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{
"id": "mp-650996",
"created_at": "2022-09-04T14:44:24.695322Z",
"structure_string": "Ru28 C80 S8 O80\n1.0\n11.407386 0.000000 0.000000\n0.000000 14.548652 0.000000\n0.000000 0.000000 21.507221\nRu C S O\n28 80 8 80\ndirect\n0.966880 0.643826 0.297661 Ru\n0.782710 0.393561 0.814547 Ru\n0.457146 0.969658 0.189630 Ru\n0.111452 0.882153 0.015045 Ru\n0.349627 0.769542 0.598538 Ru\n0.738134 0.437680 0.387437 Ru\n0.033120 0.143826 0.202339 Ru\n0.217290 0.893561 0.685453 Ru\n0.053883 0.043855 0.081346 Ru\n0.446117 0.956145 0.581346 Ru\n0.542854 0.469658 0.310370 Ru\n0.849627 0.730458 0.401462 Ru\n0.888548 0.382153 0.484955 Ru\n0.042854 0.030342 0.689630 Ru\n0.533120 0.356174 0.797661 Ru\n0.388548 0.117847 0.515045 Ru\n0.553883 0.456145 0.918654 Ru\n0.650373 0.269542 0.901462 Ru\n0.611452 0.617847 0.984955 Ru\n0.946117 0.543855 0.418654 Ru\n0.466880 0.856174 0.702339 Ru\n0.717290 0.606439 0.314547 Ru\n0.282710 0.106439 0.185453 Ru\n0.261866 0.937680 0.112563 Ru\n0.761866 0.562320 0.887437 Ru\n0.957146 0.530342 0.810370 Ru\n0.238134 0.062320 0.612563 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"nelements": 4,
"elements": [
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],
"chemical_system": "C-O-Ru-S",
"density": 2.4783468257855925,
"density_atomic": 0.05491144602392447,
"volume": 3569.383328834655,
"volume_molar": 10.967004506448806,
"formula_full": "Ru28 C80 S8 O80",
"formula_reduced": "Ru7C20(SO10)2",
"formula_anonymous": "A2B7C20D20",
"energy": -1610.27424022,
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"updated_at": "2021-11-28T01:36:42.894000Z",
"spacegroup": 19
},
{
"id": "mp-723248",
"created_at": "2022-09-04T14:40:17.344437Z",
"structure_string": "Re20 H16 C80 O80\n1.0\n19.675408 0.000000 0.000000\n0.000000 9.944086 0.000000\n0.000000 4.153934 21.307699\nRe H C O\n20 16 80 80\ndirect\n0.609110 0.208098 0.716594 Re\n0.109110 0.791902 0.783406 Re\n0.390890 0.791902 0.283406 Re\n0.890890 0.208098 0.216594 Re\n0.485568 0.152499 0.832515 Re\n0.985568 0.847501 0.667485 Re\n0.514432 0.847501 0.167485 Re\n0.014432 0.152499 0.332515 Re\n0.433058 0.839930 0.831967 Re\n0.933058 0.160070 0.668033 Re\n0.566942 0.160070 0.168033 Re\n0.066942 0.839930 0.331967 Re\n0.433211 0.819245 0.690000 Re\n0.933211 0.180755 0.810000 Re\n0.566789 0.180755 0.310000 Re\n0.066789 0.819245 0.190000 Re\n0.582910 0.940452 0.639666 Re\n0.082910 0.059548 0.860334 Re\n0.417090 0.059548 0.360334 Re\n0.917090 0.940452 0.139666 Re\n0.526402 0.164397 0.755400 H\n0.026402 0.835603 0.744600 H\n0.473598 0.835603 0.244600 H\n0.973598 0.164397 0.255400 H\n0.463640 0.009111 0.792260 H\n0.963640 0.990889 0.707740 H\n0.536360 0.990889 0.207740 H\n0.036360 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"elements": [
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"formula_full": "Re20 H16 C80 O80",
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"energy": -1612.97368782,
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"updated_at": "2021-11-28T01:34:52.554000Z",
"spacegroup": 14
},
{
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{
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{
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0.072943 0.560656 P\n0.572949 0.360789 0.060656 P\n0.360791 0.005611 0.060658 P\n0.005623 0.572953 0.060659 P\n0.167648 0.576266 0.323941 P\n0.576265 0.932150 0.323939 P\n0.932169 0.167643 0.323940 P\n0.667644 0.432148 0.823942 P\n0.432165 0.076256 0.823940 P\n0.076258 0.667652 0.823938 P\n0.832344 0.423750 0.676060 P\n0.423738 0.067846 0.676059 P\n0.067823 0.832361 0.676059 P\n0.332349 0.567843 0.176058 P\n0.567828 0.923749 0.176059 P\n0.923744 0.332352 0.176061 P\n0.795048 0.534383 0.259948 H\n0.534385 0.410650 0.259948 H\n0.410710 0.794943 0.259949 H\n0.295047 0.910620 0.759948 H\n0.910712 0.034396 0.759949 H\n0.034385 0.295016 0.759948 H\n0.205013 0.465600 0.740054 H\n0.465604 0.589337 0.740054 H\n0.589311 0.205030 0.740056 H\n0.705013 0.089334 0.240054 H\n0.089309 0.965606 0.240056 H\n0.965603 0.705005 0.240054 H\n0.738802 0.470671 0.562954 Pb\n0.470750 0.227555 0.562917 Pb\n0.227638 0.738698 0.562964 Pb\n0.238773 0.727604 0.062961 Pb\n0.727627 0.970717 0.062957 Pb\n0.970743 0.238804 0.062916 Pb\n0.261206 0.529321 0.437050 Pb\n0.529268 0.772428 0.437083 Pb\n0.772360 0.261301 0.437037 Pb\n0.761236 0.272389 0.937044 Pb\n0.272372 0.029285 0.937043 Pb\n0.029274 0.761196 0.937084 Pb\n0.125978 0.125893 0.622255 Pb\n0.625979 0.625887 0.122255 Pb\n0.874017 0.874145 0.377754 Pb\n0.374017 0.374071 0.877753 Pb\n0.167511 0.167574 0.497346 Pb\n0.667508 0.667572 0.997346 Pb\n0.832471 0.832441 0.502660 Pb\n0.332473 0.332425 0.002660 Pb\n0.213099 0.213125 0.360682 Pb\n0.713099 0.713116 0.860682 Pb\n0.786864 0.786887 0.639323 Pb\n0.286864 0.286901 0.139323 Pb\n0.546133 0.546139 0.361630 Cl\n0.046132 0.046097 0.861631 Cl\n0.453868 0.453879 0.638374 Cl\n0.953868 0.953881 0.138375 Cl\n0.499998 0.500001 0.500003 Cl\n0.000000 0.999997 0.000003 Cl\n0.844646 0.466286 0.405311 O\n0.466292 0.283753 0.405306 O\n0.283731 0.844655 0.405311 O\n0.344654 0.783750 0.905311 O\n0.783733 0.966302 0.905310 O\n0.966293 0.344644 0.905307 O\n0.155370 0.533683 0.594691 O\n0.533698 0.716255 0.594694 O\n0.716270 0.155341 0.594691 O\n0.655363 0.216262 0.094691 O\n0.216268 0.033700 0.094691 O\n0.033698 0.655361 0.094694 O\n0.818897 0.328498 0.642505 O\n0.328498 0.210100 0.642504 O\n0.210088 0.818898 0.642504 O\n0.318898 0.710099 0.142504 O\n0.710089 0.828512 0.142503 O\n0.828497 0.318896 0.142505 O\n0.181094 0.671504 0.357498 O\n0.671473 0.789908 0.357499 O\n0.789918 0.181117 0.357497 O\n0.681091 0.289904 0.857499 O\n0.289916 0.171467 0.857498 O\n0.171472 0.681123 0.857498 O\n0.889873 0.594073 0.572099 O\n0.594081 0.943949 0.572097 O\n0.943979 0.889857 0.572096 O\n0.389873 0.443952 0.072099 O\n0.443979 0.094067 0.072096 O\n0.094080 0.389871 0.072097 O\n0.110132 0.405930 0.427903 O\n0.405931 0.056033 0.427904 O\n0.056017 0.110138 0.427906 O\n0.610134 0.556037 0.927903 O\n0.556015 0.905939 0.927905 O\n0.905932 0.610133 0.927904 O\n0.977490 0.135631 0.560998 O\n0.135623 0.325898 0.560997 O\n0.325902 0.977478 0.560999 O\n0.477488 0.825884 0.060999 O\n0.825902 0.635621 0.060998 O\n0.635626 0.477485 0.060997 O\n0.022505 0.864374 0.439004 O\n0.864357 0.674103 0.439003 O\n0.674097 0.022531 0.439004 O\n0.522508 0.174114 0.939004 O\n0.174097 0.364368 0.939004 O\n0.364354 0.522534 0.939003 O\n0.144190 0.679197 0.278487 O\n0.679194 0.898135 0.278485 O\n0.898127 0.144185 0.278488 O\n0.644191 0.398122 0.778487 O\n0.398130 0.179202 0.778488 O\n0.179190 0.644190 0.778484 O\n0.855798 0.320808 0.721517 O\n0.320802 0.101866 0.721519 O\n0.101873 0.855812 0.721515 O\n0.355799 0.601880 0.221517 O\n0.601870 0.820796 0.221516 O\n0.820807 0.355810 0.221520 O\n0.754982 0.624523 0.277208 O\n0.624521 0.343302 0.277210 O\n0.343310 0.754957 0.277210 O\n0.254978 0.843288 0.777206 O\n0.843311 0.124519 0.777211 O\n0.124520 0.254971 0.777210 O\n0.245027 0.375476 0.722792 O\n0.375477 0.656693 0.722791 O\n0.656697 0.245029 0.722794 O\n0.745031 0.156705 0.222793 O\n0.156696 0.875483 0.222793 O\n0.875476 0.745036 0.222791 O\n0.888596 0.421177 0.484074 O\n0.421181 0.206178 0.484069 O\n0.206154 0.888579 0.484075 O\n0.388594 0.706152 0.984075 O\n0.706152 0.921199 0.984073 O\n0.921174 0.388577 0.984070 O\n0.111416 0.578827 0.515927 O\n0.578822 0.793817 0.515930 O\n0.793837 0.111418 0.515927 O\n0.611418 0.293832 0.015927 O\n0.293837 0.078812 0.015929 O\n0.078829 0.611424 0.015930 O\n0.018152 0.563111 0.336396 O\n0.563128 0.082332 0.336396 O\n0.082352 0.018138 0.336396 O\n0.518149 0.582349 0.836396 O\n0.582349 0.063117 0.836397 O\n0.063128 0.518144 0.836396 O\n0.981835 0.436896 0.663604 O\n0.436869 0.917673 0.663604 O\n0.917650 0.981850 0.663605 O\n0.481838 0.417657 0.163605 O\n0.417652 0.936890 0.163605 O\n0.936870 0.481853 0.163604 O\n0.952340 0.314106 0.322757 O\n0.314103 0.410817 0.322761 O\n0.410804 0.952338 0.322758 O\n0.452341 0.910798 0.822758 O\n0.910803 0.814103 0.822758 O\n0.814103 0.452319 0.822762 O\n0.047673 0.685899 0.677241 O\n0.685891 0.589185 0.677240 O\n0.589174 0.047673 0.677240 O\n0.547670 0.089187 0.177240 O\n0.089177 0.185906 0.177240 O\n0.185892 0.547683 0.177240 O\n",
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"elements": [
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"B",
"P",
"H",
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],
"chemical_system": "B-Cl-Co-H-O-P-Pb",
"density": 5.436903124691487,
"density_atomic": 0.07447503137361615,
"volume": 2578.045238232941,
"volume_molar": 8.086120474107554,
"formula_full": "Co12 B6 P24 H12 Pb24 Cl6 O108",
"formula_reduced": "Co2BP4H2Pb4ClO18",
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"updated_at": "2021-11-28T01:36:09.402000Z",
"spacegroup": 167
},
{
"id": "mp-667742",
"created_at": "2022-09-04T14:40:27.221801Z",
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Se\n0.264693 0.296629 0.236761 Se\n0.872297 0.666183 0.292749 Se\n0.766642 0.721030 0.047684 Se\n0.964076 0.266116 0.156128 Se\n0.132098 0.097733 0.708289 Se\n0.963054 0.243500 0.482050 Se\n0.224813 0.114488 0.095444 Se\n0.854444 0.350015 0.193782 Se\n0.188003 0.429636 0.075743 Se\n0.942537 0.112377 0.537598 Se\n0.235307 0.796629 0.763239 Se\n0.557463 0.612377 0.462402 Se\n0.266642 0.778970 0.047684 Se\n0.145556 0.649985 0.806218 Se\n0.855722 0.120288 0.199979 Se\n0.640020 0.117954 0.601271 Se\n0.598884 0.434595 0.585797 Se\n0.461577 0.224817 0.658806 Se\n0.140628 0.265093 0.540328 Se\n0.238024 0.684876 0.267820 Se\n0.602664 0.826438 0.975549 Se\n0.304445 0.402742 0.992153 Se\n0.901116 0.934595 0.414203 Se\n0.036946 0.756500 0.517950 Se\n0.144278 0.879712 0.800021 Se\n0.057463 0.887623 0.462402 Se\n0.354444 0.149985 0.193782 Se\n0.897336 0.326438 0.024451 Se\n0.098884 0.065405 0.585797 Se\n0.233358 0.278970 0.952316 Se\n0.397336 0.173562 0.024451 Se\n0.688003 0.070364 0.075743 Se\n0.764693 0.203371 0.236761 Se\n0.399798 0.165106 0.551031 Se\n0.671455 0.242346 0.064504 Se\n0.442537 0.387623 0.537598 Se\n0.127703 0.333817 0.707251 Se\n0.733358 0.221030 0.952316 Se\n0.899799 0.334894 0.551031 Se\n0.401116 0.565405 0.414203 Se\n0.761976 0.315124 0.732180 Se\n0.367902 0.597733 0.291711 Se\n0.140020 0.382046 0.601271 Se\n0.359980 0.882046 0.398729 Se\n0.735307 0.703371 0.763239 Se\n0.261976 0.184876 0.732180 Se\n0.035924 0.733884 0.843872 Se\n0.627703 0.166183 0.707251 Se\n0.038422 0.724817 0.341194 Se\n0.195555 0.902742 0.007847 Se\n0.644278 0.620288 0.800021 Se\n0.811997 0.570364 0.924256 Se\n0.695555 0.597258 0.007847 Se\n0.775187 0.885513 0.904556 Se\n0.640628 0.234907 0.540328 Se\n0.171455 0.257654 0.064504 Se\n0.600201 0.834894 0.448969 Se\n0.804445 0.097258 0.992153 Se\n0.536946 0.743500 0.517950 Se\n0.538423 0.775183 0.341194 Se\n0.645556 0.850015 0.806218 Se\n0.961577 0.275183 0.658806 Se\n0.632098 0.402267 0.708289 Se\n0.328545 0.757654 0.935496 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F\n0.784837 0.975795 0.553911 F\n0.492789 0.009955 0.319467 F\n",
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"elements": [
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"Se",
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],
"chemical_system": "F-Sb-Se",
"density": 3.6302100466172456,
"density_atomic": 0.041604861843187804,
"volume": 4614.845272739134,
"volume_molar": 14.474608238570655,
"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
"formula_anonymous": "AB5C6",
"energy": -805.9336345699999,
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"updated_at": "2021-11-28T01:34:47.110000Z",
"spacegroup": 14
},
{
"id": "mp-651806",
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}