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"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
"nsites": 57,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Pb-Si",
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"density_atomic": 0.06702778144535189,
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"volume_molar": 8.984544363757413,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
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"spacegroup": 174
},
{
"id": "jvasp-97524",
"created_at": "2022-09-04T14:36:19.944902Z",
"updated_at": "2022-09-04T14:36:19.944923Z",
"structure_string": "Al6 Bi10 Cl24\n1.0\n10.304841 0.010848 6.344566\n3.549737 9.674152 6.344566\n0.015518 0.010848 12.101364\nAl Bi Cl\n6 10 24\ndirect\n0.750000 0.224874 0.275126 Al\n0.250000 0.775126 0.724874 Al\n0.775126 0.724874 0.250000 Al\n0.224874 0.275126 0.750000 Al\n0.724874 0.250000 0.775126 Al\n0.275126 0.750000 0.224874 Al\n0.087967 0.250000 0.412033 Bi\n0.912033 0.750000 0.587967 Bi\n0.829412 0.829412 0.829412 Bi\n0.412033 0.087967 0.250000 Bi\n0.750000 0.587967 0.912033 Bi\n0.250000 0.412033 0.087967 Bi\n0.170588 0.170588 0.170588 Bi\n0.670588 0.670588 0.670588 Bi\n0.587968 0.912033 0.750000 Bi\n0.329412 0.329412 0.329412 Bi\n0.696695 0.267771 0.108991 Cl\n0.573245 0.194253 0.462416 Cl\n0.232229 0.803305 0.391010 Cl\n0.305748 0.926755 0.037585 Cl\n0.391010 0.232229 0.803305 Cl\n0.803305 0.391010 0.232229 Cl\n0.608991 0.767771 0.196695 Cl\n0.891010 0.303305 0.732229 Cl\n0.426756 0.805748 0.537584 Cl\n0.805748 0.537585 0.426756 Cl\n0.926755 0.037585 0.305748 Cl\n0.108991 0.696695 0.267771 Cl\n0.767771 0.196695 0.608990 Cl\n0.462416 0.573245 0.194253 Cl\n0.732229 0.891010 0.303305 Cl\n0.303305 0.732229 0.891009 Cl\n0.037585 0.305748 0.926755 Cl\n0.962416 0.694252 0.073245 Cl\n0.196695 0.608990 0.767771 Cl\n0.194253 0.462416 0.573245 Cl\n0.267771 0.108991 0.696695 Cl\n0.694252 0.073245 0.962415 Cl\n0.073245 0.962416 0.694252 Cl\n0.537585 0.426756 0.805748 Cl\n",
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"elements": [
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],
"chemical_system": "Al-Bi-Cl",
"density": 4.277200869432301,
"density_atomic": 0.03320852749985039,
"volume": 1204.5098958446804,
"volume_molar": 18.13432034897401,
"formula_full": "Al6 Bi10 Cl24",
"formula_reduced": "Al3Bi5Cl12",
"formula_anonymous": "A3B5C12",
"energy_above_hull": 0.6220549354999999,
"spacegroup": 167
},
{
"id": "jvasp-97520",
"created_at": "2022-09-04T14:36:18.011066Z",
"updated_at": "2022-09-04T14:36:18.011098Z",
"structure_string": "Li10 H18 Pt4\n1.0\n-4.159284 4.159284 4.231641\n4.159284 -4.159284 4.231641\n4.159284 4.159284 -4.231641\nLi H Pt\n10 18 4\ndirect\n0.692379 0.192380 0.202502 Li\n0.500000 0.500000 0.000000 Li\n0.510122 0.307620 0.499999 Li\n0.807620 0.010122 0.499999 Li\n0.010122 0.510122 0.202502 Li\n0.000000 0.000000 0.000000 Li\n0.489878 0.692379 0.499999 Li\n0.192380 0.989877 0.499999 Li\n0.989877 0.489878 0.797497 Li\n0.307620 0.807620 0.797497 Li\n0.062909 0.910833 0.699953 H\n0.000000 0.499999 0.499999 H\n0.499999 0.000000 0.499999 H\n0.910833 0.210880 0.847923 H\n0.362955 0.062909 0.152076 H\n0.862955 0.710880 0.300046 H\n0.410833 0.562909 0.699953 H\n0.210880 0.362955 0.300046 H\n0.710879 0.410833 0.847923 H\n0.137044 0.289120 0.699953 H\n0.089167 0.789120 0.152076 H\n0.637044 0.937090 0.847923 H\n0.589166 0.437091 0.300046 H\n0.789120 0.637044 0.699953 H\n0.937090 0.089167 0.300046 H\n0.289120 0.589166 0.152076 H\n0.437090 0.137044 0.847923 H\n0.562909 0.862955 0.152076 H\n0.159253 0.340747 0.499999 Pt\n0.659252 0.159253 0.818505 Pt\n0.340747 0.840747 0.181494 Pt\n0.840747 0.659252 0.499999 Pt\n",
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"formula_full": "Li10 H18 Pt4",
"formula_reduced": "Li5H9Pt2",
"formula_anonymous": "A2B5C9",
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"spacegroup": 140
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}