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{
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"structure_string": "Ag12 S4 Br4\n1.0\n6.760810 0.119213 0.000000\n-0.004782 6.761859 0.000000\n0.000000 -0.000000 9.897123\nAg S Br\n12 4 4\ndirect\n0.550622 -0.000893 0.750000 Ag\n0.671411 0.328589 0.500000 Ag\n0.671411 0.328589 -0.000000 Ag\n0.328589 0.671411 -0.000000 Ag\n0.793469 0.793468 0.423061 Ag\n0.206532 0.206532 0.576938 Ag\n0.328589 0.671411 0.500000 Ag\n0.206532 0.206532 -0.076938 Ag\n-0.000893 0.550622 0.750000 Ag\n0.449378 0.000893 0.250000 Ag\n0.000893 0.449378 0.250000 Ag\n0.793469 0.793468 0.076938 Ag\n0.500000 -0.000000 -0.000000 S\n0.000000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.519012 0.519012 0.750000 Br\n-0.021374 -0.021374 0.750000 Br\n0.021374 0.021374 0.250000 Br\n0.480988 0.480988 0.250000 Br\n",
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"updated_at": "2022-09-04T14:38:29.016815Z",
"structure_string": "Ba6 Ru2 Pt1 Cl2 O12\n1.0\n2.926188 -5.068307 -0.000000\n2.926188 5.068307 0.000000\n-0.000000 -0.000000 15.241614\nBa Ru Pt Cl O\n6 2 1 2 12\ndirect\n0.666667 0.333333 0.784769 Ba\n0.333333 0.666667 0.919153 Ba\n0.666667 0.333333 0.366453 Ba\n0.666667 0.333333 0.080847 Ba\n0.333333 0.666667 0.633547 Ba\n0.333333 0.666667 0.215230 Ba\n0.000000 0.000000 0.181667 Ru\n0.000000 0.000000 0.818333 Ru\n0.000000 0.000000 0.000000 Pt\n0.666667 0.333333 0.577354 Cl\n0.333333 0.666667 0.422646 Cl\n0.838769 0.677537 0.243129 O\n0.152420 0.847580 0.086906 O\n0.847580 0.152420 0.913094 O\n0.161231 0.838769 0.756871 O\n0.322464 0.161231 0.243129 O\n0.304840 0.152421 0.913094 O\n0.677537 0.838769 0.756871 O\n0.161231 0.322464 0.756871 O\n0.695160 0.847580 0.086906 O\n0.847580 0.695160 0.913094 O\n0.838769 0.161231 0.243129 O\n0.152421 0.304840 0.086906 O\n",
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{
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"updated_at": "2022-09-04T14:38:09.518084Z",
"structure_string": "In2 Sb4 Se8 Br2\n1.0\n4.003904 0.000116 0.693532\n1.270325 9.586660 4.571958\n0.021968 -0.007854 11.776928\nIn Sb Se Br\n2 4 8 2\ndirect\n0.662410 0.112242 0.562822 In\n0.337588 0.887759 0.437178 In\n0.703568 0.687822 0.904968 Sb\n0.296430 0.312179 0.095033 Sb\n0.048608 0.678109 0.224713 Sb\n0.951390 0.321891 0.775287 Sb\n0.098067 0.828200 0.975622 Se\n0.678854 0.499200 0.143107 Se\n0.321144 0.500800 0.856893 Se\n0.462816 0.860676 0.213702 Se\n0.213792 0.916199 0.656193 Se\n0.537182 0.139325 0.786298 Se\n0.786206 0.083802 0.343807 Se\n0.901931 0.171801 0.024378 Se\n0.102159 0.327373 0.468194 Br\n0.897839 0.672628 0.531806 Br\n",
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"structure_string": "Ba8 P4 O2\n1.0\n6.631158 0.000000 -2.839207\n-0.000000 7.572094 0.000000\n-0.058494 0.000000 9.026743\nBa P O\n8 4 2\ndirect\n0.676611 0.434428 0.353221 Ba\n0.323390 0.565571 0.646779 Ba\n0.176610 0.065571 0.353221 Ba\n0.823391 0.934428 0.646778 Ba\n0.729819 0.250000 0.959635 Ba\n0.770183 0.750000 0.040364 Ba\n0.270182 0.750000 0.040365 Ba\n0.229818 0.250000 0.959635 Ba\n0.134765 0.476952 0.269530 P\n0.865236 0.523047 0.730470 P\n0.365236 0.976952 0.730470 P\n0.634765 0.023048 0.269530 P\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Pu6 F24\n1.0\n7.389546 -0.017798 3.762050\n-0.381795 7.379698 3.762050\n0.004807 0.005050 8.294575\nPu F\n6 24\ndirect\n0.633289 0.777792 0.668561 Pu\n0.366713 0.222208 0.331439 Pu\n0.222209 0.366712 0.831439 Pu\n0.777792 0.633288 0.168561 Pu\n0.786425 0.213575 0.750000 Pu\n0.213576 0.786425 0.250000 Pu\n0.498295 0.742775 0.214964 F\n0.742776 0.498294 0.714964 F\n0.257225 0.501706 0.285036 F\n0.402573 0.815615 0.927150 F\n0.815616 0.402572 0.427150 F\n0.184386 0.597428 0.572850 F\n0.501706 0.257225 0.785036 F\n0.726453 0.030913 0.645914 F\n0.273548 0.969087 0.354086 F\n0.597428 0.184385 0.072850 F\n0.000000 0.500000 -0.000000 F\n0.398328 0.601673 0.750000 F\n0.601674 0.398327 0.250000 F\n0.969088 0.273547 0.854086 F\n0.935218 0.826684 0.454747 F\n0.064784 0.173316 0.545253 F\n0.173316 0.064784 0.045253 F\n0.826686 0.935216 0.954747 F\n0.256777 0.318076 0.106764 F\n0.743225 0.681924 0.893235 F\n0.681925 0.743224 0.393235 F\n0.318076 0.256776 0.606765 F\n0.500000 -0.000000 0.500000 F\n0.030913 0.726453 0.145913 F\n",
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{
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"created_at": "2022-09-04T14:38:48.268204Z",
"updated_at": "2022-09-04T14:38:48.268233Z",
"structure_string": "Yb12 Pd4\n1.0\n6.376897 -0.000000 0.000000\n0.000000 7.550541 0.000000\n-0.000000 -0.000000 9.385513\nYb Pd\n12 4\ndirect\n0.340549 0.673821 0.063849 Yb\n0.159452 0.173821 0.436151 Yb\n0.659452 0.326179 0.563849 Yb\n0.840549 0.826179 0.936151 Yb\n0.659452 0.326179 0.936151 Yb\n0.840549 0.826179 0.563849 Yb\n0.340549 0.673821 0.436151 Yb\n0.159452 0.173821 0.063849 Yb\n0.865038 0.537070 0.250000 Yb\n0.634963 0.037070 0.250000 Yb\n0.134962 0.462930 0.750000 Yb\n0.365038 0.962929 0.750000 Yb\n0.050247 0.879916 0.250000 Pd\n0.449754 0.379916 0.250000 Pd\n0.949754 0.120083 0.750000 Pd\n0.550247 0.620083 0.750000 Pd\n",
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"structure_string": "Sr2 Li2 B6 S12\n1.0\n7.142332 0.039644 3.081928\n1.868619 7.309193 4.278039\n0.012839 0.000381 8.672802\nSr Li B S\n2 2 6 12\ndirect\n0.974407 0.137810 0.380924 Sr\n0.474407 0.380923 0.137811 Sr\n0.936572 0.489188 0.705990 Li\n0.436572 0.705989 0.489189 Li\n0.943400 0.014105 0.026579 B\n0.041942 0.758489 0.839157 B\n0.541942 0.839156 0.758489 B\n0.023163 0.604587 0.248433 B\n0.443400 0.026578 0.014106 B\n0.523163 0.248433 0.604587 B\n0.436439 0.253671 0.829846 S\n0.936439 0.829845 0.253673 S\n0.076276 0.731811 0.637709 S\n0.087594 0.403698 0.441286 S\n0.563478 0.052639 0.555141 S\n0.587594 0.441286 0.403698 S\n0.063478 0.555141 0.052640 S\n0.576276 0.637709 0.731811 S\n0.992843 0.992310 0.813490 S\n0.492843 0.813489 0.992311 S\n0.405377 0.017022 0.236252 S\n0.905377 0.236252 0.017023 S\n",
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"created_at": "2022-09-04T14:38:40.627369Z",
"updated_at": "2022-09-04T14:38:40.627384Z",
"structure_string": "Cu4 Ni4 Sb4 S12\n1.0\n4.865227 0.000000 0.000000\n0.000000 7.490678 0.000000\n0.000000 0.000000 12.392772\nCu Ni Sb S\n4 4 4 12\ndirect\n0.520523 0.618034 0.939801 Cu\n0.020523 0.881966 0.060199 Cu\n0.479477 0.118034 0.560199 Cu\n0.979478 0.381966 0.439801 Cu\n0.989872 0.868742 0.747850 Ni\n0.489872 0.631259 0.252150 Ni\n0.010129 0.368741 0.752150 Ni\n0.510129 0.131259 0.247850 Ni\n0.431114 0.127706 0.864542 Sb\n0.931115 0.372294 0.135457 Sb\n0.568886 0.627706 0.635457 Sb\n0.068886 0.872294 0.364542 Sb\n0.782007 0.370186 0.910192 S\n0.770657 0.870167 0.905881 S\n0.270657 0.629833 0.094119 S\n0.229343 0.370167 0.594119 S\n0.729344 0.129833 0.405881 S\n0.221619 0.622053 0.796112 S\n0.721619 0.877947 0.203888 S\n0.778382 0.122053 0.703888 S\n0.278381 0.377947 0.296112 S\n0.217994 0.870186 0.589807 S\n0.717994 0.629814 0.410192 S\n0.282006 0.129814 0.089807 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"Ni",
"Sb",
"S"
],
"chemical_system": "Cu-Ni-S-Sb",
"density": 5.003150333305506,
"density_atomic": 0.05313963232966594,
"volume": 451.6403096489184,
"volume_molar": 11.332672989982386,
"formula_full": "Cu4 Ni4 Sb4 S12",
"formula_reduced": "CuNiSbS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.3982914916666669,
"spacegroup": 19
}
]
}