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{
"id": "jvasp-53399",
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"structure_string": "Ba2 C2 O6\n1.0\n5.469723 -0.282214 7.376912\n2.734862 4.073757 5.515752\n-0.000000 -0.282214 7.376912\nBa C O\n2 2 6\ndirect\n0.249999 0.500001 0.500000 Ba\n0.749999 0.500001 0.500000 Ba\n0.000000 0.000000 0.000000 C\n0.499999 0.000000 0.000000 C\n-0.000001 0.762574 0.237426 O\n0.237426 0.000001 0.762573 O\n0.762573 0.237427 0.000000 O\n0.262573 0.000000 0.237426 O\n0.499999 0.237428 0.762573 O\n0.737425 0.762575 -0.000000 O\n",
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{
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"structure_string": "Na2 Ta2 O6\n1.0\n5.515179 0.000000 -0.000000\n0.000000 5.515179 0.000000\n-0.000000 0.000000 3.985583\nNa Ta O\n2 2 6\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.196254 0.696254 0.000000 O\n0.696254 0.803746 0.000000 O\n0.303746 0.196254 0.000000 O\n0.803746 0.303746 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:09.569071Z",
"updated_at": "2022-09-04T14:38:09.569101Z",
"structure_string": "Bi2 Pb2 Cl2 O4\n1.0\n5.636503 -0.000000 0.000000\n-0.000000 5.174483 -2.343406\n0.000000 -0.019308 6.841966\nBi Pb Cl O\n2 2 2 4\ndirect\n0.750000 0.090626 0.181252 Bi\n0.250000 0.909373 0.818748 Bi\n0.750000 0.392609 0.785219 Pb\n0.250000 0.607390 0.214781 Pb\n0.750000 0.745612 0.491224 Cl\n0.250000 0.254387 0.508776 Cl\n0.500000 0.238637 -0.000000 O\n0.000000 0.761363 -0.000001 O\n0.500000 0.761363 -0.000001 O\n0.000000 0.238637 -0.000000 O\n",
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"volume": 199.2976728350132,
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"formula_full": "Bi2 Pb2 Cl2 O4",
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"spacegroup": 63
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{
"id": "jvasp-9584",
"created_at": "2022-09-04T14:38:09.965597Z",
"updated_at": "2022-09-04T14:38:09.965623Z",
"structure_string": "Ca2 Sn2 O6\n1.0\n4.923371 -0.014263 3.496394\n1.797674 4.583465 3.496394\n-0.020979 -0.014263 6.038535\nCa Sn O\n2 2 6\ndirect\n0.362363 0.362363 0.362363 Ca\n0.637636 0.637637 0.637636 Ca\n0.153432 0.153432 0.153432 Sn\n0.846567 0.846568 0.846567 Sn\n0.790371 0.444034 0.035489 O\n0.444033 0.035490 0.790371 O\n0.035489 0.790371 0.444033 O\n0.209628 0.555966 0.964509 O\n0.964510 0.209629 0.555965 O\n0.555966 0.964510 0.209628 O\n",
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"volume": 136.9141288172548,
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"formula_full": "Ca2 Sn2 O6",
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{
"id": "jvasp-52096",
"created_at": "2022-09-04T14:38:09.466026Z",
"updated_at": "2022-09-04T14:38:09.466055Z",
"structure_string": "Dy4 Co2 Si4\n1.0\n4.030274 0.000000 0.953502\n1.966478 5.207321 0.682420\n0.004840 -0.031743 8.973903\nDy Co Si\n4 2 4\ndirect\n0.186262 0.732914 0.894562 Dy\n0.813737 0.267087 0.105437 Dy\n0.998814 0.330647 0.671722 Dy\n0.001185 0.669353 0.328277 Dy\n0.726765 0.924150 0.622320 Co\n0.273234 0.075850 0.377680 Co\n0.493856 0.138895 0.873391 Si\n0.506143 0.861105 0.126610 Si\n0.346775 0.739388 0.567060 Si\n0.653224 0.260612 0.432940 Si\n",
"nsites": 10,
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{
"id": "jvasp-108593",
"created_at": "2022-09-04T14:38:17.630916Z",
"updated_at": "2022-09-04T14:38:17.630940Z",
"structure_string": "Rb2 Ga1 Hg1 I6\n1.0\n7.223212 -0.000000 4.170324\n2.407737 6.810110 4.170324\n-0.000000 -0.000000 8.340647\nRb Ga Hg I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.756859 0.243141 0.243140 I\n0.243141 0.243141 0.756860 I\n0.243141 0.756859 0.756859 I\n0.243141 0.756859 0.243140 I\n0.756859 0.243141 0.756859 I\n0.756859 0.756859 0.243140 I\n",
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"density": 4.867582298886086,
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"volume": 410.28366789126164,
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"formula_full": "Rb2 Ga1 Hg1 I6",
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{
"id": "jvasp-109838",
"created_at": "2022-09-04T14:38:17.611569Z",
"updated_at": "2022-09-04T14:38:17.611590Z",
"structure_string": "K2 Rb1 Ga1 Cl6\n1.0\n6.570697 -0.000000 3.793594\n2.190232 6.194912 3.793594\n-0.000000 -0.000000 7.587187\nK Rb Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.778646 0.221354 0.221354 Cl\n0.221355 0.221354 0.778646 Cl\n0.221355 0.778645 0.778645 Cl\n0.221355 0.778645 0.221354 Cl\n0.778646 0.221354 0.778645 Cl\n0.778646 0.778645 0.221354 Cl\n",
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"elements": [
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"density_atomic": 0.03237968575768789,
"volume": 308.8356099202015,
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"formula_full": "K2 Rb1 Ga1 Cl6",
"formula_reduced": "K2RbGaCl6",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-109001",
"created_at": "2022-09-04T14:38:17.591177Z",
"updated_at": "2022-09-04T14:38:17.591196Z",
"structure_string": "K2 Nb1 Hg1 F6\n1.0\n5.911305 -0.000000 3.412894\n1.970435 5.573232 3.412894\n-0.000000 -0.000000 6.825787\nK Nb Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750000 0.749999 K\n0.000000 0.000000 0.000000 Nb\n0.500001 0.500000 0.499999 Hg\n0.207857 0.207856 0.792144 F\n0.207857 0.792143 0.792143 F\n0.792145 0.792143 0.207855 F\n0.207857 0.792143 0.207856 F\n0.792145 0.207856 0.792143 F\n0.792145 0.207856 0.207855 F\n",
"nsites": 10,
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"volume": 224.87605910484777,
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{
"id": "jvasp-47011",
"created_at": "2022-09-04T14:38:09.523553Z",
"updated_at": "2022-09-04T14:38:09.523576Z",
"structure_string": "Li4 Mn1 O1 F4\n1.0\n-0.000000 0.000000 3.989027\n3.393524 -3.393523 1.994514\n3.393523 3.393524 -1.994514\nLi Mn O F\n4 1 1 4\ndirect\n0.586260 0.203968 0.376488 Li\n0.209772 0.376488 0.796031 Li\n0.790229 0.623511 0.203968 Li\n0.413740 0.796031 0.623511 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 O\n0.106340 0.207680 0.420357 F\n0.314020 0.579642 0.207680 F\n0.685981 0.420357 0.792319 F\n0.893661 0.792319 0.579642 F\n",
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{
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"created_at": "2022-09-04T14:38:09.548260Z",
"updated_at": "2022-09-04T14:38:09.548285Z",
"structure_string": "Ca2 Tc2 N6\n1.0\n1.887934 2.939808 1.032761\n0.009686 -0.021045 -6.383957\n-5.497072 2.938609 1.683992\nCa Tc N\n2 2 6\ndirect\n0.379741 0.759480 0.672958 Ca\n0.620261 0.240521 0.327042 Ca\n0.154269 0.308538 0.848172 Tc\n0.845733 0.691464 0.151828 Tc\n0.156639 0.313276 0.578916 N\n0.679415 0.358829 0.991180 N\n0.998756 0.997510 0.098962 N\n0.843363 0.686725 0.421085 N\n0.001246 0.002492 0.901039 N\n0.320587 0.641173 0.008821 N\n",
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{
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"created_at": "2022-09-04T14:38:17.657385Z",
"updated_at": "2022-09-04T14:38:17.657403Z",
"structure_string": "K2 Dy2 I6\n1.0\n8.104997 -0.052838 -0.000000\n-7.025822 4.041238 0.000000\n0.000000 -0.000000 11.554214\nK Dy I\n2 2 6\ndirect\n0.256246 0.743754 0.250000 K\n0.743754 0.256245 0.750000 K\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.641331 0.358669 0.056105 I\n0.358670 0.641331 0.943895 I\n0.358670 0.641331 0.556105 I\n0.641331 0.358669 0.443895 I\n0.937778 0.062221 0.250000 I\n0.062222 0.937778 0.750000 I\n",
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{
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"created_at": "2022-09-04T14:38:17.590967Z",
"updated_at": "2022-09-04T14:38:17.590991Z",
"structure_string": "Sm2 Si2 Os4 C2\n1.0\n5.916563 -0.004705 0.000000\n-4.604300 3.715664 0.000000\n0.000000 -0.000000 7.176065\nSm Si Os C\n2 2 4 2\ndirect\n0.548555 0.451443 0.250000 Sm\n0.451443 0.548555 0.749999 Sm\n0.270120 0.729877 0.250000 Si\n0.729877 0.270120 0.749999 Si\n0.834348 0.165649 0.058289 Os\n0.165649 0.834348 0.941710 Os\n0.165649 0.834348 0.558289 Os\n0.834348 0.165649 0.441710 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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}