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{
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"results": [
{
"id": "mp-763793",
"created_at": "2022-09-04T14:40:19.411324Z",
"structure_string": "Li4 Mn6 F16\n1.0\n3.220856 -5.578686 0.000000\n3.220856 5.578686 0.000000\n0.000000 0.000000 9.339067\nLi Mn F\n4 6 16\ndirect\n0.333333 0.666667 0.543607 Li\n0.333333 0.666667 0.915361 Li\n0.666667 0.333333 0.043607 Li\n0.666667 0.333333 0.415361 Li\n0.164955 0.835045 0.246908 Mn\n0.164955 0.329911 0.246908 Mn\n0.329911 0.164955 0.746908 Mn\n0.670089 0.835045 0.246908 Mn\n0.835045 0.670089 0.746908 Mn\n0.835045 0.164955 0.746908 Mn\n0.171327 0.828673 0.640736 F\n0.025501 0.512750 0.375100 F\n0.333333 0.666667 0.124432 F\n0.000000 0.000000 0.362200 F\n0.000000 0.000000 0.862200 F\n0.171327 0.342654 0.640736 F\n0.487250 0.974499 0.375100 F\n0.487250 0.512750 0.375100 F\n0.657346 0.828673 0.640736 F\n0.342654 0.171327 0.140736 F\n0.512750 0.487250 0.875100 F\n0.512750 0.025501 0.875100 F\n0.828673 0.657346 0.140736 F\n0.666667 0.333333 0.624432 F\n0.974499 0.487250 0.875100 F\n0.828673 0.171327 0.140736 F\n",
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{
"id": "mp-1191202",
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"structure_string": "Co8 Sb8 S8\n1.0\n5.860264 0.000000 0.000000\n0.000000 5.935998 0.000000\n0.000000 0.000000 11.698248\nCo Sb S\n8 8 8\ndirect\n0.516638 0.821653 0.358861 Co\n0.016638 0.678347 0.641139 Co\n0.483362 0.321653 0.141139 Co\n0.983362 0.178347 0.858861 Co\n0.483362 0.178347 0.641139 Co\n0.983362 0.321653 0.358861 Co\n0.516638 0.678347 0.858861 Co\n0.016638 0.821653 0.141139 Co\n0.369378 0.193023 0.430332 Sb\n0.869378 0.306977 0.569668 Sb\n0.630622 0.693023 0.069668 Sb\n0.130622 0.806977 0.930332 Sb\n0.630622 0.806977 0.569668 Sb\n0.130622 0.693023 0.430332 Sb\n0.369378 0.306977 0.930332 Sb\n0.869378 0.193023 0.069668 Sb\n0.626980 0.448171 0.313849 S\n0.126980 0.051829 0.686151 S\n0.373020 0.948171 0.186151 S\n0.873020 0.551829 0.813849 S\n0.373020 0.551829 0.686151 S\n0.873020 0.948171 0.313849 S\n0.626980 0.051829 0.813849 S\n0.126980 0.448171 0.186151 S\n",
"nsites": 24,
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"elements": [
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"volume": 406.9412840116705,
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"formula_full": "Co8 Sb8 S8",
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"spacegroup": 61
},
{
"id": "mp-1103508",
"created_at": "2022-09-04T14:40:19.435389Z",
"structure_string": "Sr3 Mg1 Ta2 O9\n1.0\n2.860130 -4.953890 0.000000\n2.860130 4.953890 0.000000\n0.000000 0.000000 7.032658\nSr Mg Ta O\n3 1 2 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.326284 Sr\n0.333333 0.666667 0.673716 Sr\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.818938 Ta\n0.333333 0.666667 0.181062 Ta\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.831496 0.662991 0.672946 O\n0.831496 0.168504 0.672946 O\n0.337009 0.168504 0.672946 O\n0.168504 0.337009 0.327054 O\n0.168504 0.831496 0.327054 O\n0.662991 0.831496 0.327054 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Sr-Ta",
"density": 6.608014330787664,
"density_atomic": 0.07526787119474093,
"volume": 199.2882190223027,
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"formula_full": "Sr3 Mg1 Ta2 O9",
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"energy": -126.42991065,
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},
{
"id": "mp-1095603",
"created_at": "2022-09-04T14:40:19.445272Z",
"structure_string": "Y4 As4 Se4\n1.0\n3.912703 0.000000 0.000000\n0.000000 3.940294 0.000000\n0.000000 0.000000 17.658465\nY As Se\n4 4 4\ndirect\n0.750000 0.240568 0.860886 Y\n0.750000 0.259432 0.360886 Y\n0.250000 0.759432 0.139114 Y\n0.250000 0.740568 0.639114 Y\n0.250000 0.215642 0.501203 As\n0.250000 0.284358 0.001203 As\n0.750000 0.784358 0.498797 As\n0.750000 0.715642 0.998797 As\n0.750000 0.242682 0.687808 Se\n0.750000 0.257318 0.187808 Se\n0.250000 0.757318 0.312192 Se\n0.250000 0.742682 0.812192 Se\n",
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"elements": [
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"density": 5.923479133717044,
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"volume": 272.2440893294467,
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"formula_full": "Y4 As4 Se4",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:06.832000Z",
"spacegroup": 62
},
{
"id": "mp-18510",
"created_at": "2022-09-04T14:40:19.085731Z",
"structure_string": "Sr8 Si4 O16\n1.0\n7.165295 0.000000 0.000000\n0.000000 5.757526 0.000000\n0.000000 5.176592 9.842214\nSr Si O\n8 4 16\ndirect\n0.501468 0.027828 0.198021 Sr\n0.001468 0.972172 0.301979 Sr\n0.498532 0.972172 0.801979 Sr\n0.998532 0.027828 0.698021 Sr\n0.159974 0.311289 0.924559 Sr\n0.659974 0.688711 0.575441 Sr\n0.840026 0.688711 0.075441 Sr\n0.340026 0.311289 0.424559 Sr\n0.721017 0.340727 0.918489 Si\n0.221017 0.659273 0.581511 Si\n0.278983 0.659273 0.081511 Si\n0.778983 0.340727 0.418489 Si\n0.764203 0.654914 0.819095 O\n0.264203 0.345086 0.680905 O\n0.235797 0.345086 0.180905 O\n0.735797 0.654914 0.319095 O\n0.824070 0.154239 0.860468 O\n0.324070 0.845761 0.639532 O\n0.175930 0.845761 0.139532 O\n0.675930 0.154239 0.360468 O\n0.818994 0.251430 0.069875 O\n0.318994 0.748570 0.430125 O\n0.181006 0.748570 0.930125 O\n0.681006 0.251430 0.569875 O\n0.003574 0.286375 0.432315 O\n0.503574 0.713625 0.067685 O\n0.996426 0.713625 0.567685 O\n0.496426 0.286375 0.932315 O\n",
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],
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"density": 4.373033363125433,
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"volume": 406.03436022025693,
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"formula_full": "Sr8 Si4 O16",
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{
"id": "mp-1182993",
"created_at": "2022-09-04T14:40:19.087044Z",
"structure_string": "Al4 C28 I4 N4\n1.0\n-4.592785 5.474207 7.817298\n4.592785 -5.474207 7.817298\n4.592785 5.474207 -7.817298\nAl C I N\n4 28 4 4\ndirect\n0.089141 0.104961 0.285850 Al\n0.910859 0.196709 0.015820 Al\n0.180889 0.696709 0.785850 Al\n0.819111 0.604961 0.515820 Al\n0.157250 0.899897 0.210292 C\n0.842750 0.053042 0.742647 C\n0.310396 0.553042 0.710292 C\n0.689604 0.399897 0.242647 C\n0.184909 0.231177 0.260253 C\n0.815091 0.075344 0.046268 C\n0.029077 0.575344 0.760253 C\n0.970923 0.731177 0.546268 C\n0.189267 0.010131 0.404293 C\n0.810733 0.215026 0.820864 C\n0.394162 0.715026 0.904293 C\n0.605838 0.510131 0.320864 C\n0.786842 0.071715 0.373330 C\n0.213158 0.586488 0.284873 C\n0.301615 0.086488 0.873330 C\n0.698385 0.571715 0.784873 C\n0.795300 0.108697 0.641456 C\n0.204700 0.846156 0.313397 C\n0.532759 0.346156 0.141456 C\n0.467241 0.608697 0.813397 C\n0.764486 0.077529 0.485177 C\n0.235514 0.720690 0.313043 C\n0.407647 0.220690 0.985177 C\n0.592353 0.577529 0.813043 C\n0.874084 0.090421 0.204134 C\n0.125916 0.330050 0.216337 C\n0.113713 0.830050 0.704134 C\n0.886287 0.590421 0.716337 C\n0.409448 0.231368 0.352051 I\n0.590552 0.942603 0.821919 I\n0.120684 0.442603 0.852051 I\n0.879316 0.731368 0.321919 I\n0.793548 0.060155 0.253788 N\n0.206452 0.460240 0.266607 N\n0.193633 0.960240 0.753788 N\n0.806367 0.560155 0.766607 N\n",
"nsites": 40,
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],
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"formula_full": "Al4 C28 I4 N4",
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},
{
"id": "mp-1179023",
"created_at": "2022-09-04T14:40:19.093396Z",
"structure_string": "Sr4 Zn4 Sb8\n1.0\n4.443727 0.000000 0.000000\n0.000000 4.485827 0.000000\n0.000000 0.000000 23.049712\nSr Zn Sb\n4 4 8\ndirect\n0.250000 0.771552 0.615823 Sr\n0.750000 0.228448 0.384177 Sr\n0.750000 0.271552 0.884177 Sr\n0.250000 0.728448 0.115823 Sr\n0.250000 0.275121 0.750001 Zn\n0.750000 0.724879 0.249999 Zn\n0.750000 0.775121 0.749999 Zn\n0.250000 0.224879 0.250001 Zn\n0.250000 0.216038 0.001078 Sb\n0.750000 0.783962 0.998922 Sb\n0.750000 0.716038 0.498922 Sb\n0.250000 0.283962 0.501078 Sb\n0.250000 0.726124 0.323529 Sb\n0.750000 0.273876 0.676471 Sb\n0.750000 0.226124 0.176471 Sb\n0.250000 0.773876 0.823529 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.732585668537391,
"density_atomic": 0.03482287215614825,
"volume": 459.4681314124479,
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"formula_full": "Sr4 Zn4 Sb8",
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"formula_anonymous": "ABC2",
"energy": -55.39029953,
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{
"id": "mp-1173534",
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"structure_string": "Nd4 Nb12 O36\n1.0\n11.891423 0.072468 11.895348\n7.917569 5.654944 7.921494\n-1.699023 0.024206 9.628017\nNd Nb O\n4 12 36\ndirect\n0.000000 0.000000 0.000000 Nd\n0.333223 0.001567 0.998762 Nd\n0.666777 0.998433 0.001238 Nd\n0.500000 0.500000 0.000000 Nd\n0.075393 0.009062 0.257455 Nb\n0.415284 0.001131 0.252682 Nb\n0.249410 0.006787 0.737899 Nb\n0.243506 0.500297 0.262101 Nb\n0.084382 0.499203 0.747318 Nb\n0.750590 0.993213 0.262101 Nb\n0.584716 0.998869 0.747318 Nb\n0.582696 0.501759 0.257455 Nb\n0.417304 0.498241 0.742545 Nb\n0.924607 0.990938 0.742545 Nb\n0.915618 0.500797 0.252682 Nb\n0.756494 0.499703 0.737899 Nb\n0.000000 0.000000 0.500000 O\n0.175255 0.986141 0.000757 O\n0.011525 0.243576 0.231082 O\n0.000000 0.500000 0.000000 O\n0.179374 0.231788 0.230089 O\n0.500000 0.000000 0.000000 O\n0.334094 0.998917 0.499290 O\n0.343759 0.247533 0.230669 O\n0.165719 0.242989 0.769331 O\n0.998190 0.776081 0.229349 O\n0.166395 0.500594 0.500710 O\n0.337407 0.501197 0.999243 O\n0.511991 0.245886 0.218138 O\n0.332701 0.231886 0.770011 O\n0.190473 0.735261 0.220628 O\n0.824745 0.013859 0.999243 O\n0.665906 0.001083 0.500710 O\n0.663164 0.262570 0.220628 O\n0.497707 0.247192 0.768918 O\n0.342358 0.752886 0.220041 O\n0.150983 0.777592 0.769459 O\n0.500000 0.500000 0.500000 O\n0.662593 0.498803 0.000757 O\n0.849017 0.222408 0.230541 O\n0.657642 0.247114 0.779959 O\n0.502293 0.752808 0.231082 O\n0.336836 0.737430 0.779372 O\n0.809527 0.264739 0.779372 O\n0.667299 0.768114 0.229989 O\n0.488009 0.754114 0.781862 O\n0.833605 0.499406 0.499290 O\n0.001810 0.223919 0.770651 O\n0.656241 0.752467 0.769331 O\n0.834281 0.757011 0.230669 O\n0.820626 0.768212 0.769911 O\n0.988475 0.756424 0.768918 O\n",
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"spacegroup": 12
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{
"id": "mp-1075025",
"created_at": "2022-09-04T14:40:19.110276Z",
"structure_string": "Mg6 Si8\n1.0\n5.352971 0.000000 0.000000\n1.309164 6.847476 0.000000\n2.315276 2.534157 6.982504\nMg Si\n6 8\ndirect\n0.055497 0.479980 0.221102 Mg\n0.541501 0.744416 0.116744 Mg\n0.323069 0.734558 0.523807 Mg\n0.056554 0.962030 0.887176 Mg\n0.911605 0.417412 0.634219 Mg\n0.697265 0.244058 0.129548 Mg\n0.891628 0.829211 0.328859 Si\n0.953357 0.597054 0.868989 Si\n0.540492 0.385611 0.447749 Si\n0.265950 0.136891 0.490548 Si\n0.211442 0.077301 0.204714 Si\n0.477480 0.193334 0.841666 Si\n0.422887 0.564886 0.880545 Si\n0.657832 0.879989 0.677723 Si\n",
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"formula_full": "Mg6 Si8",
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{
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"structure_string": "Li4 Mo8 P4 O32\n1.0\n5.365808 0.000000 0.000000\n0.000000 6.789487 0.000000\n0.000000 0.287361 17.917262\nLi Mo P O\n4 8 4 32\ndirect\n0.788912 0.741226 0.782182 Li\n0.288912 0.258774 0.217818 Li\n0.787706 0.753650 0.291866 Li\n0.287706 0.246350 0.708134 Li\n0.728704 0.842017 0.452835 Mo\n0.229842 0.339797 0.048126 Mo\n0.228704 0.157983 0.547165 Mo\n0.737429 0.993863 0.122253 Mo\n0.729842 0.660203 0.951874 Mo\n0.237429 0.006137 0.877747 Mo\n0.224725 0.498482 0.374530 Mo\n0.724725 0.501518 0.625470 Mo\n0.218854 0.697016 0.189988 P\n0.727061 0.195874 0.305593 P\n0.718854 0.302984 0.810012 P\n0.227061 0.804126 0.694407 P\n0.461483 0.528486 0.991266 O\n0.458327 0.327766 0.607049 O\n0.744957 0.001905 0.352265 O\n0.684264 0.133909 0.224209 O\n0.405072 0.845208 0.159882 O\n0.740798 0.837556 0.042302 O\n0.718179 0.660838 0.544535 O\n0.018978 0.796457 0.915915 O\n0.240798 0.162444 0.957698 O\n0.961483 0.471514 0.008734 O\n0.447254 0.218374 0.810038 O\n0.218179 0.339162 0.455465 O\n0.947254 0.781626 0.189962 O\n0.280165 0.646293 0.272819 O\n0.230744 0.496168 0.148893 O\n0.469600 0.682794 0.689070 O\n0.958327 0.672234 0.392951 O\n0.029071 0.146200 0.109204 O\n0.730744 0.503832 0.851107 O\n0.244957 0.998095 0.647735 O\n0.529071 0.853800 0.890796 O\n0.990064 0.689442 0.675220 O\n0.969600 0.317206 0.310930 O\n0.469111 0.685303 0.411654 O\n0.969111 0.314697 0.588346 O\n0.518978 0.203543 0.084085 O\n0.905072 0.154792 0.840118 O\n0.780165 0.353707 0.727181 O\n0.473899 0.012750 0.503043 O\n0.973899 0.987250 0.496957 O\n0.490064 0.310558 0.324780 O\n0.184264 0.866091 0.775791 O\n",
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"elements": [
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"P",
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],
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"volume_molar": 8.189424795245928,
"formula_full": "Li4 Mo8 P4 O32",
"formula_reduced": "LiMo2PO8",
"formula_anonymous": "ABC2D8",
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"band_gap": 0.9058,
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"updated_at": "2021-11-28T01:34:53.708000Z",
"spacegroup": 4
},
{
"id": "mp-1278251",
"created_at": "2022-09-04T14:40:19.119118Z",
"structure_string": "Sr2 La2 Ti2 Mn2 O12\n1.0\n-2.854705 4.915033 0.000495\n0.039369 3.300213 9.087483\n2.760514 4.860932 0.044320\nSr La Ti Mn O\n2 2 2 2 12\ndirect\n0.867899 0.373979 0.876115 Sr\n0.386438 0.874988 0.374523 Sr\n0.633688 0.121093 0.625781 La\n0.113502 0.619194 0.127687 La\n0.488098 0.497980 0.506607 Ti\n0.012916 0.997631 0.995800 Ti\n0.250550 0.249543 0.250906 Mn\n0.750071 0.750213 0.749500 Mn\n0.961688 0.870792 0.838913 O\n0.400581 0.384530 0.314522 O\n0.404254 0.886679 0.912541 O\n0.834272 0.377824 0.435426 O\n0.839752 0.878206 0.376782 O\n0.310697 0.372459 0.875079 O\n0.097449 0.619165 0.569080 O\n0.667984 0.123689 0.041022 O\n0.672465 0.627101 0.126601 O\n0.206063 0.127502 0.621914 O\n0.522741 0.626280 0.683751 O\n0.078887 0.121150 0.197446 O\n",
"nsites": 20,
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"elements": [
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"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.67352120338355,
"density_atomic": 0.08033054598349983,
"volume": 248.97129423355432,
"volume_molar": 7.496700895369202,
"formula_full": "Sr2 La2 Ti2 Mn2 O12",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -171.88525589,
"energy_per_atom": -8.5942627945,
"energy_above_hull": null,
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"energy_uncorrected": -160.30525589,
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"updated_at": "2021-11-28T01:34:52.323000Z",
"spacegroup": 1
},
{
"id": "mp-1197255",
"created_at": "2022-09-04T14:40:19.122417Z",
"structure_string": "Hg4 N16 Cl8 O32\n1.0\n10.810561 0.000000 0.000000\n0.000000 8.113700 0.000000\n0.000000 7.846543 13.541107\nHg N Cl O\n4 16 8 32\ndirect\n0.268014 0.841598 0.404497 Hg\n0.768014 0.158402 0.095503 Hg\n0.731986 0.158402 0.595503 Hg\n0.231986 0.841598 0.904497 Hg\n0.480401 0.867227 0.382017 N\n0.980401 0.132773 0.117983 N\n0.519599 0.132773 0.617983 N\n0.019599 0.867227 0.882017 N\n0.201186 0.154097 0.347748 N\n0.701186 0.845903 0.152252 N\n0.798814 0.845903 0.652252 N\n0.298814 0.154097 0.847748 N\n0.175565 0.655134 0.556844 N\n0.675565 0.344866 0.943156 N\n0.824435 0.344866 0.443156 N\n0.324435 0.655134 0.056844 N\n0.204441 0.693975 0.314958 N\n0.704441 0.306025 0.185042 N\n0.795559 0.306025 0.685042 N\n0.295559 0.693975 0.814958 N\n0.497843 0.401288 0.348395 Cl\n0.997843 0.598712 0.151605 Cl\n0.502157 0.598712 0.651605 Cl\n0.002157 0.401288 0.848395 Cl\n0.372050 0.140363 0.097612 Cl\n0.872050 0.859637 0.402388 Cl\n0.627950 0.859637 0.902388 Cl\n0.127950 0.140363 0.597612 Cl\n0.578467 0.551062 0.340861 O\n0.078467 0.448938 0.159139 O\n0.421533 0.448938 0.659139 O\n0.921533 0.551062 0.840861 O\n0.394605 0.369470 0.416598 O\n0.894605 0.630530 0.083402 O\n0.605395 0.630530 0.583402 O\n0.105395 0.369470 0.916598 O\n0.566725 0.219704 0.392792 O\n0.066725 0.780296 0.107208 O\n0.433275 0.780296 0.607208 O\n0.933275 0.219704 0.892792 O\n0.448891 0.447101 0.253089 O\n0.948891 0.552899 0.246911 O\n0.551109 0.552899 0.746911 O\n0.051109 0.447101 0.753089 O\n0.334923 0.967693 0.095724 O\n0.834923 0.032307 0.404276 O\n0.665077 0.032307 0.904276 O\n0.165077 0.967693 0.595724 O\n0.484541 0.098088 0.157629 O\n0.984541 0.901912 0.342371 O\n0.515459 0.901912 0.842371 O\n0.015459 0.098088 0.657629 O\n0.271533 0.182494 0.146942 O\n0.771533 0.817506 0.353058 O\n0.728467 0.817506 0.853058 O\n0.228467 0.182494 0.646942 O\n0.392937 0.296695 0.999150 O\n0.892937 0.703305 0.500850 O\n0.607063 0.703305 0.000850 O\n0.107063 0.296695 0.499150 O\n",
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"elements": [
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],
"chemical_system": "Cl-Hg-N-O",
"density": 2.5473773585193302,
"density_atomic": 0.05051611031992741,
"volume": 1187.7399035675837,
"volume_molar": 11.921228142588026,
"formula_full": "Hg4 N16 Cl8 O32",
"formula_reduced": "HgN4(ClO4)2",
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"energy": -240.901843,
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"updated_at": "2021-11-28T01:35:02.778000Z",
"spacegroup": 14
}
]
}