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{
"id": "jvasp-117457",
"created_at": "2022-09-04T14:38:51.814756Z",
"updated_at": "2022-09-04T14:38:51.814773Z",
"structure_string": "Ba1 Na1 B1\n1.0\n5.167594 1.976021 0.000000\n3.252773 6.944914 0.000000\n0.000000 0.000000 3.764153\nBa Na B\n1 1 1\ndirect\n-0.075952 -0.044895 0.000000 Ba\n-0.076037 0.455158 0.000000 Na\n0.424016 -0.044837 0.000000 B\n",
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{
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"structure_string": "Zn2 I4\n1.0\n5.590322 -0.000000 0.000000\n-2.795162 4.841361 -0.000000\n0.000000 0.000000 8.194260\nZn I\n2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n0.333333 0.666667 0.750000 I\n0.666667 0.333333 0.250000 I\n",
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{
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"structure_string": "Sc1 Sn7\n1.0\n6.662105 0.000000 0.000000\n0.000000 6.662105 0.000000\n0.000000 0.000000 6.662105\nSc Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Sc\n0.250209 0.250209 0.750209 Sn\n0.000000 0.500000 0.000000 Sn\n0.250209 0.749790 0.249790 Sn\n0.500000 0.000000 0.000000 Sn\n0.749790 0.250209 0.249790 Sn\n0.500000 0.500000 0.500000 Sn\n0.749790 0.749790 0.750209 Sn\n",
"nsites": 8,
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{
"id": "jvasp-117784",
"created_at": "2022-09-04T14:38:28.425223Z",
"updated_at": "2022-09-04T14:38:28.425249Z",
"structure_string": "Sb1 I1 Br1\n1.0\n3.383857 -0.000000 -0.000000\n0.000000 3.383857 -0.000000\n-0.000000 -0.000000 9.682542\nSb I Br\n1 1 1\ndirect\n0.000000 0.000000 0.720483 Sb\n0.000000 0.000000 0.363730 I\n0.000000 0.000000 -0.018920 Br\n",
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"density": 4.921093198233821,
"density_atomic": 0.027058758203199525,
"volume": 110.86983288262168,
"volume_molar": 22.255791321894147,
"formula_full": "Sb1 I1 Br1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-77364",
"created_at": "2022-09-04T14:38:06.002632Z",
"updated_at": "2022-09-04T14:38:06.002652Z",
"structure_string": "Ba2 Ag1 Bi1\n1.0\n-13.668352 4.846821 0.023401\n-9.659014 1.588048 2.986607\n-7.935634 6.462507 0.001623\nBa Ag Bi\n2 1 1\ndirect\n0.753782 0.997282 0.997284 Ba\n0.246217 0.002718 0.002718 Ba\n0.000000 0.000000 0.000000 Ag\n0.500000 -0.000000 -0.000000 Bi\n",
"nsites": 4,
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"volume": 147.81470219129372,
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"formula_full": "Ba2 Ag1 Bi1",
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"spacegroup": 225
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{
"id": "jvasp-7139",
"created_at": "2022-09-04T14:38:33.531039Z",
"updated_at": "2022-09-04T14:38:33.531071Z",
"structure_string": "H1 Pb1 I3\n1.0\n7.205114 1.791171 -1.098955\n2.166138 7.223698 1.831192\n-2.286832 2.702577 5.242301\nH Pb I\n1 1 3\ndirect\n0.112530 0.090564 0.112456 H\n0.349357 0.566705 0.219944 Pb\n0.311190 0.660512 -0.345147 I\n0.702747 -0.115110 0.768769 I\n0.017440 0.306570 0.724023 I\n",
"nsites": 5,
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"elements": [
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"density": 5.292861690900444,
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"volume": 184.76335977399077,
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"formula_full": "H1 Pb1 I3",
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"spacegroup": 1
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{
"id": "jvasp-66502",
"created_at": "2022-09-04T14:36:03.343975Z",
"updated_at": "2022-09-04T14:36:03.343997Z",
"structure_string": "Ba4 Si1 Pd1\n1.0\n-0.000000 4.803817 4.803817\n4.803817 -0.000000 4.803817\n4.803817 4.803817 -0.000000\nBa Si Pd\n4 1 1\ndirect\n0.124303 0.625232 0.625232 Ba\n0.625232 0.625232 0.625232 Ba\n0.625232 0.124303 0.625232 Ba\n0.625232 0.625232 0.124303 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pd\n",
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"elements": [
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"formula_full": "Ba4 Si1 Pd1",
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"spacegroup": 216
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{
"id": "jvasp-35495",
"created_at": "2022-09-04T14:37:29.720314Z",
"updated_at": "2022-09-04T14:37:29.720331Z",
"structure_string": "Tl2 Cd1 Te4\n1.0\n6.410481 0.000000 0.000000\n-0.000000 6.410481 0.000000\n-3.205241 -3.205241 6.294048\nTl Cd Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n0.386069 0.386069 0.209736 Te\n0.823668 0.823668 0.209736 Te\n0.176332 0.613931 0.790264 Te\n0.613931 0.176332 0.790264 Te\n",
"nsites": 7,
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"elements": [
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"volume": 258.6492868284654,
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"formula_full": "Tl2 Cd1 Te4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 121
},
{
"id": "jvasp-99478",
"created_at": "2022-09-04T14:36:12.559958Z",
"updated_at": "2022-09-04T14:36:12.559992Z",
"structure_string": "K2 In2 Br6\n1.0\n6.975425 -0.000000 4.027263\n2.325142 6.576494 4.027263\n-0.000000 -0.000000 8.054527\nK In Br\n2 2 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.761971 0.238028 0.238028 Br\n0.238028 0.238028 0.761972 Br\n0.238028 0.761971 0.761972 Br\n0.238028 0.761971 0.238028 Br\n0.761971 0.238028 0.761972 Br\n0.761971 0.761971 0.238028 Br\n",
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"elements": [
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"density_atomic": 0.027064178962548435,
"volume": 369.49208818926513,
"volume_molar": 22.251333647820886,
"formula_full": "K2 In2 Br6",
"formula_reduced": "KInBr3",
"formula_anonymous": "ABC3",
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{
"id": "jvasp-10152",
"created_at": "2022-09-04T14:37:15.620717Z",
"updated_at": "2022-09-04T14:37:15.620739Z",
"structure_string": "K6 Si2 Te6\n1.0\n8.042167 0.007927 -2.192684\n-3.470627 7.254741 -2.192684\n0.011874 0.018864 8.850473\nK Si Te\n6 2 6\ndirect\n0.793136 0.793136 0.325027 K\n0.500000 0.000000 0.000000 K\n0.656249 0.343751 0.500000 K\n0.343751 0.656248 0.500000 K\n-0.000000 0.500000 0.000000 K\n0.206863 0.206863 0.674974 K\n0.891457 0.891457 0.859846 Si\n0.108542 0.108542 0.140155 Si\n0.366466 0.366466 0.121575 Te\n0.633533 0.633533 0.878426 Te\n0.945493 0.251606 0.300140 Te\n0.748394 0.054507 0.699861 Te\n0.054506 0.748394 0.699860 Te\n0.251605 0.945493 0.300140 Te\n",
"nsites": 14,
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"density": 3.3910686190513237,
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"volume": 517.2789388483561,
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{
"id": "jvasp-117792",
"created_at": "2022-09-04T14:38:48.505583Z",
"updated_at": "2022-09-04T14:38:48.505608Z",
"structure_string": "I2 Br1\n1.0\n4.349434 -1.049828 0.813130\n-0.641091 -4.245619 -0.266414\n-0.959715 -3.031680 -6.079559\nI Br\n2 1\ndirect\n0.667496 0.002745 0.375638 I\n0.359743 -0.008079 0.699898 I\n0.989746 0.004175 0.056426 Br\n",
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{
"id": "jvasp-66081",
"created_at": "2022-09-04T14:36:11.086396Z",
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"structure_string": "Ba4 Re1 Pb1\n1.0\n-0.000000 4.803557 4.803557\n4.803557 -0.000000 4.803557\n4.803557 4.803557 0.000000\nBa Re Pb\n4 1 1\ndirect\n0.123035 0.625655 0.625655 Ba\n0.625655 0.625655 0.625655 Ba\n0.625655 0.123035 0.625655 Ba\n0.625655 0.625655 0.123035 Ba\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Pb\n",
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