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{
"id": "mp-1110599",
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{
"id": "mp-1209316",
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"structure_string": "Rb4 Ti2 Ag4 S8\n1.0\n6.034007 0.000000 0.000000\n0.000000 6.034007 0.000000\n0.000000 0.000000 13.533687\nRb Ti Ag S\n4 2 4 8\ndirect\n0.260824 0.260824 0.000000 Rb\n0.739176 0.739176 0.000000 Rb\n0.739176 0.260824 0.500000 Rb\n0.260824 0.739176 0.500000 Rb\n0.000000 0.000000 0.250000 Ti\n0.000000 0.000000 0.750000 Ti\n0.000000 0.500000 0.250000 Ag\n0.000000 0.500000 0.750000 Ag\n0.500000 0.000000 0.750000 Ag\n0.500000 0.000000 0.250000 Ag\n0.215421 0.215421 0.353588 S\n0.784579 0.784579 0.646412 S\n0.784579 0.784579 0.353588 S\n0.784579 0.215421 0.853588 S\n0.784579 0.215421 0.146412 S\n0.215421 0.215421 0.646412 S\n0.215421 0.784579 0.146412 S\n0.215421 0.784579 0.853588 S\n",
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"spacegroup": 132
},
{
"id": "mp-16001",
"created_at": "2022-09-04T14:45:20.791580Z",
"structure_string": "Rb10 Ti12 Ag2 Se54\n1.0\n6.870630 -11.900281 0.000000\n6.870630 11.900281 0.000000\n0.000000 0.000000 14.062058\nRb Ti Ag Se\n10 12 2 54\ndirect\n0.661384 0.624921 0.738449 Rb\n0.375079 0.036463 0.738449 Rb\n0.333333 0.666667 0.063700 Rb\n0.666667 0.333333 0.563700 Rb\n0.333333 0.666667 0.425116 Rb\n0.666667 0.333333 0.925116 Rb\n0.963537 0.338616 0.738449 Rb\n0.036463 0.375079 0.238449 Rb\n0.624921 0.661384 0.238449 Rb\n0.338616 0.963537 0.238449 Rb\n0.986577 0.666668 0.615196 Ti\n0.016218 0.670748 0.374365 Ti\n0.329252 0.345470 0.374365 Ti\n0.654530 0.983782 0.374365 Ti\n0.670748 0.016218 0.874365 Ti\n0.345470 0.329252 0.874365 Ti\n0.983782 0.654530 0.874365 Ti\n0.013423 0.680091 0.115196 Ti\n0.319909 0.333332 0.115196 Ti\n0.666668 0.986577 0.115196 Ti\n0.680091 0.013423 0.615196 Ti\n0.333332 0.319909 0.615196 Ti\n0.000000 0.000000 0.988194 Ag\n0.000000 0.000000 0.488194 Ag\n0.846230 0.660826 0.990270 Se\n0.508342 0.816164 0.657375 Se\n0.183836 0.692178 0.657375 Se\n0.307822 0.491658 0.657375 Se\n0.816164 0.508342 0.157375 Se\n0.692178 0.183836 0.157375 Se\n0.491658 0.307822 0.157375 Se\n0.460690 0.872387 0.880446 Se\n0.127613 0.588303 0.880446 Se\n0.411697 0.539310 0.880446 Se\n0.872387 0.460690 0.380446 Se\n0.588303 0.127613 0.380446 Se\n0.985012 0.513194 0.001124 Se\n0.486806 0.471818 0.001124 Se\n0.528182 0.014988 0.001124 Se\n0.513194 0.985012 0.501124 Se\n0.471818 0.486806 0.501124 Se\n0.014988 0.528182 0.501124 Se\n0.922794 0.804638 0.869379 Se\n0.195362 0.118156 0.869379 Se\n0.881844 0.077206 0.869379 Se\n0.804638 0.922794 0.369379 Se\n0.118156 0.195362 0.369379 Se\n0.077206 0.881844 0.369379 Se\n0.902763 0.793891 0.599357 Se\n0.206109 0.108872 0.599357 Se\n0.891128 0.097237 0.599357 Se\n0.793891 0.902763 0.099357 Se\n0.108872 0.206109 0.099357 Se\n0.097237 0.891128 0.099357 Se\n0.861831 0.526577 0.741017 Se\n0.473423 0.335254 0.741017 Se\n0.664746 0.138169 0.741017 Se\n0.526577 0.861831 0.241017 Se\n0.335254 0.473423 0.241017 Se\n0.138169 0.664746 0.241017 Se\n0.539310 0.411697 0.380446 Se\n0.339174 0.185404 0.990270 Se\n0.814596 0.153770 0.990270 Se\n0.660826 0.846230 0.490270 Se\n0.185404 0.339174 0.490270 Se\n0.153770 0.814596 0.490270 Se\n0.681320 0.885347 0.745700 Se\n0.114653 0.795973 0.745700 Se\n0.204027 0.318680 0.745700 Se\n0.885347 0.681320 0.245700 Se\n0.358966 0.200784 0.490578 Se\n0.318680 0.204027 0.245700 Se\n0.641034 0.841818 0.990578 Se\n0.158182 0.799216 0.990578 Se\n0.200784 0.358966 0.990578 Se\n0.841818 0.641034 0.490578 Se\n0.799216 0.158182 0.490578 Se\n0.795973 0.114653 0.245700 Se\n",
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"elements": [
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"formula_full": "Rb10 Ti12 Ag2 Se54",
"formula_reduced": "Rb5Ti6AgSe27",
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"energy": -389.33224785,
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"updated_at": "2021-11-28T01:37:06.219000Z",
"spacegroup": 159
},
{
"id": "mp-1219548",
"created_at": "2022-09-04T14:43:02.946363Z",
"structure_string": "Rb1 Ti3 Al1 O8\n1.0\n2.984181 0.000000 0.000000\n-1.486596 -7.164912 0.000000\n-1.477961 0.004093 -7.181940\nRb Ti Al O\n1 3 1 8\ndirect\n0.063597 0.004805 0.004272 Rb\n0.840275 0.509676 0.168875 Ti\n0.672131 0.804616 0.521588 Ti\n0.331034 0.185437 0.491660 Ti\n0.168723 0.485752 0.815600 Al\n0.350383 0.371054 0.290399 O\n0.682577 0.621867 0.706752 O\n0.985564 0.299630 0.630881 O\n0.058895 0.709612 0.371271 O\n0.361290 0.639714 0.044041 O\n0.676650 0.365048 0.945820 O\n0.733235 0.053921 0.365870 O\n0.315645 0.948868 0.642971 O\n",
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"elements": [
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],
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"density": 4.1529244219544506,
"density_atomic": 0.08465752315416249,
"volume": 153.55989067063567,
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"formula_full": "Rb1 Ti3 Al1 O8",
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{
"id": "mp-6394",
"created_at": "2022-09-04T14:46:11.351733Z",
"structure_string": "Rb8 Ti8 As8 O40\n1.0\n6.791637 0.000000 0.000000\n0.000000 10.913003 0.000000\n0.000000 0.000000 13.481651\nRb Ti As O\n8 8 8 40\ndirect\n0.194203 0.404099 0.390060 Rb\n0.805797 0.904099 0.609940 Rb\n0.305797 0.404099 0.890060 Rb\n0.694203 0.904099 0.109940 Rb\n0.282050 0.153306 0.118067 Rb\n0.717950 0.653306 0.881933 Rb\n0.217950 0.153306 0.618067 Rb\n0.782050 0.653306 0.381933 Rb\n0.004973 0.475589 0.128286 Ti\n0.504973 0.975589 0.371714 Ti\n0.495027 0.475589 0.628286 Ti\n0.995027 0.975589 0.871714 Ti\n0.265706 0.726139 0.247757 Ti\n0.734294 0.226139 0.752243 Ti\n0.234294 0.726139 0.747757 Ti\n0.765706 0.226139 0.252243 Ti\n0.006729 0.967430 0.320687 As\n0.668628 0.219618 0.500263 As\n0.168628 0.719618 0.999737 As\n0.831372 0.219618 0.000263 As\n0.331372 0.719618 0.499737 As\n0.506729 0.467430 0.179313 As\n0.493271 0.967430 0.820687 As\n0.993271 0.467430 0.679313 As\n0.962229 0.089423 0.242676 O\n0.037771 0.589423 0.757324 O\n0.537771 0.089423 0.742676 O\n0.462229 0.589423 0.257324 O\n0.043506 0.843555 0.242038 O\n0.956494 0.343555 0.757962 O\n0.456494 0.843555 0.742038 O\n0.543506 0.343555 0.257962 O\n0.207426 0.000534 0.393141 O\n0.792574 0.500534 0.606859 O\n0.292574 0.000534 0.893141 O\n0.707426 0.500534 0.106859 O\n0.804095 0.930275 0.390800 O\n0.195905 0.430275 0.609200 O\n0.695905 0.930275 0.890800 O\n0.679443 0.242692 0.898689 O\n0.304095 0.430275 0.109200 O\n0.436946 0.588602 0.717674 O\n0.936946 0.088602 0.782326 O\n0.063054 0.588602 0.217674 O\n0.946459 0.340396 0.217232 O\n0.053541 0.840396 0.782768 O\n0.553541 0.340396 0.717232 O\n0.446459 0.840396 0.282768 O\n0.494644 0.836401 0.486565 O\n0.505356 0.336401 0.513435 O\n0.005356 0.836401 0.986565 O\n0.994644 0.336401 0.013435 O\n0.464505 0.585420 0.511153 O\n0.535495 0.085420 0.488847 O\n0.035495 0.585420 0.011153 O\n0.964505 0.085420 0.988847 O\n0.188120 0.696823 0.395307 O\n0.811880 0.196823 0.604693 O\n0.311880 0.696823 0.895307 O\n0.688120 0.196823 0.104693 O\n0.179443 0.742692 0.601311 O\n0.820557 0.242692 0.398689 O\n0.320557 0.742692 0.101311 O\n0.563054 0.088602 0.282326 O\n",
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"formula_full": "Rb8 Ti8 As8 O40",
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{
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"structure_string": "Rb2 Ti1 Au1 F6\n1.0\n0.000000 4.740082 4.740082\n4.740082 0.000000 4.740082\n4.740082 4.740082 0.000000\nRb Ti Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Au\n0.800128 0.199872 0.199872 F\n0.199872 0.199872 0.800128 F\n0.199872 0.800128 0.800128 F\n0.199872 0.800128 0.199872 F\n0.800128 0.199872 0.800128 F\n0.800128 0.800128 0.199872 F\n",
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"volume": 213.00390225043168,
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{
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"structure_string": "Rb4 Ti2 Cu4 S8\n1.0\n5.632148 0.000000 0.000000\n0.000000 5.632148 0.000000\n0.000000 0.000000 13.383361\nRb Ti Cu S\n4 2 4 8\ndirect\n0.759735 0.759735 0.000000 Rb\n0.240265 0.759735 0.500000 Rb\n0.759735 0.240265 0.500000 Rb\n0.240265 0.240265 0.000000 Rb\n0.500000 0.500000 0.750000 Ti\n0.500000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Cu\n0.500000 0.000000 0.750000 Cu\n0.000000 0.500000 0.250000 Cu\n0.500000 0.000000 0.250000 Cu\n0.738005 0.738005 0.654523 S\n0.261995 0.261995 0.654523 S\n0.738005 0.738005 0.345477 S\n0.738005 0.261995 0.154523 S\n0.261995 0.738005 0.845477 S\n0.261995 0.261995 0.345477 S\n0.261995 0.738005 0.154523 S\n0.738005 0.261995 0.845477 S\n",
"nsites": 18,
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"elements": [
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"density": 3.7092469781623003,
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"formula_full": "Rb4 Ti2 Cu4 S8",
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{
"id": "mp-1179697",
"created_at": "2022-09-04T14:39:35.351132Z",
"structure_string": "Rb1 Ti1 Cu3 Se4\n1.0\n6.202011 0.000000 0.000000\n0.000000 6.202011 0.000000\n0.000000 0.000000 6.202011\nRb Ti Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.220421 0.220421 0.220421 Se\n0.779579 0.779579 0.220421 Se\n0.220421 0.779579 0.779579 Se\n0.779579 0.220421 0.779579 Se\n",
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{
"id": "mp-1219542",
"created_at": "2022-09-04T14:43:19.940573Z",
"structure_string": "Rb1 Ti3 Fe1 O8\n1.0\n1.509816 7.240657 0.000000\n-1.509816 7.240657 0.000000\n0.000000 7.231649 7.300469\nRb Ti Fe O\n1 3 1 8\ndirect\n0.000937 0.000937 0.999909 Rb\n0.844471 0.844471 0.824868 Ti\n0.663970 0.663970 0.481382 Ti\n0.333548 0.333548 0.516447 Ti\n0.148941 0.148941 0.185750 Fe\n0.334509 0.334509 0.705617 O\n0.666899 0.666899 0.296895 O\n0.955365 0.955365 0.378718 O\n0.041448 0.041448 0.625178 O\n0.350683 0.350683 0.941923 O\n0.659764 0.659764 0.040570 O\n0.705898 0.705898 0.639490 O\n0.293566 0.293566 0.363255 O\n",
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}
]
}