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{
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"structure_string": "Fe4 Se8 N4 Cl24\n1.0\n9.508113 0.124086 0.000000\n-3.790954 9.377265 0.000000\n0.000000 0.000000 11.402775\nFe Se N Cl\n4 8 4 24\ndirect\n0.328000 0.011930 0.806252 Fe\n0.328000 0.511929 0.693748 Fe\n0.672000 0.488071 0.306252 Fe\n0.672000 0.988070 0.193748 Fe\n0.719571 0.368562 0.677656 Se\n0.280429 0.631438 0.322344 Se\n0.779606 0.445211 0.959371 Se\n0.719571 0.868561 0.822344 Se\n0.779606 0.945210 0.540630 Se\n0.220394 0.054790 0.459370 Se\n0.280429 0.131438 0.177656 Se\n0.220394 0.554789 0.040630 Se\n0.719439 0.858162 0.671357 N\n0.719439 0.358163 0.828644 N\n0.280561 0.641837 0.171357 N\n0.280561 0.141838 0.328644 N\n0.879271 0.081675 0.874773 Cl\n0.367387 0.350119 0.583514 Cl\n0.508543 0.572283 0.830242 Cl\n0.667440 0.302380 0.407596 Cl\n0.508542 0.072284 0.669759 Cl\n0.491458 0.427716 0.169758 Cl\n0.111118 0.424661 0.786194 Cl\n0.491458 0.927716 0.330242 Cl\n0.931965 0.166343 0.582254 Cl\n0.120729 0.918325 0.125228 Cl\n0.931965 0.666343 0.917746 Cl\n0.632613 0.149881 0.083514 Cl\n0.120729 0.418325 0.374773 Cl\n0.068035 0.333657 0.082254 Cl\n0.888882 0.575339 0.213806 Cl\n0.367387 0.850119 0.916486 Cl\n0.888882 0.075340 0.286194 Cl\n0.068035 0.833657 0.417746 Cl\n0.879271 0.581675 0.625228 Cl\n0.632613 0.649881 0.416486 Cl\n0.332560 0.697620 0.592404 Cl\n0.332560 0.197621 0.907597 Cl\n0.667440 0.802379 0.092404 Cl\n0.111118 0.924660 0.713807 Cl\n",
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"structure_string": "K4 Mn4 F16\n1.0\n5.708375 0.000000 -0.055295\n0.000000 7.697022 0.000000\n0.017428 0.000000 7.754918\nK Mn F\n4 4 16\ndirect\n0.517560 0.694658 0.252514 K\n0.482439 0.194658 0.247486 K\n0.482439 0.305342 0.747486 K\n0.517561 0.805342 0.752514 K\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.293470 0.578628 0.556195 F\n0.901895 0.480174 0.766228 F\n0.098104 0.519825 0.233772 F\n0.901895 0.019826 0.266227 F\n0.706530 0.421372 0.443805 F\n0.098104 0.980174 0.733772 F\n0.877725 0.731076 0.499133 F\n0.705611 0.435154 0.066612 F\n0.122274 0.268924 0.500867 F\n0.877726 0.768924 0.999133 F\n0.293470 0.921372 0.056194 F\n0.294389 0.935154 0.433387 F\n0.294389 0.564846 0.933387 F\n0.706530 0.078628 0.943805 F\n0.122274 0.231076 0.000866 F\n0.705611 0.064846 0.566613 F\n",
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{
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"updated_at": "2022-09-04T14:35:53.764377Z",
"structure_string": "V6 O8 F4\n1.0\n0.000000 4.635741 0.021210\n4.637521 0.000000 0.000000\n0.000000 -4.399789 -8.944361\nV O F\n6 8 4\ndirect\n0.000000 0.000000 0.000000 V\n0.610365 0.987600 0.653688 V\n0.389634 0.012399 0.346312 V\n0.389634 0.487601 0.846312 V\n0.610366 0.512399 0.153688 V\n-0.000000 0.500000 0.500000 V\n0.291255 0.197728 0.499577 O\n0.637124 0.185956 0.830389 O\n0.362875 0.685956 0.669610 O\n0.708745 0.697728 0.000422 O\n0.291255 0.302271 0.999577 O\n0.362876 0.814044 0.169611 O\n0.708745 0.802271 0.500422 O\n0.637124 0.314044 0.330389 O\n0.033054 0.707113 0.329112 F\n0.033054 0.792887 0.829111 F\n0.966945 0.292887 0.670888 F\n0.966945 0.207113 0.170888 F\n",
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{
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"structure_string": "K4 W4 O14\n1.0\n3.899232 0.002712 0.000000\n-0.037211 6.075912 0.000000\n0.000000 0.000000 13.691078\nK W O\n4 4 14\ndirect\n0.009146 0.330117 0.331231 K\n0.990852 0.169884 0.831230 K\n0.990853 0.669883 0.668769 K\n0.009147 0.830116 0.168770 K\n0.461329 0.716503 0.932685 W\n0.538671 0.283497 0.067315 W\n0.461328 0.216503 0.567314 W\n0.538672 0.783496 0.432686 W\n0.010097 0.275842 0.055912 O\n0.010095 0.775842 0.444089 O\n0.989903 0.724157 0.944088 O\n0.496112 0.812613 0.809622 O\n0.500001 0.500000 0.500000 O\n0.502846 0.088716 0.416938 O\n0.497154 0.411282 0.916937 O\n0.497154 0.911281 0.583062 O\n0.502846 0.588718 0.083063 O\n0.496112 0.312613 0.690379 O\n0.503887 0.187387 0.190378 O\n0.503887 0.687386 0.309621 O\n0.500001 0.000001 0.000000 O\n0.989905 0.224158 0.555911 O\n",
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{
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"updated_at": "2022-09-04T14:35:53.855961Z",
"structure_string": "Sr8 Si8 O24\n1.0\n6.114413 0.000000 0.000000\n0.000000 7.462506 -0.832849\n0.000000 -0.025375 12.165794\nSr Si O\n8 8 24\ndirect\n0.408112 0.584198 0.840683 Sr\n0.091888 0.084198 0.340683 Sr\n0.598893 0.910390 0.125606 Sr\n0.901107 0.410389 0.625606 Sr\n0.908112 0.915801 0.659317 Sr\n0.591887 0.415802 0.159317 Sr\n0.401107 0.089610 0.874394 Sr\n0.098893 0.589611 0.374394 Sr\n0.850757 0.331619 0.881390 Si\n0.088145 0.248527 0.092302 Si\n0.588144 0.251473 0.407698 Si\n0.411854 0.748527 0.592302 Si\n0.350757 0.168380 0.618610 Si\n0.911855 0.751472 0.907697 Si\n0.149243 0.668381 0.118610 Si\n0.649242 0.831620 0.381390 Si\n0.616941 0.657030 0.648037 O\n0.129105 0.148315 0.546671 O\n0.370895 0.648316 0.046671 O\n0.439388 0.773619 0.457551 O\n0.883059 0.157030 0.148037 O\n0.676092 0.701240 0.267830 O\n0.587199 0.037203 0.343732 O\n0.825673 0.344656 0.399307 O\n0.116941 0.842970 0.851962 O\n0.176092 0.798761 0.232170 O\n0.870894 0.851684 0.453329 O\n0.412800 0.962797 0.656267 O\n0.087199 0.462797 0.156267 O\n0.823907 0.201239 0.767829 O\n0.674326 0.844656 0.899307 O\n0.174326 0.655344 0.600692 O\n0.939388 0.726382 0.042449 O\n0.912800 0.537203 0.843732 O\n0.323908 0.298760 0.732170 O\n0.325673 0.155344 0.100693 O\n0.060612 0.273618 0.957551 O\n0.560612 0.226381 0.542449 O\n0.629105 0.351684 0.953329 O\n0.383059 0.342970 0.351963 O\n",
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"structure_string": "K8 Cr4 S4 O28\n1.0\n7.300568 0.000000 0.000000\n0.000000 7.334285 0.149349\n0.000000 0.265582 12.640072\nK Cr S O\n8 4 4 28\ndirect\n0.128656 0.132850 0.148250 K\n0.331530 0.850301 0.356471 K\n0.628656 0.367150 0.351750 K\n0.168470 0.350301 0.856471 K\n0.668470 0.149699 0.643529 K\n0.831530 0.649700 0.143529 K\n0.871344 0.867150 0.851750 K\n0.371344 0.632851 0.648250 K\n0.165809 0.352322 0.407002 Cr\n0.834191 0.647678 0.592998 Cr\n0.665809 0.147678 0.092998 Cr\n0.334191 0.852323 0.907002 Cr\n0.688028 0.381856 0.887274 S\n0.188028 0.118144 0.612726 S\n0.811972 0.881856 0.387274 S\n0.311972 0.618145 0.112726 S\n0.200437 0.011898 0.949145 O\n0.799564 -0.011899 0.050855 O\n0.927465 0.778062 0.480376 O\n0.045161 0.048729 0.684319 O\n0.999516 0.437666 0.336403 O\n0.295992 0.976731 0.562779 O\n0.210956 0.715395 0.838234 O\n0.195036 0.756732 0.159216 O\n0.000484 0.562335 0.663597 O\n0.572536 0.278061 0.980376 O\n0.499516 0.062334 0.163597 O\n0.795992 0.523270 0.937221 O\n0.804965 0.243268 0.840784 O\n0.289044 0.215395 0.338235 O\n0.545161 0.451271 0.815681 O\n0.204008 0.476731 0.062779 O\n0.072536 0.221939 0.519624 O\n0.500484 0.937666 0.836402 O\n0.700437 0.488102 0.550855 O\n0.954839 0.951271 0.315681 O\n0.304965 0.256732 0.659216 O\n0.299563 0.511899 0.449145 O\n0.695036 0.743269 0.340784 O\n0.427464 0.721939 0.019624 O\n0.454839 0.548730 0.184319 O\n0.789044 0.284605 0.161765 O\n0.704008 0.023270 0.437221 O\n0.710956 0.784605 0.661765 O\n",
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{
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"created_at": "2022-09-04T14:35:54.620317Z",
"updated_at": "2022-09-04T14:35:54.620337Z",
"structure_string": "As4 Pb6 O16\n1.0\n6.235729 0.000000 0.000000\n0.000000 6.955679 -2.871833\n0.000000 -0.020066 9.362112\nAs Pb O\n4 6 16\ndirect\n0.018233 0.196947 0.402264 As\n0.518233 0.303052 0.097736 As\n0.481767 0.696947 0.902264 As\n0.981767 0.803052 0.597736 As\n0.416626 0.092600 0.710765 Pb\n0.000000 0.000000 0.000000 Pb\n0.583374 0.907399 0.289235 Pb\n0.083374 0.592601 0.210765 Pb\n0.500000 0.500000 0.500000 Pb\n0.916626 0.407399 0.789235 Pb\n0.971262 0.958205 0.281938 O\n0.466928 0.815105 0.778745 O\n0.966928 0.684894 0.721255 O\n0.528738 0.458205 0.781938 O\n0.028738 0.041795 0.718062 O\n0.471262 0.541795 0.218062 O\n0.204382 0.736596 0.475977 O\n0.242326 0.234544 0.516676 O\n0.795618 0.263404 0.524023 O\n0.295618 0.236595 0.975977 O\n0.742326 0.265455 0.983324 O\n0.033072 0.315105 0.278745 O\n0.257674 0.734544 0.016676 O\n0.757674 0.765455 0.483324 O\n0.704382 0.763404 0.024023 O\n0.533073 0.184895 0.221255 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"As",
"Pb",
"O"
],
"chemical_system": "As-O-Pb",
"density": 7.36265430950549,
"density_atomic": 0.06408512559025814,
"volume": 405.71036977030394,
"volume_molar": 9.397095979032382,
"formula_full": "As4 Pb6 O16",
"formula_reduced": "As2Pb3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.2229026123076925,
"spacegroup": 14
},
{
"id": "jvasp-98895",
"created_at": "2022-09-04T14:35:54.706894Z",
"updated_at": "2022-09-04T14:35:54.706920Z",
"structure_string": "Re12 S16 Cl4\n1.0\n6.431441 0.028690 0.000000\n-1.764533 9.706998 0.000000\n0.000000 0.000000 11.481762\nRe S Cl\n12 16 4\ndirect\n0.753105 0.067599 0.022259 Re\n0.746895 0.432401 0.522259 Re\n0.253105 0.567599 0.477741 Re\n0.875293 0.833572 0.066035 Re\n0.624708 0.666428 0.566035 Re\n0.592534 0.561847 0.352342 Re\n0.092534 0.061847 0.147658 Re\n0.375292 0.333572 0.433965 Re\n0.124708 0.166428 0.933965 Re\n0.407466 0.438153 0.647658 Re\n0.246896 0.932401 0.977741 Re\n0.907466 0.938153 0.852342 Re\n0.756769 0.529934 0.715948 S\n0.256769 0.029933 0.784052 S\n0.072599 0.334410 0.560536 S\n0.572599 0.834410 0.939463 S\n0.801610 0.161360 0.827204 S\n0.427401 0.165590 0.060537 S\n0.469356 0.773836 0.405998 S\n0.743232 0.970067 0.215948 S\n0.030645 0.726164 0.905998 S\n0.243232 0.470067 0.284052 S\n0.969356 0.273836 0.094002 S\n0.301610 0.661360 0.672795 S\n0.927401 0.665590 0.439463 S\n0.530644 0.226164 0.594002 S\n0.198391 0.838640 0.172795 S\n0.698390 0.338640 0.327205 S\n0.792243 0.892296 0.645686 Cl\n0.707758 0.607704 0.145686 Cl\n0.292243 0.392296 0.854314 Cl\n0.207757 0.107704 0.354314 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Re",
"S",
"Cl"
],
"chemical_system": "Cl-Re-S",
"density": 6.687955107984274,
"density_atomic": 0.04460629799595285,
"volume": 717.3874864689146,
"volume_molar": 13.500651321807497,
"formula_full": "Re12 S16 Cl4",
"formula_reduced": "Re3S4Cl",
"formula_anonymous": "AB3C4",
"energy_above_hull": 4.0703997584375,
"spacegroup": 14
}
]
}