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{
"id": "jvasp-17586",
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"structure_string": "Ca2 Pb2\n1.0\n4.563205 0.000000 0.000000\n0.000000 5.065384 0.000000\n0.000000 0.000000 5.065384\nCa Pb\n2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500001 0.000000 0.500000 Pb\n0.500001 0.500000 0.000000 Pb\n",
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{
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"updated_at": "2022-09-04T14:37:31.312139Z",
"structure_string": "Ca1 Pb3\n1.0\n4.922419 0.000000 -0.000000\n0.000000 4.922419 0.000000\n0.000000 0.000000 4.922419\nCa Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
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{
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"updated_at": "2022-09-04T14:38:48.789859Z",
"structure_string": "Ca1 Pb3 Se4\n1.0\n7.530061 0.001886 0.000000\n-2.500022 7.102936 0.000000\n0.000000 -0.000000 4.336282\nCa Pb Se\n1 3 4\ndirect\n0.500000 0.500001 -0.000000 Ca\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.255484 0.744517 -0.000000 Se\n0.744517 0.255484 -0.000000 Se\n0.739543 0.739543 0.500000 Se\n0.260458 0.260458 0.500000 Se\n",
"nsites": 8,
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"elements": [
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"density": 6.998124479779354,
"density_atomic": 0.03449036493469952,
"volume": 231.9488360052545,
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"formula_full": "Ca1 Pb3 Se4",
"formula_reduced": "CaPb3Se4",
"formula_anonymous": "AB3C4",
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"spacegroup": 65
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{
"id": "jvasp-91965",
"created_at": "2022-09-04T14:35:49.726652Z",
"updated_at": "2022-09-04T14:35:49.726676Z",
"structure_string": "Ca1 Pb1 F6\n1.0\n5.326751 0.000000 3.075401\n1.775584 5.022109 3.075401\n0.000000 0.000000 6.150802\nCa Pb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n0.240833 0.759167 0.759167 F\n0.240833 0.759167 0.240833 F\n0.759167 0.240833 0.240833 F\n0.759166 0.759167 0.240833 F\n0.240833 0.240833 0.759167 F\n0.759167 0.240833 0.759167 F\n",
"nsites": 8,
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"elements": [
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"Pb",
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"density": 3.6458501859761405,
"density_atomic": 0.04861941282557135,
"volume": 164.54332817019142,
"volume_molar": 12.386288541997075,
"formula_full": "Ca1 Pb1 F6",
"formula_reduced": "CaPbF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-12163",
"created_at": "2022-09-04T14:36:19.287955Z",
"updated_at": "2022-09-04T14:36:19.287968Z",
"structure_string": "Ca1 Pb1 I4\n1.0\n6.958083 0.000000 0.030985\n0.000000 4.523495 0.000000\n0.025634 0.000000 7.922571\nCa Pb I\n1 1 4\ndirect\n-0.000000 0.500001 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n0.256662 0.000000 0.656457 I\n0.265650 0.500001 0.177268 I\n0.734350 0.500001 0.822732 I\n0.743337 0.000000 0.343543 I\n",
"nsites": 6,
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"elements": [
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"density": 5.0270424271383005,
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"volume": 249.3581699625666,
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"formula_full": "Ca1 Pb1 I4",
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"spacegroup": 10
},
{
"id": "jvasp-52376",
"created_at": "2022-09-04T14:37:04.417774Z",
"updated_at": "2022-09-04T14:37:04.417788Z",
"structure_string": "Ca1 Pb1 I4\n1.0\n4.526581 0.001159 -0.020498\n-0.001811 7.920696 -0.025756\n-2.232994 -3.984685 6.980476\nCa Pb I\n1 1 4\ndirect\n0.500803 0.497214 -0.001205 Ca\n0.000801 0.997149 0.998721 Pb\n0.633146 0.951898 0.263172 I\n0.129828 0.469459 0.256602 I\n0.368495 0.042521 0.734357 I\n0.871737 0.524858 0.740911 I\n",
"nsites": 6,
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"elements": [
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"formula_full": "Ca1 Pb1 I4",
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{
"id": "jvasp-50021",
"created_at": "2022-09-04T14:37:13.660168Z",
"updated_at": "2022-09-04T14:37:13.660194Z",
"structure_string": "Ca1 Pb1 I4\n1.0\n5.313836 5.278118 0.000000\n-5.313836 5.278118 0.000000\n0.000000 0.000000 4.719897\nCa Pb I\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n0.206560 0.793441 0.500000 I\n0.306057 0.306057 0.000000 I\n0.693943 0.693943 0.000000 I\n0.793441 0.206560 0.500000 I\n",
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"volume": 264.75840678670835,
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"formula_full": "Ca1 Pb1 I4",
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"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-55520",
"created_at": "2022-09-04T14:37:00.051664Z",
"updated_at": "2022-09-04T14:37:00.051680Z",
"structure_string": "Ca4 Pb4 O12\n1.0\n5.712273 0.000000 0.000000\n0.000000 5.971596 0.000000\n0.000000 0.000000 8.253439\nCa Pb O\n4 4 12\ndirect\n0.980947 0.062135 0.250000 Ca\n0.480947 0.437865 0.750000 Ca\n0.519053 0.562136 0.250000 Ca\n0.019053 0.937865 0.750000 Ca\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.632004 0.063670 0.750000 O\n0.132004 0.436330 0.250000 O\n0.688965 0.305680 0.069307 O\n0.188965 0.194320 0.930693 O\n0.811034 0.805681 0.430693 O\n0.188965 0.194320 0.569307 O\n0.311034 0.694320 0.930693 O\n0.811034 0.805681 0.069307 O\n0.367995 0.936330 0.250000 O\n0.688965 0.305680 0.430693 O\n0.311034 0.694320 0.569307 O\n0.867995 0.563671 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Pb",
"O"
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"chemical_system": "Ca-O-Pb",
"density": 6.966316673858876,
"density_atomic": 0.07103880977066712,
"volume": 281.5362484896005,
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"formula_full": "Ca4 Pb4 O12",
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{
"id": "jvasp-106839",
"created_at": "2022-09-04T14:36:48.735276Z",
"updated_at": "2022-09-04T14:36:48.735305Z",
"structure_string": "Ca1 Pb1 Se2\n1.0\n4.300030 -0.000000 0.000000\n0.000000 4.300030 0.000000\n0.000000 -0.000000 6.082687\nCa Pb Se\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Pb\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n",
"nsites": 4,
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"density": 5.982434469946958,
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"volume": 112.4704519687204,
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"formula_full": "Ca1 Pb1 Se2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-14862",
"created_at": "2022-09-04T14:35:58.661651Z",
"updated_at": "2022-09-04T14:35:58.661666Z",
"structure_string": "Ca1 Pd1\n1.0\n3.508722 -0.000000 0.000000\n-0.000000 3.508722 -0.000000\n0.000000 -0.000000 3.508722\nCa Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Pd\n",
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{
"id": "jvasp-78527",
"created_at": "2022-09-04T14:37:09.396738Z",
"updated_at": "2022-09-04T14:37:09.396758Z",
"structure_string": "Ca1 Pd2\n1.0\n3.816298 0.000000 0.000000\n0.000000 3.816298 0.000000\n-1.908147 -1.908147 4.525492\nCa Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
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{
"id": "jvasp-19856",
"created_at": "2022-09-04T14:37:02.066556Z",
"updated_at": "2022-09-04T14:37:02.066584Z",
"structure_string": "Ca2 Pd4\n1.0\n4.716196 -0.000000 2.722898\n1.572066 4.446473 2.722898\n-0.000000 -0.000000 5.445795\nCa Pd\n2 4\ndirect\n0.875002 0.874999 0.875001 Ca\n0.125000 0.125000 0.125000 Ca\n0.500001 0.500000 0.500001 Pd\n0.500001 0.500000 0.000000 Pd\n0.000001 0.500000 0.500001 Pd\n0.500000 0.000000 0.500000 Pd\n",
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"formula_full": "Ca2 Pd4",
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