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{
"id": "jvasp-65527",
"created_at": "2022-09-04T14:36:19.904342Z",
"updated_at": "2022-09-04T14:36:19.904364Z",
"structure_string": "Ba1 P2 Br1\n1.0\n-2.121309 2.121309 6.128045\n2.121309 -2.121309 6.128045\n2.121309 2.121309 -6.128045\nBa P Br\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.750000 0.250000 0.500000 Br\n",
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"formula_full": "Ba1 P2 Br1",
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{
"id": "jvasp-65746",
"created_at": "2022-09-04T14:35:48.787313Z",
"updated_at": "2022-09-04T14:35:48.787331Z",
"structure_string": "Ba1 P2 Br1\n1.0\n4.236272 0.000000 0.000000\n0.000000 4.236272 0.000000\n0.000000 -0.000000 6.167537\nBa P Br\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 P\n0.500000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 Br\n",
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"volume": 110.68262182663324,
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"formula_full": "Ba1 P2 Br1",
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"formula_anonymous": "ABC2",
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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",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ba-Br-P",
"density": 4.72744586218874,
"density_atomic": 0.025873939790193676,
"volume": 231.8935596454477,
"volume_molar": 23.274927625372364,
"formula_full": "Ba4 P1 Br1",
"formula_reduced": "Ba4PBr",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64069",
"created_at": "2022-09-04T14:36:07.374447Z",
"updated_at": "2022-09-04T14:36:07.374477Z",
"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",
"nsites": 3,
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"elements": [
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"Pb",
"Br"
],
"chemical_system": "Ba-Br-Pb",
"density": 5.112765567821912,
"density_atomic": 0.021763109150565233,
"volume": 137.847950825633,
"volume_molar": 27.671325444984003,
"formula_full": "Ba1 Pb1 Br1",
"formula_reduced": "BaPbBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0054541541666666,
"spacegroup": 216
},
{
"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",
"nsites": 6,
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"elements": [
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"density_atomic": 0.023345259279215103,
"volume": 257.0114954920187,
"volume_molar": 25.795990046517367,
"formula_full": "Ba4 Pb1 Br1",
"formula_reduced": "Ba4PbBr",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-69111",
"created_at": "2022-09-04T14:36:12.474186Z",
"updated_at": "2022-09-04T14:36:12.474206Z",
"structure_string": "Ba2 Pb1 Br1\n1.0\n-0.000000 4.240894 4.240894\n4.240894 -0.000000 4.240894\n4.240894 4.240894 -0.000000\nBa Pb Br\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.1149951252371,
"density_atomic": 0.02622151275361825,
"volume": 152.54650018039285,
"volume_molar": 22.966412413292282,
"formula_full": "Ba2 Pb1 Br1",
"formula_reduced": "Ba2PbBr",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-66536",
"created_at": "2022-09-04T14:36:01.340127Z",
"updated_at": "2022-09-04T14:36:01.340165Z",
"structure_string": "Ba2 Pd1 Br1\n1.0\n-0.000000 3.996902 3.996902\n3.996902 0.000000 3.996902\n3.996902 3.996902 0.000000\nBa Pd Br\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"Br"
],
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"density": 5.9941664887140105,
"density_atomic": 0.03132272199227323,
"volume": 127.70282228302925,
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"formula_full": "Ba2 Pd1 Br1",
"formula_reduced": "Ba2PdBr",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"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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"Br"
],
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"density": 5.018165416525783,
"density_atomic": 0.02464827400580104,
"volume": 243.42475252376224,
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"formula_full": "Ba4 Pd1 Br1",
"formula_reduced": "Ba4PdBr",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-65627",
"created_at": "2022-09-04T14:36:11.976303Z",
"updated_at": "2022-09-04T14:36:11.976327Z",
"structure_string": "Ba1 Pt1 Br2\n1.0\n5.030458 0.000000 0.000000\n0.000000 5.030458 0.000000\n0.000000 0.000000 4.225232\nBa Pt Br\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Br-Pt",
"density": 7.644372759292055,
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"formula_full": "Ba1 Pt1 Br2",
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"spacegroup": 123
},
{
"id": "jvasp-64089",
"created_at": "2022-09-04T14:36:19.969337Z",
"updated_at": "2022-09-04T14:36:19.969369Z",
"structure_string": "Ba4 Pt1 Br1\n1.0\n-0.000000 4.862378 4.862378\n4.862378 -0.000000 4.862378\n4.862378 4.862378 -0.000000\nBa Pt Br\n4 1 1\ndirect\n0.124283 0.625239 0.625239 Ba\n0.625239 0.625239 0.625239 Ba\n0.625239 0.124283 0.625239 Ba\n0.625239 0.625239 0.124283 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
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],
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"volume": 229.919681376112,
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"formula_full": "Ba4 Pt1 Br1",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-66359",
"created_at": "2022-09-04T14:36:16.443067Z",
"updated_at": "2022-09-04T14:36:16.443086Z",
"structure_string": "Ba4 Re1 Br1\n1.0\n-0.000000 4.809468 4.809468\n4.809468 -0.000000 4.809468\n4.809468 4.809468 0.000000\nBa Re Br\n4 1 1\ndirect\n0.121824 0.626059 0.626059 Ba\n0.626059 0.626059 0.626059 Ba\n0.626059 0.121824 0.626059 Ba\n0.626059 0.626059 0.121824 Ba\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
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"formula_full": "Ba4 Re1 Br1",
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"spacegroup": 216
},
{
"id": "jvasp-69097",
"created_at": "2022-09-04T14:36:08.873058Z",
"updated_at": "2022-09-04T14:36:08.873085Z",
"structure_string": "Ba1 Re1 Br2\n1.0\n4.190372 0.000000 -0.000000\n-0.000000 4.190372 0.000000\n-0.000000 -0.000000 7.214516\nBa Re Br\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.739760 Br\n0.000000 0.000000 0.260241 Br\n",
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"formula_full": "Ba1 Re1 Br2",
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]
}