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"results": [
{
"id": "jvasp-45318",
"created_at": "2022-09-04T14:37:07.448452Z",
"updated_at": "2022-09-04T14:37:07.448471Z",
"structure_string": "Na12 Zn2 S8\n1.0\n4.461001 -7.726679 0.000000\n4.461001 7.726679 -0.000000\n0.000000 0.000000 6.875901\nNa Zn S\n12 2 8\ndirect\n0.147108 0.852892 0.538394 Na\n0.469835 0.530165 0.865703 Na\n0.530165 0.060331 0.365703 Na\n0.469835 0.939669 0.865703 Na\n0.060331 0.530165 0.865703 Na\n0.530165 0.469835 0.365703 Na\n0.939669 0.469835 0.365703 Na\n0.705784 0.852892 0.538394 Na\n0.147108 0.294216 0.538394 Na\n0.852892 0.705784 0.038394 Na\n0.294216 0.147108 0.038394 Na\n0.852892 0.147108 0.038394 Na\n0.666667 0.333333 0.748863 Zn\n0.333333 0.666667 0.248863 Zn\n0.812880 0.625762 0.640835 S\n0.812880 0.187120 0.640835 S\n0.625762 0.812880 0.140835 S\n0.333333 0.666667 0.595839 S\n0.666667 0.333333 0.095839 S\n0.187120 0.812880 0.140835 S\n0.374238 0.187120 0.640835 S\n0.187120 0.374238 0.140835 S\n",
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{
"id": "jvasp-37275",
"created_at": "2022-09-04T14:37:43.227464Z",
"updated_at": "2022-09-04T14:37:43.227491Z",
"structure_string": "Sc6 Al16 Ir7\n1.0\n0.000000 6.188124 6.188124\n6.188124 0.000000 6.188124\n6.188124 6.188124 0.000000\nSc Al Ir\n6 16 7\ndirect\n0.704973 0.295025 0.295025 Sc\n0.295024 0.704975 0.704975 Sc\n0.295025 0.704973 0.295025 Sc\n0.295025 0.295025 0.704973 Sc\n0.704975 0.295024 0.704975 Sc\n0.704975 0.704975 0.295024 Sc\n0.359583 0.880138 0.880138 Al\n0.880138 0.359583 0.880138 Al\n0.880138 0.880138 0.359583 Al\n0.880138 0.880138 0.880138 Al\n0.119861 0.640417 0.119861 Al\n0.640417 0.119861 0.119861 Al\n0.119861 0.119861 0.640417 Al\n0.119861 0.119861 0.119861 Al\n0.663602 0.009190 0.663602 Al\n0.663602 0.663602 0.009190 Al\n0.663602 0.663602 0.663602 Al\n0.336397 0.990808 0.336397 Al\n0.990808 0.336397 0.336397 Al\n0.336397 0.336397 0.990808 Al\n0.336397 0.336397 0.336397 Al\n0.009190 0.663602 0.663602 Al\n0.499999 0.000001 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.000001 0.499999 0.499999 Ir\n0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.499999 0.499999 0.000001 Ir\n",
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{
"id": "jvasp-112234",
"created_at": "2022-09-04T14:38:46.442920Z",
"updated_at": "2022-09-04T14:38:46.442944Z",
"structure_string": "H32 C20 O8\n1.0\n5.188925 0.000000 -2.118330\n0.000000 14.620964 0.000000\n-0.002281 0.000000 6.246791\nH C O\n32 20 8\ndirect\n0.899783 0.502052 0.752293 H\n0.412318 0.023422 0.461877 H\n0.587683 0.523422 0.538123 H\n0.860846 0.515515 0.457548 H\n0.639477 0.207824 0.896238 H\n0.360524 0.707824 0.103762 H\n0.002342 0.308403 0.126669 H\n-0.002342 0.808403 0.873331 H\n0.433057 0.167759 0.206941 H\n0.566944 0.667759 0.793059 H\n0.108288 0.159186 0.004342 H\n0.891713 0.659186 0.995658 H\n0.205050 0.357890 0.520315 H\n0.794951 0.857890 0.479685 H\n0.181205 0.201507 0.694268 H\n0.818796 0.701507 0.305732 H\n0.139155 0.015515 0.542452 H\n0.174028 0.645072 0.580897 H\n0.825973 0.145072 0.419103 H\n0.100218 0.002052 0.247707 H\n0.295423 0.794384 0.520818 H\n0.704578 0.294384 0.479183 H\n0.313275 0.853801 0.278371 H\n0.686726 0.353802 0.721629 H\n0.496553 0.047745 0.980271 H\n0.585683 0.963546 0.200340 H\n0.414318 0.463546 0.799661 H\n0.306203 0.945406 0.945758 H\n0.693798 0.445406 0.054242 H\n0.243354 0.580199 0.255341 H\n0.756647 0.080199 0.744659 H\n0.503448 0.547745 0.019729 H\n0.331319 0.427687 0.093715 C\n0.668682 0.927687 0.906285 C\n0.793134 0.539340 0.592100 C\n0.498476 0.474146 0.987806 C\n0.398134 0.798471 0.402092 C\n0.601867 0.298471 0.597908 C\n0.501525 0.974146 0.012194 C\n0.585221 0.205264 0.707950 C\n0.206867 0.039341 0.407900 C\n0.414780 0.705263 0.292050 C\n0.796891 0.785987 0.790315 C\n0.845447 0.641390 0.633937 C\n0.203110 0.285987 0.209685 C\n0.231565 0.183545 0.176689 C\n0.768436 0.683545 0.823311 C\n0.302461 0.300921 0.473183 C\n0.697540 0.800921 0.526817 C\n0.284280 0.204544 0.576337 C\n0.715721 0.704544 0.423664 C\n0.154554 0.141391 0.366064 C\n0.737618 0.137221 0.653505 O\n0.262383 0.637221 0.346495 O\n0.183606 0.467820 0.167353 O\n0.122069 0.656503 0.713848 O\n0.354072 0.336385 0.098431 O\n0.645929 0.836385 0.901569 O\n0.816395 0.967820 0.832647 O\n0.877932 0.156503 0.286152 O\n",
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{
"id": "jvasp-55522",
"created_at": "2022-09-04T14:37:07.891497Z",
"updated_at": "2022-09-04T14:37:07.891532Z",
"structure_string": "P4 Pb4 S12\n1.0\n0.000000 6.720858 -0.005319\n7.481925 0.000000 0.000000\n0.000000 -6.419616 -9.417320\nP Pb S\n4 4 12\ndirect\n0.875590 0.139178 0.713012 P\n0.875591 0.860822 0.213012 P\n0.132886 0.360813 0.844749 P\n0.132887 0.639188 0.344749 P\n0.788231 0.634975 0.526391 Pb\n0.220258 0.134993 0.531367 Pb\n0.220258 0.865008 0.031367 Pb\n0.788231 0.365026 0.026391 Pb\n0.099385 0.053484 0.221162 S\n0.371226 0.255799 0.040461 S\n0.725046 0.946247 0.317003 S\n0.099384 0.946517 0.721162 S\n0.637256 0.755815 0.017295 S\n0.909093 0.553468 0.836600 S\n0.725045 0.053753 0.817003 S\n0.909093 0.446532 0.336599 S\n0.371226 0.744202 0.540461 S\n0.283428 0.553744 0.240760 S\n0.637256 0.244186 0.517295 S\n0.283428 0.446257 0.740760 S\n",
"nsites": 20,
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"elements": [
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{
"id": "jvasp-12486",
"created_at": "2022-09-04T14:38:06.183432Z",
"updated_at": "2022-09-04T14:38:06.183446Z",
"structure_string": "Pb5 S2 I6\n1.0\n4.467326 0.000000 -0.000000\n-2.233664 7.180958 -1.013703\n-0.000000 0.005899 14.766325\nPb S I\n5 2 6\ndirect\n0.784663 0.569325 0.238771 Pb\n0.873377 0.746751 0.536624 Pb\n0.126625 0.253250 0.463377 Pb\n0.215338 0.430676 0.761229 Pb\n0.000000 0.000000 0.000000 Pb\n0.719415 0.438829 0.404414 S\n0.280587 0.561171 0.595587 S\n0.362792 0.725583 0.064643 I\n0.572147 0.144292 0.644723 I\n0.119546 0.239092 0.203007 I\n0.637209 0.274417 0.935358 I\n0.427855 0.855709 0.355278 I\n0.880456 0.760909 0.796993 I\n",
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{
"id": "jvasp-60657",
"created_at": "2022-09-04T14:36:59.552001Z",
"updated_at": "2022-09-04T14:36:59.552026Z",
"structure_string": "In4 Te4 I4\n1.0\n0.000000 8.536890 -0.132754\n7.783654 0.000000 0.000000\n0.000000 -3.809828 -7.067956\nIn Te I\n4 4 4\ndirect\n0.612158 0.803085 0.968528 In\n0.887841 0.303085 0.031471 In\n0.387841 0.196914 0.031472 In\n0.112158 0.696914 0.968529 In\n0.936958 0.637670 0.197839 Te\n0.563041 0.137670 0.802161 Te\n0.063041 0.362330 0.802161 Te\n0.436959 0.862330 0.197839 Te\n0.395712 0.605352 0.660842 I\n0.104287 0.105353 0.339158 I\n0.604287 0.394647 0.339158 I\n0.895712 0.894647 0.660842 I\n",
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{
"id": "jvasp-54582",
"created_at": "2022-09-04T14:38:13.173753Z",
"updated_at": "2022-09-04T14:38:13.173770Z",
"structure_string": "Ag2 Pb4 Br10\n1.0\n6.555162 0.000000 -2.768974\n-0.319687 7.992132 -0.756812\n-0.038190 0.004227 9.053295\nAg Pb Br\n2 4 10\ndirect\n0.500000 0.000000 0.500000 Ag\n-0.000000 0.500000 0.500000 Ag\n0.870867 0.064270 0.207175 Pb\n0.129132 0.935730 0.792825 Pb\n0.336307 0.564270 0.207175 Pb\n0.663692 0.435730 0.792825 Pb\n0.135808 0.819162 0.443137 Br\n0.925602 0.750000 0.000000 Br\n0.864191 0.180838 0.556863 Br\n0.293489 0.576990 0.825981 Br\n0.532492 0.076990 0.825981 Br\n0.706510 0.423011 0.174019 Br\n0.467507 0.923011 0.174019 Br\n0.692671 0.680838 0.556863 Br\n0.307328 0.319162 0.443137 Br\n0.074397 0.250000 0.000000 Br\n",
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{
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"created_at": "2022-09-04T14:38:13.466402Z",
"updated_at": "2022-09-04T14:38:13.466425Z",
"structure_string": "Sr4 Zr4 S12\n1.0\n6.742349 0.000000 0.000000\n0.000000 7.164048 0.000000\n0.000000 0.000000 9.801066\nSr Zr S\n4 4 12\ndirect\n0.474237 0.081755 0.250000 Sr\n0.974237 0.418245 0.750000 Sr\n0.025763 0.581756 0.250000 Sr\n0.525763 0.918245 0.750000 Sr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.689797 0.195334 0.550778 S\n0.189797 0.304667 0.449222 S\n0.810203 0.695334 0.550778 S\n0.310203 0.804667 0.449222 S\n0.689797 0.195334 0.949222 S\n0.900084 0.980290 0.250000 S\n0.599916 0.480290 0.250000 S\n0.099916 0.019710 0.750000 S\n0.310203 0.804667 0.050778 S\n0.400084 0.519710 0.750000 S\n0.189797 0.304667 0.050778 S\n0.810203 0.695334 0.949222 S\n",
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{
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"created_at": "2022-09-04T14:38:12.732534Z",
"updated_at": "2022-09-04T14:38:12.732555Z",
"structure_string": "Tl1 Hg5 Cl11\n1.0\n6.153213 0.009862 -1.961650\n-3.465239 8.346013 -1.682114\n0.014720 0.042178 9.191917\nTl Hg Cl\n1 5 11\ndirect\n-0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n0.312519 0.484610 0.145220 Hg\n0.687480 0.854780 0.515390 Hg\n0.687480 0.515390 0.854781 Hg\n0.312519 0.145219 0.484610 Hg\n0.083771 0.669871 0.914820 Cl\n0.083770 0.914819 0.669871 Cl\n0.916228 0.330129 0.085181 Cl\n0.293241 0.798342 0.354063 Cl\n0.293241 0.354062 0.798343 Cl\n0.706758 0.201658 0.645938 Cl\n0.916229 0.085181 0.330129 Cl\n0.399885 0.149284 0.149285 Cl\n0.600114 0.850715 0.850716 Cl\n0.706758 0.645937 0.201658 Cl\n0.499999 0.500000 0.500000 Cl\n",
"nsites": 17,
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"elements": [
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],
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{
"id": "jvasp-117174",
"created_at": "2022-09-04T14:38:48.665187Z",
"updated_at": "2022-09-04T14:38:48.665212Z",
"structure_string": "Y4 Ga18 Ir6\n1.0\n7.572701 0.004755 0.000000\n-3.774928 6.564735 0.000000\n-0.000000 0.000000 9.517489\nY Ga Ir\n4 18 6\ndirect\n0.997272 0.669326 0.250000 Y\n0.002728 0.330674 0.750000 Y\n0.669326 0.997272 0.250000 Y\n0.330674 0.002728 0.750000 Y\n0.453618 0.661104 0.750000 Ga\n0.546382 0.338896 0.250000 Ga\n0.661104 0.453618 0.750000 Ga\n0.338896 0.546382 0.250000 Ga\n0.332039 0.332039 0.932361 Ga\n0.667961 0.667961 0.067639 Ga\n0.667961 0.667961 0.432361 Ga\n0.332039 0.332039 0.567639 Ga\n0.334569 0.999059 0.080820 Ga\n0.665431 0.000941 0.580820 Ga\n0.999059 0.334570 0.419180 Ga\n0.334569 0.999059 0.419180 Ga\n0.000940 0.665430 0.580820 Ga\n0.000940 0.665430 0.919180 Ga\n0.999059 0.334570 0.080820 Ga\n0.870960 0.870960 0.750000 Ga\n0.129040 0.129040 0.250000 Ga\n0.665431 0.000941 0.919180 Ga\n0.000000 0.000000 0.000000 Ir\n0.671073 0.328927 -0.000000 Ir\n0.328926 0.671073 -0.000000 Ir\n0.328926 0.671073 0.500000 Ir\n0.671073 0.328927 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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],
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{
"id": "jvasp-26744",
"created_at": "2022-09-04T14:38:06.676075Z",
"updated_at": "2022-09-04T14:38:06.676097Z",
"structure_string": "Rb4 Ag4 Ge2 S8\n1.0\n6.300442 0.016451 -0.882442\n-3.326654 6.412148 -1.511236\n-0.024831 0.018681 11.695916\nRb Ag Ge S\n4 4 2 8\ndirect\n0.558737 0.808737 0.617474 Rb\n0.811063 0.061063 0.122126 Rb\n0.441263 0.191263 0.382526 Rb\n0.188938 0.938937 0.877874 Rb\n0.936554 0.686554 0.373109 Ag\n0.790401 0.540401 0.080802 Ag\n0.209600 0.459599 0.919198 Ag\n0.063447 0.313446 0.626892 Ag\n0.372758 0.622758 0.245516 Ge\n0.627242 0.377242 0.754484 Ge\n0.860509 0.521316 0.636100 S\n0.221692 0.773342 0.129827 S\n0.778309 0.226658 0.870173 S\n0.139491 0.478684 0.363901 S\n0.408137 0.356487 0.129827 S\n0.275589 0.114782 0.636100 S\n0.724411 0.885218 0.363900 S\n0.591863 0.643513 0.870173 S\n",
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{
"id": "jvasp-54924",
"created_at": "2022-09-04T14:38:33.951947Z",
"updated_at": "2022-09-04T14:38:33.951967Z",
"structure_string": "K2 Ta2 Ag4 Se8\n1.0\n5.803792 0.000000 -1.750025\n0.000000 7.929144 -0.000000\n-0.059558 -0.000000 10.301356\nK Ta Ag Se\n2 2 4 8\ndirect\n0.822939 0.750000 0.363766 K\n0.459174 0.250000 0.636234 K\n0.296775 0.750000 0.767780 Ta\n0.528995 0.250000 0.232220 Ta\n0.356185 0.000000 -0.000000 Ag\n0.356185 0.500000 -0.000000 Ag\n0.790935 0.750000 0.757692 Ag\n0.033243 0.250000 0.242308 Ag\n0.638047 0.750000 0.973292 Se\n0.664755 0.250000 0.026707 Se\n0.065089 0.008016 0.755806 Se\n0.309284 0.508016 0.244194 Se\n0.844230 0.250000 0.441022 Se\n0.309284 0.991983 0.244194 Se\n0.065089 0.491984 0.755806 Se\n0.403207 0.750000 0.558978 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Ta",
"Ag",
"Se"
],
"chemical_system": "Ag-K-Se-Ta",
"density": 5.274777533962536,
"density_atomic": 0.033810003736913306,
"volume": 473.23271906448844,
"volume_molar": 17.81171279027428,
"formula_full": "K2 Ta2 Ag4 Se8",
"formula_reduced": "KTa(AgSe2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.4931956483333333,
"spacegroup": 40
}
]
}