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{
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{
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"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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{
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"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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"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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"created_at": "2022-09-04T14:36:18.532184Z",
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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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"created_at": "2022-09-04T14:38:52.761643Z",
"updated_at": "2022-09-04T14:38:52.761666Z",
"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": "H32 C8 N4 Cl4\n1.0\n-7.119100 3.579325 4.915135\n7.119100 -3.579325 4.915135\n7.119100 3.579325 -4.915135\nH C N Cl\n32 8 4 4\ndirect\n0.927775 0.858791 0.786565 H\n0.112275 0.402091 0.769870 H\n0.632221 0.342405 0.230130 H\n0.867781 0.097909 0.710185 H\n0.387725 0.157595 0.289816 H\n0.887726 0.597910 0.230130 H\n0.367780 0.657595 0.769870 H\n0.132221 0.902091 0.289815 H\n0.612276 0.842405 0.710185 H\n0.819514 0.258144 0.332883 H\n0.680488 0.013369 0.438631 H\n0.574739 0.241856 0.561370 H\n0.074738 0.513369 0.332882 H\n0.180487 0.741856 0.667118 H\n0.319514 0.986632 0.561369 H\n0.425262 0.758144 0.438631 H\n0.925263 0.486632 0.667119 H\n0.516473 0.144561 0.091680 H\n0.052881 0.424793 0.908321 H\n0.072226 0.141210 0.213436 H\n0.427775 0.641210 0.068984 H\n0.572227 0.358790 0.931017 H\n0.753069 0.779896 0.532965 H\n0.246932 0.220104 0.467036 H\n0.746933 0.279896 0.026828 H\n0.253069 0.720104 0.973173 H\n0.016473 0.924793 0.371912 H\n0.483528 0.855440 0.908321 H\n0.947120 0.575208 0.091680 H\n0.447120 0.355440 0.371912 H\n0.983528 0.075207 0.628089 H\n0.552882 0.644561 0.628088 H\n0.832260 0.022066 0.600250 C\n0.078183 0.477934 0.810193 C\n0.667741 0.267990 0.189807 C\n0.421818 0.232010 0.399751 C\n0.578184 0.767990 0.600250 C\n0.332260 0.732010 0.810193 C\n0.167741 0.977934 0.399750 C\n0.921818 0.522067 0.189807 C\n0.780653 0.852773 0.633425 N\n0.219348 0.147227 0.366576 N\n0.280653 0.647227 0.927880 N\n0.719349 0.352773 0.072121 N\n0.712294 0.637472 0.349764 Cl\n0.212293 0.862529 0.074821 Cl\n0.787708 0.137471 0.925179 Cl\n0.287708 0.362529 0.650237 Cl\n",
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{
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"structure_string": "Na8 Li4 Ga4 As8\n1.0\n5.886641 -0.000000 -0.000000\n0.000000 9.169418 -1.388351\n0.000000 0.013724 9.273918\nNa Li Ga As\n8 4 4 8\ndirect\n0.750000 0.572234 0.927766 Na\n0.223193 0.823613 0.176387 Na\n0.276807 0.323613 0.676387 Na\n0.776807 0.176387 0.823613 Na\n0.750000 0.072234 0.427766 Na\n0.250000 0.427766 0.072234 Na\n0.250000 0.927766 0.572234 Na\n0.723193 0.676387 0.323613 Na\n0.500000 0.380665 0.380665 Li\n0.500000 0.619335 0.619335 Li\n0.000000 0.119335 0.119335 Li\n0.000000 0.880665 0.880665 Li\n0.500000 0.868299 0.868299 Ga\n0.500000 0.131701 0.131701 Ga\n0.000000 0.631701 0.631701 Ga\n0.000000 0.368299 0.368299 Ga\n0.250000 0.641514 0.858486 As\n0.721772 0.892669 0.107331 As\n0.778228 0.392669 0.607332 As\n0.278228 0.107331 0.892669 As\n0.221772 0.607331 0.392669 As\n0.750000 0.358486 0.141514 As\n0.250000 0.141514 0.358486 As\n0.750000 0.858486 0.641514 As\n",
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{
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"structure_string": "Nd8 Si12 Rh4\n1.0\n4.142351 -7.174763 -0.000000\n4.142351 7.174763 0.000000\n0.000000 -0.000000 8.422604\nNd Si Rh\n8 12 4\ndirect\n-0.000016 0.499992 0.750000 Nd\n0.499992 -0.000016 0.250000 Nd\n0.499992 0.500008 0.250000 Nd\n0.000016 0.500008 0.250000 Nd\n0.500008 0.000016 0.750000 Nd\n0.500008 0.499992 0.750000 Nd\n0.000000 0.000000 0.750000 Nd\n0.000000 0.000000 0.250000 Nd\n0.166933 0.833067 -0.000010 Si\n0.166933 0.833067 0.500010 Si\n0.666132 0.833067 0.500010 Si\n0.666132 0.833067 -0.000010 Si\n0.166933 0.333867 -0.000010 Si\n0.833067 0.666132 0.000010 Si\n0.166933 0.333867 0.500010 Si\n0.333867 0.166933 0.000010 Si\n0.333867 0.166933 0.499990 Si\n0.833067 0.666132 0.499990 Si\n0.833067 0.166933 0.499990 Si\n0.833067 0.166933 0.000010 Si\n0.333333 0.666667 0.500000 Rh\n0.666667 0.333333 0.000000 Rh\n0.333333 0.666667 -0.000000 Rh\n0.666667 0.333333 0.499999 Rh\n",
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"created_at": "2022-09-04T14:35:43.268247Z",
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"structure_string": "Ba8 Ti4 Ni4\n1.0\n7.939736 0.000000 -0.000000\n-0.000000 7.939736 -0.000000\n-0.000000 0.000000 7.939736\nBa Ti Ni\n8 4 4\ndirect\n0.750000 0.250000 0.250000 Ba\n0.750000 0.250000 0.750000 Ba\n0.750000 0.750000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.250000 0.250000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.250000 0.750000 0.250000 Ba\n0.250000 0.750000 0.750000 Ba\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Ni-Ti",
"density": 5.058947816089637,
"density_atomic": 0.031966993751038446,
"volume": 500.5162551289403,
"volume_molar": 18.83862088159094,
"formula_full": "Ba8 Ti4 Ni4",
"formula_reduced": "Ba2TiNi",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.2597506683333335,
"spacegroup": 225
},
{
"id": "jvasp-21121",
"created_at": "2022-09-04T14:37:30.618911Z",
"updated_at": "2022-09-04T14:37:30.618931Z",
"structure_string": "Sm8 Si4 Te4 O16\n1.0\n6.273321 0.000000 0.000000\n0.000000 7.136894 0.000000\n0.000000 0.000000 11.174059\nSm Si Te O\n8 4 4 16\ndirect\n0.389131 0.750000 0.500000 Sm\n0.389131 0.750000 0.000000 Sm\n0.610868 0.250000 0.500000 Sm\n0.610868 0.250000 0.000000 Sm\n0.886786 0.964835 0.750000 Sm\n0.886786 0.535164 0.250000 Sm\n0.113214 0.464835 0.750000 Sm\n0.113214 0.035164 0.250000 Sm\n0.112544 0.250000 0.000000 Si\n0.887456 0.750000 0.000000 Si\n0.887456 0.750000 0.500000 Si\n0.112544 0.250000 0.500000 Si\n0.402612 0.082286 0.750000 Te\n0.402612 0.417713 0.250000 Te\n0.597388 0.582286 0.750000 Te\n0.597388 0.917713 0.250000 Te\n0.948353 0.266276 0.383402 O\n0.948353 0.233724 0.616598 O\n0.948353 0.233724 0.883402 O\n0.948353 0.266276 0.116598 O\n0.051647 0.766275 0.116598 O\n0.051647 0.766275 0.383402 O\n0.270339 0.074083 0.035422 O\n0.270339 0.425917 0.964578 O\n0.729660 0.925916 0.535422 O\n0.729660 0.925916 0.964578 O\n0.729660 0.574083 0.035422 O\n0.270339 0.425917 0.535422 O\n0.270339 0.074083 0.464578 O\n0.051647 0.733724 0.883402 O\n0.729660 0.574083 0.464578 O\n0.051647 0.733724 0.616598 O\n",
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"formula_full": "Sm8 Si4 Te4 O16",
"formula_reduced": "Sm2SiTeO4",
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}
]
}