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{
"id": "jvasp-107433",
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{
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"structure_string": "Ba1 Pb2 C2 O6 F2\n1.0\n4.924220 -0.022563 6.705105\n2.181344 4.414768 6.705105\n-0.036502 -0.022563 8.318956\nBa Pb C O F\n1 2 2 6 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.214478 0.214479 0.214478 Pb\n0.785521 0.785523 0.785523 Pb\n0.431161 0.431162 0.431162 C\n0.568838 0.568840 0.568839 C\n0.719179 0.288600 0.288600 O\n0.280820 0.711402 0.711401 O\n0.288599 0.288600 0.719179 O\n0.711400 0.711402 0.280822 O\n0.711400 0.280822 0.711401 O\n0.288599 0.719180 0.288600 O\n0.311364 0.311365 0.311365 F\n0.688635 0.688637 0.688636 F\n",
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{
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"updated_at": "2022-09-04T14:35:43.919486Z",
"structure_string": "Ba1 Pb1 Se1\n1.0\n0.000000 3.895647 3.895647\n3.895647 -0.000000 3.895647\n3.895647 3.895647 -0.000000\nBa Pb Se\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Se\n",
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"elements": [
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"density": 5.947307506806958,
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"volume": 118.241188452484,
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"formula_full": "Ba1 Pb1 Se1",
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{
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"created_at": "2022-09-04T14:38:05.765998Z",
"updated_at": "2022-09-04T14:38:05.766020Z",
"structure_string": "Ba1 Pb1 O3\n1.0\n4.666783 0.000000 0.000000\n-0.000000 4.666783 -0.000000\n0.000000 0.000000 4.666783\nBa Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pb\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"density": 6.413038091798265,
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"formula_full": "Ba1 Pb1 O3",
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{
"id": "jvasp-18031",
"created_at": "2022-09-04T14:38:12.451294Z",
"updated_at": "2022-09-04T14:38:12.451329Z",
"structure_string": "Ba1 Pb1 O3\n1.0\n4.342033 0.000000 -0.000000\n0.000000 4.342033 -0.000000\n0.000000 0.000000 4.342033\nBa Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"density": 7.962276987976374,
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"volume": 81.86143614562134,
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"formula_full": "Ba1 Pb1 O3",
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{
"id": "jvasp-3417",
"created_at": "2022-09-04T14:35:48.315456Z",
"updated_at": "2022-09-04T14:35:48.315473Z",
"structure_string": "Ba1 Pb1 F6\n1.0\n5.064004 -0.018796 -0.623061\n-0.702141 5.015127 -0.623061\n-0.016409 -0.018796 5.102164\nBa Pb F\n1 1 6\ndirect\n0.499999 0.499999 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.702118 0.702119 0.067526 F\n0.702118 0.067525 0.702118 F\n0.297881 0.932474 0.297881 F\n0.297880 0.297880 0.932473 F\n0.932473 0.297880 0.297881 F\n0.067526 0.702119 0.702119 F\n",
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"density": 5.884363589373538,
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"volume": 129.3914075386473,
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"formula_full": "Ba1 Pb1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 166
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{
"id": "jvasp-117594",
"created_at": "2022-09-04T14:38:46.336904Z",
"updated_at": "2022-09-04T14:38:46.336926Z",
"structure_string": "Ba1 Pb1 F2\n1.0\n3.735873 0.000000 0.000000\n-0.000000 3.735873 -0.000000\n-0.000000 0.000000 7.253023\nBa Pb F\n1 1 2\ndirect\n0.500000 0.500000 0.475954 Ba\n0.000000 0.000000 0.921285 Pb\n0.000000 0.000000 0.465485 F\n0.500000 0.500000 0.147275 F\n",
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"elements": [
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{
"id": "jvasp-117595",
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"updated_at": "2022-09-04T14:38:51.404273Z",
"structure_string": "Ba1 Pb1 F1\n1.0\n3.679704 -0.000000 -0.000000\n-0.000000 3.679704 0.000000\n-0.000000 -0.000000 8.265698\nBa Pb F\n1 1 1\ndirect\n0.000000 0.000000 0.002390 Ba\n0.000000 0.000000 0.573055 Pb\n0.000000 0.000000 0.289233 F\n",
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"formula_reduced": "BaPbF",
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},
{
"id": "jvasp-117593",
"created_at": "2022-09-04T14:38:53.458938Z",
"updated_at": "2022-09-04T14:38:53.458958Z",
"structure_string": "Ba1 Pb1 F1\n1.0\n5.598299 -0.000000 -0.000000\n-2.799150 4.848269 0.000000\n-0.000000 -0.000000 3.715341\nBa Pb F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333333 0.000000 Pb\n0.333333 0.666666 0.000000 F\n",
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"formula_full": "Ba1 Pb1 F1",
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"spacegroup": 187
},
{
"id": "jvasp-120855",
"created_at": "2022-09-04T14:38:52.391650Z",
"updated_at": "2022-09-04T14:38:52.391677Z",
"structure_string": "Ba1 Pb1 Cl2\n1.0\n4.322861 0.000000 -0.000000\n0.000000 4.322861 0.000000\n0.000000 -0.000000 6.983806\nBa Pb Cl\n1 1 2\ndirect\n0.500000 0.500000 0.548196 Ba\n0.000000 0.000000 0.884817 Pb\n0.000000 0.000000 0.450390 Cl\n0.500000 0.500000 0.126598 Cl\n",
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{
"id": "jvasp-66296",
"created_at": "2022-09-04T14:35:51.675194Z",
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"structure_string": "Ba1 Pb1 Cl1\n1.0\n-0.000000 4.033176 4.033176\n4.033176 -0.000000 4.033176\n4.033176 4.033176 0.000000\nBa Pb Cl\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "jvasp-64069",
"created_at": "2022-09-04T14:36:07.374447Z",
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"structure_string": "Ba1 Pb1 Br1\n1.0\n0.000000 4.100059 4.100059\n4.100059 -0.000000 4.100059\n4.100059 4.100059 -0.000000\nBa Pb Br\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Br\n",
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