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{
"id": "jvasp-112616",
"created_at": "2022-09-04T14:38:42.556145Z",
"updated_at": "2022-09-04T14:38:42.556172Z",
"structure_string": "Y4 Mn2 S8\n1.0\n6.451781 0.002372 0.000000\n-5.343949 3.614926 0.000000\n-0.000000 -0.000000 12.805370\nY Mn S\n4 2 8\ndirect\n0.382049 0.617952 0.785143 Y\n0.617951 0.382049 0.285143 Y\n0.138822 0.861180 0.582074 Y\n0.861179 0.138820 0.082074 Y\n0.126309 0.873692 0.946342 Mn\n0.873691 0.126308 0.446342 Mn\n0.792217 0.207782 0.635013 S\n0.207783 0.792218 0.135013 S\n0.488453 0.511547 0.995093 S\n0.511547 0.488453 0.495093 S\n0.759256 0.240743 0.894901 S\n0.240744 0.759257 0.394901 S\n0.039941 0.960060 0.769432 S\n0.960059 0.039940 0.269432 S\n",
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{
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"updated_at": "2022-09-04T14:38:33.653216Z",
"structure_string": "Yb4 Mn2 S8\n1.0\n6.622048 0.458195 -2.621833\n-2.914215 5.963960 -2.621833\n-0.264539 -0.458195 7.117271\nYb Mn S\n4 2 8\ndirect\n0.127618 0.749999 0.877618 Yb\n0.250000 0.627619 0.377619 Yb\n0.372381 0.250000 0.622381 Yb\n0.750000 0.872382 0.122382 Yb\n0.625000 0.375000 0.250001 Mn\n0.875000 0.125000 0.750000 Mn\n0.013156 0.907968 0.544518 S\n0.968638 0.363450 0.455483 S\n0.092032 0.136550 0.105189 S\n0.531362 0.986844 0.394812 S\n0.407968 0.513157 0.044519 S\n0.636550 0.592032 0.605189 S\n0.486843 0.031362 0.894811 S\n0.863450 0.468637 0.955482 S\n",
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{
"id": "jvasp-116606",
"created_at": "2022-09-04T14:38:42.550418Z",
"updated_at": "2022-09-04T14:38:42.550442Z",
"structure_string": "Na2 La2 Ag2 Te8\n1.0\n4.471027 -0.000000 0.000000\n0.000000 4.471959 0.000000\n0.000000 -0.000000 20.787280\nNa La Ag Te\n2 2 2 8\ndirect\n-0.000000 0.500000 0.133550 Na\n0.500000 0.000000 0.866450 Na\n-0.000000 0.500000 0.602654 La\n0.500000 0.000000 0.397346 La\n0.500000 0.500000 0.000015 Ag\n0.000000 0.000000 -0.000015 Ag\n0.500000 0.500000 0.272137 Te\n0.000000 0.000000 0.727863 Te\n-0.000000 0.500000 0.441129 Te\n0.500000 0.000000 0.558871 Te\n0.500000 0.500000 0.727887 Te\n0.000000 0.000000 0.272113 Te\n-0.000000 0.500000 0.909986 Te\n0.500000 0.000000 0.090014 Te\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.033684124511297195,
"volume": 415.62606133060075,
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-9807",
"created_at": "2022-09-04T14:38:33.184176Z",
"updated_at": "2022-09-04T14:38:33.184196Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n6.039128 0.000000 -3.170620\n-1.664616 5.805183 -3.170620\n-0.279508 -0.370921 6.804340\nCa Sn O\n2 4 8\ndirect\n0.374999 0.625000 0.749999 Ca\n0.625000 0.375000 0.250000 Ca\n-0.000000 0.000000 0.500000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.762579 0.787882 0.525160 O\n0.762724 0.237420 0.974839 O\n0.212117 0.237420 0.974839 O\n0.237420 0.212117 0.474839 O\n0.237419 0.762723 0.474839 O\n0.237277 0.762579 0.025160 O\n0.762580 0.237277 0.525161 O\n0.787882 0.762579 0.025160 O\n",
"nsites": 14,
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"volume": 224.34358949889582,
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{
"id": "jvasp-119679",
"created_at": "2022-09-04T14:38:36.767030Z",
"updated_at": "2022-09-04T14:38:36.767049Z",
"structure_string": "Y2 Mg2 Mn2 S8\n1.0\n6.695308 0.146806 3.884893\n2.382997 6.210728 3.725835\n-0.045317 0.031503 7.445500\nY Mg Mn S\n2 2 2 8\ndirect\n0.499998 0.500010 0.499990 Y\n-0.000000 0.499987 0.500011 Y\n0.872688 0.877342 0.877383 Mg\n0.127314 0.122655 0.122616 Mg\n0.499988 0.499998 0.000003 Mn\n0.500004 -0.000002 0.500003 Mn\n0.715223 0.766717 0.748047 S\n0.278860 0.234481 0.726406 S\n0.260316 0.726369 0.234402 S\n0.729739 0.251795 0.233410 S\n0.739671 0.273632 0.765599 S\n0.270260 0.748219 0.766583 S\n0.284783 0.233277 0.251953 S\n0.721160 0.765519 0.273594 S\n",
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"formula_full": "Y2 Mg2 Mn2 S8",
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{
"id": "jvasp-116611",
"created_at": "2022-09-04T14:38:42.509455Z",
"updated_at": "2022-09-04T14:38:42.509483Z",
"structure_string": "Lu2 Co8 Ge4\n1.0\n7.183801 -0.000000 0.000000\n0.000000 7.183801 0.000000\n-0.000000 -0.000000 3.673025\nLu Co Ge\n2 8 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500001 Lu\n0.580429 0.148498 -0.000000 Co\n0.419570 0.851502 -0.000000 Co\n0.648498 0.919570 0.500001 Co\n0.080429 0.351502 0.500001 Co\n0.351502 0.080429 0.500001 Co\n0.919570 0.648498 0.500001 Co\n0.148498 0.580429 -0.000000 Co\n0.851502 0.419570 -0.000000 Co\n0.277829 0.277829 -0.000000 Ge\n0.722171 0.722171 -0.000000 Ge\n0.777829 0.222171 0.500001 Ge\n0.222171 0.777829 0.500001 Ge\n",
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"density_atomic": 0.07385766351956322,
"volume": 189.55378944923865,
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"formula_full": "Lu2 Co8 Ge4",
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"spacegroup": 136
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{
"id": "jvasp-29951",
"created_at": "2022-09-04T14:38:31.511013Z",
"updated_at": "2022-09-04T14:38:31.511038Z",
"structure_string": "Cu4 Hg2 I8\n1.0\n8.346353 0.000000 0.000000\n-4.173177 4.026423 0.000000\n0.000000 0.000000 15.757400\nCu Hg I\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Cu\n0.499999 0.500000 0.500000 Cu\n0.500000 -0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Cu\n0.499999 0.500000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.230129 0.508428 0.124057 I\n0.278297 0.508428 0.624057 I\n0.278297 0.508428 0.375943 I\n0.230129 0.508428 0.875943 I\n0.769870 0.491571 0.124057 I\n0.721701 0.491571 0.375943 I\n0.721701 0.491571 0.624057 I\n0.769870 0.491571 0.875943 I\n",
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"density": 5.238667149944031,
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"volume": 529.5423600566456,
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"formula_full": "Cu4 Hg2 I8",
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{
"id": "jvasp-44504",
"created_at": "2022-09-04T14:38:32.837989Z",
"updated_at": "2022-09-04T14:38:32.838006Z",
"structure_string": "Li2 Fe3 Cu1 O8\n1.0\n5.850943 0.121731 0.086077\n3.030894 5.006200 0.086077\n3.030894 1.749888 4.691198\nLi Fe Cu O\n2 3 1 8\ndirect\n0.124263 0.124263 0.124263 Li\n0.875735 0.875737 0.875739 Li\n-0.000001 0.500000 0.500001 Fe\n0.499999 -0.000000 0.500001 Fe\n0.499999 0.500000 0.000001 Fe\n0.499999 0.500000 0.500001 Cu\n0.263229 0.263230 0.263231 O\n0.252306 0.252307 0.712238 O\n0.252306 0.712238 0.252308 O\n0.712237 0.252306 0.252308 O\n0.287761 0.747693 0.747694 O\n0.747692 0.287762 0.747694 O\n0.747692 0.747693 0.287764 O\n0.736768 0.736770 0.736771 O\n",
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{
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"created_at": "2022-09-04T14:38:32.955815Z",
"updated_at": "2022-09-04T14:38:32.955831Z",
"structure_string": "Sm8 Sb6\n1.0\n7.645432 -0.000000 -2.703068\n-3.822716 6.621138 -2.703068\n0.000000 0.000000 8.109205\nSm Sb\n8 6\ndirect\n0.357251 0.500000 -0.000000 Sm\n0.642749 0.642749 0.642749 Sm\n0.500000 0.000000 0.357251 Sm\n-0.000000 0.357251 0.500000 Sm\n0.500000 0.000000 0.857251 Sm\n-0.000000 0.857251 0.500000 Sm\n0.857251 0.500000 -0.000000 Sm\n0.142749 0.142749 0.142749 Sm\n0.749999 0.875000 0.125000 Sb\n0.625000 0.375000 0.250000 Sb\n0.875000 0.125000 0.750000 Sb\n0.125000 0.750000 0.875000 Sb\n0.375000 0.250000 0.625000 Sb\n0.250000 0.625000 0.375000 Sb\n",
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{
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"created_at": "2022-09-04T14:38:43.184340Z",
"updated_at": "2022-09-04T14:38:43.184364Z",
"structure_string": "Sr4 Co2 Cl2 O6\n1.0\n3.838179 -0.000000 0.000000\n0.000000 3.838179 0.000000\n-0.000000 -0.000000 14.616739\nSr Co Cl O\n4 2 2 6\ndirect\n-0.000000 0.500000 0.093754 Sr\n0.500000 0.000000 0.906246 Sr\n-0.000000 0.500000 0.341472 Sr\n0.500000 0.000000 0.658528 Sr\n0.500000 0.000000 0.209476 Co\n-0.000000 0.500000 0.790525 Co\n0.500000 0.000000 0.424992 Cl\n-0.000000 0.500000 0.575008 Cl\n-0.000000 0.500000 0.925272 O\n0.500000 0.000000 0.074728 O\n0.500000 0.500000 0.772652 O\n0.500000 0.500000 0.227348 O\n0.000000 0.000000 0.227348 O\n0.000000 0.000000 0.772652 O\n",
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{
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"created_at": "2022-09-04T14:38:33.033431Z",
"updated_at": "2022-09-04T14:38:33.033461Z",
"structure_string": "Ti4 Mn2 O8\n1.0\n5.243260 0.000000 3.027197\n1.747753 4.943393 3.027197\n-0.000000 -0.000000 6.054395\nTi Mn O\n4 2 8\ndirect\n0.500000 0.500000 0.000001 Ti\n0.500000 -0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.125000 0.125000 0.125000 Mn\n0.875000 0.874999 0.875001 Mn\n0.740018 0.740018 0.279945 O\n0.259981 0.259981 0.259982 O\n0.259981 0.259981 0.720056 O\n0.279944 0.740018 0.740019 O\n0.740018 0.279944 0.740018 O\n0.259981 0.720056 0.259982 O\n0.740018 0.740018 0.740019 O\n0.720056 0.259981 0.259982 O\n",
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"spacegroup": 227
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{
"id": "jvasp-112723",
"created_at": "2022-09-04T14:38:42.547739Z",
"updated_at": "2022-09-04T14:38:42.547764Z",
"structure_string": "Ba6 Sc2 N6\n1.0\n8.344056 -0.000000 0.000000\n-4.172022 7.226143 0.000000\n-0.000000 -0.000000 5.754069\nBa Sc N\n6 2 6\ndirect\n0.921789 0.647182 0.250000 Ba\n0.725393 0.078211 0.250000 Ba\n0.352820 0.274608 0.250000 Ba\n0.078212 0.352818 0.750000 Ba\n0.274608 0.921789 0.750000 Ba\n0.647180 0.725391 0.750000 Ba\n0.666667 0.333333 0.750000 Sc\n0.333333 0.666666 0.250000 Sc\n0.886133 0.599707 0.750000 N\n0.713576 0.113867 0.750000 N\n0.400295 0.286428 0.750000 N\n0.113867 0.400293 0.250000 N\n0.286424 0.886133 0.250000 N\n0.599705 0.713572 0.250000 N\n",
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}
]
}