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{
"id": "mp-1143241",
"created_at": "2022-09-04T14:39:08.099142Z",
"structure_string": "Cr12 Si12 O48\n1.0\n-5.613921 5.613921 5.613921\n5.613921 -5.613921 5.613921\n5.613921 5.613921 -5.613921\nCr Si O\n12 12 48\ndirect\n0.875000 0.750000 0.625000 Cr\n0.875000 0.625000 0.250000 Cr\n0.625000 0.875000 0.750000 Cr\n0.250000 0.875000 0.625000 Cr\n0.750000 0.625000 0.875000 Cr\n0.625000 0.250000 0.875000 Cr\n0.125000 0.250000 0.375000 Cr\n0.125000 0.375000 0.750000 Cr\n0.375000 0.125000 0.250000 Cr\n0.750000 0.125000 0.375000 Cr\n0.250000 0.375000 0.125000 Cr\n0.375000 0.750000 0.125000 Cr\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.592280 0.903525 0.368111 O\n0.368111 0.592280 0.903525 O\n0.275831 0.311245 0.907720 O\n0.464586 0.596475 0.188755 O\n0.311245 0.903525 0.035414 O\n0.131889 0.035414 0.224169 O\n0.368111 0.275831 0.464586 O\n0.903525 0.368111 0.592280 O\n0.188755 0.224169 0.592280 O\n0.464586 0.368111 0.275831 O\n0.903525 0.035414 0.311245 O\n0.596475 0.907720 0.131889 O\n0.907720 0.131889 0.596475 O\n0.275831 0.464586 0.368111 O\n0.592280 0.188755 0.224169 O\n0.224169 0.592280 0.188755 O\n0.035414 0.311245 0.903525 O\n0.907720 0.275831 0.311245 O\n0.035414 0.224169 0.131889 O\n0.811245 0.775831 0.407720 O\n0.311245 0.907720 0.275831 O\n0.596475 0.188755 0.464586 O\n0.224169 0.131889 0.035414 O\n0.131889 0.596475 0.907720 O\n0.407720 0.096475 0.631889 O\n0.631889 0.407720 0.096475 O\n0.724169 0.688755 0.092280 O\n0.535414 0.403525 0.811245 O\n0.688755 0.096475 0.964586 O\n0.868111 0.964586 0.775831 O\n0.631889 0.724169 0.535414 O\n0.096475 0.631889 0.407720 O\n0.868111 0.403525 0.092280 O\n0.775831 0.868111 0.964586 O\n0.403525 0.811245 0.535414 O\n0.688755 0.092280 0.724169 O\n0.811245 0.535414 0.403525 O\n0.964586 0.775831 0.868111 O\n0.092280 0.724169 0.688755 O\n0.964586 0.688755 0.096475 O\n0.775831 0.407720 0.811245 O\n0.407720 0.811245 0.775831 O\n0.724169 0.535414 0.631889 O\n0.092280 0.868111 0.403525 O\n0.403525 0.092280 0.868111 O\n0.096475 0.964586 0.688755 O\n0.535414 0.631889 0.724169 O\n0.188755 0.464586 0.596475 O\n",
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],
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"density": 4.056698672484752,
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"volume": 707.7157844842338,
"volume_molar": 5.919394544774834,
"formula_full": "Cr12 Si12 O48",
"formula_reduced": "CrSiO4",
"formula_anonymous": "ABC4",
"energy": -576.1603784399999,
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"spacegroup": 230
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{
"id": "mp-1216499",
"created_at": "2022-09-04T14:39:11.723454Z",
"structure_string": "V3 Fe1 S6\n1.0\n-2.797295 -4.845059 0.000000\n5.594591 0.000000 0.000000\n0.000000 -3.230038 5.562567\nV Fe S\n3 1 6\ndirect\n0.662241 0.331121 0.006638 V\n0.337759 0.668879 0.993362 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Fe\n0.157231 0.247226 0.261448 S\n0.828547 0.581321 0.261448 S\n0.491326 0.910005 0.261448 S\n0.842769 0.752774 0.738552 S\n0.171453 0.418679 0.738552 S\n0.508674 0.089995 0.738552 S\n",
"nsites": 10,
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"volume": 150.77962794479419,
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"formula_full": "V3 Fe1 S6",
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{
"id": "mp-1207564",
"created_at": "2022-09-04T14:39:09.402925Z",
"structure_string": "Yb4 Mn4 Fe4 O20\n1.0\n5.724804 0.000000 0.000000\n0.000000 7.244445 0.000000\n0.000000 0.000000 8.392482\nYb Mn Fe O\n4 4 4 20\ndirect\n0.500000 0.367867 0.330817 Yb\n0.500000 0.632133 0.669183 Yb\n0.500000 0.132133 0.830817 Yb\n0.500000 0.867867 0.169183 Yb\n0.251033 0.000000 0.500000 Mn\n0.748967 0.000000 0.500000 Mn\n0.748967 0.500000 0.000000 Mn\n0.251033 0.500000 0.000000 Mn\n0.000000 0.100387 0.148190 Fe\n0.000000 0.899613 0.851810 Fe\n0.000000 0.399613 0.648190 Fe\n0.000000 0.600387 0.351810 Fe\n0.248491 0.109253 0.289818 O\n0.751509 0.890747 0.710182 O\n0.248491 0.890747 0.710182 O\n0.751509 0.390747 0.789818 O\n0.751509 0.109253 0.289818 O\n0.248491 0.609253 0.210182 O\n0.751509 0.609253 0.210182 O\n0.248491 0.390747 0.789818 O\n0.209823 0.000000 0.000000 O\n0.790177 0.000000 0.000000 O\n0.790177 0.500000 0.500000 O\n0.209823 0.500000 0.500000 O\n0.500000 0.339288 0.055669 O\n0.500000 0.660712 0.944331 O\n0.500000 0.160712 0.555669 O\n0.500000 0.839288 0.444331 O\n0.000000 0.343097 0.075854 O\n0.000000 0.656903 0.924146 O\n0.000000 0.156903 0.575854 O\n0.000000 0.843097 0.424146 O\n",
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"O"
],
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"density": 6.942878283408053,
"density_atomic": 0.09193773876132515,
"volume": 348.06163857339976,
"volume_molar": 6.550238064516433,
"formula_full": "Yb4 Mn4 Fe4 O20",
"formula_reduced": "YbMnFeO5",
"formula_anonymous": "ABCD5",
"energy": -246.60522148,
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"updated_at": "2021-11-28T01:34:30.136000Z",
"spacegroup": 55
},
{
"id": "mp-1223158",
"created_at": "2022-09-04T14:39:07.490789Z",
"structure_string": "Na1 Eu1 Ti8 P12 O48\n1.0\n-4.266330 -7.383542 0.002379\n8.532226 -4.924561 7.335854\n-4.268248 2.459895 7.337231\nNa Eu Ti P O\n1 1 8 12 48\ndirect\n0.999678 0.999782 0.000106 Na\n0.500174 0.500038 0.499979 Eu\n0.000602 0.361413 0.724310 Ti\n0.499618 0.862843 0.225172 Ti\n0.999511 0.638489 0.275759 Ti\n0.500346 0.137198 0.774925 Ti\n0.499214 0.349147 0.199673 Ti\n0.000786 0.855791 0.709733 Ti\n0.500721 0.650884 0.800319 Ti\n0.999281 0.144206 0.289974 Ti\n0.214057 0.243475 0.996763 P\n0.716890 0.744368 0.498638 P\n0.638608 0.391087 0.848916 P\n0.136087 0.891351 0.352156 P\n0.146626 0.607155 0.635557 P\n0.648097 0.105927 0.133857 P\n0.785867 0.756591 0.003352 P\n0.283002 0.255687 0.501386 P\n0.361628 0.608949 0.151149 P\n0.863841 0.108658 0.647545 P\n0.853394 0.392741 0.364425 P\n0.351836 0.894090 0.866252 P\n0.953974 0.484699 0.289271 O\n0.454946 0.984290 0.790022 O\n0.862899 0.666996 0.106989 O\n0.362407 0.167634 0.605282 O\n0.182296 0.621144 0.151222 O\n0.683303 0.122359 0.652174 O\n0.046089 0.515281 0.710810 O\n0.545172 0.015709 0.210105 O\n0.137137 0.333002 0.893124 O\n0.637591 0.832426 0.394863 O\n0.817869 0.378898 0.848830 O\n0.316486 0.877682 0.347875 O\n0.913133 0.822757 0.917205 O\n0.415041 0.324134 0.418199 O\n0.406069 0.501575 0.241790 O\n0.908098 0.002199 0.736906 O\n0.677440 0.417370 0.325330 O\n0.179082 0.914942 0.825702 O\n0.086910 0.177292 0.082852 O\n0.584885 0.675919 0.581886 O\n0.594056 0.498416 0.758255 O\n0.091717 0.997746 0.262847 O\n0.322609 0.582657 0.674599 O\n0.820891 0.085131 0.174086 O\n0.314207 0.303959 0.114014 O\n0.815611 0.800284 0.617471 O\n0.586836 0.401079 0.015563 O\n0.086995 0.900026 0.519520 O\n0.100773 0.715610 0.702545 O\n0.596803 0.214972 0.202288 O\n0.685713 0.696069 0.886063 O\n0.184337 0.199671 0.382683 O\n0.413290 0.598929 0.984485 O\n0.912757 0.099974 0.480204 O\n0.899309 0.284389 0.297240 O\n0.403151 0.785039 0.797832 O\n0.630045 0.115043 0.961399 O\n0.135631 0.610998 0.461906 O\n0.318274 0.167026 0.909161 O\n0.813228 0.662474 0.410968 O\n0.551901 0.299045 0.773614 O\n0.051500 0.795205 0.282688 O\n0.369860 0.884977 0.038557 O\n0.864339 0.388835 0.538064 O\n0.681863 0.833120 0.090866 O\n0.186742 0.337559 0.589075 O\n0.448324 0.700912 0.226419 O\n0.948550 0.204677 0.717209 O\n",
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"formula_full": "Na1 Eu1 Ti8 P12 O48",
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"spacegroup": 2
},
{
"id": "mp-759990",
"created_at": "2022-09-04T14:39:11.749708Z",
"structure_string": "Li8 Mn8 F32\n1.0\n-6.014279 0.000000 0.000000\n2.993028 9.729325 0.000000\n3.006848 -0.001027 -9.732461\nLi Mn F\n8 8 32\ndirect\n0.877247 0.749175 0.001394 Li\n0.873073 0.249908 0.501894 Li\n0.371303 0.999906 0.248452 Li\n0.121674 0.503080 0.250071 Li\n0.874606 0.495602 0.748419 Li\n0.627243 0.002823 0.749738 Li\n0.133086 0.753659 0.496057 Li\n0.121796 0.250517 0.996596 Li\n0.636950 0.255199 0.999277 Mn\n0.365102 0.501243 0.746164 Mn\n0.881397 0.000983 0.246644 Mn\n0.623423 0.754591 0.501113 Mn\n0.379504 0.244784 0.500057 Mn\n0.116663 0.998988 0.755495 Mn\n0.635593 0.499708 0.255268 Mn\n0.363260 0.744920 0.000214 Mn\n0.493229 0.342463 0.097333 F\n0.861868 0.600427 0.165439 F\n0.867334 0.411239 0.352826 F\n0.651428 0.100077 0.160322 F\n0.900515 0.099034 0.665057 F\n0.956066 0.353254 0.087178 F\n0.049645 0.159308 0.402206 F\n0.239542 0.344227 0.588265 F\n0.308795 0.154983 0.913398 F\n0.491947 0.852598 0.590764 F\n0.233842 0.835059 0.098683 F\n0.306179 0.665730 0.400886 F\n0.103050 0.090515 0.149273 F\n0.607696 0.414961 0.845525 F\n0.344583 0.086644 0.655677 F\n0.606513 0.598601 0.658873 F\n0.394561 0.402032 0.342609 F\n0.654420 0.914434 0.347145 F\n0.394294 0.587276 0.156742 F\n0.894801 0.910532 0.853100 F\n0.695814 0.334298 0.600142 F\n0.762794 0.165245 0.898541 F\n0.512353 0.147522 0.410719 F\n0.689342 0.845263 0.089403 F\n0.763347 0.654872 0.413492 F\n0.953105 0.840699 0.598683 F\n0.045941 0.647343 0.909313 F\n0.098819 0.901206 0.336370 F\n0.349751 0.902388 0.843143 F\n0.133206 0.588449 0.647523 F\n0.140645 0.401205 0.837317 F\n0.512253 0.658857 0.903968 F\n",
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{
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"structure_string": "Gd8 Si16 C4 N24\n1.0\n10.014118 0.000000 0.000000\n0.000000 5.999598 0.000000\n0.000000 5.930300 10.451102\nGd Si C N\n8 16 4 24\ndirect\n0.565008 0.668277 0.095043 Gd\n0.065008 0.331723 0.404957 Gd\n0.434992 0.331723 0.904957 Gd\n0.934992 0.668277 0.595043 Gd\n0.415872 0.337846 0.419247 Gd\n0.915872 0.662154 0.080753 Gd\n0.584128 0.662154 0.580753 Gd\n0.084128 0.337846 0.919247 Gd\n0.480882 0.994083 0.249280 Si\n0.980882 0.005917 0.250720 Si\n0.519118 0.005917 0.750720 Si\n0.019118 0.994083 0.749280 Si\n0.213479 0.834205 0.420514 Si\n0.713479 0.165795 0.079486 Si\n0.786521 0.165795 0.579486 Si\n0.286521 0.834205 0.920514 Si\n0.207068 0.798691 0.176633 Si\n0.707068 0.201309 0.323367 Si\n0.792932 0.201309 0.823367 Si\n0.292932 0.798691 0.676633 Si\n0.227809 0.322924 0.159263 Si\n0.727809 0.677076 0.340737 Si\n0.772191 0.677076 0.840737 Si\n0.272191 0.322924 0.659263 Si\n0.292848 0.977217 0.252403 C\n0.792848 0.022783 0.247597 C\n0.707152 0.022783 0.747597 C\n0.207152 0.977217 0.752403 C\n0.212096 0.953914 0.010508 N\n0.712096 0.046086 0.489492 N\n0.787904 0.046086 0.989492 N\n0.287904 0.953914 0.510508 N\n0.046454 0.939851 0.398894 N\n0.546454 0.060149 0.101106 N\n0.953546 0.060149 0.601106 N\n0.453546 0.939851 0.898894 N\n0.038229 0.763979 0.222311 N\n0.538229 0.236021 0.277689 N\n0.961771 0.236021 0.777689 N\n0.461771 0.763979 0.722311 N\n0.289410 0.495866 0.001959 N\n0.789410 0.504134 0.498041 N\n0.710590 0.504134 0.998041 N\n0.210590 0.495866 0.501959 N\n0.263759 0.482431 0.244772 N\n0.763759 0.517569 0.255228 N\n0.736241 0.517569 0.755228 N\n0.236241 0.482431 0.744772 N\n0.054473 0.298011 0.139092 N\n0.554473 0.701989 0.360908 N\n0.945527 0.701989 0.860908 N\n0.445527 0.298011 0.639092 N\n",
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"formula_full": "Gd8 Si16 C4 N24",
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},
{
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