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{
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{
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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",
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"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n5.706138 0.013519 0.748200\n0.857457 7.597689 3.467082\n0.061282 -0.088358 9.700647\nCa Al H C O\n4 2 22 1 20\ndirect\n0.523471 0.117126 0.802988 Ca\n0.481223 0.883980 0.196058 Ca\n0.016522 0.619706 0.310569 Ca\n0.978684 0.378706 0.698460 Ca\n0.003949 0.997270 0.000696 Al\n0.495803 0.502730 0.504932 Al\n0.234570 0.997434 0.476865 H\n0.969964 0.973790 0.537771 H\n0.219584 0.502545 0.037017 H\n0.856936 0.526281 0.930998 H\n0.062202 0.632308 0.820861 H\n0.557210 0.140475 0.318995 H\n0.287388 0.213274 0.271915 H\n0.447797 0.863608 0.677218 H\n0.701750 0.784794 0.735292 H\n0.465601 0.482848 0.777063 H\n0.487677 0.506568 0.994526 H\n0.032005 0.011895 0.731286 H\n0.520647 0.512002 0.235197 H\n0.826829 0.735243 0.007110 H\n0.324418 0.774425 0.965523 H\n0.685149 0.217824 0.042138 H\n0.187649 0.257768 0.997193 H\n0.657825 0.771619 0.499202 H\n0.817091 0.288800 0.456942 H\n0.168544 0.722131 0.542015 H\n0.979296 0.001555 0.259447 H\n0.341435 0.237755 0.501986 H\n0.879638 0.323945 0.202206 C\n0.739956 0.407023 0.093889 O\n0.430565 0.571390 0.296795 O\n0.131176 0.929851 0.568200 O\n0.336158 0.560252 0.949551 O\n0.903870 0.602343 0.821632 O\n0.396450 0.104062 0.320554 O\n0.605775 0.894986 0.674319 O\n0.563158 0.431832 0.711368 O\n0.936184 0.065856 0.795615 O\n0.692067 0.111737 0.022232 O\n0.185322 0.610114 0.529947 O\n0.806002 0.390762 0.483307 O\n0.644255 0.717343 0.429330 O\n0.348863 0.287732 0.575669 O\n0.315231 0.887411 0.975031 O\n0.853115 0.784538 0.077833 O\n0.154567 0.211028 0.926160 O\n0.079149 0.383700 0.195912 O\n0.067250 0.929713 0.207185 O\n0.821989 0.184826 0.315963 O\n",
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"created_at": "2022-09-04T14:38:34.921162Z",
"updated_at": "2022-09-04T14:38:34.921196Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.403159 -0.000000 -0.000000\n-1.701579 2.947222 -0.000285\n-0.000000 -0.003739 40.309077\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333402 0.666805 0.326910 Te\n0.666569 0.333137 0.423939 Te\n0.666691 0.333381 0.517373 Te\n0.333267 0.666535 0.233946 Te\n0.666669 0.333337 0.280441 Mo\n0.333282 0.666564 0.093825 W\n0.333299 0.666595 0.470664 W\n0.666751 0.333503 0.658007 W\n0.333469 0.666940 0.698891 Se\n0.333366 0.666734 0.617016 Se\n0.666563 0.333125 0.056573 S\n0.666670 0.333338 0.131165 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.6676355896373725,
"density_atomic": 0.029681326442139187,
"volume": 404.29459995303154,
"volume_molar": 20.28932491187538,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 4.037766975,
"spacegroup": 156
}
]
}