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{
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"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.353902 0.000000 0.000000\n-1.676951 2.904567 -0.000047\n0.000000 -0.000537 29.198883\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333392 0.666784 0.414860 Te\n0.333371 0.666742 0.284076 Te\n0.333273 0.666546 0.111236 Mo\n0.333325 0.666650 0.580237 W\n0.666713 0.333427 0.349444 W\n0.666589 0.333177 0.054296 Se\n0.666624 0.333248 0.168276 Se\n0.666654 0.333308 0.528064 S\n0.666661 0.333320 0.632351 S\n",
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{
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"structure_string": "K4 Ni2 H24 C8 O28\n1.0\n6.628831 0.000000 0.000000\n0.000000 8.436481 -1.681406\n0.000000 0.004726 11.767578\nK Ni H C O\n4 2 24 8 28\ndirect\n0.660507 0.559785 0.877565 K\n0.160507 0.940216 0.622435 K\n0.839493 0.059785 0.377565 K\n0.339493 0.440215 0.122435 K\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.996243 0.286098 0.227891 H\n0.918087 0.825556 0.149819 H\n0.004553 0.679615 0.266947 H\n0.076399 0.600883 0.656684 H\n-0.004553 0.320385 0.733053 H\n0.785566 0.398234 0.614771 H\n0.915204 0.576427 0.149552 H\n0.503757 0.786099 0.727891 H\n0.496243 0.213902 0.272109 H\n0.418087 0.674444 0.350180 H\n0.495447 0.179615 0.766947 H\n0.081913 0.174444 0.850181 H\n0.504553 0.820385 0.233052 H\n0.581913 0.325556 0.649820 H\n0.423601 0.100882 0.156684 H\n0.415204 0.923573 0.350448 H\n0.584796 0.076427 0.649552 H\n0.214434 0.601766 0.385229 H\n0.714434 0.898234 0.114771 H\n0.576399 0.899118 0.843316 H\n0.084796 0.423573 0.850448 H\n0.285566 0.101767 0.885229 H\n0.923601 0.399118 0.343316 H\n0.003757 0.713902 0.772109 H\n0.690675 0.799361 0.543509 C\n0.671795 0.186450 0.957737 C\n0.190675 0.700639 0.956491 C\n0.828205 0.686449 0.457737 C\n0.171795 0.313551 0.542263 C\n0.309325 0.200639 0.456491 C\n0.328205 0.813551 0.042262 C\n0.809325 0.299361 0.043509 C\n0.482056 0.812165 0.812325 O\n0.232766 0.456483 0.571866 O\n0.515097 0.838473 0.318581 O\n0.012974 0.258965 0.579013 O\n0.517944 0.187836 0.187674 O\n0.767234 0.543517 0.428133 O\n0.267234 0.956483 0.071866 O\n0.243696 0.558581 0.924852 O\n0.487026 0.758965 0.079013 O\n0.732766 0.043517 0.928134 O\n0.145412 0.072076 0.862049 O\n0.854588 0.927925 0.137951 O\n0.028043 0.762077 0.925980 O\n0.971957 0.237923 0.074020 O\n0.987026 0.741035 0.420986 O\n0.015097 0.661527 0.181418 O\n0.756304 0.441419 0.075148 O\n0.354588 0.572075 0.362049 O\n0.256304 0.058581 0.424852 O\n0.645412 0.427925 0.637951 O\n0.743696 0.941419 0.575148 O\n0.512973 0.241035 0.920987 O\n0.484903 0.161527 0.681419 O\n0.982056 0.687836 0.687674 O\n0.528043 0.737924 0.574019 O\n0.471957 0.262077 0.425980 O\n0.984903 0.338473 0.818582 O\n0.017944 0.312164 0.312325 O\n",
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{
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"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
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"structure_string": "Li4 Ti3 Cu3 Te2 O16\n1.0\n5.953435 -0.000431 0.000121\n-2.976204 5.158610 0.017688\n-0.000284 -0.265022 10.098422\nLi Ti Cu Te O\n4 3 3 2 16\ndirect\n0.343824 0.687684 0.087496 Li\n0.008017 0.016078 0.019666 Li\n0.987157 0.974322 0.511801 Li\n0.664228 0.328456 0.598487 Li\n0.167221 0.818071 0.782270 Ti\n0.650842 0.818091 0.782265 Ti\n0.826146 0.652303 0.276036 Ti\n0.337779 0.168468 0.284402 Cu\n0.830661 0.168466 0.284404 Cu\n0.170856 0.341710 0.797817 Cu\n0.321105 0.642208 0.495593 Te\n0.668353 0.336748 0.014004 Te\n0.834508 0.669030 0.905752 O\n0.338132 0.166557 0.917755 O\n0.667574 0.335171 0.380771 O\n0.973617 0.519014 0.135195 O\n0.545382 0.519038 0.135188 O\n0.148597 0.297180 0.414047 O\n0.523034 0.538453 0.669304 O\n0.490850 0.981747 0.686684 O\n0.649255 0.786505 0.390491 O\n-0.000082 -0.000132 0.201042 O\n0.001829 0.003672 0.705509 O\n0.341641 0.683290 0.893188 O\n0.528192 0.056449 0.145410 O\n0.137221 0.786492 0.390494 O\n0.015419 0.538395 0.669328 O\n0.828359 0.166541 0.917762 O\n",
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.407662 -0.000000 0.000000\n-1.703831 2.951102 0.000006\n-0.000004 0.000040 35.176653\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333337 0.666674 0.709437 Te\n0.666646 0.333293 0.038554 Te\n0.666675 0.333351 0.145089 Te\n0.333326 0.666652 0.602285 Te\n0.333330 0.666659 0.091761 Mo\n0.333334 0.666669 0.466932 Mo\n0.666669 0.333339 0.288285 W\n0.666661 0.333324 0.655938 W\n0.333325 0.666647 0.335304 Se\n0.333361 0.666723 0.241266 Se\n0.666670 0.333340 0.424303 S\n0.666664 0.333329 0.509596 S\n",
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"created_at": "2022-09-04T14:37:34.088178Z",
"updated_at": "2022-09-04T14:37:34.088205Z",
"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n0.000000 6.379323 -0.001584\n7.323312 0.000000 0.000000\n0.000000 -2.077595 -9.939141\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.738255 0.875962 0.992456 Na\n0.238255 0.624038 0.992456 Na\n0.761744 0.375962 0.007543 Na\n0.261744 0.124038 0.007543 Na\n0.472967 0.633136 0.632748 Zr\n0.554238 0.880762 0.372659 Zr\n0.945760 0.380762 0.627340 Zr\n0.054238 0.619238 0.372659 Zr\n0.445761 0.119238 0.627340 Zr\n0.527031 0.366864 0.367251 Zr\n0.972967 0.866864 0.632748 Zr\n0.027032 0.133136 0.367251 Zr\n0.646676 0.122856 0.189797 S\n0.146676 0.377144 0.189797 S\n0.853323 0.622856 0.810203 S\n0.353323 0.877144 0.810203 S\n0.902560 0.866382 0.411752 N\n0.402561 0.633618 0.411752 N\n0.872409 0.385920 0.412643 N\n0.372410 0.114080 0.412644 N\n0.127589 0.614080 0.587356 N\n0.597438 0.366382 0.588247 N\n0.097438 0.133618 0.588247 N\n0.627589 0.885920 0.587356 N\n0.135869 0.870040 0.169737 Cl\n0.635868 0.629960 0.169737 Cl\n0.364130 0.370040 0.830263 Cl\n0.864130 0.129960 0.830263 Cl\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Na",
"Zr",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-Na-S-Zr",
"density": 4.305043825292126,
"density_atomic": 0.060298222490366274,
"volume": 464.3586302145723,
"volume_molar": 9.987260836689082,
"formula_full": "Na4 Zr8 S4 N8 Cl4",
"formula_reduced": "NaZr2SN2Cl",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 3.032955509642857,
"spacegroup": 14
},
{
"id": "jvasp-52445",
"created_at": "2022-09-04T14:37:34.410580Z",
"updated_at": "2022-09-04T14:37:34.410612Z",
"structure_string": "Fe2 Te4 H3 Cl1 O12\n1.0\n5.123516 0.021333 0.042430\n1.531598 6.554825 0.008354\n1.759999 2.309268 8.516827\nFe Te H Cl O\n2 4 3 1 12\ndirect\n0.723164 0.148334 0.446380 Fe\n0.276837 0.851666 0.553620 Fe\n0.886232 0.663120 0.309913 Te\n0.113769 0.336879 0.690087 Te\n0.658300 0.830405 0.835304 Te\n0.341702 0.169594 0.164696 Te\n0.558413 0.534950 0.209588 H\n0.441589 0.465049 0.790412 H\n0.000000 0.500000 -0.000000 H\n0.000000 0.000000 0.000000 Cl\n0.112170 0.041095 0.352327 O\n0.887832 0.958904 0.647673 O\n0.545899 0.290036 0.261430 O\n0.454102 0.709963 0.738570 O\n0.407156 0.315859 0.808659 O\n0.808188 0.406700 0.463734 O\n0.363441 0.132454 0.588620 O\n0.636560 0.867546 0.411379 O\n0.191814 0.593299 0.536265 O\n0.899196 0.565300 0.880037 O\n0.592846 0.684140 0.191340 O\n0.100806 0.434699 0.119962 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Fe",
"Te",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-H-O-Te",
"density": 4.961987800762064,
"density_atomic": 0.0771089015346759,
"volume": 285.31076908295205,
"volume_molar": 7.809916417097242,
"formula_full": "Fe2 Te4 H3 Cl1 O12",
"formula_reduced": "Fe2Te4H3ClO12",
"formula_anonymous": "AB2C3D4E12",
"energy_above_hull": 2.67767355155303,
"spacegroup": 2
}
]
}