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{
"id": "mp-1017091",
"created_at": "2022-09-04T14:39:09.263303Z",
"structure_string": "Rb2 Mg12 Cd2\n1.0\n5.411857 0.000000 0.000000\n0.000000 6.909162 0.000000\n0.000000 0.000000 11.796745\nRb Mg Cd\n2 12 2\ndirect\n0.000000 0.000000 0.168156 Rb\n0.000000 0.500000 0.668156 Rb\n0.000000 0.245426 0.418604 Mg\n0.000000 0.754574 0.418604 Mg\n0.000000 0.000000 0.662163 Mg\n0.500000 0.227266 0.574989 Mg\n0.500000 0.772734 0.574989 Mg\n0.500000 0.000000 0.833406 Mg\n0.000000 0.745426 0.918604 Mg\n0.000000 0.254574 0.918604 Mg\n0.000000 0.500000 0.162163 Mg\n0.500000 0.727266 0.074989 Mg\n0.500000 0.272734 0.074989 Mg\n0.500000 0.500000 0.333406 Mg\n0.500000 0.000000 0.349089 Cd\n0.500000 0.500000 0.849089 Cd\n",
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"density": 2.587830723618571,
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"spacegroup": 38
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{
"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",
"nsites": 84,
"nelements": 4,
"elements": [
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"P",
"Se"
],
"chemical_system": "Ge-K-P-Se",
"density": 3.32112448034243,
"density_atomic": 0.03229700696934833,
"volume": 2600.8601998234917,
"volume_molar": 18.646126452879518,
"formula_full": "K16 Ge4 P16 Se48",
"formula_reduced": "K4Ge(PSe3)4",
"formula_anonymous": "AB4C4D12",
"energy": -357.59170444,
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"updated_at": "2021-11-28T01:34:30.235000Z",
"spacegroup": 29
},
{
"id": "mp-698392",
"created_at": "2022-09-04T14:39:09.268581Z",
"structure_string": "Cd2 H18 C6 N2 Cl6\n1.0\n4.648560 -8.051542 0.000000\n4.648560 8.051542 0.000000\n0.000000 0.000000 6.826669\nCd H C N Cl\n2 18 6 2 6\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.270688 0.854381 0.250000 H\n0.583693 0.729312 0.250000 H\n0.145619 0.416307 0.250000 H\n0.729312 0.145619 0.750000 H\n0.416307 0.270688 0.750000 H\n0.854381 0.583693 0.750000 H\n0.459484 0.899585 0.378273 H\n0.440101 0.540516 0.378273 H\n0.100415 0.559899 0.378273 H\n0.540516 0.100415 0.878273 H\n0.559899 0.459484 0.878273 H\n0.899585 0.440101 0.878273 H\n0.540516 0.100415 0.621727 H\n0.559899 0.459484 0.621727 H\n0.899585 0.440101 0.621727 H\n0.459484 0.899585 0.121727 H\n0.440101 0.540516 0.121727 H\n0.100415 0.559899 0.121727 H\n0.379927 0.839044 0.250000 C\n0.459117 0.620073 0.250000 C\n0.160956 0.540883 0.250000 C\n0.620073 0.160956 0.750000 C\n0.540883 0.379927 0.750000 C\n0.839044 0.459117 0.750000 C\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n0.848141 0.104728 0.250000 Cl\n0.256587 0.151859 0.250000 Cl\n0.895272 0.743413 0.250000 Cl\n0.151859 0.895272 0.750000 Cl\n0.743413 0.848141 0.750000 Cl\n0.104728 0.256587 0.750000 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 1.8059280533755435,
"density_atomic": 0.06653383728715291,
"volume": 511.01817340340136,
"volume_molar": 9.05124520927462,
"formula_full": "Cd2 H18 C6 N2 Cl6",
"formula_reduced": "CdH9C3NCl3",
"formula_anonymous": "ABC3D3E9",
"energy": -161.20436956,
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"updated_at": "2021-11-28T01:34:34.778000Z",
"spacegroup": 176
},
{
"id": "mp-1235453",
"created_at": "2022-09-04T14:39:09.270503Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.671167 0.058194 -4.778730\n-0.092292 4.816712 -0.111894\n7.032323 -0.261951 4.679396\nLi Cu O F\n1 6 1 11\ndirect\n0.414941 0.519826 0.426768 Li\n0.999181 0.004756 0.997167 Cu\n0.501861 0.522364 0.020526 Cu\n0.358279 0.994798 0.303661 Cu\n0.844446 0.509826 0.318627 Cu\n0.142117 0.502006 0.687442 Cu\n0.652280 0.994339 0.678809 Cu\n0.547630 0.681808 0.242324 O\n0.283845 0.214326 0.078021 F\n0.064169 0.789673 0.250154 F\n0.798318 0.286712 0.084558 F\n0.141236 0.298225 0.400585 F\n0.629219 0.209023 0.409990 F\n0.363983 0.776950 0.592669 F\n0.857872 0.691538 0.581050 F\n0.449551 0.306744 0.768359 F\n0.204821 0.715487 0.918174 F\n0.946380 0.199432 0.749873 F\n0.712371 0.796055 0.920931 F\n",
"nsites": 19,
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"elements": [
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"F"
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"chemical_system": "Cu-F-Li-O",
"density": 4.589561204991514,
"density_atomic": 0.08563954438514002,
"volume": 221.86012474042118,
"volume_molar": 7.031962632726184,
"formula_full": "Li1 Cu6 O1 F11",
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"spacegroup": 1
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{
"id": "mp-1411223",
"created_at": "2022-09-04T14:39:09.271443Z",
"structure_string": "Pt2 N4 Cl4\n1.0\n6.014034 0.000000 0.000000\n-0.800479 6.146351 0.000000\n-1.611604 -3.252398 6.361265\nPt N Cl\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.730434 0.772244 0.484824 N\n0.269566 0.227756 0.515176 N\n0.995965 0.987518 0.756068 N\n0.004035 0.012482 0.243932 N\n0.319669 0.263484 0.968934 Cl\n0.680331 0.736516 0.031066 Cl\n0.302665 0.437558 0.302413 Cl\n0.697335 0.562442 0.697587 Cl\n",
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"volume": 235.140114260301,
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"formula_full": "Pt2 N4 Cl4",
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"formula_anonymous": "AB2C2",
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{
"id": "mp-1110733",
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"structure_string": "Rb3 Ce1 Cl6\n1.0\n0.000000 5.867071 5.867071\n5.867071 0.000000 5.867071\n5.867071 5.867071 0.000000\nRb Ce Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.766037 0.233963 0.233963 Cl\n0.233963 0.233963 0.766037 Cl\n0.233963 0.766037 0.766037 Cl\n0.233963 0.766037 0.233963 Cl\n0.766037 0.233963 0.766037 Cl\n0.766037 0.766037 0.233963 Cl\n",
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"formula_full": "Rb3 Ce1 Cl6",
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{
"id": "mp-767566",
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"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n6.936226 0.000000 0.000000\n0.000000 5.332835 0.000000\n0.000000 0.171493 9.191700\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.495649 0.234149 0.776254 Na\n0.004351 0.234149 0.776254 Na\n0.504351 0.765851 0.223746 Na\n0.995649 0.765851 0.223746 Na\n0.750000 0.772996 0.641315 Tm\n0.250000 0.227004 0.358685 Tm\n0.250000 0.709132 0.581103 P\n0.750000 0.290868 0.418897 P\n0.750000 0.731190 0.932810 C\n0.250000 0.268810 0.067190 C\n0.250000 0.292242 0.931332 O\n0.750000 0.950987 0.864205 O\n0.750000 0.535084 0.844464 O\n0.066641 0.796868 0.660197 O\n0.433359 0.796868 0.660197 O\n0.750000 0.182040 0.579312 O\n0.250000 0.416420 0.571793 O\n0.750000 0.583580 0.428207 O\n0.250000 0.817960 0.420688 O\n0.566641 0.203132 0.339803 O\n0.933359 0.203132 0.339803 O\n0.250000 0.464916 0.155536 O\n0.250000 0.049013 0.135795 O\n0.750000 0.707758 0.068668 O\n",
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{
"id": "mp-1095270",
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"structure_string": "Na5 Np1 O6\n1.0\n5.055876 2.937383 0.000000\n-5.055876 2.937383 0.000000\n0.000000 2.031289 5.453787\nNa Np O\n5 1 6\ndirect\n0.333117 0.666883 0.000000 Na\n0.666883 0.333117 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.170320 0.829680 0.500000 Na\n0.829680 0.170320 0.500000 Na\n0.000000 0.000000 0.000000 Np\n0.926344 0.639582 0.222420 O\n0.639582 0.926344 0.222420 O\n0.073656 0.360418 0.777580 O\n0.360418 0.073656 0.777580 O\n0.790045 0.790045 0.790343 O\n0.209955 0.209955 0.209657 O\n",
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{
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{
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