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"structure_string": "Sm12 Si8 S34\n1.0\n8.907733 -0.004853 -0.043531\n0.169107 9.796088 0.012166\n0.586434 1.952516 13.968434\nSm Si S\n12 8 34\ndirect\n0.911237 0.920481 0.834978 Sm\n0.663262 0.589420 0.658484 Sm\n0.088762 0.079520 0.165022 Sm\n0.008271 0.763203 0.468647 Sm\n0.360759 0.058774 0.678140 Sm\n0.450068 0.738333 0.002098 Sm\n0.103978 0.385843 0.813011 Sm\n0.639240 0.941227 0.321860 Sm\n0.991729 0.236798 0.531353 Sm\n0.549932 0.261667 0.997902 Sm\n0.896021 0.614158 0.186989 Sm\n0.336737 0.410581 0.341516 Sm\n0.281699 0.053112 0.391431 Si\n0.752469 0.940611 0.078725 Si\n0.747804 0.495076 0.416876 Si\n0.252196 0.504925 0.583124 Si\n0.232241 0.440130 0.098653 Si\n0.247530 0.059390 0.921275 Si\n0.767758 0.559871 0.901347 Si\n0.718300 0.946889 0.608569 Si\n0.304247 0.307170 0.541878 S\n0.941872 0.857214 0.282302 S\n0.035903 0.151583 0.950776 S\n0.621694 0.784204 0.164269 S\n0.964096 0.848417 0.049224 S\n0.251381 0.618381 0.170017 S\n0.014163 0.495174 0.620595 S\n0.253630 0.878364 0.850164 S\n0.378305 0.215797 0.835731 S\n0.320839 0.912981 0.292904 S\n0.889479 0.797950 0.659198 S\n0.354115 0.539748 0.709583 S\n0.182954 0.976315 0.530050 S\n0.678142 0.515925 0.045608 S\n0.628314 0.720999 0.833359 S\n0.511116 0.846633 0.599768 S\n0.008171 0.374226 0.114531 S\n0.371686 0.279002 0.166641 S\n0.488883 0.153368 0.400232 S\n0.695753 0.692830 0.458122 S\n0.696762 0.361029 0.543832 S\n0.657627 -0.000225 0.942790 S\n0.991829 0.625775 0.885469 S\n0.110521 0.202051 0.340802 S\n0.746370 0.121637 0.149836 S\n0.058127 0.142787 0.717698 S\n0.645884 0.460253 0.290417 S\n0.342372 0.000226 0.057210 S\n0.321858 0.484076 0.954392 S\n0.817045 0.023685 0.469950 S\n0.679160 0.087020 0.707096 S\n0.748619 0.381620 0.829983 S\n0.985836 0.504827 0.379405 S\n0.303237 0.638972 0.456168 S\n",
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"elements": [
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],
"chemical_system": "S-Si-Sm",
"density": 4.24926698867102,
"density_atomic": 0.04430099803469203,
"volume": 1218.9341639146076,
"volume_molar": 13.593690948642,
"formula_full": "Sm12 Si8 S34",
"formula_reduced": "Sm6Si4S17",
"formula_anonymous": "A4B6C17",
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"spacegroup": 2
},
{
"id": "jvasp-97877",
"created_at": "2022-09-04T14:36:16.593682Z",
"updated_at": "2022-09-04T14:36:16.593708Z",
"structure_string": "Ca8 P12 O38\n1.0\n6.770229 0.012847 -1.182146\n-0.816717 8.613245 -3.067863\n-0.032167 0.004632 12.829987\nCa P O\n8 12 38\ndirect\n0.810872 0.991017 0.365319 Ca\n0.645211 0.126664 0.878682 Ca\n0.354788 0.873337 0.121318 Ca\n0.903462 0.351101 0.665760 Ca\n0.973649 0.814826 0.851649 Ca\n0.096537 0.648900 0.334240 Ca\n0.026350 0.185174 0.148351 Ca\n0.189127 0.008984 0.634681 Ca\n0.534635 0.241998 0.150785 P\n0.465365 0.758003 0.849216 P\n0.376598 0.332278 0.583833 P\n0.274623 0.051785 0.375581 P\n0.203663 0.630676 0.619707 P\n0.715298 0.535786 0.908502 P\n0.623401 0.667723 0.416167 P\n0.725376 0.948216 0.624420 P\n0.796336 0.369325 0.380293 P\n0.875249 0.813365 0.120227 P\n0.124751 0.186636 0.879773 P\n0.284702 0.464215 0.091498 P\n0.001296 0.116932 0.944222 O\n0.651777 0.865764 0.880526 O\n0.757880 0.649120 0.036119 O\n0.951096 0.405915 0.320758 O\n0.391394 0.726545 0.716801 O\n0.710576 0.913106 0.163013 O\n0.439420 0.970253 0.319513 O\n0.560579 0.029748 0.680487 O\n0.998703 0.883068 0.055778 O\n0.420498 0.613326 0.347910 O\n0.842785 0.274792 0.455589 O\n0.048903 0.594086 0.679242 O\n0.820226 0.033254 0.557982 O\n0.396215 0.214279 0.464667 O\n0.124860 0.433967 0.150613 O\n0.179773 0.966747 0.442019 O\n0.335736 0.622763 0.093191 O\n0.875140 0.566034 0.849387 O\n0.664263 0.377237 0.906810 O\n0.289423 0.086895 0.836987 O\n0.242120 0.350881 0.963881 O\n0.222854 0.267974 0.631952 O\n0.007573 0.777085 0.213898 O\n0.992426 0.222916 0.786103 O\n0.579501 0.386675 0.652091 O\n0.157214 0.725209 0.544412 O\n0.693601 0.186379 0.083793 O\n0.491258 0.407387 0.143265 O\n0.603785 0.785722 0.535333 O\n0.608605 0.273455 0.283199 O\n0.287242 0.476197 0.547776 O\n0.112403 0.098063 0.298283 O\n0.887597 0.901937 0.701717 O\n0.712757 0.523803 0.452224 O\n0.777146 0.732027 0.368048 O\n0.348222 0.134237 0.119474 O\n0.508741 0.592614 0.856736 O\n0.306398 0.813622 0.916208 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Ca-O-P",
"density": 2.8863203357565475,
"density_atomic": 0.07753261354640699,
"volume": 748.0722930265239,
"volume_molar": 7.767235598727058,
"formula_full": "Ca8 P12 O38",
"formula_reduced": "Ca4P6O19",
"formula_anonymous": "A4B6C19",
"energy_above_hull": 2.6486293510344825,
"spacegroup": 2
}
]
}