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{
"id": "mp-1095204",
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{
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"updated_at": "2021-11-28T01:38:32.313000Z",
"spacegroup": 225
},
{
"id": "mp-505177",
"created_at": "2022-09-04T14:48:08.821148Z",
"structure_string": "Ti4 In8 O20\n1.0\n3.536449 0.000000 0.000000\n0.000000 7.382413 0.000000\n0.000000 0.000000 15.160670\nTi In O\n4 8 20\ndirect\n0.750000 0.392219 0.078030 Ti\n0.250000 0.607781 0.921970 Ti\n0.750000 0.892219 0.421970 Ti\n0.250000 0.107781 0.578030 Ti\n0.750000 0.401371 0.416501 In\n0.250000 0.598629 0.583499 In\n0.750000 0.901371 0.083499 In\n0.250000 0.098629 0.916501 In\n0.250000 0.175347 0.260756 In\n0.750000 0.824653 0.739244 In\n0.250000 0.675347 0.239244 In\n0.750000 0.324653 0.760756 In\n0.750000 0.263402 0.180491 O\n0.250000 0.736598 0.819509 O\n0.750000 0.763402 0.319509 O\n0.250000 0.236598 0.680491 O\n0.750000 0.154554 0.004870 O\n0.250000 0.845446 0.995130 O\n0.750000 0.654554 0.495130 O\n0.250000 0.345446 0.504870 O\n0.750000 0.130970 0.351377 O\n0.250000 0.869030 0.648623 O\n0.750000 0.630970 0.148623 O\n0.250000 0.369030 0.851377 O\n0.250000 0.442354 0.324498 O\n0.750000 0.557646 0.675502 O\n0.250000 0.942354 0.175502 O\n0.750000 0.057646 0.824498 O\n0.250000 0.428959 0.046522 O\n0.750000 0.571041 0.953478 O\n0.250000 0.928959 0.453478 O\n0.750000 0.071041 0.546522 O\n",
"nsites": 32,
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],
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"formula_full": "Ti4 In8 O20",
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"spacegroup": 62
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{
"id": "mp-1040",
"created_at": "2022-09-04T14:48:03.280877Z",
"structure_string": "Rb2 Cd26\n1.0\n0.000000 7.074506 7.074506\n7.074506 0.000000 7.074506\n7.074506 7.074506 0.000000\nRb Cd\n2 26\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.441039 0.198820 0.801180 Cd\n0.941039 0.698820 0.058961 Cd\n0.698820 0.941039 0.301180 Cd\n0.301180 0.698820 0.941039 Cd\n0.941039 0.058961 0.301180 Cd\n0.698820 0.058961 0.941039 Cd\n0.301180 0.941039 0.058961 Cd\n0.801180 0.441039 0.198820 Cd\n0.198820 0.801180 0.441039 Cd\n0.441039 0.558961 0.198820 Cd\n0.441039 0.801180 0.558961 Cd\n0.198820 0.558961 0.801180 Cd\n0.558961 0.441039 0.801180 Cd\n0.558961 0.198820 0.441039 Cd\n0.801180 0.198820 0.558961 Cd\n0.058961 0.941039 0.698820 Cd\n0.058961 0.301180 0.941039 Cd\n0.941039 0.301180 0.698820 Cd\n0.058961 0.698820 0.301180 Cd\n0.301180 0.058961 0.698820 Cd\n0.698820 0.301180 0.058961 Cd\n0.198820 0.441039 0.558961 Cd\n0.801180 0.558961 0.441039 Cd\n0.558961 0.801180 0.198820 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Cd-Rb",
"density": 7.2543404836397665,
"density_atomic": 0.03954027431147963,
"volume": 708.1387392365872,
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"spacegroup": 226
},
{
"id": "mp-818418",
"created_at": "2022-09-04T14:48:06.004756Z",
"structure_string": "Na1 Al6 Fe3 Si6 B3 O31\n1.0\n5.227301 -8.007486 0.000000\n5.227301 8.007486 0.000000\n-7.039036 0.000000 6.472749\nNa Al Fe Si B O\n1 6 3 6 3 31\ndirect\n0.219552 0.219552 0.219552 Na\n0.904864 0.566391 0.348932 Al\n0.348932 0.904864 0.566391 Al\n0.566391 0.348932 0.904864 Al\n0.348932 0.566391 0.904864 Al\n0.904864 0.348932 0.566391 Al\n0.566391 0.904864 0.348932 Al\n0.760235 0.565987 0.565987 Fe\n0.565987 0.760235 0.565987 Fe\n0.565987 0.565987 0.760235 Fe\n0.193291 0.000361 0.809744 Si\n0.809744 0.193291 0.000361 Si\n0.000361 0.809744 0.193291 Si\n0.809744 0.000361 0.193291 Si\n0.193291 0.809744 0.000361 Si\n0.000361 0.193291 0.809744 Si\n0.565379 0.565379 0.231443 B\n0.231443 0.565379 0.565379 B\n0.565379 0.231443 0.565379 B\n0.756130 0.756130 0.756130 O\n0.544288 0.544288 0.359070 O\n0.359070 0.544288 0.544288 O\n0.544288 0.359070 0.544288 O\n0.790569 0.398750 0.398750 O\n0.398750 0.790569 0.398750 O\n0.398750 0.398750 0.790569 O\n0.169787 0.169787 0.889884 O\n0.889884 0.169788 0.169788 O\n0.169787 0.889884 0.169787 O\n0.266760 0.991134 0.991134 O\n0.991134 0.266760 0.991134 O\n0.991134 0.991134 0.266760 O\n0.972679 0.774109 0.588642 O\n0.588642 0.972679 0.774109 O\n0.774109 0.588642 0.972679 O\n0.588642 0.774109 0.972679 O\n0.972679 0.588642 0.774109 O\n0.774109 0.972679 0.588642 O\n0.364091 0.079253 0.791174 O\n0.791174 0.364091 0.079253 O\n0.079253 0.791174 0.364091 O\n0.791174 0.079253 0.364091 O\n0.364091 0.791174 0.079253 O\n0.079253 0.364091 0.791174 O\n0.652734 0.503367 0.171158 O\n0.171158 0.652734 0.503367 O\n0.503367 0.171158 0.652734 O\n0.171158 0.503367 0.652734 O\n0.652734 0.171158 0.503367 O\n0.503367 0.652734 0.171158 O\n",
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],
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"formula_full": "Na1 Al6 Fe3 Si6 B3 O31",
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"spacegroup": 160
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{
"id": "mp-1201071",
"created_at": "2022-09-04T14:48:09.412534Z",
"structure_string": "Mg4 H56 Se4 O44\n1.0\n0.000000 0.000000 -6.882699\n0.000000 -12.267555 0.000000\n-12.352986 0.000000 0.000000\nMg H Se O\n4 56 4 44\ndirect\n0.959316 0.894841 0.584373 Mg\n0.459316 0.105159 0.915627 Mg\n0.040684 0.605159 0.084373 Mg\n0.540684 0.394841 0.415627 Mg\n0.900836 0.778528 0.766172 H\n0.400836 0.221472 0.733828 H\n0.099164 0.721472 0.266172 H\n0.599164 0.278528 0.233828 H\n0.128777 0.806305 0.765530 H\n0.628777 0.193695 0.734470 H\n0.871223 0.693695 0.265530 H\n0.371223 0.306305 0.234470 H\n0.698814 0.727774 0.578927 H\n0.198814 0.272226 0.921073 H\n0.301186 0.772226 0.078927 H\n0.801186 0.227774 0.421073 H\n0.750286 0.749036 0.456754 H\n0.250286 0.250964 0.043246 H\n0.249714 0.750964 0.956754 H\n0.749714 0.249036 0.543246 H\n0.304198 0.776596 0.576992 H\n0.804198 0.223404 0.923008 H\n0.695802 0.723404 0.076992 H\n0.195802 0.276596 0.423008 H\n0.248059 0.817399 0.457889 H\n0.748059 0.182601 0.042111 H\n0.751941 0.682601 0.957889 H\n0.251941 0.317399 0.542111 H\n0.801340 0.950067 0.388424 H\n0.301340 0.049933 0.111576 H\n0.198660 0.549933 0.888424 H\n0.698660 0.450067 0.611576 H\n0.979939 0.028857 0.406514 H\n0.479939 0.971143 0.093486 H\n0.020061 0.471143 0.906514 H\n0.520061 0.528857 0.593486 H\n0.024866 0.106370 0.636865 H\n0.524866 0.893630 0.863135 H\n0.975134 0.393630 0.136865 H\n0.475134 0.606370 0.363135 H\n0.223027 0.058661 0.585975 H\n0.723027 0.941339 0.914025 H\n0.776973 0.441339 0.085975 H\n0.276973 0.558661 0.414025 H\n0.670289 0.969384 0.719915 H\n0.170289 0.030616 0.780085 H\n0.329711 0.530616 0.219915 H\n0.829711 0.469384 0.280085 H\n0.605082 0.000512 0.599197 H\n0.105082 0.999488 0.900803 H\n0.394918 0.499488 0.099197 H\n0.894918 0.500512 0.400803 H\n0.454017 0.019978 0.439832 H\n0.954017 0.980022 0.060168 H\n0.545983 0.480022 0.939832 H\n0.045983 0.519978 0.560168 H\n0.500668 0.136149 0.485679 H\n0.000668 0.863851 0.014321 H\n0.499332 0.363851 0.985679 H\n0.999332 0.636149 0.514321 H\n0.996220 0.323225 0.719063 Se\n0.496220 0.676775 0.780937 Se\n0.003780 0.176775 0.219063 Se\n0.503780 0.823225 0.280937 Se\n0.921751 0.442968 0.670701 O\n0.421751 0.557033 0.829299 O\n0.078249 0.057032 0.170701 O\n0.578249 0.942967 0.329299 O\n0.986244 0.322101 0.855339 O\n0.486245 0.677899 0.644661 O\n0.013756 0.177899 0.355339 O\n0.513756 0.822101 0.144661 O\n0.222349 0.297713 0.677018 O\n0.722348 0.702287 0.822982 O\n0.777652 0.202287 0.177018 O\n0.277651 0.797713 0.322982 O\n0.852069 0.222379 0.669993 O\n0.352069 0.777621 0.830007 O\n0.147931 0.277621 0.169993 O\n0.647931 0.722379 0.330007 O\n0.001266 0.827669 0.734938 O\n0.501266 0.172331 0.765062 O\n0.998734 0.672331 0.234938 O\n0.498734 0.327669 0.265062 O\n0.806563 0.752577 0.531095 O\n0.306563 0.247423 0.968905 O\n0.193437 0.747423 0.031095 O\n0.693437 0.252577 0.468905 O\n0.221477 0.827655 0.536661 O\n0.721477 0.172345 0.963339 O\n0.778523 0.672345 0.036661 O\n0.278523 0.327655 0.463339 O\n0.921048 0.960631 0.432544 O\n0.421048 0.039369 0.067456 O\n0.078952 0.539369 0.932544 O\n0.578952 0.460631 0.567456 O\n0.107243 0.040371 0.630850 O\n0.607243 0.959629 0.869150 O\n0.892757 0.459629 0.130850 O\n0.392757 0.540371 0.369150 O\n0.704029 0.961600 0.643041 O\n0.204029 0.038400 0.856959 O\n0.295971 0.538400 0.143041 O\n0.795971 0.461601 0.356959 O\n0.438917 0.066000 0.505110 O\n0.938917 0.934000 0.994890 O\n0.561083 0.434000 0.005110 O\n0.061083 0.566000 0.494890 O\n",
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"formula_full": "Mg4 H56 Se4 O44",
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{
"id": "mp-17885",
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"structure_string": "Ba8 Ge8 Te20\n1.0\n9.364862 0.000000 0.000000\n0.000000 10.100318 0.000000\n0.000000 0.000000 13.619469\nBa Ge Te\n8 8 20\ndirect\n0.603423 0.919533 0.334292 Ba\n0.396577 0.419533 0.665708 Ba\n0.896577 0.919533 0.834292 Ba\n0.103423 0.419533 0.165708 Ba\n0.560121 0.436589 0.318098 Ba\n0.439879 0.936589 0.681902 Ba\n0.939879 0.436589 0.818098 Ba\n0.060121 0.936589 0.181902 Ba\n0.178445 0.730069 0.522328 Ge\n0.821555 0.230069 0.477672 Ge\n0.321555 0.730069 0.022328 Ge\n0.678445 0.230069 0.977672 Ge\n0.024423 0.563247 0.435054 Ge\n0.975577 0.063247 0.564946 Ge\n0.475577 0.563247 0.935054 Ge\n0.524423 0.063247 0.064946 Ge\n0.201229 0.364315 0.417001 Te\n0.798771 0.864315 0.582999 Te\n0.298771 0.364315 0.917001 Te\n0.701229 0.864315 0.082999 Te\n0.177886 0.973369 0.446482 Te\n0.822114 0.473369 0.553518 Te\n0.322114 0.973369 0.946482 Te\n0.677886 0.473369 0.053518 Te\n0.875955 0.656759 0.286583 Te\n0.124045 0.156759 0.713417 Te\n0.624045 0.656759 0.786583 Te\n0.375955 0.156759 0.213417 Te\n0.157619 0.701739 0.714815 Te\n0.842381 0.201739 0.285185 Te\n0.342381 0.701739 0.214815 Te\n0.657619 0.201739 0.785185 Te\n0.453476 0.681880 0.495394 Te\n0.546524 0.181880 0.504606 Te\n0.046524 0.681880 0.995394 Te\n0.953476 0.181880 0.004606 Te\n",
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