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{
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{
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"structure_string": "Er8 Os2 Br8\n1.0\n8.783226 -0.008500 0.094271\n0.088543 8.782783 0.094271\n0.011731 0.011602 6.495364\nEr Os Br\n8 2 8\ndirect\n0.250928 0.901906 0.008659 Er\n0.749073 0.098093 0.991340 Er\n0.098093 0.749072 0.491340 Er\n0.901907 0.250928 0.508659 Er\n0.749964 0.902805 0.509410 Er\n0.250036 0.097194 0.490589 Er\n0.097194 0.250035 0.990589 Er\n0.902806 0.749964 0.009410 Er\n0.005095 0.994904 0.749999 Os\n0.994905 0.005095 0.250000 Os\n0.421928 0.812732 0.409716 Br\n0.578072 0.187267 0.590283 Br\n0.187267 0.578071 0.090283 Br\n0.812733 0.421928 0.909716 Br\n0.417848 0.196114 0.092665 Br\n0.582152 0.803886 0.907334 Br\n0.803887 0.582152 0.407335 Br\n0.196113 0.417847 0.592665 Br\n",
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{
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"structure_string": "Sr2 Ca2 I8\n1.0\n-0.000004 7.858602 0.000000\n3.929304 -3.929300 8.113796\n7.858602 0.000004 -0.000000\nSr Ca I\n2 2 8\ndirect\n0.625000 0.750000 0.125000 Sr\n0.374999 0.250000 0.875000 Sr\n0.875000 0.250000 0.375000 Ca\n0.125000 0.750000 0.624999 Ca\n0.571199 0.055874 0.212796 I\n0.231331 0.444126 0.071199 I\n0.712796 0.444126 0.484675 I\n0.015325 0.944126 0.268668 I\n0.984674 0.055874 0.731331 I\n0.287204 0.555874 0.515324 I\n0.768669 0.555874 0.928801 I\n0.428801 0.944126 0.787203 I\n",
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{
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"structure_string": "Si8 P16\n1.0\n3.479872 0.000000 0.000000\n0.000000 9.945997 0.000000\n0.000000 0.000000 14.479183\nSi P\n8 16\ndirect\n0.000000 0.589442 0.852555 Si\n0.000000 0.410559 0.147445 Si\n0.000000 0.089442 0.647445 Si\n0.000000 0.910559 0.352555 Si\n0.500000 0.806640 0.733784 Si\n0.500000 0.193360 0.266216 Si\n0.500000 0.306640 0.766216 Si\n0.500000 0.693360 0.233784 Si\n0.500000 0.047249 0.388408 P\n0.500000 0.952751 0.611592 P\n0.500000 0.610612 0.386886 P\n0.500000 0.389388 0.613114 P\n0.500000 0.110612 0.113114 P\n0.500000 0.889388 0.886886 P\n0.000000 0.728628 0.450663 P\n0.000000 0.834823 0.204387 P\n0.000000 0.228628 0.049337 P\n0.000000 0.771372 0.950663 P\n0.500000 0.452751 0.888408 P\n0.000000 0.165177 0.795613 P\n0.000000 0.334823 0.295613 P\n0.000000 0.665177 0.704387 P\n0.000000 0.271372 0.549337 P\n0.500000 0.547250 0.111592 P\n",
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{
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"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
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{
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"created_at": "2022-09-04T14:36:14.450983Z",
"updated_at": "2022-09-04T14:36:14.451020Z",
"structure_string": "Y6 Co16 Sn8\n1.0\n8.801532 0.000000 0.000000\n-4.400767 7.622351 0.000000\n-0.000000 0.000000 7.471612\nY Co Sn\n6 16 8\ndirect\n0.057264 0.528632 0.501297 Y\n0.471367 0.942735 0.501297 Y\n0.528632 0.057264 0.001297 Y\n0.942735 0.471368 0.001297 Y\n0.471367 0.528632 0.501297 Y\n0.528632 0.471368 0.001297 Y\n0.097158 0.194314 0.479675 Co\n0.805685 0.902842 0.479675 Co\n0.194314 0.097158 0.979675 Co\n0.097157 0.902842 0.479675 Co\n0.840138 0.159862 0.664225 Co\n0.902842 0.805686 0.979675 Co\n0.159862 0.319725 0.164226 Co\n0.000000 0.000000 0.223546 Co\n0.680275 0.840138 0.164226 Co\n0.666667 0.333333 0.288436 Co\n0.333333 0.666667 0.788436 Co\n0.000000 0.000000 0.723546 Co\n0.159861 0.840138 0.164226 Co\n0.319724 0.159862 0.664225 Co\n0.840138 0.680275 0.664225 Co\n0.902842 0.097158 0.979675 Co\n0.333333 0.666667 0.170918 Sn\n0.170299 0.829701 0.796935 Sn\n0.340598 0.170299 0.296935 Sn\n0.829700 0.659402 0.296935 Sn\n0.170299 0.340598 0.796935 Sn\n0.659402 0.829701 0.796935 Sn\n0.829700 0.170299 0.296935 Sn\n0.666667 0.333333 0.670918 Sn\n",
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"structure_string": "Ca4 Bi8 O16\n1.0\n6.137182 0.000000 0.000000\n0.000000 6.850917 0.000000\n0.000000 0.000000 11.924319\nCa Bi O\n4 8 16\ndirect\n0.858961 0.500000 0.500000 Ca\n0.141039 0.000000 0.000000 Ca\n0.503194 0.500000 0.000000 Ca\n0.496806 0.000000 0.500000 Ca\n0.000000 0.750000 0.750000 Bi\n0.000000 0.250000 0.250000 Bi\n0.000000 0.750000 0.250000 Bi\n0.000000 0.250000 0.750000 Bi\n0.497828 0.500000 0.287546 Bi\n0.502172 0.000000 0.787546 Bi\n0.502172 0.000000 0.212455 Bi\n0.497828 0.500000 0.712455 Bi\n0.676368 0.742990 0.374297 O\n0.323632 0.242990 0.874297 O\n0.323632 0.757011 0.125703 O\n0.323632 0.757011 0.874297 O\n0.323632 0.242990 0.125703 O\n0.676368 0.257011 0.625703 O\n0.772956 0.500000 0.844608 O\n0.874266 0.000000 0.867214 O\n0.227043 0.000000 0.655392 O\n0.227043 0.000000 0.344608 O\n0.125734 0.500000 0.632786 O\n0.125734 0.500000 0.367214 O\n0.676368 0.257011 0.374297 O\n0.874266 0.000000 0.132786 O\n0.772956 0.500000 0.155392 O\n0.676368 0.742990 0.625703 O\n",
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"structure_string": "Sm6 Ga2 Co2 S14\n1.0\n9.654666 0.000000 0.000000\n-4.827334 8.361186 0.000000\n0.000000 -0.000000 6.212976\nSm Ga Co S\n6 2 2 14\ndirect\n0.163733 0.374761 0.826259 Sm\n0.211029 0.836268 0.826259 Sm\n0.625240 0.788972 0.826259 Sm\n0.836268 0.625240 0.326258 Sm\n0.788972 0.163732 0.326258 Sm\n0.374761 0.211028 0.326258 Sm\n0.666667 0.333334 0.901426 Ga\n0.333334 0.666667 0.401426 Ga\n0.000000 0.000000 0.490228 Co\n0.000000 0.000000 -0.009773 Co\n0.123775 0.900852 0.235067 S\n0.900852 0.777078 0.735067 S\n0.222923 0.123774 0.735067 S\n0.876226 0.099149 0.735067 S\n0.333334 0.666667 0.038349 S\n0.666667 0.333334 0.538349 S\n0.083706 0.558708 0.548996 S\n0.916295 0.441293 0.048996 S\n0.558708 0.475002 0.048996 S\n0.475003 0.916295 0.548996 S\n0.777078 0.876226 0.235067 S\n0.441293 0.524998 0.548996 S\n0.524998 0.083705 0.048996 S\n0.099149 0.222923 0.235067 S\n",
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"created_at": "2022-09-04T14:38:10.467218Z",
"updated_at": "2022-09-04T14:38:10.467253Z",
"structure_string": "In5 Ag1 Te8\n1.0\n6.293218 0.000000 0.000000\n0.000000 6.293218 0.000000\n-0.000000 0.000000 12.666016\nIn Ag Te\n5 1 8\ndirect\n0.000000 0.500000 0.256989 In\n0.000000 0.500000 0.743011 In\n0.500000 0.000000 0.743011 In\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.256989 In\n0.000000 0.000000 0.500000 Ag\n0.725382 0.274618 0.390963 Te\n0.220670 0.779330 0.888190 Te\n0.779330 0.220670 0.888190 Te\n0.779330 0.779330 0.111810 Te\n0.274618 0.725382 0.390963 Te\n0.220670 0.220670 0.111810 Te\n0.725382 0.725382 0.609037 Te\n0.274618 0.274618 0.609037 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"In",
"Ag",
"Te"
],
"chemical_system": "Ag-In-Te",
"density": 5.636590615223913,
"density_atomic": 0.0279088827435072,
"volume": 501.6324060215918,
"volume_molar": 21.577863991710696,
"formula_full": "In5 Ag1 Te8",
"formula_reduced": "In5AgTe8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 0.3835049459523809,
"spacegroup": 111
},
{
"id": "jvasp-58996",
"created_at": "2022-09-04T14:38:32.715414Z",
"updated_at": "2022-09-04T14:38:32.715441Z",
"structure_string": "Si8 Te8 Pt8\n1.0\n6.243283 0.000000 0.000000\n0.000000 6.340318 0.000000\n0.000000 0.000000 12.674224\nSi Te Pt\n8 8 8\ndirect\n0.871719 0.331068 0.438708 Si\n0.371719 0.168932 0.561292 Si\n0.628281 0.668932 0.938708 Si\n0.371719 0.331068 0.061292 Si\n0.871719 0.168932 0.938708 Si\n0.628281 0.831069 0.438708 Si\n0.128281 0.668932 0.561292 Si\n0.128281 0.831069 0.061292 Si\n0.381881 0.918598 0.825134 Te\n0.118119 0.418598 0.825134 Te\n0.118119 0.081402 0.325134 Te\n0.618119 0.418598 0.674866 Te\n0.881881 0.581403 0.174866 Te\n0.381881 0.581403 0.325134 Te\n0.881881 0.918598 0.674866 Te\n0.618119 0.081402 0.174866 Te\n0.526589 0.314800 0.887314 Pt\n0.026589 0.185201 0.112685 Pt\n0.473411 0.814800 0.612685 Pt\n0.973411 0.685201 0.387315 Pt\n0.473411 0.685201 0.112685 Pt\n0.973411 0.814800 0.887314 Pt\n0.526589 0.185201 0.387315 Pt\n0.026589 0.314800 0.612685 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Si",
"Te",
"Pt"
],
"chemical_system": "Pt-Si-Te",
"density": 9.287855879004264,
"density_atomic": 0.04783720547078898,
"volume": 501.70154723304677,
"volume_molar": 12.588822237279985,
"formula_full": "Si8 Te8 Pt8",
"formula_reduced": "SiTePt",
"formula_anonymous": "ABC",
"energy_above_hull": 1.8042692555555555,
"spacegroup": 61
}
]
}