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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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{
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"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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{
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"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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"volume": 243.42475252376224,
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"formula_full": "Ba4 Pd1 Br1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"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"
],
"chemical_system": "Ba-Pb-W",
"density": 6.538962666851239,
"density_atomic": 0.025125945044454732,
"volume": 238.79698810867984,
"volume_molar": 23.967817924241935,
"formula_full": "Ba4 Pb1 W1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"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",
"nsites": 6,
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"elements": [
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"Cl"
],
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"density": 5.175612717759456,
"density_atomic": 0.023613487267452327,
"volume": 254.09207594128233,
"volume_molar": 25.502970788650195,
"formula_full": "Ba4 Pb1 Cl1",
"formula_reduced": "Ba4PbCl",
"formula_anonymous": "ABC4",
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"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",
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"elements": [
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{
"id": "jvasp-97365",
"created_at": "2022-09-04T14:35:50.947178Z",
"updated_at": "2022-09-04T14:35:50.947213Z",
"structure_string": "Ba4 P8 O24\n1.0\n4.525297 0.000000 0.000000\n0.000000 8.341554 0.000000\n0.000000 0.000000 13.408909\nBa P O\n4 8 24\ndirect\n0.738010 0.805324 0.871878 Ba\n0.261991 0.694676 0.371878 Ba\n0.238010 0.194676 0.628122 Ba\n0.761991 0.305324 0.128122 Ba\n0.291857 0.780219 0.644271 P\n0.791858 0.219780 0.855729 P\n0.208143 0.280220 0.355729 P\n0.708143 0.719780 0.144271 P\n0.788220 0.571503 0.595991 P\n0.711781 0.071503 0.404009 P\n0.211781 0.928496 0.095991 P\n0.288219 0.428497 0.904009 P\n0.378628 0.109266 0.365260 O\n0.727174 0.631257 0.047398 O\n0.227174 0.368742 0.452602 O\n0.772827 0.131258 0.952602 O\n0.272827 0.868742 0.547398 O\n0.878629 0.890734 0.134740 O\n0.780577 0.908157 0.365401 O\n0.380916 0.792297 0.164987 O\n0.280576 0.091842 0.134599 O\n0.719425 0.408158 0.634599 O\n0.219424 0.591842 0.865401 O\n0.751684 0.614902 0.488652 O\n0.251684 0.385097 0.011348 O\n0.748317 0.114903 0.511348 O\n0.121372 0.609265 0.634740 O\n0.248317 0.885097 0.988652 O\n0.287083 0.371944 0.263159 O\n0.712918 0.128055 0.763159 O\n0.212917 0.871944 0.736841 O\n0.619084 0.707702 0.664987 O\n0.119084 0.292298 0.835013 O\n0.880917 0.207702 0.335013 O\n0.787084 0.628055 0.236841 O\n0.621372 0.390734 0.865260 O\n",
"nsites": 36,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.8747374044522562,
"density_atomic": 0.07112380851675432,
"volume": 506.1596215213875,
"volume_molar": 8.467123577305893,
"formula_full": "Ba4 P8 O24",
"formula_reduced": "Ba(PO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 19
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{
"id": "jvasp-23550",
"created_at": "2022-09-04T14:37:40.325074Z",
"updated_at": "2022-09-04T14:37:40.325100Z",
"structure_string": "Ba4 P4 Pt4\n1.0\n6.613543 -0.000000 -0.000000\n0.000000 6.613543 0.000000\n0.000000 0.000000 6.613543\nBa P Pt\n4 4 4\ndirect\n0.640125 0.359875 0.859875 Ba\n0.359875 0.859875 0.640125 Ba\n0.140125 0.140125 0.140125 Ba\n0.859875 0.640125 0.359875 Ba\n0.582103 0.917896 0.082104 P\n0.082104 0.582103 0.917896 P\n0.917896 0.082104 0.582103 P\n0.417896 0.417896 0.417896 P\n0.151595 0.348405 0.651595 Pt\n0.651595 0.151595 0.348405 Pt\n0.848404 0.848404 0.848404 Pt\n0.348405 0.651595 0.151595 Pt\n",
"nsites": 12,
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"elements": [
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"P",
"Pt"
],
"chemical_system": "Ba-P-Pt",
"density": 8.343980027585477,
"density_atomic": 0.04148381618884169,
"volume": 289.2694332983704,
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"formula_full": "Ba4 P4 Pt4",
"formula_reduced": "BaPPt",
"formula_anonymous": "ABC",
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"spacegroup": 198
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{
"id": "jvasp-22383",
"created_at": "2022-09-04T14:38:33.850769Z",
"updated_at": "2022-09-04T14:38:33.850792Z",
"structure_string": "Ba4 P4 Ir4\n1.0\n6.549196 0.000000 -0.000000\n-0.000000 6.549196 -0.000000\n0.000000 0.000000 6.549196\nBa P Ir\n4 4 4\ndirect\n0.626162 0.373838 0.873839 Ba\n0.373838 0.873839 0.626162 Ba\n0.126162 0.126162 0.126162 Ba\n0.873839 0.626162 0.373838 Ba\n0.155452 0.344549 0.655452 P\n0.655452 0.155452 0.344549 P\n0.344549 0.655452 0.155452 P\n0.844549 0.844549 0.844549 P\n0.595688 0.904313 0.095688 Ir\n0.095688 0.595688 0.904313 Ir\n0.404313 0.404313 0.404313 Ir\n0.904313 0.095688 0.595688 Ir\n",
"nsites": 12,
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"elements": [
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"density": 8.524556459394153,
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"formula_full": "Ba4 P4 Ir4",
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"spacegroup": 198
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{
"id": "jvasp-66666",
"created_at": "2022-09-04T14:36:21.124655Z",
"updated_at": "2022-09-04T14:36:21.124678Z",
"structure_string": "Ba4 P1 W1\n1.0\n-0.000000 4.812098 4.812098\n4.812098 -0.000000 4.812098\n4.812098 4.812098 0.000000\nBa P W\n4 1 1\ndirect\n0.126263 0.624579 0.624579 Ba\n0.624579 0.624579 0.624579 Ba\n0.624579 0.126263 0.624579 Ba\n0.624579 0.624579 0.126263 Ba\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 W\n",
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"spacegroup": 216
},
{
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"created_at": "2022-09-04T14:35:57.723613Z",
"updated_at": "2022-09-04T14:35:57.723645Z",
"structure_string": "Ba4 P1 Se1\n1.0\n0.000000 4.781187 4.781187\n4.781187 -0.000000 4.781187\n4.781187 4.781187 0.000000\nBa P Se\n4 1 1\ndirect\n0.125637 0.624788 0.624788 Ba\n0.624788 0.624788 0.624788 Ba\n0.624788 0.125637 0.624788 Ba\n0.624788 0.624788 0.125637 Ba\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Se\n",
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"formula_full": "Ba4 P1 Se1",
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{
"id": "jvasp-66595",
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"updated_at": "2022-09-04T14:36:15.336703Z",
"structure_string": "Ba4 P1 Ru1\n1.0\n-0.000000 4.739347 4.739347\n4.739347 -0.000000 4.739347\n4.739347 4.739347 0.000000\nBa P Ru\n4 1 1\ndirect\n0.125677 0.624775 0.624775 Ba\n0.624775 0.624775 0.624775 Ba\n0.624775 0.125677 0.624775 Ba\n0.624775 0.624775 0.125677 Ba\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Ru\n",
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