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{
"id": "jvasp-117855",
"created_at": "2022-09-04T14:38:52.982970Z",
"updated_at": "2022-09-04T14:38:52.982998Z",
"structure_string": "Pb1 Se1 Br1\n1.0\n5.588370 -0.000000 -0.000000\n-2.794185 4.839670 0.000000\n-0.000000 -0.000000 3.131506\nPb Se Br\n1 1 1\ndirect\n0.333334 0.666666 0.000000 Pb\n0.666667 0.333333 0.000000 Se\n0.000000 0.000000 0.000000 Br\n",
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"density": 7.177149093126187,
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"volume": 84.69429365178368,
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"formula_full": "Pb1 Se1 Br1",
"formula_reduced": "PbSeBr",
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{
"id": "jvasp-117856",
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"structure_string": "Pb1 Se1 Br2\n1.0\n4.630063 0.000000 -0.000000\n0.000000 4.630063 0.000000\n0.000000 -0.000000 5.748728\nPb Se Br\n1 1 2\ndirect\n0.500000 0.500000 0.752351 Pb\n0.000000 0.000000 0.752650 Se\n0.000000 0.000000 0.252753 Br\n0.500000 0.500000 0.252246 Br\n",
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"formula_full": "Pb1 Se1 Br2",
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},
{
"id": "jvasp-117857",
"created_at": "2022-09-04T14:38:51.704523Z",
"updated_at": "2022-09-04T14:38:51.704544Z",
"structure_string": "Pb1 Se1 Br1\n1.0\n3.062982 -0.000000 -0.000000\n0.000000 3.062982 -0.000000\n-0.000000 0.000000 9.707745\nPb Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.347042 Pb\n0.000000 0.000000 0.652670 Se\n0.000000 0.000000 0.028592 Br\n",
"nsites": 3,
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"elements": [
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"density": 6.674194661624989,
"density_atomic": 0.03293927268934073,
"volume": 91.07669219942464,
"volume_molar": 18.282555346004305,
"formula_full": "Pb1 Se1 Br1",
"formula_reduced": "PbSeBr",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-117858",
"created_at": "2022-09-04T14:38:53.003326Z",
"updated_at": "2022-09-04T14:38:53.003366Z",
"structure_string": "Pb2 Br2\n1.0\n6.065762 -0.075422 -1.430957\n-2.287997 -3.023995 0.721456\n1.894125 -3.787432 -6.779521\nPb Br\n2 2\ndirect\n0.174097 0.376168 0.616685 Pb\n0.674233 0.376481 0.116552 Pb\n0.039502 0.144026 0.251337 Br\n0.539488 0.144151 0.751314 Br\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Br-Pb",
"density": 7.854123439909183,
"density_atomic": 0.0329487829621976,
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"formula_full": "Pb2 Br2",
"formula_reduced": "PbBr",
"formula_anonymous": "AB",
"energy_above_hull": 2.520500000002812e-05,
"spacegroup": 38
},
{
"id": "jvasp-117861",
"created_at": "2022-09-04T14:38:48.491777Z",
"updated_at": "2022-09-04T14:38:48.491800Z",
"structure_string": "Pb1 Br2\n1.0\n4.229494 0.000000 0.000000\n0.000000 4.311977 0.000000\n0.000000 0.000000 7.817159\nPb Br\n1 2\ndirect\n0.466445 0.000000 0.000000 Pb\n-0.033223 0.000000 0.737941 Br\n-0.033223 0.000000 0.262060 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-Pb",
"density": 4.2747511135461425,
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"volume": 142.5652875610753,
"volume_molar": 28.618274306089088,
"formula_full": "Pb1 Br2",
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"spacegroup": 47
},
{
"id": "jvasp-117863",
"created_at": "2022-09-04T14:38:26.044453Z",
"updated_at": "2022-09-04T14:38:26.044479Z",
"structure_string": "Pb1 Br2\n1.0\n5.570105 -0.000000 0.000000\n-2.785052 4.823852 -0.000000\n-0.000000 0.000000 3.549395\nPb Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.333334 0.666667 0.000000 Br\n0.666667 0.333334 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"density": 6.390177747750127,
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"volume": 95.3699796487356,
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"formula_full": "Pb1 Br2",
"formula_reduced": "PbBr2",
"formula_anonymous": "AB2",
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"spacegroup": 191
},
{
"id": "jvasp-117864",
"created_at": "2022-09-04T14:38:48.546692Z",
"updated_at": "2022-09-04T14:38:48.546718Z",
"structure_string": "Pb1 Br1\n1.0\n3.483940 -0.318547 -0.017561\n-0.666519 -3.902780 0.261654\n-0.055192 -0.313011 -4.800790\nPb Br\n1 1\ndirect\n0.966946 0.481741 0.491578 Pb\n0.968339 0.981636 0.991629 Br\n",
"nsites": 2,
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"elements": [
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"density": 7.159881411016936,
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"volume": 66.58593638765487,
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"formula_full": "Pb1 Br1",
"formula_reduced": "PbBr",
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"energy_above_hull": 0.012880205,
"spacegroup": 10
},
{
"id": "jvasp-117865",
"created_at": "2022-09-04T14:38:53.566314Z",
"updated_at": "2022-09-04T14:38:53.566338Z",
"structure_string": "Pb2 Br1\n1.0\n5.758778 0.000000 1.645019\n0.000000 3.420564 0.000000\n1.695310 0.000000 6.089804\nPb Br\n2 1\ndirect\n-0.098277 0.000000 0.038846 Pb\n0.031415 0.000000 0.474714 Pb\n0.466863 0.000000 -0.113560 Br\n",
"nsites": 3,
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"elements": [
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"density": 7.433585800804014,
"density_atomic": 0.027169171234371545,
"volume": 110.41926800493344,
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"formula_full": "Pb2 Br1",
"formula_reduced": "Pb2Br",
"formula_anonymous": "AB2",
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"spacegroup": 38
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{
"id": "jvasp-117866",
"created_at": "2022-09-04T14:38:53.596075Z",
"updated_at": "2022-09-04T14:38:53.596103Z",
"structure_string": "Pb1 Br1\n1.0\n4.391408 -0.000000 -0.000000\n0.000000 4.391408 0.000000\n0.000000 0.000000 3.560167\nPb Br\n1 1\ndirect\n0.500001 0.500001 0.000000 Pb\n0.000000 0.000000 0.000000 Br\n",
"nsites": 2,
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"elements": [
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"density": 6.944010885447633,
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"volume": 68.655913137497,
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"formula_full": "Pb1 Br1",
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"spacegroup": 123
},
{
"id": "jvasp-117868",
"created_at": "2022-09-04T14:38:53.163267Z",
"updated_at": "2022-09-04T14:38:53.163301Z",
"structure_string": "Pb2 Br2\n1.0\n3.929330 0.000000 0.000000\n0.000000 3.929330 0.000000\n-0.000000 0.000000 7.953610\nPb Br\n2 2\ndirect\n0.000000 0.000000 0.634681 Pb\n0.500000 0.500000 0.365319 Pb\n0.000000 0.000000 0.164221 Br\n0.500000 0.500000 0.835779 Br\n",
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"formula_full": "Pb2 Br2",
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"spacegroup": 129
},
{
"id": "jvasp-117869",
"created_at": "2022-09-04T14:38:48.630501Z",
"updated_at": "2022-09-04T14:38:48.630526Z",
"structure_string": "Pb2 Br1\n1.0\n5.482973 0.000000 0.000000\n0.000000 3.378082 0.000000\n0.000000 0.000000 6.448862\nPb Br\n2 1\ndirect\n-0.033334 0.000000 0.756386 Pb\n-0.033334 0.000000 0.243613 Pb\n0.466668 0.000000 0.000000 Br\n",
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},
{
"id": "jvasp-11787",
"created_at": "2022-09-04T14:36:36.365993Z",
"updated_at": "2022-09-04T14:36:36.366010Z",
"structure_string": "Y2 V2 O8\n1.0\n5.740801 0.045673 -1.655375\n-3.239448 4.739710 -1.655375\n-0.023874 -0.045673 5.974654\nY V O\n2 2 8\ndirect\n0.125000 0.875000 0.250001 Y\n0.875000 0.125000 0.750000 Y\n0.625000 0.375000 0.250001 V\n0.375000 0.625000 0.750000 V\n0.734813 0.799561 0.935252 O\n0.799561 0.734812 0.435252 O\n0.799561 0.364309 0.064749 O\n0.364310 0.799561 0.564749 O\n0.200440 0.635691 0.935252 O\n0.635690 0.200439 0.435252 O\n0.265187 0.200439 0.064749 O\n0.200439 0.265188 0.564749 O\n",
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"volume": 162.58824484205053,
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"formula_full": "Y2 V2 O8",
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}