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{
"id": "jvasp-63890",
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{
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{
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"created_at": "2022-09-04T14:38:40.570929Z",
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"structure_string": "Ba4 Pd3 Br1 O6\n1.0\n6.656639 -0.000000 -2.353477\n-3.328319 5.764818 -2.353477\n-0.000000 -0.000000 7.060432\nBa Pd Br O\n4 3 1 6\ndirect\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Br\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.249999 O\n",
"nsites": 14,
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"elements": [
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"formula_full": "Ba4 Pd3 Br1 O6",
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"formula_anonymous": "AB3C4D6",
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"spacegroup": 229
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{
"id": "jvasp-64823",
"created_at": "2022-09-04T14:36:05.468980Z",
"updated_at": "2022-09-04T14:36:05.469012Z",
"structure_string": "Ba4 Pd1 Br1\n1.0\n0.000000 4.955775 4.955775\n4.955775 -0.000000 4.955775\n4.955775 4.955775 -0.000000\nBa Pd Br\n4 1 1\ndirect\n0.125025 0.624992 0.624992 Ba\n0.624992 0.624992 0.624992 Ba\n0.624992 0.125025 0.624992 Ba\n0.624992 0.624992 0.125025 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Br\n",
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"density": 5.018165416525783,
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"volume": 243.42475252376224,
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"formula_full": "Ba4 Pd1 Br1",
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"spacegroup": 216
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{
"id": "jvasp-64247",
"created_at": "2022-09-04T14:35:50.492109Z",
"updated_at": "2022-09-04T14:35:50.492131Z",
"structure_string": "Ba4 Pd1 Cl1\n1.0\n-0.000000 4.928248 4.928248\n4.928248 -0.000000 4.928248\n4.928248 4.928248 0.000000\nBa Pd Cl\n4 1 1\ndirect\n0.125261 0.624913 0.624913 Ba\n0.624913 0.624913 0.624913 Ba\n0.624913 0.125261 0.624913 Ba\n0.624913 0.624913 0.125261 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Cl\n",
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"elements": [
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"volume": 239.39091167637278,
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"spacegroup": 216
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{
"id": "jvasp-42403",
"created_at": "2022-09-04T14:35:55.182723Z",
"updated_at": "2022-09-04T14:35:55.182752Z",
"structure_string": "Ba8 Pd2 O12\n1.0\n5.152585 2.974846 4.269946\n-5.152585 2.974846 4.269946\n-0.000000 -5.949693 4.269946\nBa Pd O\n8 2 12\ndirect\n0.118730 0.750001 0.381271 Ba\n0.250001 0.618730 0.881271 Ba\n0.618730 0.881272 0.250000 Ba\n0.750001 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.381272 0.118730 0.750000 Ba\n0.750001 0.381271 0.118729 Ba\n0.881272 0.250001 0.618729 Ba\n0.000000 0.000000 0.000000 Pd\n0.500001 0.500001 0.500000 Pd\n0.561474 0.227866 0.426707 O\n0.926708 0.727866 0.061473 O\n0.772136 0.573293 0.438526 O\n0.573294 0.438528 0.772134 O\n0.426708 0.561474 0.227865 O\n0.061474 0.926709 0.727865 O\n0.227866 0.426708 0.561473 O\n0.438528 0.772136 0.573292 O\n0.272135 0.938528 0.073292 O\n0.727867 0.061474 0.926707 O\n0.073293 0.272135 0.938527 O\n0.938528 0.073293 0.272134 O\n",
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"spacegroup": 167
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{
"id": "jvasp-63929",
"created_at": "2022-09-04T14:36:01.196095Z",
"updated_at": "2022-09-04T14:36:01.196121Z",
"structure_string": "Ba4 Pd1 Pb1\n1.0\n0.000000 4.897127 4.897127\n4.897127 -0.000000 4.897127\n4.897127 4.897127 -0.000000\nBa Pd Pb\n4 1 1\ndirect\n0.125013 0.624996 0.624996 Ba\n0.624996 0.624996 0.624996 Ba\n0.624996 0.125013 0.624996 Ba\n0.624996 0.624996 0.125013 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pb\n",
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"volume": 234.8843582439644,
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"formula_full": "Ba4 Pd1 Pb1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-66201",
"created_at": "2022-09-04T14:35:45.034668Z",
"updated_at": "2022-09-04T14:35:45.034693Z",
"structure_string": "Ba4 Pd1 Rh1\n1.0\n-0.000000 4.719935 4.719935\n4.719935 -0.000000 4.719935\n4.719935 4.719935 -0.000000\nBa Pd Rh\n4 1 1\ndirect\n0.124469 0.625176 0.625176 Ba\n0.625176 0.625176 0.625176 Ba\n0.625176 0.124469 0.625176 Ba\n0.625176 0.625176 0.124469 Ba\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Rh\n",
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"volume": 210.2994075436515,
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"formula_full": "Ba4 Pd1 Rh1",
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{
"id": "jvasp-66377",
"created_at": "2022-09-04T14:35:49.966853Z",
"updated_at": "2022-09-04T14:35:49.966881Z",
"structure_string": "Ba4 Pd1 Ru1\n1.0\n0.000000 4.723041 4.723041\n4.723041 0.000000 4.723041\n4.723041 4.723041 -0.000000\nBa Pd Ru\n4 1 1\ndirect\n0.124458 0.625181 0.625181 Ba\n0.625181 0.625181 0.625181 Ba\n0.625181 0.124458 0.625181 Ba\n0.625181 0.625181 0.124458 Ba\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Ba4 Pd1 Se1\n1.0\n-0.000000 4.836704 4.836704\n4.836704 0.000000 4.836704\n4.836704 4.836704 0.000000\nBa Pd Se\n4 1 1\ndirect\n0.123777 0.625407 0.625407 Ba\n0.625407 0.625407 0.625407 Ba\n0.625407 0.123777 0.625407 Ba\n0.625407 0.625407 0.123777 Ba\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Se\n",
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{
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"created_at": "2022-09-04T14:36:13.387054Z",
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{
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"structure_string": "Ba4 P1 Ir1\n1.0\n0.000000 4.683652 4.683652\n4.683652 -0.000000 4.683652\n4.683652 4.683652 0.000000\nBa P Ir\n4 1 1\ndirect\n0.125345 0.624885 0.624885 Ba\n0.624885 0.624885 0.624885 Ba\n0.624885 0.125345 0.624885 Ba\n0.624885 0.624885 0.125345 Ba\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 Ir\n",
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