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{
"id": "mp-1184835",
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{
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"structure_string": "Cs16 Hg8 Cl32\n1.0\n7.923967 0.000000 0.000000\n0.000000 9.901834 0.000000\n0.000000 0.198267 27.884831\nCs Hg Cl\n16 8 32\ndirect\n0.245823 0.620147 0.788993 Cs\n0.745823 0.379853 0.711007 Cs\n0.754177 0.379853 0.211007 Cs\n0.254177 0.620147 0.288993 Cs\n0.244366 0.991106 0.656593 Cs\n0.744366 0.008894 0.843407 Cs\n0.755634 0.008894 0.343407 Cs\n0.255634 0.991106 0.156593 Cs\n0.769069 0.875203 0.058377 Cs\n0.269069 0.124797 0.441623 Cs\n0.230931 0.124797 0.941623 Cs\n0.730931 0.875203 0.558377 Cs\n0.714274 0.515764 0.912518 Cs\n0.214274 0.484236 0.587482 Cs\n0.285726 0.484236 0.087482 Cs\n0.785726 0.515764 0.412518 Cs\n0.229592 0.208329 0.786660 Hg\n0.729592 0.791671 0.713340 Hg\n0.770408 0.791671 0.213340 Hg\n0.270408 0.208329 0.286660 Hg\n0.780314 0.279672 0.040523 Hg\n0.280314 0.720328 0.459477 Hg\n0.219686 0.720328 0.959477 Hg\n0.719686 0.279672 0.540523 Hg\n0.156428 0.964881 0.782616 Cl\n0.656428 0.035119 0.717384 Cl\n0.843572 0.035119 0.217384 Cl\n0.343572 0.964881 0.282616 Cl\n0.248053 0.328892 0.705206 Cl\n0.748053 0.671108 0.794794 Cl\n0.751947 0.671108 0.294794 Cl\n0.251947 0.328892 0.205206 Cl\n0.979845 0.319407 0.830414 Cl\n0.479845 0.680593 0.669586 Cl\n0.020155 0.680593 0.169586 Cl\n0.520155 0.319407 0.330414 Cl\n0.013974 0.299689 0.330147 Cl\n0.513974 0.700311 0.169853 Cl\n0.986026 0.700311 0.669853 Cl\n0.486026 0.299689 0.830147 Cl\n0.764538 0.532575 0.041362 Cl\n0.264538 0.467425 0.458638 Cl\n0.235462 0.467425 0.958638 Cl\n0.735462 0.532575 0.541362 Cl\n0.695783 0.177677 0.960188 Cl\n0.195783 0.822323 0.539812 Cl\n0.304217 0.822323 0.039812 Cl\n0.804217 0.177677 0.460188 Cl\n0.579073 0.196764 0.105508 Cl\n0.079073 0.803236 0.394492 Cl\n0.420927 0.803236 0.894492 Cl\n0.920927 0.196764 0.605508 Cl\n0.435069 0.174420 0.559445 Cl\n0.935069 0.825580 0.940555 Cl\n0.564931 0.825580 0.440555 Cl\n0.064931 0.174420 0.059445 Cl\n",
"nsites": 56,
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"elements": [
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],
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"volume": 2187.894196234814,
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"formula_full": "Cs16 Hg8 Cl32",
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"spacegroup": 14
},
{
"id": "mp-1017390",
"created_at": "2022-09-04T14:45:38.013994Z",
"structure_string": "Rb2 Na2 Mg12\n1.0\n5.479482 0.000000 0.000000\n0.000000 6.512223 0.000000\n0.000000 0.000000 13.127831\nRb Na Mg\n2 2 12\ndirect\n0.500000 0.500000 0.178970 Rb\n0.500000 0.000000 0.678970 Rb\n0.500000 0.000000 0.171554 Na\n0.500000 0.500000 0.671554 Na\n0.500000 0.250130 0.423565 Mg\n0.500000 0.749870 0.423565 Mg\n0.000000 0.758330 0.057727 Mg\n0.000000 0.241670 0.057727 Mg\n0.000000 0.000000 0.335254 Mg\n0.000000 0.500000 0.351634 Mg\n0.500000 0.750130 0.923565 Mg\n0.500000 0.249870 0.923565 Mg\n0.000000 0.258330 0.557727 Mg\n0.000000 0.741670 0.557727 Mg\n0.000000 0.500000 0.835254 Mg\n0.000000 0.000000 0.851634 Mg\n",
"nsites": 16,
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"elements": [
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"volume": 468.4483845951325,
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"formula_full": "Rb2 Na2 Mg12",
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"spacegroup": 38
},
{
"id": "mp-558855",
"created_at": "2022-09-04T14:45:38.027539Z",
"structure_string": "Cr8 O21\n1.0\n5.522564 0.000000 0.000000\n-1.375957 -6.543070 0.000000\n0.076694 3.239988 -11.822177\nCr O\n8 21\ndirect\n0.293124 0.665490 0.895037 Cr\n0.706876 0.334510 0.104963 Cr\n0.652298 0.127115 0.746025 Cr\n0.347702 0.872885 0.253975 Cr\n0.151797 0.143868 0.931645 Cr\n0.848203 0.856132 0.068355 Cr\n0.270477 0.264229 0.473411 Cr\n0.729523 0.735771 0.526589 Cr\n0.617647 0.956967 0.605861 O\n0.382353 0.043033 0.394139 O\n0.818286 0.783412 0.409668 O\n0.181714 0.216588 0.590332 O\n0.730171 0.368887 0.744208 O\n0.269829 0.631113 0.255792 O\n0.911841 0.160384 0.057418 O\n0.088159 0.839616 0.942582 O\n0.303821 0.615447 0.761202 O\n0.696179 0.384553 0.238798 O\n0.424597 0.212580 0.047719 O\n0.575403 0.787420 0.952281 O\n0.385282 0.088558 0.809803 O\n0.614718 0.911442 0.190197 O\n0.962185 0.711620 0.593864 O\n0.037815 0.288380 0.406136 O\n0.197506 0.445630 0.937156 O\n0.802494 0.554370 0.062844 O\n0.130849 0.931518 0.182080 O\n0.869151 0.068482 0.817920 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"density": 2.922953191889481,
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"volume": 427.1887247242977,
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"formula_full": "Cr8 O21",
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"energy": -230.02370499,
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{
"id": "mp-1227190",
"created_at": "2022-09-04T14:45:38.067894Z",
"structure_string": "Ca4 Zr1 Ti3 Ge4 O20\n1.0\n6.832709 0.000000 0.000000\n0.414996 8.061163 0.000000\n0.455700 2.999880 7.489466\nCa Zr Ti Ge O\n4 1 3 4 20\ndirect\n0.627076 0.199594 0.544274 Ca\n0.119183 0.695549 0.052743 Ca\n0.880817 0.304451 0.947257 Ca\n0.372924 0.800406 0.455726 Ca\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Ti\n0.751834 0.749356 0.746016 Ti\n0.248166 0.250644 0.253984 Ti\n0.882980 0.943753 0.308384 Ge\n0.374161 0.449047 0.803980 Ge\n0.625839 0.550953 0.196020 Ge\n0.117020 0.056247 0.691616 Ge\n0.447083 0.726055 0.163731 O\n0.946766 0.238871 0.655061 O\n0.703176 0.904135 0.484609 O\n0.201923 0.407503 0.987944 O\n0.053234 0.761129 0.344939 O\n0.552917 0.273945 0.836269 O\n0.798077 0.592497 0.012056 O\n0.296824 0.095865 0.515391 O\n0.482945 0.655917 0.762427 O\n0.982277 0.155205 0.268289 O\n0.218505 0.012553 0.901054 O\n0.735527 0.512692 0.401255 O\n0.017723 0.844795 0.731711 O\n0.517055 0.344083 0.237573 O\n0.264473 0.487308 0.598745 O\n0.781495 0.987447 0.098946 O\n0.875982 0.559008 0.688949 O\n0.366154 0.057258 0.206391 O\n0.633846 0.942742 0.793609 O\n0.124018 0.440992 0.311051 O\n",
"nsites": 32,
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"density": 4.048271106261413,
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"formula_full": "Ca4 Zr1 Ti3 Ge4 O20",
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"energy": -255.8594557,
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{
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"structure_string": "Na4 Ce4 Ti2 Si2 C4 O24\n1.0\n5.068863 0.000000 0.000000\n2.511670 7.196002 0.000000\n2.488930 1.978354 13.688592\nNa Ce Ti Si C O\n4 4 2 2 4 24\ndirect\n0.825575 0.862351 0.473491 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.174425 0.137649 0.526509 Na\n0.405299 0.343016 0.782729 Ce\n0.308518 0.219040 0.217866 Ce\n0.691482 0.780960 0.782134 Ce\n0.594701 0.656984 0.217271 Ce\n0.197956 0.604194 0.999688 Ti\n0.802044 0.395806 0.000312 Ti\n0.907561 0.961295 0.141615 Si\n0.092439 0.038705 0.858385 Si\n0.238215 0.792164 0.647585 C\n0.761785 0.207836 0.352415 C\n0.939090 0.398823 0.653660 C\n0.060910 0.601177 0.346340 C\n0.221912 0.956786 0.156963 O\n0.303260 0.066705 0.756272 O\n0.463137 0.809429 0.594531 O\n0.133976 0.543504 0.259777 O\n0.821608 0.599319 0.393012 O\n0.279444 0.837668 0.916306 O\n0.767140 0.334384 0.623850 O\n0.093880 0.208704 0.916145 O\n0.536863 0.190571 0.405469 O\n0.501253 0.447066 0.918351 O\n0.778088 0.043214 0.843037 O\n0.254176 0.693403 0.736099 O\n0.010696 0.129188 0.378966 O\n0.072700 0.401696 0.082443 O\n0.989304 0.870812 0.621034 O\n0.927300 0.598304 0.917557 O\n0.745824 0.306597 0.263901 O\n0.866024 0.456496 0.740223 O\n0.720556 0.162332 0.083694 O\n0.178392 0.400681 0.606988 O\n0.696740 0.933295 0.243728 O\n0.906120 0.791296 0.083855 O\n0.498747 0.552934 0.081649 O\n0.232860 0.665616 0.376150 O\n",
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"formula_full": "Na4 Ce4 Ti2 Si2 C4 O24",
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{
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{
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{
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"structure_string": "Mg1 V4 S8\n1.0\n6.049940 0.000167 3.490839\n2.015533 5.703539 3.493029\n-0.001420 0.001690 6.984124\nMg V S\n1 4 8\ndirect\n0.124776 0.125129 0.125061 Mg\n0.514830 0.514629 0.514672 V\n0.514764 0.514721 0.955825 V\n0.955896 0.514646 0.514745 V\n0.514762 0.955801 0.514760 V\n0.750599 0.750471 0.750598 S\n0.264902 0.264682 0.705651 S\n0.264790 0.705719 0.264623 S\n0.705630 0.264805 0.264818 S\n0.750457 0.248313 0.750779 S\n0.248565 0.750484 0.750293 S\n0.264745 0.264854 0.264735 S\n0.750299 0.750742 0.248423 S\n",
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