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{
"id": "jvasp-98776",
"created_at": "2022-09-04T14:35:44.747875Z",
"updated_at": "2022-09-04T14:35:44.747901Z",
"structure_string": "Si16 O32\n1.0\n4.966429 0.001865 -0.072412\n-2.381590 11.947439 -2.874950\n-0.079527 0.126437 14.875628\nSi O\n16 32\ndirect\n0.879519 0.906188 0.355435 Si\n0.320578 0.784009 0.272502 Si\n0.212853 0.580033 0.370237 Si\n0.161730 0.147728 0.443576 Si\n0.787148 0.419968 0.629764 Si\n0.838270 0.852273 0.556425 Si\n0.274425 0.713046 0.570789 Si\n0.679422 0.215992 0.727499 Si\n0.357168 0.560447 0.700344 Si\n0.120481 0.093813 0.644565 Si\n0.215791 0.529781 0.891927 Si\n0.346037 0.613377 0.096834 Si\n0.653963 0.386624 0.903166 Si\n0.642832 0.439553 0.299657 Si\n0.725575 0.286954 0.429212 Si\n0.784210 0.470220 0.108073 Si\n0.030931 0.035245 0.366629 O\n0.101703 0.128510 0.546099 O\n0.329952 0.670573 0.663427 O\n0.508866 0.821419 0.566080 O\n0.491134 0.178582 0.433921 O\n0.886444 0.480951 0.872387 O\n0.027722 0.823705 0.281031 O\n0.437200 0.109144 0.683091 O\n0.641436 0.577064 0.105884 O\n-0.023917 0.749146 0.572393 O\n0.279952 0.610849 0.481574 O\n0.662964 0.312065 0.670477 O\n0.720048 0.389152 0.518427 O\n0.898297 0.871491 0.453901 O\n0.358564 0.422937 0.894117 O\n0.641950 0.264483 0.836244 O\n0.969069 0.964756 0.633371 O\n0.722757 0.380138 0.009099 O\n0.972278 0.176296 0.718969 O\n0.118074 0.453303 0.652280 O\n0.348129 0.473890 0.323888 O\n0.023917 0.250854 0.427607 O\n0.562800 0.890857 0.316910 O\n0.670048 0.329428 0.336573 O\n0.881926 0.546697 0.347721 O\n0.668878 0.408775 0.188475 O\n0.337036 0.687936 0.329524 O\n0.651872 0.526111 0.676113 O\n0.358050 0.735518 0.163756 O\n0.113556 0.519050 0.127614 O\n0.277243 0.619862 0.990901 O\n0.331122 0.591225 0.811525 O\n",
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{
"id": "jvasp-81252",
"created_at": "2022-09-04T14:37:13.052911Z",
"updated_at": "2022-09-04T14:37:13.052933Z",
"structure_string": "Zr2 Cu1 Pt1\n1.0\n-8.797051 -0.000000 -5.078980\n-9.249387 0.238622 5.862450\n-6.127967 9.067333 0.455991\nZr Cu Pt\n2 1 1\ndirect\n0.738069 -0.000000 0.000000 Zr\n0.261931 -0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 0.000000 Pt\n",
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"formula_full": "Zr2 Cu1 Pt1",
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"spacegroup": 71
},
{
"id": "jvasp-22883",
"created_at": "2022-09-04T14:37:48.104213Z",
"updated_at": "2022-09-04T14:37:48.104231Z",
"structure_string": "K4 Hg6 Ge4 Se16\n1.0\n6.679215 -0.078821 0.000000\n-1.073002 6.592935 -0.000000\n0.000000 0.000000 20.144776\nK Hg Ge Se\n4 6 4 16\ndirect\n0.104125 0.527434 0.620671 K\n0.527435 0.104125 0.379330 K\n0.604125 0.027435 0.879330 K\n0.027435 0.604124 0.120671 K\n0.584556 0.673537 0.259278 Hg\n0.673538 0.584555 0.740723 Hg\n0.084556 0.173538 0.240722 Hg\n0.173538 0.084555 0.759278 Hg\n0.466688 0.466688 0.000000 Hg\n0.966689 0.966688 0.500000 Hg\n0.097763 0.530518 0.869051 Ge\n0.530519 0.097763 0.130949 Ge\n0.030518 0.597763 0.369051 Ge\n0.597764 0.030518 0.630949 Ge\n0.173439 0.758338 0.272369 Se\n0.730220 0.208872 0.531120 Se\n0.208873 0.730219 0.468880 Se\n0.136468 0.180888 0.883032 Se\n0.180888 0.136468 0.116968 Se\n0.636468 0.680887 0.616968 Se\n0.680888 0.636467 0.383032 Se\n0.248300 0.074324 0.632352 Se\n0.074324 0.248299 0.367648 Se\n0.748300 0.574323 0.867648 Se\n0.708873 0.230219 0.031120 Se\n0.258339 0.673438 0.772369 Se\n0.673439 0.258339 0.227631 Se\n0.758340 0.173439 0.727632 Se\n0.230219 0.708872 0.968880 Se\n0.574324 0.748299 0.132352 Se\n",
"nsites": 30,
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],
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"formula_full": "K4 Hg6 Ge4 Se16",
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{
"id": "jvasp-54563",
"created_at": "2022-09-04T14:38:36.413234Z",
"updated_at": "2022-09-04T14:38:36.413259Z",
"structure_string": "Rb8 Se20\n1.0\n6.804190 0.000000 0.000000\n0.000000 7.170978 0.000000\n0.000000 0.000000 18.156440\nRb Se\n8 20\ndirect\n0.587414 0.241909 0.160488 Rb\n0.615187 0.414584 0.509450 Rb\n0.912586 0.758091 0.660488 Rb\n0.884813 0.585416 0.009450 Rb\n0.115187 0.085416 0.490550 Rb\n0.384813 0.914585 0.990550 Rb\n0.412586 0.741909 0.339512 Rb\n0.087414 0.258091 0.839512 Rb\n0.079964 0.756426 0.836775 Se\n0.752818 0.135675 0.348050 Se\n0.923430 0.639093 0.374690 Se\n0.420036 0.243575 0.336775 Se\n0.468333 0.128732 0.704801 Se\n0.747182 0.864326 0.848050 Se\n0.601118 0.920237 0.515395 Se\n0.920036 0.256426 0.663225 Se\n0.101118 0.579764 0.484605 Se\n0.076570 0.139093 0.125310 Se\n0.531667 0.628732 0.795199 Se\n0.579964 0.743575 0.163225 Se\n0.247182 0.635675 0.151950 Se\n0.252818 0.364326 0.651950 Se\n0.968333 0.371269 0.295199 Se\n0.031667 0.871269 0.204801 Se\n0.423430 0.860907 0.625310 Se\n0.898882 0.079764 0.015395 Se\n0.576570 0.360907 0.874690 Se\n0.398882 0.420236 0.984605 Se\n",
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],
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"density_atomic": 0.031606216456954744,
"volume": 885.9016718478109,
"volume_molar": 19.05365916923874,
"formula_full": "Rb8 Se20",
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"formula_anonymous": "A2B5",
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"spacegroup": 19
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{
"id": "jvasp-97685",
"created_at": "2022-09-04T14:36:00.983043Z",
"updated_at": "2022-09-04T14:36:00.983071Z",
"structure_string": "Ca12 Mn8 Si12 O48\n1.0\n9.882427 0.000000 -3.493966\n-4.941214 8.558433 -3.493966\n-0.000000 -0.000000 10.481897\nCa Mn Si O\n12 8 12 48\ndirect\n0.875001 0.625000 0.250000 Ca\n0.625001 0.875000 0.749999 Ca\n0.875000 0.749999 0.624999 Ca\n0.625000 0.249999 0.875000 Ca\n0.750001 0.625000 0.875000 Ca\n0.750001 0.125000 0.375000 Ca\n0.250001 0.375000 0.125000 Ca\n0.250000 0.875000 0.624999 Ca\n0.375000 0.749999 0.125000 Ca\n0.125000 0.249999 0.374999 Ca\n0.375001 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 1.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 1.000000 Mn\n0.000000 0.000000 0.500001 Mn\n0.000000 0.500000 1.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250001 0.125000 0.875001 Si\n0.625000 0.749999 0.375000 Si\n0.250000 0.625000 0.374999 Si\n0.375001 0.625000 0.750000 Si\n0.875001 0.125000 0.750000 Si\n0.750001 0.375000 0.625000 Si\n0.125000 0.749999 0.875000 Si\n0.625001 0.375000 0.250000 Si\n0.375000 0.249999 0.625000 Si\n0.750001 0.875000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.875000 0.249999 0.125000 Si\n0.194251 0.204795 0.588431 O\n0.795205 0.411569 0.805749 O\n0.010545 0.305749 0.894181 O\n0.116364 0.605820 0.911569 O\n0.204795 0.588431 0.194251 O\n0.204796 0.116364 0.010545 O\n0.588431 0.194251 0.204795 O\n0.605820 0.194251 0.489456 O\n0.704796 0.694250 0.088431 O\n0.911570 0.295205 0.305749 O\n0.805750 0.795205 0.411569 O\n0.105820 0.616363 0.411569 O\n0.694251 0.088431 0.704795 O\n0.088432 0.704795 0.694251 O\n0.989456 0.795205 0.883635 O\n0.805750 0.510545 0.394180 O\n0.411569 0.105820 0.616364 O\n0.394181 0.805749 0.510544 O\n0.883636 0.989455 0.795204 O\n0.616364 0.411569 0.105820 O\n0.105820 0.989455 0.694251 O\n0.394180 0.088431 0.883636 O\n0.088432 0.883636 0.394180 O\n0.510544 0.616363 0.704795 O\n0.616364 0.704795 0.510544 O\n0.694251 0.105820 0.989455 O\n0.510544 0.394180 0.805749 O\n0.305749 0.911568 0.295204 O\n0.411570 0.805749 0.795205 O\n0.295205 0.489455 0.383635 O\n0.010545 0.204795 0.116364 O\n0.194251 0.489455 0.605819 O\n0.588431 0.894180 0.383635 O\n0.116364 0.010545 0.204795 O\n0.489456 0.605820 0.194251 O\n0.383636 0.588431 0.894180 O\n0.894181 0.010545 0.305749 O\n0.795205 0.883636 0.989455 O\n0.605820 0.911568 0.116363 O\n0.489456 0.383636 0.295204 O\n0.383637 0.295205 0.489455 O\n0.305750 0.894180 0.010544 O\n0.295205 0.305749 0.911569 O\n0.704796 0.510545 0.616363 O\n0.989456 0.694250 0.105819 O\n0.883636 0.394180 0.088430 O\n0.911570 0.116364 0.605820 O\n0.894180 0.383636 0.588431 O\n",
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"density": 3.793763020080778,
"density_atomic": 0.09023857511521388,
"volume": 886.5388210957278,
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"formula_full": "Ca12 Mn8 Si12 O48",
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{
"id": "jvasp-29350",
"created_at": "2022-09-04T14:38:39.325698Z",
"updated_at": "2022-09-04T14:38:39.325716Z",
"structure_string": "Ta13 Se26\n1.0\n8.600047 0.035571 1.957326\n-0.147919 9.167996 2.511693\n0.028436 0.035341 11.268757\nTa Se\n13 26\ndirect\n0.000000 0.000000 0.000000 Ta\n0.640479 0.849258 0.513302 Ta\n0.512104 0.638489 0.848179 Ta\n0.487897 0.361511 0.151821 Ta\n0.849221 0.513159 0.638571 Ta\n0.150780 0.486841 0.361429 Ta\n0.359522 0.150743 0.486698 Ta\n0.930714 0.786664 0.283119 Ta\n0.282051 0.930042 0.786417 Ta\n0.717950 0.069958 0.213583 Ta\n0.786311 0.282721 0.930377 Ta\n0.213690 0.717280 0.069624 Ta\n0.069287 0.213336 0.716881 Ta\n0.483193 0.342644 0.934407 Se\n0.516808 0.657356 0.065593 Se\n0.323820 0.878184 0.556497 Se\n0.676181 0.121816 0.443503 Se\n0.177483 0.421848 0.159181 Se\n0.596529 0.896196 0.749034 Se\n0.403472 0.103804 0.250966 Se\n0.082661 0.194244 0.476773 Se\n0.917340 0.805756 0.523227 Se\n0.140516 0.498395 0.602457 Se\n0.822518 0.578152 0.840819 Se\n0.859484 0.501606 0.397543 Se\n0.624288 0.794502 0.309465 Se\n0.223747 0.644622 0.856451 Se\n0.227432 0.753280 0.292777 Se\n0.772569 0.246720 0.707223 Se\n0.375712 0.205498 0.690535 Se\n0.554390 0.573537 0.628400 Se\n0.006901 0.058043 0.217829 Se\n-0.006900 0.941957 0.782171 Se\n0.304262 0.984284 0.993019 Se\n0.695739 0.015717 0.006981 Se\n0.079706 0.281917 0.919175 Se\n0.920295 0.718083 0.080825 Se\n0.776253 0.355379 0.143549 Se\n0.445610 0.426463 0.371600 Se\n",
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{
"id": "jvasp-23623",
"created_at": "2022-09-04T14:37:41.526646Z",
"updated_at": "2022-09-04T14:37:41.526655Z",
"structure_string": "Nd4 Al12 Pb8 O32\n1.0\n9.611412 -0.000000 0.000000\n-0.000000 9.611412 -0.000000\n0.000000 -0.000000 9.611412\nNd Al Pb O\n4 12 8 32\ndirect\n0.750000 0.250000 0.750000 Nd\n0.250000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.250000 Nd\n0.500000 0.000000 0.250000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.750000 0.500000 0.000000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.750000 0.000000 0.500000 Al\n0.250000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.633316 0.633316 0.633316 Pb\n0.133316 0.866684 0.133316 Pb\n0.133316 0.133316 0.866684 Pb\n0.866684 0.133316 0.133316 Pb\n0.366684 0.366684 0.633316 Pb\n0.633316 0.366684 0.366684 Pb\n0.366684 0.633316 0.366684 Pb\n0.866684 0.866684 0.866684 Pb\n0.343133 0.013274 0.343133 O\n0.656867 0.986725 0.343133 O\n0.656867 0.343133 0.986725 O\n0.343133 0.343133 0.013274 O\n0.986725 0.343133 0.656867 O\n0.986725 0.656867 0.343133 O\n0.109010 0.109010 0.109010 O\n0.843132 0.486725 0.843132 O\n0.609010 0.390990 0.609010 O\n0.609010 0.609010 0.390990 O\n0.390990 0.609010 0.609010 O\n0.890990 0.890990 0.109010 O\n0.109010 0.890990 0.890990 O\n0.486725 0.843132 0.843132 O\n0.843132 0.843132 0.486725 O\n0.343133 0.656867 0.986725 O\n0.843132 0.513274 0.156867 O\n0.156867 0.843132 0.513274 O\n0.156867 0.513274 0.843132 O\n0.156867 0.486725 0.156867 O\n0.843132 0.156867 0.513274 O\n0.486725 0.156867 0.156867 O\n0.513274 0.843132 0.156867 O\n0.513274 0.156867 0.843132 O\n0.343133 0.986725 0.656867 O\n0.656867 0.013274 0.656867 O\n0.890990 0.109010 0.890990 O\n0.656867 0.656867 0.013274 O\n0.013274 0.343133 0.343133 O\n0.013274 0.656867 0.656867 O\n0.156867 0.156867 0.486725 O\n0.390990 0.390990 0.390990 O\n",
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{
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"updated_at": "2022-09-04T14:38:45.080881Z",
"structure_string": "K8 La1 P4 Se16\n1.0\n9.251756 0.037344 -7.133460\n-1.809546 8.200549 -8.121525\n0.072409 -0.037344 11.682294\nK La P Se\n8 1 4 16\ndirect\n0.839508 0.201361 0.872639 K\n0.671277 0.798639 0.638147 K\n0.160492 0.033132 0.361853 K\n0.328722 0.966868 0.127361 K\n0.746354 0.746354 0.000000 K\n0.253646 0.253646 0.000000 K\n0.788077 0.288077 0.500000 K\n0.211923 0.711923 0.500000 K\n0.500000 0.500000 0.000000 La\n0.872395 0.834902 0.452206 P\n0.617304 0.165098 0.037492 P\n0.382696 0.420189 0.547794 P\n0.127605 0.579812 0.962508 P\n-0.002188 0.720522 0.875814 Se\n0.011572 0.520666 0.017629 Se\n0.496962 0.479334 0.490906 Se\n0.844708 0.121998 0.124186 Se\n0.002187 0.878002 0.722709 Se\n0.155292 0.279479 0.277291 Se\n0.645395 0.876988 0.378838 Se\n0.615740 0.427847 0.258860 Se\n0.354605 0.733443 0.231593 Se\n0.498151 0.266557 0.621162 Se\n0.384260 0.643118 0.812106 Se\n0.168987 0.356882 0.741141 Se\n0.503038 -0.006055 0.982371 Se\n0.831013 0.572153 0.187894 Se\n0.501849 0.123012 0.768407 Se\n0.988429 0.006055 0.509094 Se\n",
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{
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{
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"structure_string": "Rb2 Au1 Br1\n1.0\n-11.047402 0.000025 -6.378240\n-9.833753 0.067703 4.276124\n-6.992303 8.104574 -0.645441\nRb Au Br\n2 1 1\ndirect\n0.751764 -0.000000 0.000000 Rb\n0.248236 -0.000000 0.000000 Rb\n0.500000 -0.000000 0.000000 Au\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Yb20 Si16\n1.0\n7.434637 -0.000000 0.000000\n-0.000000 7.797421 0.000000\n0.000000 0.000000 15.335237\nYb Si\n20 16\ndirect\n0.817213 0.318878 0.622675 Yb\n0.317212 0.181122 0.622675 Yb\n0.817213 0.318878 0.877325 Yb\n0.182788 0.681122 0.377325 Yb\n0.682788 0.818878 0.122675 Yb\n0.970100 0.820796 0.597413 Yb\n0.470100 0.679204 0.902588 Yb\n0.682788 0.818878 0.377325 Yb\n0.529900 0.320796 0.402588 Yb\n0.029900 0.179204 0.402588 Yb\n0.529900 0.320796 0.097413 Yb\n0.470100 0.679204 0.597413 Yb\n0.970100 0.820796 0.902588 Yb\n0.359423 0.008693 0.250000 Yb\n0.859424 0.491307 0.250000 Yb\n0.029900 0.179204 0.097413 Yb\n0.182788 0.681122 0.122675 Yb\n0.640577 0.991307 0.750000 Yb\n0.317212 0.181122 0.877325 Yb\n0.140577 0.508693 0.750000 Yb\n0.360297 0.974486 0.037055 Si\n0.639703 0.025514 0.537055 Si\n0.139703 0.474486 0.962945 Si\n0.139703 0.474486 0.537055 Si\n0.639703 0.025514 0.962945 Si\n0.360297 0.974486 0.462945 Si\n0.860297 0.525514 0.037055 Si\n0.973556 0.904476 0.250000 Si\n0.526445 0.404476 0.750000 Si\n0.026445 0.095524 0.750000 Si\n0.251148 0.378097 0.250000 Si\n0.751148 0.121903 0.250000 Si\n0.248852 0.878097 0.750000 Si\n0.748853 0.621903 0.750000 Si\n0.473556 0.595524 0.250000 Si\n0.860297 0.525514 0.462945 Si\n",
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{
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"structure_string": "Rb6 Nb4 Br18\n1.0\n3.801969 -6.585204 0.000000\n3.801969 6.585204 -0.000000\n-0.000000 0.000000 17.758921\nRb Nb Br\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.070671 Rb\n0.666667 0.333333 0.570671 Rb\n0.666667 0.333333 0.929329 Rb\n0.333333 0.666667 0.429329 Rb\n0.333333 0.666667 0.673491 Nb\n0.666667 0.333333 0.173491 Nb\n0.333333 0.666667 0.826509 Nb\n0.666667 0.333333 0.326509 Nb\n0.830607 0.169393 0.090485 Br\n0.830607 0.169393 0.409515 Br\n0.169393 0.830607 0.909515 Br\n0.661215 0.830608 0.590485 Br\n0.169393 0.338785 0.909515 Br\n0.661215 0.830608 0.909515 Br\n0.830608 0.661215 0.090485 Br\n0.169393 0.830607 0.590485 Br\n0.489740 0.510260 0.250000 Br\n0.338785 0.169393 0.090485 Br\n0.979479 0.489740 0.750000 Br\n0.489740 0.979479 0.250000 Br\n0.338785 0.169393 0.409515 Br\n0.510260 0.489740 0.750000 Br\n0.510260 0.020521 0.750000 Br\n0.020521 0.510260 0.250000 Br\n0.169393 0.338785 0.590485 Br\n0.830608 0.661215 0.409515 Br\n",
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}