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"results": [
{
"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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{
"id": "jvasp-63929",
"created_at": "2022-09-04T14:36:01.196095Z",
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"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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{
"id": "jvasp-42403",
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"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",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ba-O-Pd",
"density": 6.357324870544438,
"density_atomic": 0.05602209501882277,
"volume": 392.7022006693655,
"volume_molar": 10.749581496330388,
"formula_full": "Ba8 Pd2 O12",
"formula_reduced": "Ba4PdO6",
"formula_anonymous": "AB4C6",
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"spacegroup": 167
},
{
"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",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Pd",
"Cl"
],
"chemical_system": "Ba-Cl-Pd",
"density": 4.794388577889077,
"density_atomic": 0.02506360812941498,
"volume": 239.39091167637278,
"volume_molar": 24.027429446330743,
"formula_full": "Ba4 Pd1 Cl1",
"formula_reduced": "Ba4PdCl",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.1689839412499999,
"spacegroup": 216
},
{
"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",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ba-Br-Pd",
"density": 5.018165416525783,
"density_atomic": 0.02464827400580104,
"volume": 243.42475252376224,
"volume_molar": 24.432302069437693,
"formula_full": "Ba4 Pd1 Br1",
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"spacegroup": 216
},
{
"id": "jvasp-111635",
"created_at": "2022-09-04T14:38:40.570929Z",
"updated_at": "2022-09-04T14:38:40.570946Z",
"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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"Br",
"O"
],
"chemical_system": "Ba-Br-O-Pd",
"density": 6.401363983247048,
"density_atomic": 0.0516721051273567,
"volume": 270.93922272944127,
"volume_molar": 11.654529547726336,
"formula_full": "Ba4 Pd3 Br1 O6",
"formula_reduced": "Ba4Pd3BrO6",
"formula_anonymous": "AB3C4D6",
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"spacegroup": 229
},
{
"id": "jvasp-101663",
"created_at": "2022-09-04T14:36:40.651595Z",
"updated_at": "2022-09-04T14:36:40.651623Z",
"structure_string": "Ba8 Pd2\n1.0\n8.018339 -0.000000 4.629390\n2.672780 7.559763 4.629390\n-0.000000 -0.000000 9.258781\nBa Pd\n8 2\ndirect\n0.380813 0.380813 0.380813 Ba\n0.380813 0.380813 0.857560 Ba\n0.380813 0.857560 0.380813 Ba\n0.869187 0.869186 0.392440 Ba\n0.869187 0.869186 0.869187 Ba\n0.857560 0.380813 0.380813 Ba\n0.869187 0.392440 0.869187 Ba\n0.392440 0.869186 0.869187 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ba",
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],
"chemical_system": "Ba-Pd",
"density": 3.8802205923851734,
"density_atomic": 0.01781778008203807,
"volume": 561.2371436821641,
"volume_molar": 33.798490789943365,
"formula_full": "Ba8 Pd2",
"formula_reduced": "Ba4Pd",
"formula_anonymous": "AB4",
"energy_above_hull": 0.127473916,
"spacegroup": 227
},
{
"id": "jvasp-63890",
"created_at": "2022-09-04T14:36:07.671001Z",
"updated_at": "2022-09-04T14:36:07.671025Z",
"structure_string": "Ba4 P1 Cl1\n1.0\n-0.000000 4.851225 4.851225\n4.851225 -0.000000 4.851225\n4.851225 4.851225 0.000000\nBa P Cl\n4 1 1\ndirect\n0.122023 0.625993 0.625993 Ba\n0.625993 0.625993 0.625993 Ba\n0.625993 0.122023 0.625993 Ba\n0.625993 0.625993 0.122023 Ba\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
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"P",
"Cl"
],
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"density": 4.477736380463053,
"density_atomic": 0.02627646880717137,
"volume": 228.34118404686407,
"volume_molar": 22.918379193921364,
"formula_full": "Ba4 P1 Cl1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66495",
"created_at": "2022-09-04T14:35:58.678610Z",
"updated_at": "2022-09-04T14:35:58.678645Z",
"structure_string": "Ba4 Pb1 W1\n1.0\n-0.000000 4.924169 4.924169\n4.924169 0.000000 4.924169\n4.924169 4.924169 -0.000000\nBa Pb W\n4 1 1\ndirect\n0.125305 0.624898 0.624898 Ba\n0.624898 0.624898 0.624898 Ba\n0.624898 0.125305 0.624898 Ba\n0.624898 0.624898 0.125305 Ba\n0.250000 0.250000 0.250000 Pb\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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"Pb",
"W"
],
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"density": 6.538962666851239,
"density_atomic": 0.025125945044454732,
"volume": 238.79698810867984,
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"formula_full": "Ba4 Pb1 W1",
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},
{
"id": "jvasp-63940",
"created_at": "2022-09-04T14:36:07.038160Z",
"updated_at": "2022-09-04T14:36:07.038190Z",
"structure_string": "Ba4 P1 Br1\n1.0\n0.000000 4.876253 4.876253\n4.876253 0.000000 4.876253\n4.876253 4.876253 0.000000\nBa P Br\n4 1 1\ndirect\n0.121961 0.626013 0.626013 Ba\n0.626013 0.626013 0.626013 Ba\n0.626013 0.121961 0.626013 Ba\n0.626013 0.626013 0.121961 Ba\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 Br\n",
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"volume": 231.8935596454477,
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"formula_full": "Ba4 P1 Br1",
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"spacegroup": 216
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{
"id": "jvasp-64453",
"created_at": "2022-09-04T14:37:51.621782Z",
"updated_at": "2022-09-04T14:37:51.621804Z",
"structure_string": "Ba4 Pb1 Cl1\n1.0\n0.000000 5.027133 5.027133\n5.027133 0.000000 5.027133\n5.027133 5.027133 0.000000\nBa Pb Cl\n4 1 1\ndirect\n0.122669 0.625777 0.625777 Ba\n0.625777 0.625777 0.625777 Ba\n0.625777 0.122669 0.625777 Ba\n0.625777 0.625777 0.122669 Ba\n0.000000 0.000000 0.000000 Pb\n0.250000 0.250000 0.250000 Cl\n",
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"formula_full": "Ba4 Pb1 Cl1",
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{
"id": "jvasp-64859",
"created_at": "2022-09-04T14:35:43.272833Z",
"updated_at": "2022-09-04T14:35:43.272861Z",
"structure_string": "Ba4 Pb1 Br1\n1.0\n-0.000000 5.046313 5.046313\n5.046313 -0.000000 5.046313\n5.046313 5.046313 -0.000000\nBa Pb Br\n4 1 1\ndirect\n0.122584 0.625805 0.625805 Ba\n0.625805 0.625805 0.625805 Ba\n0.625805 0.122584 0.625805 Ba\n0.625805 0.625805 0.122584 Ba\n0.000000 0.000000 0.000000 Pb\n0.250000 0.250000 0.250000 Br\n",
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}