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"results": [
{
"id": "mp-1194974",
"created_at": "2022-09-04T14:44:23.510103Z",
"structure_string": "Ca4 H72 Br8 O36\n1.0\n7.789473 0.000000 -1.489341\n0.000000 8.850776 0.000000\n0.078941 0.000000 18.531224\nCa H Br O\n4 72 8 36\ndirect\n0.086075 0.739326 0.397961 Ca\n0.586075 0.760674 0.897961 Ca\n0.913925 0.260674 0.602039 Ca\n0.413925 0.239326 0.102039 Ca\n0.473227 0.812449 0.432490 H\n0.973227 0.687551 0.932490 H\n0.526773 0.187551 0.567510 H\n0.026773 0.312449 0.067510 H\n0.429899 0.701391 0.492007 H\n0.929899 0.798609 0.992007 H\n0.570101 0.298609 0.507993 H\n0.070101 0.201391 0.007993 H\n0.226646 0.030620 0.484463 H\n0.726646 0.469380 0.984463 H\n0.773354 0.969380 0.515537 H\n0.273354 0.530620 0.015537 H\n0.183696 0.060085 0.398420 H\n0.683696 0.439915 0.898420 H\n0.816304 0.939915 0.601580 H\n0.316304 0.560085 0.101580 H\n0.189482 0.735416 0.566060 H\n0.689482 0.764584 0.066060 H\n0.810518 0.264584 0.433940 H\n0.310518 0.235416 0.933940 H\n0.017827 0.833900 0.548800 H\n0.517827 0.666100 0.048800 H\n0.982173 0.166100 0.451200 H\n0.482173 0.333900 0.951200 H\n0.762639 0.840863 0.293493 H\n0.262639 0.659137 0.793493 H\n0.237361 0.159137 0.706507 H\n0.737361 0.340863 0.206507 H\n0.869942 0.993757 0.307256 H\n0.369942 0.506243 0.807256 H\n0.130058 0.006243 0.692744 H\n0.630058 0.493757 0.192744 H\n0.309719 0.823630 0.287655 H\n0.809719 0.676370 0.787655 H\n0.690281 0.176370 0.712345 H\n0.190281 0.323630 0.212345 H\n0.151937 0.930185 0.264765 H\n0.651937 0.569815 0.764765 H\n0.848063 0.069815 0.735235 H\n0.348063 0.430185 0.235235 H\n0.794344 0.577072 0.458187 H\n0.294344 0.922928 0.958187 H\n0.205656 0.422928 0.541813 H\n0.705656 0.077072 0.041813 H\n0.716378 0.597898 0.374275 H\n0.216378 0.902102 0.874275 H\n0.283622 0.402102 0.625725 H\n0.783622 0.097898 0.125725 H\n0.263423 0.432249 0.418405 H\n0.763423 0.067751 0.918405 H\n0.736577 0.567751 0.581595 H\n0.236577 0.932249 0.081595 H\n0.075130 0.402173 0.433075 H\n0.575130 0.097827 0.933075 H\n0.924870 0.597827 0.566925 H\n0.424870 0.902173 0.066925 H\n0.007379 0.486399 0.279670 H\n0.507379 0.013601 0.779670 H\n0.992621 0.513601 0.720330 H\n0.492621 0.986399 0.220330 H\n0.024840 0.639439 0.236800 H\n0.524840 0.860561 0.736800 H\n0.975160 0.360561 0.763200 H\n0.475160 0.139439 0.263200 H\n0.419379 0.945818 0.583070 H\n0.919379 0.554182 0.083070 H\n0.580621 0.054182 0.416930 H\n0.080621 0.445818 0.916930 H\n0.294751 0.070723 0.603707 H\n0.794751 0.429277 0.103707 H\n0.705249 0.929277 0.396293 H\n0.205249 0.570723 0.896293 H\n0.973227 0.216296 0.266496 Br\n0.473227 0.283704 0.766496 Br\n0.026773 0.783704 0.733504 Br\n0.526773 0.716296 0.233504 Br\n0.496003 0.702455 0.622327 Br\n0.996003 0.797545 0.122327 Br\n0.503997 0.297545 0.377673 Br\n0.003997 0.202455 0.877673 Br\n0.391470 0.731762 0.440482 O\n0.891470 0.768238 0.940482 O\n0.608530 0.268238 0.559518 O\n0.108530 0.231762 0.059518 O\n0.134375 0.021866 0.439661 O\n0.634375 0.478134 0.939661 O\n0.865625 0.978134 0.560339 O\n0.365625 0.521866 0.060339 O\n0.076133 0.742586 0.533682 O\n0.576133 0.757414 0.033682 O\n0.923867 0.257414 0.466318 O\n0.423867 0.242586 0.966318 O\n0.842851 0.898282 0.331049 O\n0.342851 0.601718 0.831049 O\n0.157149 0.101718 0.668951 O\n0.657149 0.398282 0.168951 O\n0.222628 0.882350 0.307620 O\n0.722628 0.617650 0.807620 O\n0.777372 0.117650 0.692380 O\n0.277372 0.382350 0.192380 O\n0.815496 0.622493 0.412170 O\n0.315496 0.877507 0.912170 O\n0.184504 0.377507 0.587830 O\n0.684504 0.122493 0.087830 O\n0.170689 0.475674 0.440930 O\n0.670689 0.024326 0.940930 O\n0.829311 0.524326 0.559070 O\n0.329311 0.975674 0.059070 O\n0.026491 0.595892 0.285715 O\n0.526491 0.904108 0.785715 O\n0.973509 0.404108 0.714285 O\n0.473509 0.095892 0.214285 O\n0.367665 0.045136 0.566947 O\n0.867665 0.454864 0.066947 O\n0.632335 0.954864 0.433053 O\n0.132335 0.545136 0.933053 O\n",
"nsites": 120,
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"elements": [
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"H",
"Br",
"O"
],
"chemical_system": "Br-Ca-H-O",
"density": 1.880610083641382,
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"volume": 1278.6365514408926,
"volume_molar": 6.416774411381696,
"formula_full": "Ca4 H72 Br8 O36",
"formula_reduced": "CaH18Br2O9",
"formula_anonymous": "AB2C9D18",
"energy": -609.32399047,
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"updated_at": "2021-11-28T01:36:37.313000Z",
"spacegroup": 14
},
{
"id": "mp-698416",
"created_at": "2022-09-04T14:47:07.596900Z",
"structure_string": "Cd2 H24 C4 N4 Cl8\n1.0\n3.776205 -9.876550 0.000000\n3.776205 9.876550 0.000000\n0.000000 0.000000 7.537122\nCd H C N Cl\n2 24 4 4 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.979020 0.801408 0.529404 H\n0.801408 0.979020 0.470596 H\n0.301408 0.479020 0.029404 H\n0.479020 0.301408 0.970596 H\n0.020980 0.198592 0.470596 H\n0.198592 0.020980 0.529404 H\n0.698592 0.520980 0.970596 H\n0.520980 0.698592 0.029404 H\n0.110264 0.889736 0.340251 H\n0.889736 0.110264 0.659749 H\n0.389736 0.610264 0.840251 H\n0.610264 0.389736 0.159749 H\n0.091596 0.671157 0.482606 H\n0.671157 0.091596 0.517394 H\n0.171157 0.591596 0.982606 H\n0.591596 0.171157 0.017394 H\n0.908404 0.328843 0.517394 H\n0.328843 0.908404 0.482606 H\n0.828843 0.408404 0.017394 H\n0.408404 0.828843 0.982606 H\n0.187027 0.812973 0.681204 H\n0.812973 0.187027 0.318796 H\n0.312973 0.687027 0.181204 H\n0.687027 0.312973 0.818796 H\n0.185758 0.814242 0.535829 C\n0.814242 0.185758 0.464171 C\n0.314242 0.685758 0.035829 C\n0.685758 0.314242 0.964171 C\n0.113732 0.886268 0.479540 N\n0.886268 0.113732 0.520460 N\n0.386268 0.613732 0.979540 N\n0.613732 0.386268 0.020460 N\n0.269279 0.230721 0.750000 Cl\n0.230721 0.269279 0.250000 Cl\n0.730721 0.769279 0.250000 Cl\n0.769279 0.730721 0.750000 Cl\n0.628742 0.371258 0.442293 Cl\n0.371258 0.628742 0.557707 Cl\n0.871258 0.128742 0.942293 Cl\n0.128742 0.871258 0.057707 Cl\n",
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"elements": [
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"formula_full": "Cd2 H24 C4 N4 Cl8",
"formula_reduced": "CdH12C2(NCl2)2",
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"spacegroup": 64
},
{
"id": "mp-559455",
"created_at": "2022-09-04T14:46:02.125444Z",
"structure_string": "C16 S8 N8 Cl16 F40\n1.0\n15.829599 0.000000 0.000000\n0.000000 5.446881 0.000000\n0.000000 2.173424 19.334182\nC S N Cl F\n16 8 8 16 40\ndirect\n0.683178 0.543975 0.602791 C\n0.441234 0.071184 0.606995 C\n0.220832 0.419176 0.381887 C\n0.149718 0.111641 0.135059 C\n0.850282 0.888359 0.864941 C\n0.279168 0.419176 0.881887 C\n0.316822 0.456025 0.397209 C\n0.816822 0.543975 0.102791 C\n0.058766 0.071184 0.106995 C\n0.720832 0.580824 0.118113 C\n0.649718 0.888359 0.364941 C\n0.183178 0.456025 0.897209 C\n0.558766 0.928816 0.393005 C\n0.779168 0.580824 0.618113 C\n0.350282 0.111641 0.635059 C\n0.941234 0.928816 0.893005 C\n0.403257 0.729126 0.836202 S\n0.229292 0.787957 0.676922 S\n0.770708 0.212043 0.323078 S\n0.729292 0.212043 0.823078 S\n0.096743 0.729126 0.336202 S\n0.903257 0.270874 0.663798 S\n0.596743 0.270874 0.163798 S\n0.270708 0.787957 0.176922 S\n0.313684 0.635494 0.846640 N\n0.818039 0.108966 0.830189 N\n0.813684 0.364506 0.653360 N\n0.681961 0.108966 0.330189 N\n0.186316 0.635494 0.346640 N\n0.318039 0.891034 0.669811 N\n0.181961 0.891034 0.169811 N\n0.686316 0.364506 0.153360 N\n0.355878 0.055266 0.208559 Cl\n0.174390 0.759754 0.579753 Cl\n0.463571 0.764315 0.931725 Cl\n0.536429 0.235685 0.068275 Cl\n0.674390 0.240246 0.920247 Cl\n0.036429 0.764315 0.431725 Cl\n0.983789 0.548655 0.694855 Cl\n0.325610 0.759754 0.079753 Cl\n0.483789 0.451345 0.805145 Cl\n0.825610 0.240246 0.420247 Cl\n0.963571 0.235685 0.568275 Cl\n0.144122 0.055266 0.708559 Cl\n0.855878 0.944734 0.291441 Cl\n0.516211 0.548655 0.194855 Cl\n0.016211 0.451345 0.305145 Cl\n0.644122 0.944734 0.791441 Cl\n0.006109 0.993718 0.160055 F\n0.493891 0.993718 0.660055 F\n0.181234 0.345593 0.443724 F\n0.971516 0.715300 0.925863 F\n0.698796 0.791571 0.419644 F\n0.640792 0.477093 0.662597 F\n0.993891 0.006282 0.839945 F\n0.649695 0.756749 0.572260 F\n0.826827 0.365518 0.060503 F\n0.850305 0.756749 0.072260 F\n0.214646 0.223816 0.342431 F\n0.818766 0.654407 0.556276 F\n0.859208 0.477093 0.162597 F\n0.681234 0.654407 0.056276 F\n0.350305 0.243251 0.427740 F\n0.028484 0.284700 0.074137 F\n0.528484 0.715300 0.425863 F\n0.801204 0.791571 0.919644 F\n0.326827 0.634482 0.439497 F\n0.144244 0.291633 0.179748 F\n0.506109 0.006282 0.339945 F\n0.560295 0.101512 0.437750 F\n0.173173 0.634482 0.939497 F\n0.318766 0.345593 0.943724 F\n0.359208 0.522907 0.337403 F\n0.301204 0.208429 0.580356 F\n0.673173 0.365518 0.560503 F\n0.471516 0.284700 0.574137 F\n0.149695 0.243251 0.927740 F\n0.644244 0.708367 0.320252 F\n0.439705 0.898488 0.562250 F\n0.060295 0.898488 0.062250 F\n0.939705 0.101512 0.937750 F\n0.785354 0.776184 0.657569 F\n0.140792 0.522907 0.837403 F\n0.355756 0.291633 0.679748 F\n0.714646 0.776184 0.157569 F\n0.855756 0.708367 0.820252 F\n0.285354 0.223816 0.842431 F\n0.198796 0.208429 0.080356 F\n",
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"formula_full": "C16 S8 N8 Cl16 F40",
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{
"id": "mp-1197977",
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"structure_string": "P8 S4 N8 Cl24 O8\n1.0\n8.024595 0.000000 0.000000\n0.000000 12.547714 0.000000\n0.000000 1.253096 12.864830\nP S N Cl O\n8 4 8 24 8\ndirect\n0.546354 0.365984 0.672074 P\n0.046354 0.634016 0.827926 P\n0.453646 0.634016 0.327926 P\n0.953646 0.365984 0.172074 P\n0.160453 0.132457 0.817478 P\n0.660453 0.867543 0.682522 P\n0.839547 0.867543 0.182522 P\n0.339547 0.132457 0.317478 P\n0.454242 0.253579 0.870997 S\n0.954242 0.746421 0.629003 S\n0.545758 0.746421 0.129003 S\n0.045758 0.253579 0.370997 S\n0.549800 0.272194 0.759867 N\n0.049800 0.727806 0.740133 N\n0.450200 0.727806 0.240133 N\n0.950200 0.272194 0.259867 N\n0.260401 0.231925 0.843738 N\n0.760401 0.768075 0.656262 N\n0.739599 0.768075 0.156262 N\n0.239599 0.231925 0.343738 N\n0.561379 0.515884 0.713243 Cl\n0.061379 0.484116 0.786757 Cl\n0.438621 0.484116 0.286757 Cl\n0.938621 0.515884 0.213243 Cl\n0.348502 0.370512 0.576917 Cl\n0.848502 0.629488 0.923083 Cl\n0.651498 0.629488 0.423083 Cl\n0.151498 0.370512 0.076917 Cl\n0.740802 0.350521 0.579555 Cl\n0.240802 0.649479 0.920445 Cl\n0.259198 0.649479 0.420445 Cl\n0.759198 0.350521 0.079555 Cl\n0.208506 0.992007 0.900122 Cl\n0.708506 0.007993 0.599878 Cl\n0.791494 0.007993 0.099878 Cl\n0.291494 0.992007 0.400122 Cl\n0.168838 0.096700 0.669423 Cl\n0.668838 0.903300 0.830577 Cl\n0.831162 0.903300 0.330577 Cl\n0.331162 0.096700 0.169423 Cl\n0.920193 0.161002 0.840627 Cl\n0.420193 0.838998 0.659373 Cl\n0.079807 0.838998 0.159373 Cl\n0.579807 0.161002 0.340627 Cl\n0.528966 0.159428 0.925013 O\n0.028966 0.840572 0.574987 O\n0.471034 0.840572 0.074987 O\n0.971034 0.159428 0.425013 O\n0.455117 0.350974 0.922536 O\n0.955117 0.649026 0.577464 O\n0.544883 0.649026 0.077464 O\n0.044883 0.350974 0.422536 O\n",
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{
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"structure_string": "Cr2 N4 O8\n1.0\n5.716944 0.000000 0.000000\n0.000000 5.944900 0.000000\n0.000000 2.685281 7.483017\nCr N O\n2 4 8\ndirect\n0.000000 0.978053 0.009563 Cr\n0.500000 0.358291 0.367676 Cr\n0.000000 0.370465 0.379814 N\n0.000000 0.744778 0.743338 N\n0.500000 0.115939 0.960223 N\n0.500000 0.081596 0.423941 N\n0.242119 0.946389 0.132602 O\n0.757881 0.946389 0.132602 O\n0.000000 0.736283 0.898812 O\n0.000000 0.223107 0.842780 O\n0.185535 0.417698 0.451448 O\n0.814465 0.417698 0.451448 O\n0.500000 0.463698 0.152285 O\n0.500000 0.052616 0.839466 O\n",
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{
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