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{
"id": "jvasp-119092",
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"structure_string": "Li2 Dy2 S4 O16\n1.0\n7.486568 -0.000000 0.000000\n0.000000 7.486568 0.000000\n-0.000000 -0.000000 5.849598\nLi Dy S O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n-0.000000 0.500000 0.250000 Dy\n0.500000 0.000000 0.750000 Dy\n0.776478 0.723523 0.750000 S\n0.223522 0.276478 0.750000 S\n0.723523 0.223522 0.250000 S\n0.276478 0.776478 0.250000 S\n0.708206 0.405401 0.346421 O\n0.291795 0.594600 0.346421 O\n0.094599 0.791795 0.153579 O\n0.905401 0.208205 0.153579 O\n0.405401 0.291795 0.653579 O\n0.594600 0.708206 0.653579 O\n0.185530 0.414388 0.932530 O\n0.414388 0.814471 0.067470 O\n0.314470 0.914388 0.432530 O\n0.685530 0.085612 0.432530 O\n0.208205 0.094599 0.846421 O\n0.585613 0.185530 0.067470 O\n0.085612 0.314470 0.567470 O\n0.914388 0.685530 0.567470 O\n0.814471 0.585613 0.932530 O\n0.791795 0.905401 0.846421 O\n",
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{
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"structure_string": "K2 Mn2 P6 O18\n1.0\n6.703271 0.000000 0.000000\n-3.351635 5.805203 0.000000\n-0.000000 -0.000000 9.993029\nK Mn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666666 0.333333 -0.000000 Mn\n0.666666 0.333333 0.500000 Mn\n0.053950 0.436623 0.750000 P\n0.053950 0.617328 0.250000 P\n0.563376 0.617328 0.750000 P\n0.563376 0.946049 0.250000 P\n0.382671 0.436623 0.250000 P\n0.382671 0.946049 0.750000 P\n0.398092 0.066989 0.878920 O\n0.292054 0.861275 0.250000 O\n0.138724 0.707944 0.750000 O\n0.569219 0.707944 0.250000 O\n0.138724 0.430780 0.250000 O\n0.668897 0.601908 0.878920 O\n0.668897 0.601908 0.621080 O\n0.668897 0.066989 0.378920 O\n0.933011 0.331103 0.621080 O\n0.398092 0.066989 0.621080 O\n0.398091 0.331103 0.378920 O\n0.668897 0.066989 0.121080 O\n0.569219 0.861275 0.750000 O\n0.933010 0.601908 0.378920 O\n0.398091 0.331103 0.121080 O\n0.933010 0.601908 0.121080 O\n0.933011 0.331103 0.878920 O\n0.292055 0.430780 0.750000 O\n",
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{
"id": "jvasp-119097",
"created_at": "2022-09-04T14:38:34.387714Z",
"updated_at": "2022-09-04T14:38:34.387747Z",
"structure_string": "K6 Mo6 Se8 C6 N4\n1.0\n9.120568 0.045201 -2.396244\n-5.415364 7.338981 -2.396244\n-0.022681 -0.045201 9.430071\nK Mo Se C N\n6 6 8 6 4\ndirect\n0.871759 0.780881 0.652641 K\n0.128241 0.219119 0.347360 K\n0.780882 0.128241 0.909124 K\n0.219119 0.871759 0.090877 K\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.343073 0.554191 0.897264 Mo\n0.656927 0.445809 0.102737 Mo\n0.445810 0.343073 0.788882 Mo\n0.292319 0.292319 0.000000 Mo\n0.707681 0.707681 0.000001 Mo\n0.554191 0.656927 0.211119 Mo\n0.896342 0.789549 0.301990 Se\n0.210451 0.512440 0.106792 Se\n0.789549 0.487559 0.893209 Se\n0.405649 0.103659 0.893209 Se\n0.103659 0.210451 0.698011 Se\n0.594351 0.896341 0.106792 Se\n0.512441 0.405649 0.301990 Se\n0.607210 0.837529 0.444740 Se\n0.162471 0.607210 0.769680 C\n0.837530 0.392790 0.230321 C\n0.392790 0.162471 0.555261 C\n0.066115 0.066115 0.000000 C\n0.933885 0.933884 0.000001 C\n0.487560 0.594351 0.698011 C\n0.936813 0.366954 0.303768 N\n0.633047 0.936813 0.569861 N\n0.366954 0.063187 0.430141 N\n0.063187 0.633046 0.696233 N\n",
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{
"id": "jvasp-119098",
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"updated_at": "2022-09-04T14:38:48.549415Z",
"structure_string": "Ho4 Mo4 O20\n1.0\n12.392676 0.000000 0.000000\n-0.000000 4.730139 2.363358\n-0.000000 0.102854 6.838032\nHo Mo O\n4 4 20\ndirect\n0.058865 0.656839 0.716721 Ho\n0.941135 0.343160 0.283280 Ho\n0.558865 0.343160 0.783280 Ho\n0.441135 0.656840 0.216721 Ho\n0.363482 0.913379 0.647703 Mo\n0.636518 0.086620 0.352297 Mo\n0.863482 0.086620 0.852297 Mo\n0.136518 0.913379 0.147703 Mo\n0.057481 0.706591 0.040923 O\n0.235120 0.769845 0.737044 O\n0.764881 0.230154 0.262956 O\n0.339638 0.233515 0.414185 O\n0.264880 0.769846 0.237044 O\n0.660363 0.766485 0.585816 O\n0.942520 0.293408 0.959077 O\n0.735120 0.230153 0.762956 O\n0.557481 0.293408 0.459077 O\n0.078230 0.018710 0.344435 O\n0.578231 0.981290 0.155565 O\n0.421770 0.018709 0.844435 O\n0.160362 0.233514 0.914185 O\n0.921770 0.981290 0.655565 O\n0.057831 0.457315 0.486800 O\n0.942170 0.542684 0.513201 O\n0.557831 0.542684 0.013201 O\n0.442170 0.457315 0.986800 O\n0.442520 0.706591 0.540923 O\n0.839638 0.766485 0.085816 O\n",
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{
"id": "jvasp-119099",
"created_at": "2022-09-04T14:38:52.718780Z",
"updated_at": "2022-09-04T14:38:52.718809Z",
"structure_string": "Ho6 Sb8 Pd16\n1.0\n8.105172 -0.000000 4.679523\n2.701724 7.641629 4.679523\n-0.000000 -0.000000 9.359046\nHo Sb Pd\n6 8 16\ndirect\n0.725639 0.274361 0.274361 Ho\n0.274360 0.725639 0.725639 Ho\n0.274360 0.725639 0.274361 Ho\n0.725639 0.274361 0.725639 Ho\n0.274361 0.274361 0.725639 Ho\n0.725639 0.725639 0.274361 Ho\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.500000 -0.000000 Sb\n0.333891 0.333891 0.333891 Pd\n0.666109 0.001674 0.666109 Pd\n0.666108 0.666109 0.001674 Pd\n0.333891 0.998326 0.333891 Pd\n0.333891 0.333891 0.998326 Pd\n0.666108 0.666109 0.666109 Pd\n0.355733 0.881423 0.881423 Pd\n0.118577 0.118577 0.118577 Pd\n0.881422 0.355733 0.881423 Pd\n0.881422 0.881423 0.355733 Pd\n0.118577 0.644267 0.118577 Pd\n0.118577 0.118577 0.644267 Pd\n0.881422 0.881423 0.881423 Pd\n0.998326 0.333891 0.333891 Pd\n0.644267 0.118577 0.118577 Pd\n0.001674 0.666109 0.666109 Pd\n",
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"created_at": "2022-09-04T14:38:34.505629Z",
"updated_at": "2022-09-04T14:38:34.505656Z",
"structure_string": "Er4 Te4 As4\n1.0\n4.057643 -0.000000 0.000000\n0.000000 7.496349 0.000000\n0.000000 -0.000000 9.854697\nEr Te As\n4 4 4\ndirect\n0.250000 0.733155 0.841863 Er\n0.749999 0.266845 0.158137 Er\n0.749999 0.766845 0.341863 Er\n0.250000 0.233155 0.658137 Er\n0.250000 0.582881 0.149018 Te\n0.749999 0.417119 0.850983 Te\n0.749999 0.917119 0.649018 Te\n0.250000 0.082881 0.350982 Te\n0.250000 0.599517 0.540338 As\n0.749999 0.400484 0.459662 As\n0.749999 0.900484 0.040338 As\n0.250000 0.099516 0.959662 As\n",
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"created_at": "2022-09-04T14:38:50.991242Z",
"updated_at": "2022-09-04T14:38:50.991270Z",
"structure_string": "Ga5 Cu1 Se8\n1.0\n5.507931 -0.000000 0.000000\n0.000000 5.507931 0.000000\n-0.000000 -0.000000 11.217505\nGa Cu Se\n5 1 8\ndirect\n-0.000000 0.500000 0.255433 Ga\n0.500000 0.000000 0.744567 Ga\n-0.000000 0.500000 0.744567 Ga\n0.500000 0.000000 0.255433 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.269756 0.269756 0.114750 Se\n0.730244 0.730244 0.114750 Se\n0.269756 0.730244 0.885250 Se\n0.730244 0.269756 0.885250 Se\n0.235657 0.235657 0.615975 Se\n0.764343 0.764343 0.615975 Se\n0.235657 0.764343 0.384025 Se\n0.764343 0.235657 0.384025 Se\n",
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"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n4.771358 0.069725 -1.493913\n-1.882365 7.316630 -0.843892\n0.067134 0.054965 7.596826\nFe P H C O\n2 2 6 2 14\ndirect\n0.466263 0.700097 0.743188 Fe\n0.533736 0.299903 0.256813 Fe\n0.856458 0.713383 0.452124 P\n0.143540 0.286617 0.547876 P\n0.041178 0.328549 0.040441 H\n0.756291 0.602771 0.080825 H\n0.958821 0.671451 0.959560 H\n0.247059 0.017769 0.602809 H\n0.752939 0.982231 0.397192 H\n0.243707 0.397230 0.919176 H\n0.625733 0.052799 0.973943 C\n0.374265 0.947201 0.026058 C\n0.273408 0.146664 0.665092 O\n0.293116 0.029112 0.146764 O\n0.706882 0.970888 0.853236 O\n0.199063 0.457415 0.694131 O\n0.800936 0.542585 0.305870 O\n0.726591 0.853337 0.334909 O\n0.706273 0.670998 0.597103 O\n0.270108 0.783961 0.940603 O\n0.242767 0.383845 0.047436 O\n0.757232 0.616155 0.952565 O\n0.293726 0.329003 0.402898 O\n0.181897 0.795552 0.549255 O\n0.729891 0.216039 0.059398 O\n0.818102 0.204448 0.450746 O\n",
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"updated_at": "2022-09-04T14:38:34.612599Z",
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"structure_string": "Er4 Al18 Pd6\n1.0\n7.626344 0.008253 0.000000\n-3.772946 6.627674 0.000000\n0.000000 -0.000000 9.449468\nEr Al Pd\n4 18 6\ndirect\n0.994440 0.669855 0.250000 Er\n0.005558 0.330144 0.750000 Er\n0.669854 0.994441 0.250000 Er\n0.330144 0.005558 0.750000 Er\n0.452657 0.662772 0.750000 Al\n0.547342 0.337227 0.250000 Al\n0.662772 0.452657 0.750000 Al\n0.337227 0.547342 0.250000 Al\n0.332915 0.332915 0.937816 Al\n0.667083 0.667084 0.062184 Al\n0.667083 0.667084 0.437816 Al\n0.332915 0.332915 0.562184 Al\n0.334838 0.999928 0.076867 Al\n0.665161 0.000071 0.576867 Al\n0.999928 0.334838 0.423133 Al\n0.334838 0.999928 0.423133 Al\n0.000070 0.665161 0.576867 Al\n0.000070 0.665161 0.923133 Al\n0.999928 0.334838 0.076867 Al\n0.871604 0.871604 0.750000 Al\n0.128395 0.128395 0.250000 Al\n0.665161 0.000071 0.923133 Al\n0.000000 0.000000 0.000000 Pd\n0.671639 0.328359 -0.000000 Pd\n0.328359 0.671640 -0.000000 Pd\n0.328359 0.671640 0.500000 Pd\n0.671639 0.328359 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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"created_at": "2022-09-04T14:38:34.708939Z",
"updated_at": "2022-09-04T14:38:34.708965Z",
"structure_string": "Er4 Si10 Rh6\n1.0\n7.849834 0.008391 -2.111841\n-1.534251 5.151106 -6.098527\n-0.027554 -0.008391 8.128900\nEr Si Rh\n4 10 6\ndirect\n0.637115 0.867877 0.769238 Er\n0.362885 0.132124 0.230763 Er\n0.098639 0.367877 0.730763 Er\n0.901361 0.632123 0.269237 Er\n0.000000 0.250000 0.250000 Si\n0.000001 0.750001 0.750000 Si\n0.237051 0.895389 0.341663 Si\n0.762949 0.104612 0.658338 Si\n0.553727 0.395389 0.158338 Si\n0.278461 0.528462 0.250000 Si\n0.721539 0.471539 0.750000 Si\n0.721539 0.971540 0.250000 Si\n0.278461 0.028461 0.750000 Si\n0.446273 0.604612 0.841663 Si\n0.500000 0.750001 0.250000 Rh\n0.250293 0.640491 0.609803 Rh\n0.749707 0.359510 0.390198 Rh\n0.030689 0.140491 0.890198 Rh\n0.969312 0.859510 0.109802 Rh\n0.500000 0.250000 0.750000 Rh\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Si",
"Rh"
],
"chemical_system": "Er-Rh-Si",
"density": 7.933019062157373,
"density_atomic": 0.06096219730009173,
"volume": 328.0721641568833,
"volume_molar": 9.878483759952891,
"formula_full": "Er4 Si10 Rh6",
"formula_reduced": "Er2Si5Rh3",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 3.1541612,
"spacegroup": 72
}
]
}