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{
"id": "mp-1222205",
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"structure_string": "Mg1 I2 O6\n1.0\n-0.000347 -0.000001 -5.023780\n-2.823629 -4.892418 -0.000195\n-2.824181 4.892736 -0.000189\nMg I O\n1 2 6\ndirect\n0.572307 0.000032 0.999994 Mg\n0.524419 0.333439 0.666730 I\n0.980959 0.666661 0.333339 I\n0.348569 0.249314 0.349004 O\n0.348618 0.650924 0.900290 O\n0.348539 0.099630 0.750631 O\n0.807863 0.738159 0.646877 O\n0.807856 0.353092 0.091266 O\n0.807870 0.908748 0.261867 O\n",
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{
"id": "mp-1233154",
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"structure_string": "K2 Nd4 Mg1 Nb2 O12\n1.0\n5.845279 0.001316 -0.000940\n-2.920892 6.204898 -1.436752\n-0.001493 0.405129 8.771092\nK Nd Mg Nb O\n2 4 1 2 12\ndirect\n0.110208 0.220301 0.453022 K\n0.916405 0.831292 0.608074 K\n0.146691 0.293282 0.940081 Nd\n0.542885 0.085797 0.189513 Nd\n0.417350 0.834246 0.794365 Nd\n0.873390 0.745933 0.038673 Nd\n0.787620 0.576957 0.319290 Mg\n0.671998 0.343882 0.693909 Nb\n0.319374 0.640010 0.293860 Nb\n0.000915 0.550922 0.823378 O\n0.146130 0.841534 0.298608 O\n0.246421 0.003410 0.985666 O\n0.799939 0.135121 0.707383 O\n0.694757 0.840318 0.298703 O\n0.757649 0.003766 0.985989 O\n0.335321 0.135810 0.707737 O\n0.967890 0.421217 0.185212 O\n0.697829 0.396200 0.485997 O\n0.336605 0.675030 0.516976 O\n0.450619 0.419895 0.185754 O\n0.550836 0.551376 0.823524 O\n",
"nsites": 21,
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"updated_at": "2021-11-28T01:36:50.610000Z",
"spacegroup": 8
},
{
"id": "mp-766435",
"created_at": "2022-09-04T14:45:14.839170Z",
"structure_string": "Mn2 Fe6 P8 O32\n1.0\n9.937214 0.000000 0.000000\n0.000000 7.726425 0.000000\n0.000000 1.513286 7.589380\nMn Fe P O\n2 6 8 32\ndirect\n0.464831 0.840230 0.404526 Mn\n0.535169 0.340230 0.404526 Mn\n0.475758 0.362822 0.894854 Fe\n0.524242 0.862822 0.894854 Fe\n0.976983 0.640714 0.609592 Fe\n0.976222 0.139373 0.109842 Fe\n0.023017 0.140714 0.609592 Fe\n0.023778 0.639373 0.109842 Fe\n0.348573 0.583611 0.163764 P\n0.349682 0.087755 0.665070 P\n0.650318 0.587755 0.665070 P\n0.651427 0.083611 0.163764 P\n0.848341 0.915214 0.834054 P\n0.847165 0.414795 0.335297 P\n0.151659 0.415214 0.834054 P\n0.152835 0.914795 0.335297 P\n0.303991 0.949403 0.301474 O\n0.301606 0.448752 0.797480 O\n0.369532 0.740583 0.011146 O\n0.371626 0.240836 0.508175 O\n0.423205 0.914222 0.639737 O\n0.422233 0.611282 0.336387 O\n0.422688 0.116283 0.837407 O\n0.419584 0.412611 0.130654 O\n0.577312 0.616283 0.837407 O\n0.580416 0.912611 0.130654 O\n0.577767 0.111282 0.336387 O\n0.576795 0.414222 0.639737 O\n0.628374 0.740836 0.508175 O\n0.630468 0.240583 0.011146 O\n0.698394 0.948752 0.797480 O\n0.696009 0.449403 0.301474 O\n0.800902 0.556982 0.694920 O\n0.802657 0.052328 0.197844 O\n0.868225 0.260346 0.489157 O\n0.870616 0.761486 0.988344 O\n0.924215 0.887321 0.661904 O\n0.920763 0.587892 0.363315 O\n0.922878 0.087996 0.862340 O\n0.921023 0.387162 0.162718 O\n0.075785 0.387321 0.661904 O\n0.079237 0.087892 0.363315 O\n0.077122 0.587996 0.862340 O\n0.078977 0.887162 0.162718 O\n0.129384 0.261486 0.988344 O\n0.131775 0.760346 0.489157 O\n0.199098 0.056982 0.694920 O\n0.197343 0.552328 0.197844 O\n",
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"elements": [
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],
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"formula_full": "Mn2 Fe6 P8 O32",
"formula_reduced": "MnFe3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -383.21055345,
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"spacegroup": 7
},
{
"id": "mp-7984",
"created_at": "2022-09-04T14:45:14.848401Z",
"structure_string": "K1 Os1 F6\n1.0\n3.382497 -3.846093 0.000000\n3.382497 3.846093 0.000000\n-0.990732 0.000000 5.025154\nK Os F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Os\n0.298416 0.920988 0.226841 F\n0.226841 0.298416 0.920988 F\n0.079012 0.773159 0.701584 F\n0.773159 0.701584 0.079012 F\n0.701584 0.079012 0.773159 F\n0.920988 0.226841 0.298416 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.360236120589284,
"density_atomic": 0.06118619045366446,
"volume": 130.7484571385156,
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"formula_full": "K1 Os1 F6",
"formula_reduced": "KOsF6",
"formula_anonymous": "ABC6",
"energy": -43.62181725,
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"updated_at": "2021-11-28T01:36:52.452000Z",
"spacegroup": 148
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{
"id": "mp-1204063",
"created_at": "2022-09-04T14:45:14.850779Z",
"structure_string": "Li88 Ge20\n1.0\n0.000000 9.432644 9.432644\n9.432644 0.000000 9.432644\n9.432644 9.432644 0.000000\nLi Ge\n88 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.075693 0.075693 0.772922 Li\n0.075693 0.772922 0.075693 Li\n0.772922 0.075693 0.075693 Li\n0.075693 0.075693 0.075693 Li\n0.168688 0.168688 0.493937 Li\n0.168688 0.493937 0.168688 Li\n0.493937 0.168688 0.168688 Li\n0.168688 0.168688 0.168688 Li\n0.327846 0.327846 0.016462 Li\n0.327846 0.016462 0.327846 Li\n0.016462 0.327846 0.327846 Li\n0.327846 0.327846 0.327846 Li\n0.422356 0.422356 0.732931 Li\n0.422356 0.732931 0.422356 Li\n0.732931 0.422356 0.422356 Li\n0.422356 0.422356 0.422356 Li\n0.583129 0.583129 0.250614 Li\n0.583129 0.250614 0.583129 Li\n0.250614 0.583129 0.583129 Li\n0.583129 0.583129 0.583129 Li\n0.828921 0.828921 0.513236 Li\n0.828921 0.513236 0.828921 Li\n0.513236 0.828921 0.828921 Li\n0.828921 0.828921 0.828921 Li\n0.832286 0.167714 0.832286 Li\n0.167714 0.167714 0.832286 Li\n0.167714 0.832286 0.832286 Li\n0.167714 0.832286 0.167714 Li\n0.832286 0.832286 0.167714 Li\n0.832286 0.167714 0.167714 Li\n0.914142 0.585858 0.914142 Li\n0.585858 0.585858 0.914142 Li\n0.585858 0.914142 0.914142 Li\n0.585858 0.914142 0.585858 Li\n0.914142 0.914142 0.585858 Li\n0.914142 0.585858 0.585858 Li\n0.326883 0.001754 0.001754 Li\n0.001754 0.669608 0.001754 Li\n0.669608 0.326883 0.001754 Li\n0.669608 0.001754 0.001754 Li\n0.326883 0.001754 0.669608 Li\n0.001754 0.001754 0.326883 Li\n0.001754 0.669608 0.326883 Li\n0.001754 0.326883 0.001754 Li\n0.001754 0.001754 0.669608 Li\n0.001754 0.326883 0.669608 Li\n0.669608 0.001754 0.326883 Li\n0.326883 0.669608 0.001754 Li\n0.504395 0.821326 0.169884 Li\n0.821326 0.504395 0.169884 Li\n0.504395 0.504395 0.169884 Li\n0.504395 0.169884 0.821326 Li\n0.504395 0.169884 0.504395 Li\n0.821326 0.169884 0.504395 Li\n0.169884 0.504395 0.504395 Li\n0.169884 0.504395 0.821326 Li\n0.169884 0.821326 0.504395 Li\n0.821326 0.504395 0.504395 Li\n0.504395 0.821326 0.504395 Li\n0.504395 0.504395 0.821326 Li\n0.922322 0.253773 0.570133 Li\n0.253773 0.253773 0.570133 Li\n0.253773 0.922322 0.570133 Li\n0.253773 0.570133 0.253773 Li\n0.922322 0.570133 0.253773 Li\n0.253773 0.570133 0.922322 Li\n0.570133 0.253773 0.922322 Li\n0.570133 0.922322 0.253773 Li\n0.570133 0.253773 0.253773 Li\n0.253773 0.922322 0.253773 Li\n0.253773 0.253773 0.922322 Li\n0.922322 0.253773 0.253773 Li\n0.421272 0.748324 0.082081 Li\n0.748324 0.748324 0.082080 Li\n0.748324 0.421272 0.082081 Li\n0.748324 0.082081 0.748324 Li\n0.421272 0.082081 0.748324 Li\n0.748324 0.082081 0.421272 Li\n0.082081 0.748324 0.421272 Li\n0.082081 0.421272 0.748324 Li\n0.082081 0.748324 0.748324 Li\n0.748324 0.421272 0.748324 Li\n0.748324 0.748324 0.421272 Li\n0.421272 0.748324 0.748324 Li\n0.911646 0.911646 0.265061 Ge\n0.911646 0.265061 0.911646 Ge\n0.265061 0.911646 0.911646 Ge\n0.911646 0.911646 0.911646 Ge\n0.666422 0.666422 0.000734 Ge\n0.666422 0.000734 0.666422 Ge\n0.000734 0.666422 0.666422 Ge\n0.666422 0.666422 0.666422 Ge\n0.675178 0.324822 0.675178 Ge\n0.324822 0.324822 0.675178 Ge\n0.324822 0.675178 0.675178 Ge\n0.324822 0.675178 0.324822 Ge\n0.675178 0.675178 0.324822 Ge\n0.675178 0.324822 0.324822 Ge\n0.425878 0.074122 0.425878 Ge\n0.074122 0.074122 0.425878 Ge\n0.074122 0.425878 0.425878 Ge\n0.074122 0.425878 0.074122 Ge\n0.425878 0.425878 0.074122 Ge\n0.425878 0.074122 0.074122 Ge\n",
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"formula_full": "Li88 Ge20",
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{
"id": "mp-1180812",
"created_at": "2022-09-04T14:45:14.833044Z",
"structure_string": "Na6 V2 I2 O26\n1.0\n6.434527 0.000000 0.000000\n0.244578 8.537425 0.000000\n0.200884 3.070625 10.084529\nNa V I O\n6 2 2 26\ndirect\n0.786346 0.492872 0.192179 Na\n0.213654 0.507128 0.807821 Na\n0.385822 0.897749 0.346811 Na\n0.614178 0.102251 0.653189 Na\n0.383422 0.760907 0.056444 Na\n0.616578 0.239093 0.943556 Na\n0.076449 0.185781 0.047715 V\n0.923551 0.814219 0.952285 V\n0.153931 0.126555 0.772785 I\n0.846069 0.873445 0.227215 I\n0.283744 0.999080 0.681297 O\n0.716256 0.000920 0.318703 O\n0.026307 0.294885 0.575617 O\n0.973693 0.705115 0.424383 O\n0.375078 0.269073 0.748617 O\n0.624922 0.730927 0.251383 O\n0.299917 0.283212 0.042242 O\n0.700083 0.716788 0.957758 O\n0.886464 0.303648 0.087584 O\n0.113536 0.696352 0.912416 O\n0.993338 0.270109 0.857573 O\n0.006662 0.729891 0.142427 O\n0.895805 0.997677 0.791681 O\n0.104195 0.002323 0.208319 O\n0.206450 0.005996 0.950158 O\n0.793550 0.994004 0.049842 O\n0.184838 0.396080 0.273175 O\n0.815162 0.603920 0.726825 O\n0.348796 0.470273 0.251948 O\n0.651204 0.529727 0.748052 O\n0.491463 0.254671 0.395269 O\n0.508537 0.745329 0.604731 O\n0.170006 0.670387 0.436209 O\n0.829994 0.329613 0.563791 O\n0.319508 0.190924 0.403204 O\n0.680492 0.809076 0.596796 O\n",
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"formula_full": "Na6 V2 I2 O26",
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{
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"structure_string": "Sm1 Gd1 Se2\n1.0\n6.946613 -2.077934 0.000000\n6.946613 2.077934 0.000000\n6.325043 0.000000 3.545008\nSm Gd Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Gd\n0.250693 0.250693 0.250693 Se\n0.749307 0.749307 0.749307 Se\n",
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{
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{
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{
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{
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"structure_string": "Li5 Fe2 Cu3 O10\n1.0\n5.070026 0.000000 0.000000\n-1.497398 5.324688 0.000000\n-1.846207 -2.238434 7.080094\nLi Fe Cu O\n5 2 3 10\ndirect\n0.204747 0.894502 0.393971 Li\n0.396214 0.295372 0.787937 Li\n0.500000 0.500000 0.500000 Li\n0.603786 0.704628 0.212063 Li\n0.795253 0.105498 0.606029 Li\n0.095762 0.684205 0.690408 Fe\n0.904238 0.315795 0.309592 Fe\n0.000000 0.500000 0.000000 Cu\n0.701016 0.890565 0.900930 Cu\n0.298984 0.109435 0.099070 Cu\n0.053529 0.043048 0.848750 O\n0.349598 0.668861 0.926822 O\n0.134719 0.315423 0.540632 O\n0.215478 0.529277 0.245497 O\n0.454928 0.886728 0.670132 O\n0.545072 0.113272 0.329868 O\n0.784522 0.470723 0.754503 O\n0.865281 0.684577 0.459368 O\n0.650402 0.331139 0.073178 O\n0.946471 0.956952 0.151250 O\n",
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]
}