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{
"id": "jvasp-119102",
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"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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{
"id": "jvasp-119099",
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"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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{
"id": "jvasp-119098",
"created_at": "2022-09-04T14:38:48.549407Z",
"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-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-119094",
"created_at": "2022-09-04T14:38:50.905588Z",
"updated_at": "2022-09-04T14:38:50.905613Z",
"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-119093",
"created_at": "2022-09-04T14:38:34.263622Z",
"updated_at": "2022-09-04T14:38:34.263659Z",
"structure_string": "La3 Al4 Si6\n1.0\n4.217381 0.000000 0.000000\n-2.108690 3.652359 0.000000\n0.000000 -0.000000 18.460697\nLa Al Si\n3 4 6\ndirect\n0.000000 0.000000 0.113284 La\n0.000000 0.000000 0.886716 La\n0.000000 0.000000 0.500000 La\n0.333333 0.666667 0.743265 Al\n0.666667 0.333333 0.256735 Al\n0.333333 0.666667 0.360462 Al\n0.666667 0.333333 0.639538 Al\n0.333333 0.666667 0.604262 Si\n0.666667 0.333333 0.395738 Si\n0.333333 0.666667 0.996056 Si\n0.666667 0.333333 0.003944 Si\n0.333333 0.666667 0.221768 Si\n0.666667 0.333333 0.778232 Si\n",
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"created_at": "2022-09-04T14:38:34.241636Z",
"updated_at": "2022-09-04T14:38:34.241661Z",
"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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"created_at": "2022-09-04T14:38:34.225774Z",
"updated_at": "2022-09-04T14:38:34.225795Z",
"structure_string": "Mg4 Mn2 Ga6\n1.0\n5.051197 -0.002126 0.000000\n-2.194369 4.549652 0.000000\n0.000000 -0.000000 8.438482\nMg Mn Ga\n4 2 6\ndirect\n0.672569 0.327430 0.066319 Mg\n0.327431 0.672569 0.933680 Mg\n0.327431 0.672569 0.566319 Mg\n0.672569 0.327430 0.433681 Mg\n0.845622 0.154378 0.750000 Mn\n0.154378 0.845621 0.250000 Mn\n0.831190 0.639150 0.750000 Ga\n0.168810 0.360849 0.250000 Ga\n0.360849 0.168809 0.750000 Ga\n0.639151 0.831189 0.250000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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{
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"created_at": "2022-09-04T14:38:50.843043Z",
"updated_at": "2022-09-04T14:38:50.843063Z",
"structure_string": "Na10 Tb2 O12\n1.0\n5.877013 -0.019443 0.526369\n-3.004052 5.051270 0.526369\n-0.017765 -0.031115 11.058976\nTb Na O\n2 10 12\ndirect\n0.084137 0.915863 0.250000 Tb\n0.915862 0.084136 0.750000 Tb\n0.821538 0.643112 0.000015 Na\n0.178462 0.356889 -0.000015 Na\n0.356888 0.178462 0.499985 Na\n0.643111 0.821538 0.500016 Na\n0.583333 0.416666 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.749993 0.250007 0.250000 Na\n0.250006 0.749992 0.750000 Na\n0.416666 0.583334 0.250000 Na\n-0.000000 0.500000 0.500000 Na\n0.188180 0.042188 0.870110 O\n0.811819 0.957811 0.129891 O\n0.729475 0.564100 0.368844 O\n0.270524 0.435900 0.631157 O\n0.435900 0.270525 0.131156 O\n0.122558 0.641932 0.131195 O\n0.877441 0.358067 0.868805 O\n0.358067 0.877442 0.368805 O\n0.641932 0.122557 0.631195 O\n0.042189 0.188181 0.370109 O\n0.564099 0.729475 0.868844 O\n0.957810 0.811818 0.629891 O\n",
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"density_atomic": 0.03253936387632314,
"volume": 368.78409933304346,
"volume_molar": 18.507247968611747,
"formula_full": "Na4 Tl8",
"formula_reduced": "NaTl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0950420833333333,
"spacegroup": 227
}
]
}