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{
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{
"id": "oqmd-649071",
"created_at": "2022-09-04T15:51:40.564027Z",
"updated_at": "2022-09-04T15:51:40.564055Z",
"structure_string": "Cs32 Si32\n1.0\n13.669684 0.000000 0.000000\n0.000000 13.669684 0.000000\n0.000000 0.000000 13.669684\nCs Si\n32 32\ndirect\n0.140256 0.338081 0.067255 Cs\n0.859744 0.661919 0.067255 Cs\n0.338081 0.067255 0.140256 Cs\n0.661919 0.932745 0.140256 Cs\n0.640256 0.432745 0.161919 Cs\n0.359744 0.567255 0.161919 Cs\n0.834412 0.165588 0.165588 Cs\n0.165588 0.834412 0.165588 Cs\n0.334412 0.334412 0.334412 Cs\n0.665588 0.665588 0.334412 Cs\n0.067255 0.140256 0.338081 Cs\n0.932745 0.859744 0.338081 Cs\n0.567255 0.161919 0.359744 Cs\n0.432745 0.838081 0.359744 Cs\n0.838081 0.359744 0.432745 Cs\n0.161919 0.640256 0.432745 Cs\n0.161919 0.359744 0.567255 Cs\n0.838081 0.640256 0.567255 Cs\n0.432745 0.161919 0.640256 Cs\n0.567255 0.838081 0.640256 Cs\n0.932745 0.140256 0.661919 Cs\n0.067255 0.859744 0.661919 Cs\n0.665588 0.334412 0.665588 Cs\n0.334412 0.665588 0.665588 Cs\n0.165588 0.165588 0.834412 Cs\n0.834412 0.834412 0.834412 Cs\n0.359744 0.432745 0.838081 Cs\n0.640256 0.567255 0.838081 Cs\n0.661919 0.067255 0.859744 Cs\n0.338081 0.932745 0.859744 Cs\n0.859744 0.338081 0.932745 Cs\n0.140256 0.661919 0.932745 Cs\n0.432025 0.311868 0.059000 Si\n0.567975 0.688132 0.059000 Si\n0.063023 0.063023 0.063023 Si\n0.936977 0.936977 0.063023 Si\n0.559000 0.188132 0.067975 Si\n0.441000 0.811868 0.067975 Si\n0.932025 0.441000 0.188132 Si\n0.067975 0.559000 0.188132 Si\n0.059000 0.432025 0.311868 Si\n0.941000 0.567975 0.311868 Si\n0.311868 0.059000 0.432025 Si\n0.688132 0.941000 0.432025 Si\n0.563023 0.436977 0.436977 Si\n0.436977 0.563023 0.436977 Si\n0.811868 0.067975 0.441000 Si\n0.188132 0.932025 0.441000 Si\n0.188132 0.067975 0.559000 Si\n0.811868 0.932025 0.559000 Si\n0.436977 0.436977 0.563023 Si\n0.563023 0.563023 0.563023 Si\n0.688132 0.059000 0.567975 Si\n0.311868 0.941000 0.567975 Si\n0.941000 0.432025 0.688132 Si\n0.059000 0.567975 0.688132 Si\n0.067975 0.441000 0.811868 Si\n0.932025 0.559000 0.811868 Si\n0.441000 0.188132 0.932025 Si\n0.559000 0.811868 0.932025 Si\n0.936977 0.063023 0.936977 Si\n0.063023 0.936977 0.936977 Si\n0.567975 0.311868 0.941000 Si\n0.432025 0.688132 0.941000 Si\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Cs",
"Si"
],
"chemical_system": "Cs-Si",
"density": 3.349076890959166,
"density_atomic": 0.025055585077746363,
"volume": 2554.320715377863,
"volume_molar": 24.03512327217092,
"formula_full": "Cs32 Si32",
"formula_reduced": "CsSi",
"formula_anonymous": "AB",
"formation_energy": -0.0805453226562504,
"spacegroup": 218
},
{
"id": "oqmd-689506",
"created_at": "2022-09-04T15:38:59.791127Z",
"updated_at": "2022-09-04T15:38:59.791158Z",
"structure_string": "Ba12 Dy8 P16 S64\n1.0\n10.365163 0.000000 0.000000\n0.000000 12.709333 0.000000\n0.000000 0.000000 19.319214\nBa Dy P S\n12 8 16 64\ndirect\n0.617594 0.250000 0.000000 Ba\n0.382407 0.750000 0.000000 Ba\n0.289393 0.391158 0.226902 Ba\n0.710606 0.891159 0.226902 Ba\n0.789393 0.391158 0.273098 Ba\n0.210606 0.891159 0.273098 Ba\n0.117593 0.250000 0.500000 Ba\n0.882407 0.750000 0.500000 Ba\n0.789393 0.108841 0.726902 Ba\n0.210606 0.608841 0.726902 Ba\n0.289393 0.108841 0.773098 Ba\n0.710606 0.608841 0.773098 Ba\n0.128182 0.112618 0.073417 Dy\n0.871818 0.612618 0.073417 Dy\n0.628182 0.112618 0.426583 Dy\n0.371819 0.612618 0.426583 Dy\n0.628182 0.387382 0.573417 Dy\n0.371819 0.887382 0.573417 Dy\n0.128182 0.387382 0.926583 Dy\n0.871818 0.887382 0.926583 Dy\n0.995813 0.360120 0.102387 P\n0.004188 0.860120 0.102387 P\n0.437484 0.047992 0.131130 P\n0.562516 0.547992 0.131130 P\n0.937484 0.047992 0.368870 P\n0.062516 0.547992 0.368870 P\n0.495812 0.360120 0.397613 P\n0.504188 0.860120 0.397613 P\n0.495812 0.139880 0.602387 P\n0.504188 0.639879 0.602387 P\n0.937484 0.452008 0.631130 P\n0.062516 0.952008 0.631130 P\n0.437484 0.452008 0.868870 P\n0.562516 0.952008 0.868870 P\n0.995813 0.139880 0.897613 P\n0.004188 0.639879 0.897613 P\n0.887821 0.401062 0.016373 S\n0.112180 0.901062 0.016373 S\n0.380226 0.084827 0.031981 S\n0.619775 0.584828 0.031981 S\n0.180636 0.330788 0.068131 S\n0.819364 0.830787 0.068131 S\n0.569791 0.386832 0.147127 S\n0.430209 0.886832 0.147127 S\n0.615850 0.105882 0.149830 S\n0.384149 0.605882 0.149830 S\n0.935138 0.229578 0.151539 S\n0.064861 0.729577 0.151539 S\n0.005001 0.485944 0.167593 S\n0.994999 0.985943 0.167593 S\n0.291185 0.114098 0.191518 S\n0.708816 0.614098 0.191518 S\n0.791185 0.114098 0.308482 S\n0.208815 0.614098 0.308482 S\n0.505001 0.485944 0.332406 S\n0.494999 0.985943 0.332406 S\n0.435138 0.229578 0.348460 S\n0.564861 0.729577 0.348460 S\n0.115851 0.105882 0.350170 S\n0.884149 0.605882 0.350170 S\n0.069791 0.386832 0.352873 S\n0.930209 0.886832 0.352873 S\n0.680636 0.330788 0.431869 S\n0.319364 0.830787 0.431869 S\n0.880225 0.084827 0.468020 S\n0.119774 0.584828 0.468020 S\n0.387821 0.401062 0.483627 S\n0.612179 0.901062 0.483627 S\n0.387821 0.098938 0.516373 S\n0.612179 0.598938 0.516373 S\n0.880225 0.415172 0.531981 S\n0.119774 0.915172 0.531981 S\n0.680636 0.169212 0.568131 S\n0.319364 0.669212 0.568131 S\n0.069791 0.113167 0.647127 S\n0.930209 0.613168 0.647127 S\n0.115851 0.394118 0.649830 S\n0.884149 0.894118 0.649830 S\n0.435138 0.270423 0.651539 S\n0.564861 0.770422 0.651539 S\n0.505001 0.014057 0.667593 S\n0.494999 0.514057 0.667593 S\n0.791185 0.385901 0.691518 S\n0.208815 0.885902 0.691518 S\n0.291185 0.385901 0.808482 S\n0.708816 0.885902 0.808482 S\n0.005001 0.014057 0.832407 S\n0.994999 0.514057 0.832407 S\n0.935138 0.270423 0.848461 S\n0.064861 0.770422 0.848461 S\n0.615850 0.394118 0.850170 S\n0.384149 0.894118 0.850170 S\n0.569791 0.113167 0.852873 S\n0.430209 0.613168 0.852873 S\n0.180636 0.169212 0.931869 S\n0.819364 0.669212 0.931869 S\n0.380226 0.415172 0.968020 S\n0.619775 0.915172 0.968020 S\n0.887821 0.098938 0.983626 S\n0.112180 0.598938 0.983626 S\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"P",
"S"
],
"chemical_system": "Ba-Dy-P-S",
"density": 3.585757677176404,
"density_atomic": 0.039292680040573603,
"volume": 2545.003290606292,
"volume_molar": 15.326368050694278,
"formula_full": "Ba12 Dy8 P16 S64",
"formula_reduced": "Ba3Dy2(PS4)4",
"formula_anonymous": "A2B3C4D16",
"formation_energy": -1.39921196253547,
"spacegroup": 60
},
{
"id": "oqmd-70894",
"created_at": "2022-09-04T15:33:40.468597Z",
"updated_at": "2022-09-04T15:33:40.468624Z",
"structure_string": "Cd32 Sb16 I24\n1.0\n13.651264 0.000000 0.000000\n0.000000 13.651264 0.000000\n0.000000 0.000000 13.651264\nCd I Sb\n32 24 16\ndirect\n0.254883 0.025420 0.018461 Cd\n0.245117 0.525420 0.018461 Cd\n0.018461 0.254883 0.025420 Cd\n0.481539 0.754882 0.025420 Cd\n0.780332 0.280332 0.219668 Cd\n0.719668 0.780332 0.219668 Cd\n0.525420 0.018461 0.245117 Cd\n0.974579 0.518461 0.245117 Cd\n0.025420 0.018461 0.254883 Cd\n0.474579 0.518461 0.254883 Cd\n0.280332 0.280332 0.280332 Cd\n0.219668 0.780332 0.280332 Cd\n0.518461 0.254883 0.474579 Cd\n0.981539 0.754882 0.474579 Cd\n0.754882 0.025420 0.481539 Cd\n0.745117 0.525420 0.481539 Cd\n0.254883 0.474579 0.518461 Cd\n0.245117 0.974579 0.518461 Cd\n0.018461 0.245117 0.525420 Cd\n0.481539 0.745117 0.525420 Cd\n0.780332 0.219668 0.719668 Cd\n0.719668 0.719668 0.719668 Cd\n0.525420 0.481539 0.745117 Cd\n0.974579 0.981539 0.745117 Cd\n0.025420 0.481539 0.754882 Cd\n0.474579 0.981539 0.754882 Cd\n0.280332 0.219668 0.780332 Cd\n0.219668 0.719668 0.780332 Cd\n0.518461 0.245117 0.974579 Cd\n0.981539 0.745117 0.974579 Cd\n0.754882 0.474579 0.981539 Cd\n0.745117 0.974579 0.981539 Cd\n0.240213 0.312402 0.067354 I\n0.259787 0.812402 0.067354 I\n0.567354 0.240213 0.187598 I\n0.932646 0.740213 0.187598 I\n0.312402 0.067354 0.240213 I\n0.187598 0.567354 0.240213 I\n0.812402 0.067354 0.259787 I\n0.687598 0.567354 0.259787 I\n0.067354 0.240213 0.312402 I\n0.432646 0.740213 0.312402 I\n0.740213 0.312402 0.432646 I\n0.759787 0.812402 0.432646 I\n0.240213 0.187598 0.567354 I\n0.259787 0.687598 0.567354 I\n0.567354 0.259787 0.687598 I\n0.932646 0.759787 0.687598 I\n0.312402 0.432646 0.740213 I\n0.187598 0.932646 0.740213 I\n0.812402 0.432646 0.759787 I\n0.687598 0.932646 0.759787 I\n0.067354 0.259787 0.812402 I\n0.432646 0.759787 0.812402 I\n0.740213 0.187598 0.932646 I\n0.759787 0.687598 0.932646 I\n0.059033 0.059033 0.059033 Sb\n0.440967 0.559032 0.059033 Sb\n0.897681 0.397681 0.102319 Sb\n0.602319 0.897681 0.102319 Sb\n0.397681 0.397681 0.397681 Sb\n0.102319 0.897681 0.397681 Sb\n0.559032 0.059033 0.440967 Sb\n0.940968 0.559032 0.440967 Sb\n0.059033 0.440967 0.559032 Sb\n0.440967 0.940968 0.559032 Sb\n0.897681 0.102319 0.602319 Sb\n0.602319 0.602319 0.602319 Sb\n0.397681 0.102319 0.897681 Sb\n0.102319 0.602319 0.897681 Sb\n0.559032 0.440967 0.940968 Sb\n0.940968 0.940968 0.940968 Sb\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"I",
"Sb"
],
"chemical_system": "Cd-I-Sb",
"density": 5.607576339740821,
"density_atomic": 0.0283017897236812,
"volume": 2544.0087253476704,
"volume_molar": 21.278303664877573,
"formula_full": "Cd32 Sb16 I24",
"formula_reduced": "Cd4Sb2I3",
"formula_anonymous": "A2B3C4",
"formation_energy": -0.402512740531661,
"spacegroup": 205
},
{
"id": "oqmd-648653",
"created_at": "2022-09-04T15:33:38.453515Z",
"updated_at": "2022-09-04T15:33:38.453541Z",
"structure_string": "Rb30 Hg32\n1.0\n-8.358664 -8.358664 9.090044\n-8.358664 8.358664 -9.090044\n8.358664 -8.358664 -9.090044\nHg Rb\n32 30\ndirect\n0.996868 0.397799 0.084304 Hg\n0.491610 0.400659 0.085331 Hg\n0.184672 0.585330 0.093721 Hg\n0.496868 0.912564 0.099070 Hg\n0.684672 0.090951 0.099341 Hg\n0.686505 0.599069 0.102201 Hg\n0.059875 0.935631 0.198620 Hg\n0.240934 0.127615 0.201276 Hg\n0.237011 0.301379 0.361254 Hg\n0.073660 0.113319 0.372384 Hg\n0.440125 0.138745 0.375756 Hg\n0.259065 0.960341 0.386681 Hg\n0.008390 0.593721 0.409049 Hg\n0.813495 0.415696 0.412564 Hg\n0.737011 0.875756 0.435631 Hg\n0.573660 0.701276 0.460341 Hg\n0.426340 0.298724 0.539659 Hg\n0.262989 0.124243 0.564368 Hg\n0.186505 0.584304 0.587436 Hg\n0.991610 0.406280 0.590951 Hg\n0.740935 0.039659 0.613319 Hg\n0.559875 0.861255 0.624244 Hg\n0.926339 0.886681 0.627615 Hg\n0.762989 0.698621 0.638745 Hg\n0.759065 0.872385 0.798724 Hg\n0.940124 0.064368 0.801379 Hg\n0.313494 0.400931 0.897799 Hg\n0.315328 0.909048 0.900658 Hg\n0.503132 0.087436 0.900931 Hg\n0.815328 0.414669 0.906279 Hg\n0.508390 0.599341 0.914670 Hg\n0.003131 0.602201 0.915695 Hg\n0.207409 0.314220 0.071045 Rb\n0.953443 0.088763 0.089698 Rb\n0.250000 0.868552 0.118552 Rb\n0.750000 0.375000 0.125000 Rb\n0.485249 0.170948 0.148085 Rb\n0.477137 0.648085 0.162836 Rb\n0.014751 0.662837 0.185699 Rb\n0.756825 0.893189 0.185780 Rb\n0.977137 0.314301 0.329052 Rb\n0.256826 0.571046 0.363636 Rb\n0.499065 0.410303 0.363745 Rb\n0.453443 0.863745 0.364680 Rb\n0.750000 0.618552 0.368552 Rb\n0.707410 0.136364 0.393190 Rb\n0.000935 0.864680 0.411237 Rb\n0.999065 0.135320 0.588763 Rb\n0.292591 0.863637 0.606811 Rb\n0.250000 0.381448 0.631448 Rb\n0.546557 0.136255 0.635321 Rb\n0.500935 0.589698 0.636255 Rb\n0.743174 0.428954 0.636364 Rb\n0.022863 0.685699 0.670948 Rb\n0.243174 0.106810 0.814220 Rb\n0.985250 0.337164 0.814301 Rb\n0.522863 0.351915 0.837164 Rb\n0.514751 0.829052 0.851914 Rb\n0.250000 0.625000 0.875000 Rb\n0.750000 0.131448 0.881448 Rb\n0.046557 0.911237 0.910302 Rb\n0.792591 0.685780 0.928954 Rb\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Hg",
"Rb"
],
"chemical_system": "Hg-Rb",
"density": 5.87173743111976,
"density_atomic": 0.024405739811684674,
"volume": 2540.3860107660585,
"volume_molar": 24.675100228335612,
"formula_full": "Rb30 Hg32",
"formula_reduced": "Rb15Hg16",
"formula_anonymous": "A15B16",
"formation_energy": -0.196773952240655,
"spacegroup": 88
},
{
"id": "oqmd-70893",
"created_at": "2022-09-04T15:33:41.001382Z",
"updated_at": "2022-09-04T15:33:41.001408Z",
"structure_string": "Hg32 Sb16 I24\n1.0\n13.644469 0.000000 0.000000\n0.000000 13.644469 0.000000\n0.000000 0.000000 13.644469\nHg I Sb\n32 24 16\ndirect\n0.249853 0.021763 0.006883 Hg\n0.250148 0.521762 0.006883 Hg\n0.006883 0.249853 0.021763 Hg\n0.493117 0.749853 0.021763 Hg\n0.782892 0.282892 0.217108 Hg\n0.717108 0.782892 0.217108 Hg\n0.021763 0.006883 0.249853 Hg\n0.478237 0.506883 0.249853 Hg\n0.521762 0.006883 0.250148 Hg\n0.978237 0.506883 0.250148 Hg\n0.282892 0.282892 0.282892 Hg\n0.217108 0.782892 0.282892 Hg\n0.506883 0.249853 0.478237 Hg\n0.993117 0.749853 0.478237 Hg\n0.749853 0.021763 0.493117 Hg\n0.750147 0.521762 0.493117 Hg\n0.249853 0.478237 0.506883 Hg\n0.250148 0.978237 0.506883 Hg\n0.006883 0.250148 0.521762 Hg\n0.493117 0.750147 0.521762 Hg\n0.782892 0.217108 0.717108 Hg\n0.717108 0.717108 0.717108 Hg\n0.021763 0.493117 0.749853 Hg\n0.478237 0.993117 0.749853 Hg\n0.521762 0.493117 0.750147 Hg\n0.978237 0.993117 0.750147 Hg\n0.282892 0.217108 0.782892 Hg\n0.217108 0.717108 0.782892 Hg\n0.506883 0.250148 0.978237 Hg\n0.993117 0.750147 0.978237 Hg\n0.749853 0.478237 0.993117 Hg\n0.750147 0.978237 0.993117 Hg\n0.244914 0.308014 0.065556 I\n0.255086 0.808014 0.065556 I\n0.565556 0.244914 0.191986 I\n0.934445 0.744914 0.191986 I\n0.308014 0.065556 0.244914 I\n0.191986 0.565556 0.244914 I\n0.808014 0.065556 0.255086 I\n0.691986 0.565556 0.255086 I\n0.065556 0.244914 0.308014 I\n0.434444 0.744914 0.308014 I\n0.744914 0.308014 0.434444 I\n0.755086 0.808014 0.434444 I\n0.244914 0.191986 0.565556 I\n0.255086 0.691986 0.565556 I\n0.565556 0.255086 0.691986 I\n0.934445 0.755086 0.691986 I\n0.308014 0.434444 0.744914 I\n0.191986 0.934445 0.744914 I\n0.808014 0.434444 0.755086 I\n0.691986 0.934445 0.755086 I\n0.065556 0.255086 0.808014 I\n0.434444 0.755086 0.808014 I\n0.744914 0.191986 0.934445 I\n0.755086 0.691986 0.934445 I\n0.059210 0.059210 0.059210 Sb\n0.440790 0.559210 0.059210 Sb\n0.898794 0.398794 0.101207 Sb\n0.601206 0.898794 0.101207 Sb\n0.398794 0.398794 0.398794 Sb\n0.101207 0.898794 0.398794 Sb\n0.559210 0.059210 0.440790 Sb\n0.940790 0.559210 0.440790 Sb\n0.059210 0.440790 0.559210 Sb\n0.440790 0.940790 0.559210 Sb\n0.898794 0.101207 0.601206 Sb\n0.601206 0.601206 0.601206 Sb\n0.398794 0.101207 0.898794 Sb\n0.101207 0.601206 0.898794 Sb\n0.559210 0.440790 0.940790 Sb\n0.940790 0.940790 0.940790 Sb\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Hg",
"I",
"Sb"
],
"chemical_system": "Hg-I-Sb",
"density": 7.460524846934189,
"density_atomic": 0.028344093996983535,
"volume": 2540.2117283290995,
"volume_molar": 21.246545261389883,
"formula_full": "Hg32 Sb16 I24",
"formula_reduced": "Hg4Sb2I3",
"formula_anonymous": "A2B3C4",
"formation_energy": -0.209403301072225,
"spacegroup": 205
},
{
"id": "oqmd-59030",
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},
{
"id": "oqmd-1322048",
"created_at": "2022-09-04T15:45:33.765488Z",
"updated_at": "2022-09-04T15:45:33.765527Z",
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}