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{
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{
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"structure_string": "La6 Al6 O18\n1.0\n3.571012 -6.198340 0.000000\n3.571012 6.198340 0.000000\n0.000000 0.000000 10.247050\nLa Al O\n6 6 18\ndirect\n0.828577 0.171423 0.500000 La\n0.828577 0.171423 0.000000 La\n0.171423 0.828577 0.500000 La\n0.171423 0.828577 0.000000 La\n0.500000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.576414 0.834364 0.250000 Al\n0.165636 0.423586 0.750000 Al\n0.834364 0.576414 0.250000 Al\n0.423586 0.165636 0.750000 Al\n0.905593 0.905593 0.750000 Al\n0.094407 0.094407 0.250000 Al\n0.924713 0.164985 0.750000 O\n0.835015 0.075287 0.250000 O\n0.478979 0.833558 0.407190 O\n0.478979 0.833558 0.092810 O\n0.166442 0.521021 0.592810 O\n0.166442 0.521021 0.907190 O\n0.833558 0.478979 0.407190 O\n0.833558 0.478979 0.092810 O\n0.521021 0.166442 0.592810 O\n0.521021 0.166442 0.907190 O\n0.075287 0.835015 0.250000 O\n0.164985 0.924713 0.750000 O\n0.406294 0.406294 0.750000 O\n0.811539 0.811539 0.590227 O\n0.811539 0.811539 0.909773 O\n0.188461 0.188461 0.090227 O\n0.188461 0.188461 0.409773 O\n0.593706 0.593706 0.250000 O\n",
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"formula_full": "La6 Al6 O18",
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{
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"structure_string": "Ni6 Se8 Cl4 O20\n1.0\n7.153115 0.000216 -2.212872\n3.576540 -7.026519 -1.105801\n0.096204 0.001065 -11.691676\nNi Se Cl O\n6 8 4 20\ndirect\n0.499809 0.999995 0.500125 Ni\n0.372044 0.255904 0.749955 Ni\n0.627942 0.744279 0.749965 Ni\n0.500032 0.999997 0.999994 Ni\n0.371983 0.256298 0.249882 Ni\n0.628282 0.743680 0.250009 Ni\n0.995490 0.322780 0.111721 Se\n0.995381 0.322898 0.611713 Se\n0.318477 0.677042 0.111687 Se\n0.318424 0.676943 0.611658 Se\n0.004563 0.677191 0.388293 Se\n0.004592 0.677065 0.888309 Se\n0.681568 0.322944 0.388341 Se\n0.681531 0.323082 0.888361 Se\n0.301122 0.000014 0.373669 Cl\n0.301133 0.000037 0.873643 Cl\n0.699253 0.999964 0.126371 Cl\n0.699301 0.999967 0.626382 Cl\n0.888826 0.221922 0.249979 O\n0.888894 0.221957 0.750020 O\n0.110883 0.778069 0.249970 O\n0.111003 0.778048 0.749984 O\n0.909129 0.553221 0.143994 O\n0.909055 0.553319 0.644006 O\n0.462524 0.446654 0.143931 O\n0.462596 0.446604 0.643911 O\n0.090871 0.446796 0.355852 O\n0.091029 0.446726 0.855816 O\n0.537495 0.553276 0.355934 O\n0.537525 0.553361 0.855911 O\n0.252089 0.218709 0.118876 O\n0.252021 0.218745 0.618897 O\n0.470925 0.781188 0.118872 O\n0.470804 0.781221 0.618850 O\n0.747711 0.781328 0.381306 O\n0.747752 0.781304 0.881230 O\n0.528938 0.218724 0.381317 O\n0.529001 0.218750 0.881268 O\n",
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"formula_full": "Ni6 Se8 Cl4 O20",
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{
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"created_at": "2022-09-04T14:44:55.372031Z",
"structure_string": "Li4 V6 Cr2 O16\n1.0\n5.125063 2.941697 0.000000\n-5.125063 2.941697 0.000000\n0.000000 0.110174 9.621515\nLi V Cr O\n4 6 2 16\ndirect\n0.665972 0.331898 0.894953 Li\n0.997168 0.999631 0.996283 Li\n0.999631 0.997168 0.496283 Li\n0.331898 0.665972 0.394953 Li\n0.340136 0.169643 0.208795 V\n0.823846 0.658093 0.215023 V\n0.825617 0.165830 0.214424 V\n0.165830 0.825617 0.714424 V\n0.169643 0.340136 0.708795 V\n0.658093 0.823846 0.715023 V\n0.669307 0.331994 0.485424 Cr\n0.331994 0.669307 0.985424 Cr\n0.326616 0.155887 0.603967 O\n0.528031 0.487635 0.339140 O\n0.689222 0.346283 0.099559 O\n0.989066 0.993509 0.311477 O\n0.993509 0.989066 0.811477 O\n0.834802 0.668224 0.604619 O\n0.529763 0.039618 0.337263 O\n0.961623 0.480831 0.339269 O\n0.157231 0.832223 0.103725 O\n0.832223 0.157231 0.603725 O\n0.039618 0.529763 0.837263 O\n0.480831 0.961623 0.839269 O\n0.346283 0.689222 0.599559 O\n0.155887 0.326616 0.103967 O\n0.487635 0.528031 0.839140 O\n0.668224 0.834802 0.104619 O\n",
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{
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"structure_string": "Sr1 Ni2 Sb2\n1.0\n-2.233436 2.233436 5.450192\n2.233436 -2.233436 5.450192\n2.233436 2.233436 -5.450192\nSr Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.359553 0.359553 0.000000 Sb\n0.640447 0.640447 0.000000 Sb\n",
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{
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"structure_string": "Al16 O24\n1.0\n4.827573 0.000000 0.000000\n0.000000 5.090363 0.000000\n0.000000 0.000000 14.095221\nAl O\n16 24\ndirect\n0.999740 0.185049 0.072853 Al\n0.997959 0.747036 0.178637 Al\n0.999740 0.314951 0.572853 Al\n0.997959 0.752964 0.678637 Al\n0.502041 0.247036 0.178637 Al\n0.502041 0.252964 0.678637 Al\n0.500260 0.685049 0.072853 Al\n0.500260 0.814951 0.572853 Al\n0.499740 0.185049 0.427147 Al\n0.499740 0.314951 0.927147 Al\n0.497959 0.747036 0.321363 Al\n0.497959 0.752964 0.821363 Al\n0.000260 0.685049 0.427147 Al\n0.002041 0.247036 0.321363 Al\n0.002041 0.252964 0.821363 Al\n0.000260 0.814951 0.927147 Al\n0.143010 0.118660 0.203287 O\n0.143010 0.381340 0.703287 O\n0.153792 0.836510 0.049840 O\n0.153792 0.663490 0.549840 O\n0.198003 0.963291 0.376610 O\n0.198003 0.536709 0.876610 O\n0.301997 0.463291 0.376610 O\n0.301997 0.036709 0.876610 O\n0.346208 0.163490 0.549840 O\n0.346208 0.336510 0.049840 O\n0.356990 0.618660 0.203287 O\n0.356990 0.881340 0.703287 O\n0.643010 0.118660 0.296713 O\n0.643010 0.381340 0.796713 O\n0.653792 0.836510 0.450160 O\n0.653792 0.663490 0.950160 O\n0.698003 0.536709 0.623390 O\n0.698003 0.963291 0.123390 O\n0.801997 0.463291 0.123390 O\n0.801997 0.036709 0.623390 O\n0.846208 0.336510 0.450160 O\n0.846208 0.163490 0.950160 O\n0.856990 0.881340 0.796713 O\n0.856990 0.618660 0.296713 O\n",
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{
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"structure_string": "Ba2 Ca2 I8\n1.0\n7.573148 5.262162 0.000000\n-7.573148 5.262162 0.000000\n0.000000 4.354911 6.433319\nBa Ca I\n2 2 8\ndirect\n0.634578 0.365422 0.750000 Ba\n0.365422 0.634578 0.250000 Ba\n0.002399 0.997601 0.250000 Ca\n0.997601 0.002399 0.750000 Ca\n0.647865 0.770834 0.718824 I\n0.941709 0.284261 0.420549 I\n0.229166 0.352135 0.781176 I\n0.715739 0.058291 0.079451 I\n0.284261 0.941709 0.920549 I\n0.770834 0.647865 0.218824 I\n0.058291 0.715739 0.579451 I\n0.352135 0.229166 0.281176 I\n",
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{
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"structure_string": "Li4 Si2 Sn2 C2 O14\n1.0\n6.568079 0.000000 0.000000\n0.000000 5.113579 0.000000\n0.000000 0.327125 8.661341\nLi Si Sn C O\n4 2 2 2 14\ndirect\n0.502652 0.779743 0.782978 Li\n0.997348 0.779743 0.782978 Li\n0.497348 0.220257 0.217022 Li\n0.002652 0.220257 0.217022 Li\n0.750000 0.287138 0.580162 Si\n0.250000 0.712862 0.419838 Si\n0.250000 0.205511 0.646334 Sn\n0.750000 0.794489 0.353666 Sn\n0.250000 0.265721 0.945794 C\n0.750000 0.734279 0.054206 C\n0.750000 0.697271 0.911229 O\n0.250000 0.032763 0.886773 O\n0.250000 0.464016 0.840822 O\n0.946210 0.173635 0.676506 O\n0.553790 0.173635 0.676506 O\n0.250000 0.812056 0.599387 O\n0.750000 0.611409 0.566131 O\n0.250000 0.388591 0.433869 O\n0.750000 0.187944 0.400613 O\n0.446210 0.826365 0.323494 O\n0.053790 0.826365 0.323494 O\n0.750000 0.535984 0.159178 O\n0.750000 0.967237 0.113227 O\n0.250000 0.302729 0.088771 O\n",
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{
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],
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"density": 4.185791690399932,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:44:55.409595Z",
"structure_string": "Yb1 Si2 Ni2\n1.0\n-1.993703 1.993703 4.739445\n1.993703 -1.993703 4.739445\n1.993703 1.993703 -4.739445\nYb Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.629288 0.629288 0.000000 Si\n0.370712 0.370712 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
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"elements": [
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],
"chemical_system": "Ni-Si-Yb",
"density": 7.6377685803291735,
"density_atomic": 0.06635315847207164,
"volume": 75.35436315521474,
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"formula_full": "Yb1 Si2 Ni2",
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"updated_at": "2021-11-28T01:36:42.818000Z",
"spacegroup": 139
},
{
"id": "mp-1208427",
"created_at": "2022-09-04T14:44:55.443983Z",
"structure_string": "Tm6 Cu40 Sb22\n1.0\n0.000000 8.420368 8.420368\n8.420368 0.000000 8.420368\n8.420368 8.420368 0.000000\nTm Cu Sb\n6 40 22\ndirect\n0.493077 0.006923 0.006923 Tm\n0.006923 0.493077 0.493077 Tm\n0.006923 0.493077 0.006923 Tm\n0.493077 0.006923 0.493077 Tm\n0.006923 0.006923 0.493077 Tm\n0.493077 0.493077 0.006923 Tm\n0.698735 0.698735 0.698735 Cu\n0.698735 0.698735 0.903795 Cu\n0.698735 0.903795 0.698735 Cu\n0.903795 0.698735 0.698735 Cu\n0.502804 0.502804 0.725689 Cu\n0.502804 0.502804 0.268703 Cu\n0.725689 0.268703 0.502804 Cu\n0.725689 0.502804 0.502804 Cu\n0.268703 0.725689 0.502804 Cu\n0.268703 0.502804 0.502804 Cu\n0.502804 0.725689 0.268703 Cu\n0.502804 0.268703 0.725689 Cu\n0.502804 0.725689 0.502804 Cu\n0.268703 0.502804 0.725689 Cu\n0.725689 0.502804 0.268703 Cu\n0.502804 0.268703 0.502804 Cu\n0.250443 0.250443 0.870096 Cu\n0.250443 0.250443 0.629018 Cu\n0.870096 0.629018 0.250443 Cu\n0.870096 0.250443 0.250443 Cu\n0.629018 0.870096 0.250443 Cu\n0.629018 0.250443 0.250443 Cu\n0.250443 0.870096 0.629018 Cu\n0.250443 0.629018 0.870096 Cu\n0.250443 0.870096 0.250443 Cu\n0.629018 0.250443 0.870096 Cu\n0.870096 0.250443 0.629018 Cu\n0.250443 0.629018 0.250443 Cu\n0.997328 0.997328 0.232653 Cu\n0.997328 0.997328 0.772691 Cu\n0.232653 0.772691 0.997328 Cu\n0.232653 0.997328 0.997328 Cu\n0.772691 0.232653 0.997328 Cu\n0.772691 0.997328 0.997328 Cu\n0.997328 0.232653 0.772691 Cu\n0.997328 0.772691 0.232653 Cu\n0.997328 0.232653 0.997328 Cu\n0.772691 0.997328 0.232653 Cu\n0.232653 0.997328 0.772691 Cu\n0.997328 0.772691 0.997328 Cu\n0.351490 0.351490 0.351490 Sb\n0.351490 0.351490 0.945531 Sb\n0.351490 0.945531 0.351490 Sb\n0.945531 0.351490 0.351490 Sb\n0.750426 0.750426 0.436428 Sb\n0.750426 0.750426 0.062721 Sb\n0.436428 0.062721 0.750426 Sb\n0.436428 0.750426 0.750426 Sb\n0.062721 0.436428 0.750426 Sb\n0.062721 0.750426 0.750426 Sb\n0.750426 0.436428 0.062721 Sb\n0.750426 0.062721 0.436428 Sb\n0.750426 0.436428 0.750426 Sb\n0.062721 0.750426 0.436428 Sb\n0.436428 0.750426 0.062721 Sb\n0.750426 0.062721 0.750426 Sb\n0.000000 0.000000 0.000000 Sb\n0.149379 0.149379 0.149379 Sb\n0.149379 0.149379 0.551863 Sb\n0.149379 0.551863 0.149379 Sb\n0.551863 0.149379 0.149379 Sb\n0.500000 0.500000 0.500000 Sb\n",
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],
"chemical_system": "Cu-Sb-Tm",
"density": 8.669702523258414,
"density_atomic": 0.05694894731278553,
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"volume_molar": 10.574630514106055,
"formula_full": "Tm6 Cu40 Sb22",
"formula_reduced": "Tm3Cu20Sb11",
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"energy": -296.09311971,
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"spacegroup": 216
},
{
"id": "mp-1219556",
"created_at": "2022-09-04T14:44:50.938869Z",
"structure_string": "Sb8 Te16 Pd12\n1.0\n6.666125 0.000000 0.000000\n0.021308 6.671508 0.000000\n0.160228 0.064752 19.974898\nSb Te Pd\n8 16 12\ndirect\n0.369212 0.874090 0.709876 Sb\n0.368904 0.873500 0.376922 Sb\n0.367853 0.872048 0.042820 Sb\n0.129687 0.369890 0.957508 Sb\n0.130643 0.368769 0.624544 Sb\n0.132745 0.370677 0.291464 Sb\n0.873976 0.129889 0.789682 Sb\n0.873557 0.131836 0.456356 Sb\n0.872423 0.131890 0.122653 Te\n0.631102 0.631729 0.876528 Te\n0.630799 0.631233 0.543735 Te\n0.629724 0.631743 0.210779 Te\n0.622729 0.123650 0.957713 Te\n0.624756 0.124030 0.624916 Te\n0.623655 0.122956 0.291872 Te\n0.874498 0.623839 0.708124 Te\n0.875751 0.623213 0.374769 Te\n0.873152 0.622778 0.041249 Te\n0.123536 0.874258 0.874754 Te\n0.122253 0.875845 0.541198 Te\n0.125247 0.871004 0.208382 Te\n0.374065 0.373367 0.791595 Te\n0.373043 0.372501 0.457905 Te\n0.374555 0.372181 0.123941 Te\n0.002431 0.495840 0.833434 Pd\n0.001614 0.496457 0.500611 Pd\n0.004575 0.499887 0.167694 Pd\n0.500389 0.001510 0.831738 Pd\n0.500666 0.002255 0.499055 Pd\n0.497202 0.000095 0.165573 Pd\n0.495963 0.500861 0.667401 Pd\n0.496977 0.500771 0.334345 Pd\n0.495306 0.501242 0.000014 Pd\n0.002314 0.000764 0.999696 Pd\n0.002378 0.001700 0.667530 Pd\n0.002322 0.001703 0.333627 Pd\n",
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],
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"spacegroup": 1
}
]
}