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{
"id": "jvasp-39376",
"created_at": "2022-09-04T14:37:56.568678Z",
"updated_at": "2022-09-04T14:37:56.568700Z",
"structure_string": "Pa1 Fe3\n1.0\n3.845968 0.000000 0.000000\n0.000000 3.845968 0.000000\n0.000000 -0.000000 3.845770\nPa Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 -0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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{
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"structure_string": "Mn9 Cd1 O10\n1.0\n-4.459638 2.237075 2.237075\n2.229856 -4.485015 6.722165\n4.459712 2.237150 2.237150\nMn Cd O\n9 1 10\ndirect\n0.500001 0.397154 0.301424 Mn\n0.000000 0.002951 0.998525 Mn\n0.500001 0.003182 0.498409 Mn\n-0.000000 0.597049 0.201475 Mn\n0.000000 0.203845 0.398077 Mn\n0.500001 0.202846 0.898577 Mn\n0.500001 0.596817 0.701592 Mn\n0.000000 0.396154 0.801923 Mn\n-0.000000 0.799999 0.600000 Mn\n0.500000 0.799999 0.100001 Cd\n0.757891 0.010777 0.253017 O\n0.748476 0.401039 0.051575 O\n0.748477 0.198961 0.652614 O\n0.757891 0.589222 0.463795 O\n0.251525 0.198961 0.148426 O\n0.237420 0.799999 0.362022 O\n0.762581 0.799999 0.837980 O\n0.242110 0.010777 0.736206 O\n0.251525 0.401039 0.547387 O\n0.242110 0.589222 0.946984 O\n",
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{
"id": "jvasp-15387",
"created_at": "2022-09-04T14:36:59.092107Z",
"updated_at": "2022-09-04T14:36:59.092128Z",
"structure_string": "Th1 Mn2 Si2\n1.0\n3.768033 -0.000000 -1.350943\n-0.484350 3.736774 -1.350943\n-0.000251 -0.000286 5.929646\nTh Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Mn\n0.374485 0.374484 0.748971 Si\n0.625514 0.625514 0.251030 Si\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.059888694350826756,
"volume": 83.48821182692849,
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"formula_full": "Th1 Mn2 Si2",
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"spacegroup": 139
},
{
"id": "jvasp-92557",
"created_at": "2022-09-04T14:36:13.548807Z",
"updated_at": "2022-09-04T14:36:13.548825Z",
"structure_string": "Y1 Si2 Ir2\n1.0\n4.163717 0.000000 0.000000\n0.000000 4.163717 0.000000\n-2.081858 -2.081858 5.040673\nY Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.629509 0.629509 0.259017 Ir\n0.370491 0.370491 0.740982 Ir\n",
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"volume": 87.38782534160791,
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"formula_full": "Y1 Si2 Ir2",
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"spacegroup": 139
},
{
"id": "jvasp-101893",
"created_at": "2022-09-04T14:36:57.417764Z",
"updated_at": "2022-09-04T14:36:57.417784Z",
"structure_string": "Ca2 H4 C6 O8\n1.0\n4.204001 0.158499 -0.391928\n-0.319538 6.266547 -0.345303\n0.532348 0.217745 7.548141\nCa H C O\n2 4 6 8\ndirect\n0.945729 0.194672 0.505046 Ca\n0.945728 0.194672 0.005047 Ca\n0.235687 0.738989 0.856255 H\n0.235683 0.738988 0.356253 H\n0.236308 0.645772 0.639457 H\n0.236310 0.645770 0.139454 H\n0.395339 0.692448 0.250197 C\n0.395338 0.692449 0.750198 C\n0.567841 0.893212 0.202059 C\n0.565394 0.492635 0.302589 C\n0.565393 0.492636 0.802588 C\n0.567840 0.893211 0.702059 C\n0.431697 0.373931 0.913269 O\n0.828240 0.438584 0.734734 O\n0.828241 0.438584 0.234733 O\n0.432997 0.011926 0.589762 O\n0.432995 0.011927 0.089764 O\n0.833216 0.947984 0.774614 O\n0.833216 0.947983 0.274614 O\n0.431697 0.373931 0.413270 O\n",
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"elements": [
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"formula_full": "Ca2 H4 C6 O8",
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{
"id": "jvasp-119361",
"created_at": "2022-09-04T14:38:50.765613Z",
"updated_at": "2022-09-04T14:38:50.765640Z",
"structure_string": "Mn9 Cd1 O10\n1.0\n8.326968 -0.015726 0.898087\n-6.732119 4.900736 0.898087\n-0.007796 -0.023878 5.443738\nMn Cd O\n9 1 10\ndirect\n0.298386 0.701614 0.500001 Mn\n0.601717 0.398283 0.000001 Mn\n0.101865 0.898135 0.500001 Mn\n0.398283 0.601717 0.000001 Mn\n0.202136 0.797864 0.000000 Mn\n0.701613 0.298386 0.500001 Mn\n0.898134 0.101864 0.500001 Mn\n0.797864 0.202136 0.000001 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500001 Cd\n0.346970 0.135782 0.758051 O\n0.548277 0.947481 0.748518 O\n0.947480 0.548276 0.748518 O\n0.135782 0.346970 0.758051 O\n0.451723 0.052519 0.251484 O\n0.237302 0.237303 0.236745 O\n0.762697 0.762697 0.763257 O\n0.864217 0.653029 0.241950 O\n0.052519 0.451723 0.251484 O\n0.653030 0.864217 0.241950 O\n",
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"density": 5.737740670867791,
"density_atomic": 0.09011827320791053,
"volume": 221.9305728801338,
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"formula_full": "Mn9 Cd1 O10",
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"formula_anonymous": "AB9C10",
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"spacegroup": 12
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{
"id": "jvasp-55735",
"created_at": "2022-09-04T14:38:33.342446Z",
"updated_at": "2022-09-04T14:38:33.342474Z",
"structure_string": "H12 Os1 N5 Cl3 O1\n1.0\n6.173289 0.034936 -2.653293\n-3.504761 5.556220 -1.412713\n0.022037 -0.034936 6.719299\nH Os N Cl O\n12 1 5 3 1\ndirect\n0.465277 0.132592 0.132592 H\n0.160190 0.394045 0.910763 H\n0.839811 0.750574 0.233857 H\n0.516718 0.910763 0.750574 H\n0.160190 0.910763 0.394046 H\n0.839811 0.233856 0.750574 H\n0.483283 0.233856 0.394046 H\n0.516718 0.750573 0.910764 H\n0.534723 0.667315 0.667316 H\n0.000000 0.667315 0.132592 H\n0.000000 0.132591 0.667315 H\n0.483283 0.394046 0.233857 H\n0.000000 0.029671 0.029671 Os\n0.000000 0.238108 0.238108 N\n0.591536 0.812595 0.812596 N\n0.000000 0.812595 0.221059 N\n0.000000 0.221058 0.812595 N\n0.408464 0.221059 0.221059 N\n0.000000 0.751146 0.751147 Cl\n0.500000 0.750702 0.250702 Cl\n0.500000 0.250701 0.750702 Cl\n0.000000 0.378869 0.378869 O\n",
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{
"id": "jvasp-103894",
"created_at": "2022-09-04T14:36:56.544669Z",
"updated_at": "2022-09-04T14:36:56.544689Z",
"structure_string": "Ca2 H4 C6 O8\n1.0\n3.755316 -0.020138 -0.232742\n-1.831304 6.037505 -0.441183\n0.393861 -0.437910 9.899662\nCa H C O\n2 4 6 8\ndirect\n0.439631 0.848903 0.495811 Ca\n0.939618 0.848880 0.995810 Ca\n0.621422 0.338776 0.844994 H\n0.121355 0.338771 0.344988 H\n0.643647 0.354289 0.663488 H\n0.143577 0.354302 0.163485 H\n0.970112 0.346670 0.251061 C\n0.470181 0.346668 0.751064 C\n0.637074 0.137074 0.224628 C\n0.844678 0.557320 0.266700 C\n0.344737 0.557316 0.766695 C\n0.137130 0.137075 0.724636 C\n0.262427 0.628138 0.661042 O\n0.328886 0.650079 0.888671 O\n0.828887 0.650091 0.388681 O\n0.039753 0.051860 0.599634 O\n0.539737 0.051849 0.099625 O\n0.971882 0.059661 0.824444 O\n0.471799 0.059661 0.324432 O\n0.762324 0.628139 0.161052 O\n",
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{
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"structure_string": "Ge6 N8\n1.0\n5.096263 -0.000000 2.942329\n1.698754 4.804803 2.942329\n0.000000 0.000000 5.884657\nGe N\n6 8\ndirect\n0.500000 -0.000000 0.500001 Ge\n-0.000000 0.500000 0.500001 Ge\n0.499999 0.500000 0.000001 Ge\n0.499999 0.500000 0.500001 Ge\n0.125000 0.125000 0.125000 Ge\n0.874999 0.875000 0.875002 Ge\n0.741822 0.741823 0.741824 N\n0.258177 0.258177 0.725469 N\n0.258176 0.725468 0.258178 N\n0.725468 0.258177 0.258178 N\n0.741823 0.274532 0.741824 N\n0.274531 0.741823 0.741824 N\n0.258177 0.258177 0.258177 N\n0.741822 0.741823 0.274533 N\n",
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{
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"structure_string": "Cr4 Ga2 C2\n1.0\n1.440141 -2.494397 0.000000\n1.440141 2.494397 0.000000\n0.000000 0.000000 12.417625\nCr Ga C\n4 2 2\ndirect\n0.333332 0.666667 0.084959 Cr\n0.666667 0.333332 0.584958 Cr\n0.666667 0.333332 0.915041 Cr\n0.333332 0.666667 0.415041 Cr\n0.333332 0.666667 0.750000 Ga\n0.666667 0.333332 0.250000 Ga\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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{
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{
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"created_at": "2022-09-04T14:37:35.551258Z",
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"structure_string": "Pa1 Ga1 Tc2\n1.0\n0.000000 3.265192 3.265192\n3.265192 -0.000000 3.265192\n3.265192 3.265192 0.000000\nPa Ga Tc\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Pa\n0.250001 0.250001 0.250001 Ga\n0.000000 0.000000 0.000000 Tc\n0.499999 0.499999 0.499999 Tc\n",
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}
]
}