.961874 0.209675 B\n0.234751 0.038126 0.209675 B\n0.734751 0.461874 0.709675 B\n0.265249 0.538126 0.709675 B\n0.038126 0.234751 0.209675 B\n0.961874 0.765249 0.209675 B\n0.461874 0.734751 0.709675 B\n0.538126 0.265249 0.709675 B\n0.763950 0.763950 0.297729 B\n0.236050 0.236050 0.297729 B\n0.736050 0.263950 0.797729 B\n0.263950 0.736050 0.797729 B\n0.815062 0.815062 0.973026 B\n0.184938 0.184938 0.973026 B\n0.684938 0.315062 0.473026 B\n0.315062 0.684938 0.473026 B\n0.500000 0.000000 0.939162 Cl\n0.000000 0.500000 0.439162 Cl\n0.000000 0.500000 0.939162 Cl\n0.500000 0.000000 0.439162 Cl\n0.000000 0.000000 0.611724 Cl\n0.500000 0.500000 0.111724 Cl\n0.800333 0.800333 0.768555 O\n0.199667 0.199667 0.768555 O\n0.699667 0.300333 0.268555 O\n0.300333 0.699667 0.268555 O\n0.797298 0.935220 0.024169 O\n0.202702 0.064780 0.024169 O\n0.702702 0.435220 0.524169 O\n0.297298 0.564780 0.524169 O\n0.064780 0.202702 0.024169 O\n0.935220 0.797298 0.024169 O\n0.435220 0.702702 0.524169 O\n0.564780 0.297298 0.524169 O\n0.692958 0.692958 0.406989 O\n0.307042 0.307042 0.406989 O\n0.807042 0.192958 0.906989 O\n0.192958 0.807042 0.906989 O\n0.739630 0.881054 0.341736 O\n0.260370 0.118946 0.341736 O\n0.760370 0.381054 0.841736 O\n0.239630 0.618946 0.841736 O\n0.118946 0.260370 0.341736 O\n0.881054 0.739630 0.341736 O\n0.381054 0.760370 0.841736 O\n0.618946 0.239630 0.841736 O\n0.738994 0.566273 0.775459 O\n0.261006 0.433727 0.775459 O\n0.761006 0.066273 0.275459 O\n0.238994 0.933727 0.275459 O\n0.433727 0.261006 0.775459 O\n0.566273 0.738994 0.775459 O\n0.066273 0.761006 0.275459 O\n0.933727 0.238994 0.275459 O\n0.745204 0.745204 0.090837 O\n0.254796 0.254796 0.090837 O\n0.754796 0.245204 0.590837 O\n0.245204 0.754796 0.590837 O\n",
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"formula_full": "Ba8 Na2 Ga4 B16 Cl6 O36",
"formula_reduced": "Ba4NaGa2B8(ClO6)3",
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"energy": -536.40454917,
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"spacegroup": 102
},
{
"id": "mp-1236388",
"created_at": "2022-09-04T14:39:21.957747Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n7.676855 -0.147310 -2.482415\n-2.516948 6.764619 0.015866\n-0.560955 -0.086411 4.790047\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.445818 0.968138 0.903619 Li\n0.165298 0.681275 0.189295 Al\n0.830375 0.314083 0.805349 Al\n0.155657 0.490276 0.739376 H\n0.843120 0.505083 0.258787 H\n0.101433 0.858714 0.731355 H\n0.883384 0.134757 0.261254 H\n0.737777 0.788487 0.732298 Pb\n0.259091 0.221999 0.253489 Pb\n0.100673 0.466779 0.891339 O\n0.899765 0.530324 0.108452 O\n0.077631 0.860214 0.915905 O\n0.918332 0.138221 0.086143 O\n0.215571 0.865699 0.503212 F\n0.794681 0.129976 0.511699 F\n0.271329 0.544417 0.499774 F\n0.733541 0.456936 0.499525 F\n0.406913 0.810040 0.197471 F\n0.586694 0.188287 0.786660 F\n",
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{
"id": "mp-1196633",
"created_at": "2022-09-04T14:39:23.869179Z",
"structure_string": "Hg1 H36 C14 S8 O12 F6\n1.0\n7.019827 0.000000 0.000000\n0.002969 12.539527 0.000000\n0.000552 6.263776 10.872222\nHg H C S O F\n1 36 14 8 12 6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.539621 0.678263 0.405254 H\n0.539547 0.405319 0.916565 H\n0.539659 0.916433 0.678182 H\n0.460379 0.321737 0.594746 H\n0.460453 0.594681 0.083435 H\n0.460341 0.083567 0.321818 H\n0.574659 0.622762 0.298682 H\n0.574612 0.298806 0.078417 H\n0.574547 0.078452 0.622871 H\n0.425341 0.377238 0.701318 H\n0.425388 0.701194 0.921583 H\n0.425453 0.921548 0.377129 H\n0.452811 0.766976 0.250389 H\n0.452871 0.250318 0.982639 H\n0.452858 0.982740 0.766956 H\n0.547189 0.233024 0.749611 H\n0.547129 0.749682 0.017361 H\n0.547142 0.017260 0.233044 H\n0.914927 0.640635 0.455343 H\n0.914927 0.455420 0.904097 H\n0.915007 0.903973 0.640511 H\n0.085073 0.359365 0.544657 H\n0.085073 0.544580 0.095903 H\n0.084993 0.096027 0.359489 H\n0.088059 0.698647 0.332738 H\n0.088055 0.332663 0.968596 H\n0.088073 0.968611 0.698655 H\n0.911941 0.301353 0.667262 H\n0.911945 0.667337 0.031404 H\n0.911927 0.031389 0.301345 H\n0.916178 0.585543 0.346297 H\n0.916127 0.346422 0.068011 H\n0.916106 0.068049 0.585659 H\n0.083822 0.414457 0.653703 H\n0.083873 0.653578 0.931989 H\n0.083894 0.931951 0.414341 H\n0.626496 0.333407 0.333343 C\n0.373504 0.666593 0.666657 C\n0.565364 0.704455 0.308972 C\n0.565363 0.308993 0.986545 C\n0.565371 0.986548 0.704459 C\n0.434636 0.295545 0.691028 C\n0.434637 0.691007 0.013455 C\n0.434629 0.013452 0.295541 C\n0.942510 0.664188 0.359861 C\n0.942522 0.359886 0.975916 C\n0.942529 0.975910 0.664179 C\n0.057490 0.335812 0.640139 C\n0.057478 0.640114 0.024084 C\n0.057471 0.024090 0.335821 C\n0.785289 0.788504 0.263316 S\n0.785322 0.263221 0.948203 S\n0.785333 0.948245 0.788477 S\n0.214711 0.211496 0.736684 S\n0.214678 0.736779 0.051797 S\n0.214667 0.051755 0.211523 S\n0.358603 0.333603 0.333274 S\n0.641397 0.666397 0.666726 S\n0.819148 0.814518 0.130956 O\n0.819210 0.130820 0.054523 O\n0.819127 0.054594 0.814648 O\n0.180852 0.185482 0.869044 O\n0.180790 0.869180 0.945477 O\n0.180873 0.945406 0.185352 O\n0.312888 0.449342 0.328750 O\n0.312995 0.328804 0.222122 O\n0.313063 0.222287 0.449071 O\n0.687112 0.550658 0.671250 O\n0.687005 0.671196 0.777878 O\n0.686937 0.777713 0.550929 O\n0.698496 0.337146 0.432541 F\n0.698579 0.432572 0.230519 F\n0.698348 0.230401 0.336991 F\n0.301504 0.662854 0.567459 F\n0.301421 0.567428 0.769481 F\n0.301652 0.769599 0.663009 F\n",
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"formula_full": "Hg1 H36 C14 S8 O12 F6",
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"energy": -406.24543999,
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},
{
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{
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"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 Pr\n0.755005 0.497512 0.500000 Pr\n0.750000 0.006944 0.256944 Pr\n0.750000 0.750000 0.000000 Pr\n0.002488 0.744995 0.500000 Pr\n0.493056 0.750000 0.743056 Pr\n0.255005 0.755005 0.257492 Pr\n0.502488 0.002488 0.257492 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.250000 0.250000 0.000000 Pr\n0.436130 0.720940 0.500000 Se\n0.038486 0.010328 0.728838 Se\n0.220940 0.936130 0.500000 Se\n0.538486 0.809648 0.028158 Se\n0.309648 0.038486 0.028158 Se\n0.779060 0.063870 0.500000 Se\n0.218510 0.489672 0.028158 Se\n0.989672 0.718510 0.028158 Se\n0.010328 0.281490 0.971842 Se\n0.063870 0.563870 0.284810 Se\n0.718510 0.690352 0.728838 Se\n0.809648 0.781490 0.271162 Se\n0.720940 0.220940 0.284810 Se\n0.936130 0.436130 0.715190 Se\n0.461514 0.190352 0.971842 Se\n0.690352 0.961514 0.971842 Se\n0.563870 0.279060 0.500000 Se\n0.279060 0.779060 0.715190 Se\n0.510328 0.538486 0.728838 Se\n0.190352 0.218510 0.728838 Se\n0.489672 0.461514 0.271162 Se\n0.961514 0.989672 0.271162 Se\n0.281490 0.309648 0.271162 Se\n0.781490 0.510328 0.971842 Se\n0.582105 0.310085 0.741942 Cl\n0.184501 0.684501 0.021781 Cl\n0.077160 0.077160 0.000000 Cl\n0.159837 0.417895 0.727979 Cl\n0.577160 0.577160 0.000000 Cl\n0.931858 0.189915 0.272021 Cl\n0.075843 0.575843 0.500000 Cl\n0.422840 0.422840 0.000000 Cl\n0.684501 0.662720 0.500000 Cl\n0.924157 0.424157 0.500000 Cl\n0.575843 0.075843 0.500000 Cl\n0.068142 0.810085 0.727979 Cl\n0.922840 0.922840 0.000000 Cl\n0.662720 0.162720 0.978219 Cl\n0.917895 0.659837 0.727979 Cl\n0.082105 0.340163 0.272021 Cl\n0.424157 0.924157 0.500000 Cl\n0.810085 0.082105 0.741942 Cl\n0.162720 0.184501 0.500000 Cl\n0.189915 0.917895 0.258058 Cl\n0.659837 0.931858 0.741942 Cl\n0.815499 0.315499 0.978219 Cl\n0.837280 0.815499 0.500000 Cl\n0.337280 0.837280 0.021781 Cl\n0.417895 0.689915 0.258058 Cl\n0.840163 0.582105 0.272021 Cl\n0.689915 0.431858 0.272021 Cl\n0.340163 0.068142 0.258058 Cl\n0.315499 0.337280 0.500000 Cl\n0.431858 0.159837 0.741942 Cl\n0.310085 0.568142 0.727979 Cl\n0.568142 0.840163 0.258058 Cl\n0.405061 0.318510 0.328395 O\n0.182601 0.564053 0.376272 O\n0.576666 0.490116 0.671605 O\n0.923334 0.594939 0.913449 O\n0.806066 0.428507 0.869828 O\n0.817399 0.435947 0.623728 O\n0.193671 0.817399 0.381453 O\n0.737221 0.574633 0.913522 O\n0.594393 0.374051 0.500000 O\n0.806329 0.182601 0.618547 O\n0.762779 0.676301 0.837412 O\n0.558679 0.936238 0.130172 O\n0.161111 0.074633 0.837412 O\n0.693671 0.312218 0.376272 O\n0.306066 0.436238 0.377559 O\n0.925367 0.762779 0.086478 O\n0.076666 0.405061 0.086551 O\n0.509884 0.181490 0.086551 O\n0.823699 0.737221 0.162588 O\n0.681490 0.009884 0.086551 O\n0.009884 0.923334 0.328395 O\n0.374051 0.874051 0.779658 O\n0.490116 0.818510 0.913449 O\n0.423334 0.509884 0.328395 O\n0.661112 0.823699 0.086478 O\n0.941321 0.071493 0.377559 O\n0.564053 0.187782 0.381453 O\n0.094393 0.594393 0.220342 O\n0.318510 0.990116 0.913449 O\n0.436238 0.058679 0.130172 O\n0.094939 0.423334 0.913449 O\n0.574633 0.661112 0.837412 O\n0.338888 0.176301 0.913522 O\n0.563762 0.941321 0.869828 O\n0.935947 0.317399 0.623728 O\n0.838888 0.925367 0.162588 O\n0.193934 0.571493 0.130172 O\n0.405607 0.625949 0.500000 O\n0.074633 0.237221 0.913522 O\n0.428507 0.558679 0.622441 O\n0.571493 0.441321 0.377559 O\n0.064053 0.682601 0.376272 O\n0.625949 0.125949 0.220342 O\n0.818510 0.905061 0.328395 O\n0.441321 0.063762 0.869828 O\n0.682601 0.306329 0.618547 O\n0.990116 0.076666 0.671605 O\n0.063762 0.193934 0.622441 O\n0.693934 0.563762 0.622441 O\n0.874051 0.094393 0.500000 O\n0.181490 0.094939 0.671605 O\n0.312218 0.935946 0.618547 O\n0.187782 0.806329 0.623728 O\n0.262779 0.425367 0.086478 O\n0.237221 0.323699 0.162588 O\n0.323699 0.161112 0.086478 O\n0.676301 0.838888 0.913522 O\n0.306329 0.687782 0.623728 O\n0.317399 0.693671 0.381453 O\n0.812218 0.193671 0.376272 O\n0.928507 0.306066 0.869828 O\n0.687782 0.064053 0.381453 O\n0.125949 0.905607 0.500000 O\n0.905607 0.405607 0.779658 O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
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"Pr",
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"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Pr-Rb-Se",
"density": 4.221793368630846,
"density_atomic": 0.050109314536245064,
"volume": 3272.84461018471,
"volume_molar": 12.018006663499788,
"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1009.96789267,
"energy_per_atom": -6.158340808963414,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -940.85589267,
"band_gap": 3.2871,
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"is_magnetic": false,
"total_magnetization": 0.0094786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.463000Z",
"spacegroup": 140
},
{
"id": "mp-693463",
"created_at": "2022-09-04T14:39:20.167184Z",
"structure_string": "Na2 Ca6 Sc2 Zn6 Si16 O48\n1.0\n18.130989 0.000000 0.000000\n0.000000 5.337458 0.000000\n0.000000 2.569765 9.587607\nNa Ca Sc Zn Si O\n2 6 2 6 16 48\ndirect\n0.528026 0.500000 0.750000 Na\n0.471974 0.500000 0.250000 Na\n0.274905 0.000000 0.250000 Ca\n0.023637 0.500000 0.750000 Ca\n0.776059 0.000000 0.250000 Ca\n0.223941 0.000000 0.750000 Ca\n0.976363 0.500000 0.250000 Ca\n0.725095 0.000000 0.750000 Ca\n0.573607 0.000000 0.250000 Sc\n0.426393 0.000000 0.750000 Sc\n0.325701 0.500000 0.750000 Zn\n0.077881 0.000000 0.250000 Zn\n0.173359 0.500000 0.250000 Zn\n0.826641 0.500000 0.750000 Zn\n0.922119 0.000000 0.750000 Zn\n0.674299 0.500000 0.250000 Zn\n0.170308 0.696613 0.536317 Si\n0.170308 0.303387 0.963683 Si\n0.921866 0.197411 0.035391 Si\n0.329195 0.699758 0.037570 Si\n0.921866 0.802589 0.464609 Si\n0.670805 0.699758 0.537570 Si\n0.329195 0.300242 0.462430 Si\n0.078134 0.197411 0.535391 Si\n0.670805 0.300242 0.962430 Si\n0.419970 0.201280 0.036452 Si\n0.078134 0.802589 0.964609 Si\n0.829692 0.696613 0.036317 Si\n0.419970 0.798720 0.463548 Si\n0.829692 0.303387 0.463683 Si\n0.580030 0.201280 0.536452 Si\n0.580030 0.798720 0.963548 Si\n0.366262 0.405671 0.096295 O\n0.115770 0.902358 0.598091 O\n0.247292 0.710282 0.615017 O\n0.867347 0.401684 0.098134 O\n0.169943 0.779364 0.367111 O\n0.169943 0.220636 0.132889 O\n0.999513 0.213166 0.111638 O\n0.619101 0.909317 0.598911 O\n0.366262 0.594329 0.403705 O\n0.247292 0.289718 0.884983 O\n0.920070 0.279135 0.866365 O\n0.250915 0.711931 0.111569 O\n0.132653 0.401684 0.598134 O\n0.331581 0.784636 0.867413 O\n0.920070 0.720865 0.633635 O\n0.749085 0.711931 0.611569 O\n0.115770 0.097642 0.901909 O\n0.999513 0.786834 0.388362 O\n0.331581 0.215364 0.632587 O\n0.668419 0.784636 0.367413 O\n0.000487 0.213166 0.611638 O\n0.884230 0.902358 0.098091 O\n0.250915 0.288069 0.388431 O\n0.079930 0.279135 0.366365 O\n0.668419 0.215364 0.132587 O\n0.498702 0.201865 0.111238 O\n0.867347 0.598316 0.401866 O\n0.749085 0.288069 0.888431 O\n0.079930 0.720865 0.133635 O\n0.417303 0.277118 0.867409 O\n0.752708 0.710282 0.115017 O\n0.633738 0.405671 0.596295 O\n0.000487 0.786834 0.888362 O\n0.830057 0.779364 0.867111 O\n0.417303 0.722882 0.632591 O\n0.619101 0.090683 0.901089 O\n0.498702 0.798135 0.388762 O\n0.830057 0.220636 0.632889 O\n0.501298 0.201865 0.611238 O\n0.380899 0.909317 0.098911 O\n0.132653 0.598316 0.901866 O\n0.752708 0.289718 0.384983 O\n0.582697 0.277118 0.367409 O\n0.582697 0.722882 0.132591 O\n0.884230 0.097642 0.401909 O\n0.501298 0.798135 0.888762 O\n0.633738 0.594329 0.903705 O\n0.380899 0.090683 0.401089 O\n",
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"elements": [
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],
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"density": 3.5546390989546155,
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"volume": 927.8252532946352,
"volume_molar": 6.984367845028684,
"formula_full": "Na2 Ca6 Sc2 Zn6 Si16 O48",
"formula_reduced": "NaCa3ScZn3(SiO3)8",
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"energy": -607.53995223,
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"updated_at": "2021-11-28T01:34:24.158000Z",
"spacegroup": 13
},
{
"id": "mp-1234659",
"created_at": "2022-09-04T14:39:24.358160Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n5.995105 0.005124 -0.429826\n-2.993016 5.201432 0.429956\n-0.955763 0.548800 15.999914\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.283426 0.717138 0.376049 Ba\n0.384565 0.618087 0.770525 Ba\n0.683841 0.316634 0.639196 Ba\n0.728309 0.270779 0.895147 Ba\n0.402765 0.597632 0.014395 Ba\n0.584651 0.415662 0.237616 Ba\n0.191223 0.809046 0.176759 Mg\n0.056714 0.944868 0.812744 Nb\n0.904014 0.095955 0.177221 Nb\n0.037118 0.962981 0.012572 Ir\n0.668222 0.332471 0.432073 Cl\n0.321105 0.679989 0.573459 Cl\n0.225056 0.212862 0.912859 O\n0.349871 0.157658 0.747899 O\n0.088310 0.429249 0.229111 O\n0.847778 0.648858 0.748740 O\n0.863414 0.128638 0.762795 O\n0.834653 0.749951 0.117060 O\n0.082621 0.918314 0.272479 O\n0.249628 0.165897 0.117038 O\n0.791293 0.207149 0.076172 O\n0.789252 0.771958 0.913358 O\n0.570332 0.910187 0.229096 O\n0.238922 0.771369 0.880636 O\n",
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"elements": [
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"O"
],
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"density": 4.982352199544469,
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"volume": 496.3252909766908,
"volume_molar": 12.453919854206623,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
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"energy": -172.86798776,
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"updated_at": "2021-11-28T01:34:40.641000Z",
"spacegroup": 8
}
]
}