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{
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{
"id": "mp-684944",
"created_at": "2022-09-04T14:40:15.851335Z",
"structure_string": "In8 S12\n1.0\n3.824415 6.713530 0.000000\n-3.824415 6.713530 0.000000\n0.000000 4.088151 12.886942\nIn S\n8 12\ndirect\n0.706202 0.706202 0.393954 In\n0.804502 0.804502 0.749886 In\n0.002784 0.002784 0.521938 In\n0.254569 0.254569 0.236739 In\n0.247776 0.753763 0.238378 In\n0.290405 0.290405 0.555236 In\n0.753763 0.247776 0.238378 In\n0.793740 0.793740 0.080605 In\n0.629323 0.119892 0.626704 S\n0.893172 0.893172 0.375031 S\n0.119892 0.629323 0.626704 S\n0.117159 0.117159 0.141445 S\n0.889655 0.347804 0.374661 S\n0.873373 0.873373 0.890494 S\n0.107012 0.107012 0.644870 S\n0.347804 0.889655 0.374661 S\n0.141970 0.609526 0.127440 S\n0.609526 0.141970 0.127440 S\n0.378315 0.378315 0.360476 S\n0.601559 0.601559 0.127461 S\n",
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{
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"created_at": "2022-09-04T14:47:00.071868Z",
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"updated_at": "2021-11-28T01:37:46.938000Z",
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},
{
"id": "mp-27707",
"created_at": "2022-09-04T14:41:03.915441Z",
"structure_string": "Rb2 Co2 Cl6\n1.0\n3.579946 -6.200649 0.000000\n3.579946 6.200649 0.000000\n0.000000 0.000000 5.893534\nRb Co Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.844057 0.155943 0.750000 Cl\n0.688114 0.844057 0.250000 Cl\n0.155943 0.311886 0.250000 Cl\n0.844057 0.688114 0.750000 Cl\n0.155943 0.844057 0.250000 Cl\n0.311886 0.155943 0.750000 Cl\n",
"nsites": 10,
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"volume": 261.6492009140766,
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"formula_full": "Rb2 Co2 Cl6",
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},
{
"id": "mp-1195374",
"created_at": "2022-09-04T14:48:12.290857Z",
"structure_string": "Hg4 H36 C12 S4 I12\n1.0\n16.591097 0.000000 0.000000\n0.000000 9.050672 0.000000\n0.000000 7.758873 9.853296\nHg H C S I\n4 36 12 4 12\ndirect\n0.521633 0.686000 0.567874 Hg\n0.978367 0.686000 0.067874 Hg\n0.478367 0.314000 0.432126 Hg\n0.021633 0.314000 0.932126 Hg\n0.268238 0.174981 0.787071 H\n0.231762 0.174981 0.287071 H\n0.731762 0.825019 0.212929 H\n0.768238 0.825019 0.712929 H\n0.305969 0.950427 0.928777 H\n0.194031 0.950427 0.428777 H\n0.694031 0.049573 0.071223 H\n0.805969 0.049573 0.571223 H\n0.229371 0.066156 0.956332 H\n0.270629 0.066156 0.456332 H\n0.770629 0.933844 0.043668 H\n0.729371 0.933844 0.543668 H\n0.415815 0.921682 0.113581 H\n0.084185 0.921682 0.613581 H\n0.584185 0.078318 0.886419 H\n0.915815 0.078318 0.386419 H\n0.422318 0.118536 0.115083 H\n0.077682 0.118536 0.615083 H\n0.577682 0.881464 0.884917 H\n0.922318 0.881464 0.384917 H\n0.327492 0.996573 0.151787 H\n0.172508 0.996573 0.651787 H\n0.672508 0.003427 0.848213 H\n0.827492 0.003427 0.348213 H\n0.302964 0.500618 0.785103 H\n0.197036 0.500618 0.285103 H\n0.697036 0.499382 0.214897 H\n0.802964 0.499382 0.714897 H\n0.258538 0.347676 0.953492 H\n0.241462 0.347676 0.453492 H\n0.741462 0.652324 0.046508 H\n0.758538 0.652324 0.546508 H\n0.358098 0.446953 0.928311 H\n0.141902 0.446953 0.428311 H\n0.641902 0.553047 0.071689 H\n0.858098 0.553047 0.571689 H\n0.282198 0.085647 0.895953 C\n0.217802 0.085647 0.395953 C\n0.717802 0.914353 0.104047 C\n0.782198 0.914353 0.604047 C\n0.383264 0.042714 0.092824 C\n0.116736 0.042714 0.592824 C\n0.616736 0.957286 0.907176 C\n0.883264 0.957286 0.407176 C\n0.314437 0.393320 0.894254 C\n0.185563 0.393320 0.394254 C\n0.685563 0.606680 0.105746 C\n0.814437 0.606680 0.605746 C\n0.362988 0.200796 0.913809 S\n0.137012 0.200796 0.413809 S\n0.637012 0.799204 0.086191 S\n0.862988 0.799204 0.586191 S\n0.375476 0.602329 0.505896 I\n0.124524 0.602329 0.005896 I\n0.624524 0.397671 0.494104 I\n0.875476 0.397671 0.994104 I\n0.591038 0.014882 0.344883 I\n0.908962 0.014882 0.844883 I\n0.408962 0.985118 0.655117 I\n0.091038 0.985118 0.155117 I\n0.581875 0.489586 0.827593 I\n0.918125 0.489586 0.327593 I\n0.418125 0.510414 0.172407 I\n0.081875 0.510414 0.672407 I\n",
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],
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"density_atomic": 0.0459590935578147,
"volume": 1479.5766133737761,
"volume_molar": 13.103262692560262,
"formula_full": "Hg4 H36 C12 S4 I12",
"formula_reduced": "HgH9C3SI3",
"formula_anonymous": "ABC3D3E9",
"energy": -289.48637399,
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"spacegroup": 14
},
{
"id": "mp-1195433",
"created_at": "2022-09-04T14:39:09.266206Z",
"structure_string": "K16 Ge4 P16 Se48\n1.0\n7.407281 0.000000 0.000000\n0.000000 14.310390 0.000000\n0.000000 0.000000 24.536167\nK Ge P Se\n16 4 16 48\ndirect\n0.697160 0.525939 0.936104 K\n0.302840 0.474061 0.436104 K\n0.697160 0.974061 0.436104 K\n0.302840 0.025939 0.936104 K\n0.818419 0.875664 0.840645 K\n0.181581 0.124336 0.340645 K\n0.818419 0.624336 0.340645 K\n0.181581 0.375664 0.840645 K\n0.827620 0.175350 0.718433 K\n0.172380 0.824650 0.218433 K\n0.827620 0.324650 0.218433 K\n0.172380 0.675350 0.718433 K\n0.800325 0.336042 0.560272 K\n0.199675 0.663958 0.060272 K\n0.800325 0.163958 0.060272 K\n0.199675 0.836042 0.560272 K\n0.656465 0.580081 0.631778 Ge\n0.343535 0.419919 0.131778 Ge\n0.656465 0.919919 0.131778 Ge\n0.343535 0.080081 0.631778 Ge\n0.687060 0.593910 0.780464 P\n0.312940 0.406090 0.280464 P\n0.687060 0.906090 0.280464 P\n0.312940 0.093910 0.780464 P\n0.250953 0.948017 0.744522 P\n0.749047 0.051983 0.244522 P\n0.250953 0.551983 0.244522 P\n0.749047 0.448017 0.744522 P\n0.865538 0.606966 0.500158 P\n0.134462 0.393034 0.000158 P\n0.865538 0.893034 0.000158 P\n0.134462 0.106966 0.500158 P\n0.639434 0.713744 0.514576 P\n0.360566 0.286256 0.014576 P\n0.639434 0.786256 0.014576 P\n0.360566 0.213744 0.514576 P\n0.426888 0.589142 0.819215 Se\n0.573112 0.410858 0.319215 Se\n0.426888 0.910858 0.319215 Se\n0.573112 0.089142 0.819215 Se\n0.916849 0.633242 0.829661 Se\n0.083151 0.366758 0.329661 Se\n0.916849 0.866758 0.329661 Se\n0.083151 0.133242 0.829661 Se\n0.687011 0.693288 0.703818 Se\n0.312989 0.306712 0.203818 Se\n0.687011 0.806712 0.203818 Se\n0.312989 0.193288 0.703818 Se\n0.321574 0.846129 0.804954 Se\n0.678426 0.153871 0.304954 Se\n0.321574 0.653871 0.304954 Se\n0.678426 0.346129 0.804954 Se\n0.981756 0.940212 0.709855 Se\n0.018244 0.059788 0.209855 Se\n0.981756 0.559788 0.209855 Se\n0.018244 0.440212 0.709855 Se\n0.459320 0.940193 0.673661 Se\n0.540680 0.059807 0.173661 Se\n0.459320 0.559807 0.173661 Se\n0.540680 0.440193 0.673661 Se\n0.948634 0.563808 0.588595 Se\n0.051366 0.436192 0.088595 Se\n0.948634 0.936192 0.088595 Se\n0.051366 0.063808 0.588595 Se\n0.768577 0.014225 0.956180 Se\n0.231423 0.985775 0.456180 Se\n0.768577 0.485775 0.456180 Se\n0.231423 0.514225 0.956180 Se\n0.909387 0.318762 0.963791 Se\n0.090613 0.681238 0.463791 Se\n0.909387 0.181238 0.463791 Se\n0.090613 0.818762 0.963791 Se\n0.436186 0.618220 0.563372 Se\n0.563814 0.381780 0.063372 Se\n0.436186 0.881780 0.063372 Se\n0.563814 0.118220 0.563372 Se\n0.527245 0.750789 0.936835 Se\n0.472755 0.249211 0.436835 Se\n0.527245 0.749211 0.436835 Se\n0.472755 0.250789 0.936835 Se\n0.728917 0.825455 0.567751 Se\n0.271083 0.174545 0.067751 Se\n0.728917 0.674545 0.067751 Se\n0.271083 0.325455 0.567751 Se\n",
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"formula_full": "K16 Ge4 P16 Se48",
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{
"id": "mp-571171",
"created_at": "2022-09-04T14:45:17.781530Z",
"structure_string": "Ga16 Pb8 Se32\n1.0\n0.000000 10.804228 10.990507\n6.450439 0.000000 10.990507\n6.450439 10.804228 0.000000\nGa Pb Se\n16 8 32\ndirect\n0.490246 0.758731 0.737286 Ga\n0.263610 0.987558 0.594966 Ga\n0.236263 0.512714 0.491269 Ga\n0.262442 0.986390 0.096134 Ga\n0.491269 0.759754 0.236263 Ga\n0.153866 0.594966 0.987558 Ga\n0.655034 0.096134 0.986390 Ga\n0.759754 0.491269 0.512714 Ga\n0.096134 0.655034 0.262442 Ga\n0.594966 0.153866 0.263610 Ga\n0.986390 0.262442 0.655034 Ga\n0.737286 0.013737 0.490246 Ga\n0.512714 0.236263 0.759754 Ga\n0.758731 0.490246 0.013737 Ga\n0.987558 0.263610 0.153866 Ga\n0.013737 0.737286 0.758731 Ga\n0.247377 0.247377 0.752623 Pb\n0.250000 0.250000 0.250000 Pb\n0.000000 0.000000 0.000000 Pb\n0.752623 0.752623 0.247377 Pb\n0.002623 0.002623 0.497377 Pb\n0.497377 0.497377 0.002623 Pb\n0.500000 0.500000 0.500000 Pb\n0.750000 0.750000 0.750000 Pb\n0.780423 0.967944 0.282338 Se\n0.211238 0.707817 0.540742 Se\n0.307124 0.437865 0.780481 Se\n0.207549 0.211909 0.539376 Se\n0.041166 0.539376 0.211909 Se\n0.540203 0.540742 0.707817 Se\n0.542183 0.038762 0.709797 Se\n0.042451 0.038091 0.710624 Se\n0.437865 0.307124 0.474530 Se\n0.709797 0.709258 0.542183 Se\n0.709258 0.709797 0.038762 Se\n0.780481 0.474530 0.307124 Se\n0.540742 0.540203 0.211238 Se\n0.812135 0.942876 0.775470 Se\n0.967944 0.780423 0.969296 Se\n0.469577 0.282056 0.967662 Se\n0.469519 0.775470 0.942876 Se\n0.282056 0.469577 0.280704 Se\n0.710624 0.208834 0.042451 Se\n0.967662 0.280704 0.469577 Se\n0.038762 0.542183 0.709258 Se\n0.211909 0.207549 0.041166 Se\n0.474530 0.780481 0.437865 Se\n0.775470 0.469519 0.812135 Se\n0.707817 0.211238 0.540203 Se\n0.208834 0.710624 0.038091 Se\n0.942876 0.812135 0.469519 Se\n0.539376 0.041166 0.207549 Se\n0.282338 0.969296 0.780423 Se\n0.038091 0.042451 0.208834 Se\n0.280704 0.967662 0.282056 Se\n0.969296 0.282338 0.967944 Se\n",
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"formula_full": "Ga16 Pb8 Se32",
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{
"id": "mp-11431",
"created_at": "2022-09-04T14:41:34.134262Z",
"structure_string": "Ca2 Ga6 Ni4\n1.0\n3.946461 -4.890166 0.000000\n3.946461 4.890166 0.000000\n0.000000 0.000000 5.165275\nCa Ga Ni\n2 6 4\ndirect\n0.656051 0.656051 0.750000 Ca\n0.343949 0.343949 0.250000 Ca\n0.533989 0.909081 0.250000 Ga\n0.909081 0.533989 0.250000 Ga\n0.466011 0.090919 0.750000 Ga\n0.950190 0.950190 0.250000 Ga\n0.049810 0.049810 0.750000 Ga\n0.090919 0.466011 0.750000 Ga\n0.210876 0.789124 0.500000 Ni\n0.210876 0.789124 0.000000 Ni\n0.789124 0.210876 0.000000 Ni\n0.789124 0.210876 0.500000 Ni\n",
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"formula_full": "Ca2 Ga6 Ni4",
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{
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"structure_string": "Be1 Ge1 B1\n1.0\n0.000000 2.566423 2.566423\n2.566423 0.000000 2.566423\n2.566423 2.566423 0.000000\nBe Ge B\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 B\n",
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