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{
"id": "mp-753602",
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"structure_string": "Li12 Mn4 O8 F8\n1.0\n-0.000161 -4.033377 -4.033364\n-8.882871 -2.016856 -2.016870\n-0.000010 4.107517 -4.107502\nLi Mn O F\n12 4 8 8\ndirect\n0.750101 0.500323 0.000002 Li\n0.000107 0.000309 0.500004 Li\n0.250101 0.500319 0.000002 Li\n0.500109 0.000305 0.500004 Li\n0.375496 0.750190 0.750160 Li\n0.625501 0.250188 0.250161 Li\n0.875492 0.750189 0.750159 Li\n0.125496 0.250188 0.250161 Li\n0.375496 0.750191 0.249848 Li\n0.625500 0.250189 0.749847 Li\n0.875491 0.750190 0.249848 Li\n0.125495 0.250189 0.749847 Li\n0.500070 0.000695 0.999904 Mn\n0.750075 0.500728 0.499931 Mn\n0.000097 0.000684 0.999906 Mn\n0.249834 0.500864 0.500164 Mn\n0.499993 0.500921 0.272854 O\n0.749977 0.000953 0.772852 O\n0.000007 0.500922 0.272855 O\n0.249965 0.000953 0.772854 O\n0.499989 0.500921 0.727142 O\n0.749973 0.000954 0.227156 O\n0.000002 0.500922 0.727140 O\n0.249963 0.000953 0.227156 O\n0.370179 0.260982 0.000005 F\n0.620193 0.760980 0.500003 F\n0.870186 0.260962 0.000005 F\n0.120202 0.760959 0.500004 F\n0.630262 0.740701 0.000006 F\n0.880251 0.240694 0.500003 F\n0.130253 0.740724 0.000004 F\n0.380248 0.240709 0.500004 F\n",
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"spacegroup": 65
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{
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"created_at": "2022-09-04T14:42:17.154359Z",
"structure_string": "K6 Ta11 O30\n1.0\n9.077305 -9.139948 0.000000\n9.077305 9.139948 0.000000\n0.000000 0.000000 3.960099\nK Ta O\n6 11 30\ndirect\n0.837771 0.162229 0.000000 K\n0.170112 0.829888 0.000000 K\n0.312388 0.325413 0.000000 K\n0.674587 0.687612 0.000000 K\n0.497952 0.989964 0.000000 K\n0.010036 0.502048 0.000000 K\n0.572070 0.194436 0.500000 Ta\n0.420734 0.794654 0.500000 Ta\n0.084475 0.287222 0.500000 Ta\n0.930350 0.719003 0.500000 Ta\n0.280997 0.069650 0.500000 Ta\n0.712778 0.915525 0.500000 Ta\n0.205346 0.579266 0.500000 Ta\n0.805564 0.427930 0.500000 Ta\n0.486314 0.513686 0.500000 Ta\n0.994037 0.005963 0.500000 Ta\n0.616583 0.383417 0.000000 Ta\n0.708722 0.291278 0.500000 O\n0.290342 0.709658 0.500000 O\n0.214915 0.212793 0.500000 O\n0.787207 0.785085 0.500000 O\n0.505867 0.494133 0.000000 O\n0.999426 0.000574 0.000000 O\n0.515248 0.349013 0.500000 O\n0.505349 0.655568 0.500000 O\n0.999935 0.157118 0.500000 O\n0.001071 0.845540 0.500000 O\n0.154460 0.998929 0.500000 O\n0.842882 0.000065 0.500000 O\n0.344432 0.494651 0.500000 O\n0.650987 0.484752 0.500000 O\n0.641938 0.069366 0.500000 O\n0.357367 0.931122 0.500000 O\n0.143137 0.431505 0.500000 O\n0.856240 0.563307 0.500000 O\n0.436693 0.143760 0.500000 O\n0.568495 0.856863 0.500000 O\n0.068878 0.642633 0.500000 O\n0.930634 0.358062 0.500000 O\n0.580983 0.230311 0.000000 O\n0.424718 0.792019 0.000000 O\n0.075818 0.295337 0.000000 O\n0.920960 0.701634 0.000000 O\n0.298366 0.079040 0.000000 O\n0.704663 0.924182 0.000000 O\n0.207981 0.575282 0.000000 O\n0.769689 0.419017 0.000000 O\n",
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"elements": [
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"density": 6.835643912441061,
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"volume": 657.1079050736536,
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"formula_full": "K6 Ta11 O30",
"formula_reduced": "K6Ta11O30",
"formula_anonymous": "A6B11C30",
"energy": -431.83347384,
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"updated_at": "2021-11-28T01:35:35.041000Z",
"spacegroup": 38
},
{
"id": "mp-20141",
"created_at": "2022-09-04T14:42:11.323566Z",
"structure_string": "Mn12 O16\n1.0\n3.069850 0.000000 0.000001\n0.000001 9.725080 -0.000001\n0.000002 -0.000001 9.953222\nMn O\n12 16\ndirect\n0.295460 0.750001 0.143341 Mn\n0.295439 0.249999 0.356658 Mn\n0.784870 0.429995 0.114210 Mn\n0.784868 0.570006 0.385791 Mn\n0.784867 0.070006 0.114209 Mn\n0.784866 0.929994 0.385791 Mn\n0.704565 0.250001 0.856645 Mn\n0.704555 0.750000 0.643363 Mn\n0.215144 0.429998 0.614229 Mn\n0.215133 0.930000 0.885769 Mn\n0.215139 0.570000 0.885770 Mn\n0.215139 0.070002 0.614230 Mn\n0.365288 0.500000 0.250000 O\n0.365286 0.000000 0.250000 O\n0.634724 0.999999 0.749999 O\n0.634726 0.500000 0.750000 O\n0.205029 0.750000 0.798639 O\n0.794984 0.750000 0.298637 O\n0.205033 0.250000 0.701362 O\n0.794978 0.250000 0.201362 O\n0.792656 0.111806 0.470748 O\n0.792658 0.611806 0.029251 O\n0.792657 0.388194 0.470748 O\n0.207318 0.888198 0.529258 O\n0.207320 0.611802 0.529257 O\n0.207318 0.111803 0.970742 O\n0.207319 0.388197 0.970742 O\n0.792657 0.888194 0.029251 O\n",
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"formula_full": "Mn12 O16",
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"updated_at": "2021-11-28T01:35:38.229000Z",
"spacegroup": 57
},
{
"id": "mp-554649",
"created_at": "2022-09-04T14:42:11.427968Z",
"structure_string": "Na6 Ni2 F12\n1.0\n5.782684 0.000000 0.000000\n0.000000 5.512430 0.000000\n0.000000 5.419931 7.967933\nNa Ni F\n6 2 12\ndirect\n0.559171 0.721247 0.257634 Na\n0.059171 0.278753 0.242366 Na\n0.440829 0.278753 0.742366 Na\n0.940829 0.721247 0.757634 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.227783 0.753147 0.576237 F\n0.727783 0.246853 0.923763 F\n0.772217 0.246853 0.423763 F\n0.272217 0.753147 0.076237 F\n0.321039 0.330596 0.451212 F\n0.821039 0.669404 0.048788 F\n0.678961 0.669404 0.548788 F\n0.178961 0.330596 0.951212 F\n0.059522 0.104236 0.776679 F\n0.559522 0.895764 0.723321 F\n0.940478 0.895764 0.223321 F\n0.440478 0.104236 0.276679 F\n",
"nsites": 20,
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"elements": [
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"density": 3.159754134542251,
"density_atomic": 0.07874296685029669,
"volume": 253.99093785764111,
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"formula_full": "Na6 Ni2 F12",
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"spacegroup": 14
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{
"id": "mp-1226321",
"created_at": "2022-09-04T14:42:11.173371Z",
"structure_string": "Cu20 Sn4 B8 O40\n1.0\n6.458740 0.000000 -0.444613\n0.000000 9.639499 0.000000\n-0.139605 0.000000 12.285986\nCu Sn B O\n20 4 8 40\ndirect\n0.018519 0.498800 0.277574 Cu\n0.981481 0.998800 0.222426 Cu\n0.981481 0.501200 0.722426 Cu\n0.018519 0.001200 0.777574 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.528260 0.482752 0.275672 Cu\n0.471740 0.982752 0.224328 Cu\n0.471740 0.517248 0.724328 Cu\n0.528260 0.017248 0.775672 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.740876 0.484561 0.498868 Cu\n0.259124 0.984561 0.001132 Cu\n0.259124 0.515439 0.501132 Cu\n0.740876 0.015439 0.998868 Cu\n0.786718 0.264833 0.876995 Cu\n0.213282 0.764833 0.623005 Cu\n0.213282 0.735167 0.123005 Cu\n0.786718 0.235167 0.376995 Cu\n0.282627 0.263441 0.877187 Sn\n0.717373 0.763441 0.622813 Sn\n0.717373 0.736559 0.122813 Sn\n0.282627 0.236559 0.377187 Sn\n0.186345 0.727554 0.867634 B\n0.813655 0.227554 0.632366 B\n0.813655 0.272446 0.132366 B\n0.186345 0.772446 0.367634 B\n0.690479 0.743453 0.869917 B\n0.309521 0.243453 0.630083 B\n0.309521 0.256547 0.130083 B\n0.690479 0.756547 0.369917 B\n0.820501 0.344480 0.035322 O\n0.179499 0.844480 0.464678 O\n0.179499 0.655520 0.964678 O\n0.820501 0.155520 0.535322 O\n0.498876 0.413496 0.856471 O\n0.501124 0.913496 0.643529 O\n0.501124 0.586504 0.143529 O\n0.498876 0.086504 0.356471 O\n0.169296 0.660257 0.766613 O\n0.830704 0.160257 0.733387 O\n0.830704 0.339743 0.233387 O\n0.169296 0.839743 0.266613 O\n0.782265 0.370029 0.633167 O\n0.217735 0.870029 0.866833 O\n0.217735 0.629971 0.366833 O\n0.782265 0.129971 0.133167 O\n0.683521 0.669271 0.773125 O\n0.316479 0.169271 0.726875 O\n0.316479 0.330729 0.226875 O\n0.683521 0.830729 0.273125 O\n0.082756 0.107734 0.912201 O\n0.917244 0.607734 0.587799 O\n0.917244 0.892266 0.087799 O\n0.082756 0.392266 0.412201 O\n0.559325 0.134029 0.906182 O\n0.440675 0.634029 0.593818 O\n0.440675 0.865971 0.093818 O\n0.559325 0.365971 0.406182 O\n0.019093 0.395670 0.855742 O\n0.980907 0.895670 0.644258 O\n0.980907 0.604330 0.144258 O\n0.019093 0.104330 0.355742 O\n0.286193 0.384389 0.629882 O\n0.713807 0.884389 0.870118 O\n0.713807 0.615611 0.370118 O\n0.286193 0.115611 0.129882 O\n0.319588 0.335772 0.036794 O\n0.680412 0.835772 0.463206 O\n0.680412 0.664228 0.963206 O\n0.319588 0.164228 0.536794 O\n",
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"formula_full": "Cu20 Sn4 B8 O40",
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{
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"structure_string": "Sr6 Cu6 P8 O32\n1.0\n5.017465 0.000000 0.000000\n0.000000 9.356656 0.000000\n0.000000 8.601952 15.175947\nSr Cu P O\n6 6 8 32\ndirect\n0.534796 0.805870 0.736061 Sr\n0.465204 0.194130 0.263939 Sr\n0.965204 0.805870 0.236061 Sr\n0.000000 0.500000 0.500000 Sr\n0.034796 0.194130 0.763939 Sr\n0.500000 0.500000 0.000000 Sr\n0.036417 0.706139 0.621015 Cu\n0.463583 0.706139 0.121015 Cu\n0.536417 0.293861 0.878985 Cu\n0.963583 0.293861 0.378985 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.520614 0.466935 0.663075 P\n0.979386 0.466935 0.163075 P\n0.020614 0.533065 0.836925 P\n0.009872 0.938708 0.412251 P\n0.990128 0.061292 0.587749 P\n0.509872 0.061292 0.087749 P\n0.490128 0.938708 0.912251 P\n0.479386 0.533065 0.336925 P\n0.308322 0.072120 0.918471 O\n0.214075 0.004012 0.093848 O\n0.560313 0.230332 0.004717 O\n0.020474 0.326431 0.261818 O\n0.439687 0.769668 0.995283 O\n0.979526 0.673569 0.738182 O\n0.824488 0.477186 0.643385 O\n0.924100 0.363767 0.850584 O\n0.914577 0.065223 0.671598 O\n0.136170 0.407221 0.108981 O\n0.285925 0.004012 0.593848 O\n0.714075 0.995988 0.406152 O\n0.636170 0.592779 0.391019 O\n0.939687 0.230332 0.504717 O\n0.520474 0.673569 0.238182 O\n0.691678 0.927880 0.081529 O\n0.424100 0.636233 0.649416 O\n0.060313 0.769668 0.495283 O\n0.175512 0.522814 0.356615 O\n0.785925 0.995988 0.906152 O\n0.585423 0.065223 0.171598 O\n0.479526 0.326431 0.761818 O\n0.863830 0.592779 0.891019 O\n0.675512 0.477186 0.143385 O\n0.414577 0.934777 0.828402 O\n0.808322 0.927880 0.581529 O\n0.075900 0.636233 0.149416 O\n0.324488 0.522814 0.856615 O\n0.363830 0.407221 0.608981 O\n0.575900 0.363767 0.350584 O\n0.085423 0.934777 0.328402 O\n0.191678 0.072120 0.418471 O\n",
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{
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"structure_string": "K2 Co1 H2 Se2 O10\n1.0\n5.483607 0.000000 0.000000\n-1.714239 6.416706 0.000000\n-0.737903 -2.726586 7.132558\nK Co H Se O\n2 1 2 2 10\ndirect\n0.285197 0.683254 0.273344 K\n0.714803 0.316746 0.726656 K\n0.000000 0.000000 0.000000 Co\n0.885986 0.016334 0.285553 H\n0.114014 0.983666 0.714447 H\n0.356756 0.713066 0.774180 Se\n0.643244 0.286934 0.225820 Se\n0.376425 0.892039 0.661956 O\n0.623575 0.107961 0.338044 O\n0.261995 0.450017 0.633554 O\n0.738005 0.549983 0.366446 O\n0.625836 0.764316 0.929271 O\n0.374164 0.235684 0.070729 O\n0.126904 0.740201 0.913933 O\n0.873096 0.259799 0.086067 O\n0.024445 0.968189 0.224318 O\n0.975555 0.031811 0.775682 O\n",
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{
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{
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{
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{
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