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{
"id": "mp-755329",
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"structure_string": "Li12 Fe4 O8 F8\n1.0\n5.114130 0.000000 0.056360\n-1.699877 5.936895 4.818304\n-1.699876 -5.936894 4.818304\nLi Fe O F\n12 4 8 8\ndirect\n0.249998 0.308516 0.191485 Li\n0.250004 0.808515 0.691484 Li\n0.749997 0.691485 0.808516 Li\n0.750003 0.191484 0.308516 Li\n0.250001 0.569940 0.930059 Li\n0.250000 0.069941 0.430060 Li\n0.750001 0.430058 0.069940 Li\n0.750000 0.930059 0.569942 Li\n0.250000 0.186636 0.813363 Li\n0.250000 0.686634 0.313365 Li\n0.750000 0.313364 0.686635 Li\n0.750000 0.813366 0.186634 Li\n0.250001 0.951358 0.048642 Fe\n0.749998 0.548642 0.451361 Fe\n0.249994 0.451356 0.548644 Fe\n0.749998 0.048648 0.951353 Fe\n0.007100 0.554660 0.677769 O\n0.007093 0.054665 0.177765 O\n0.492908 0.822234 0.945334 O\n0.492899 0.322232 0.445340 O\n0.507101 0.177769 0.054660 O\n0.507093 0.677767 0.554666 O\n0.992906 0.445335 0.322233 O\n0.992900 0.945340 0.822231 O\n0.009073 0.688193 0.064690 F\n0.009083 0.188201 0.564692 F\n0.509073 0.564690 0.188194 F\n0.509083 0.064692 0.688202 F\n0.490918 0.435308 0.811798 F\n0.490928 0.935309 0.311807 F\n0.990918 0.311798 0.935307 F\n0.990928 0.811806 0.435310 F\n",
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"formula_full": "Li12 Fe4 O8 F8",
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"spacegroup": 13
},
{
"id": "mp-1211735",
"created_at": "2022-09-04T14:39:06.428413Z",
"structure_string": "K2 Al2 Fe4 F4\n1.0\n6.466750 0.000000 0.000000\n0.000000 6.466750 0.000000\n0.000000 0.000000 6.649724\nK Al Fe F\n2 2 4 4\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.147041 0.647041 0.000000 Fe\n0.852959 0.352959 0.000000 Fe\n0.352959 0.147041 0.000000 Fe\n0.647041 0.852959 0.000000 Fe\n0.000000 0.000000 0.277882 F\n0.000000 0.000000 0.722118 F\n0.500000 0.500000 0.722118 F\n0.500000 0.500000 0.277882 F\n",
"nsites": 12,
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"elements": [
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"Al",
"Fe",
"F"
],
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"density": 2.5768410968862216,
"density_atomic": 0.04315245242923719,
"volume": 278.0838474864898,
"volume_molar": 13.955500605383447,
"formula_full": "K2 Al2 Fe4 F4",
"formula_reduced": "KAlFe2F2",
"formula_anonymous": "ABC2D2",
"energy": -57.34831448,
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"spacegroup": 127
},
{
"id": "mp-1235267",
"created_at": "2022-09-04T14:39:06.140373Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.429831 -0.265557 0.389764\n-0.267521 5.640043 -0.393030\n0.486403 -0.488192 8.404957\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.785108 0.487643 0.337254 Li\n0.428696 0.611085 0.169532 Tb\n0.950922 0.064265 0.218480 Tb\n0.496539 0.441399 0.739186 Tb\n0.042407 0.924601 0.778629 Tb\n0.070557 0.412623 0.534695 Al\n0.501545 0.032401 0.990099 Al\n0.976609 0.494314 0.963664 Fe\n0.532704 0.965619 0.530894 Fe\n0.335268 0.982323 0.196073 O\n0.121389 0.445590 0.319834 O\n0.636214 0.037493 0.761079 O\n0.898675 0.532706 0.728521 O\n0.772077 0.841739 0.009981 O\n0.754904 0.253249 0.479549 O\n0.235306 0.174792 0.591246 O\n0.295441 0.713056 0.928349 O\n0.246230 0.224913 0.949998 O\n0.313081 0.676386 0.588481 O\n0.700882 0.785496 0.347171 O\n0.705448 0.314974 0.087287 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.08242052323795591,
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"formula_full": "Li1 Tb4 Al2 Fe2 O12",
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"updated_at": "2021-11-28T01:34:25.423000Z",
"spacegroup": 1
},
{
"id": "mp-1227121",
"created_at": "2022-09-04T14:39:06.479637Z",
"structure_string": "Ca1 Th1 Nb2 O8\n1.0\n5.671082 3.644827 0.000000\n-5.671082 3.644827 0.000000\n0.000000 3.450119 3.909838\nCa Th Nb O\n1 1 2 8\ndirect\n0.629157 0.370843 0.000000 Ca\n0.371548 0.628452 0.500000 Th\n0.107011 0.892989 0.000000 Nb\n0.894685 0.105315 0.500000 Nb\n0.788827 0.728324 0.441556 O\n0.719939 0.789915 0.949714 O\n0.210085 0.280061 0.050286 O\n0.271676 0.211173 0.558444 O\n0.058866 0.638178 0.906519 O\n0.633078 0.046693 0.416541 O\n0.953307 0.366922 0.583459 O\n0.361822 0.941134 0.093481 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.07424199621444569,
"volume": 161.6335849232606,
"volume_molar": 8.111501666260743,
"formula_full": "Ca1 Th1 Nb2 O8",
"formula_reduced": "CaThNb2O8",
"formula_anonymous": "ABC2D8",
"energy": -111.39823676,
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"spacegroup": 5
},
{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
"nsites": 52,
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"elements": [
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],
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"volume_molar": 6.890224856398932,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
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"energy": -363.7256172,
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:39:06.142944Z",
"structure_string": "Sr2 La14 Zn3 Cu5 O32\n1.0\n5.401872 0.000000 0.000000\n0.000000 5.561783 0.000000\n0.000000 0.076726 25.941352\nSr La Zn Cu O\n2 14 3 5 32\ndirect\n0.000000 0.504871 0.318781 Sr\n0.000000 0.995778 0.072155 Sr\n0.000000 0.513242 0.820304 La\n0.000000 0.016617 0.932376 La\n0.500000 0.514988 0.569374 La\n0.500000 0.014220 0.679834 La\n0.500000 0.986673 0.820362 La\n0.500000 0.485203 0.931160 La\n0.000000 0.022657 0.426169 La\n0.000000 0.982558 0.569240 La\n0.000000 0.486430 0.680721 La\n0.500000 0.518938 0.070825 La\n0.500000 0.014068 0.180032 La\n0.500000 0.979456 0.317834 La\n0.500000 0.490109 0.428218 La\n0.000000 0.484030 0.180833 La\n0.000000 0.999129 0.751029 Zn\n0.500000 0.002483 0.496586 Zn\n0.500000 0.500951 0.751421 Zn\n0.000000 0.998820 0.249375 Cu\n0.000000 0.498458 0.498759 Cu\n0.500000 0.000558 0.002245 Cu\n0.500000 0.498448 0.250493 Cu\n0.000000 0.503368 0.002243 Cu\n0.251236 0.748112 0.993194 O\n0.000000 0.941273 0.840991 O\n0.000000 0.440998 0.906141 O\n0.748544 0.751423 0.742240 O\n0.749508 0.249440 0.757244 O\n0.748764 0.748112 0.993194 O\n0.500000 0.942971 0.591090 O\n0.500000 0.438641 0.658601 O\n0.500000 0.557510 0.840087 O\n0.500000 0.053767 0.907605 O\n0.245704 0.744036 0.494975 O\n0.246258 0.255645 0.507944 O\n0.251456 0.751423 0.742240 O\n0.250492 0.249440 0.757244 O\n0.000000 0.969832 0.338967 O\n0.000000 0.430387 0.410756 O\n0.000000 0.567280 0.594895 O\n0.000000 0.060086 0.658541 O\n0.742248 0.748301 0.244180 O\n0.740784 0.248071 0.253143 O\n0.754296 0.744036 0.494975 O\n0.753742 0.255645 0.507944 O\n0.500000 0.944953 0.090877 O\n0.500000 0.447053 0.156998 O\n0.500000 0.566196 0.344009 O\n0.500000 0.051417 0.410960 O\n0.252908 0.255951 0.002185 O\n0.257752 0.748301 0.244180 O\n0.259216 0.248071 0.253143 O\n0.000000 0.529317 0.092716 O\n0.000000 0.046289 0.166115 O\n0.747092 0.255951 0.002185 O\n",
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"formula_full": "Sr2 La14 Zn3 Cu5 O32",
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{
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"structure_string": "Sr7 Ca1 Mn2 Fe6 O24\n1.0\n5.531550 -5.532479 0.000000\n5.531550 5.532479 0.000000\n0.000000 0.000000 7.779630\nSr Ca Mn Fe O\n7 1 2 6 24\ndirect\n0.749410 0.250620 0.500000 Sr\n0.250591 0.250591 0.500000 Sr\n0.250620 0.749410 0.500000 Sr\n0.749387 0.250579 0.000000 Sr\n0.250576 0.250576 0.000000 Sr\n0.749420 0.749420 0.000000 Sr\n0.250579 0.749387 0.000000 Sr\n0.749355 0.749355 0.500000 Ca\n0.500498 0.500498 0.749438 Mn\n0.500498 0.500498 0.250562 Mn\n0.999428 0.999428 0.749423 Fe\n0.500565 0.999388 0.749445 Fe\n0.999388 0.500565 0.749445 Fe\n0.999428 0.999428 0.250577 Fe\n0.500565 0.999388 0.250555 Fe\n0.999388 0.500565 0.250555 Fe\n0.997354 0.997354 0.500000 O\n0.502606 0.997379 0.500000 O\n0.997379 0.502606 0.500000 O\n0.502772 0.502772 0.500000 O\n0.999661 0.999661 0.000000 O\n0.500339 0.999666 0.000000 O\n0.999666 0.500339 0.000000 O\n0.500251 0.500251 0.000000 O\n0.999641 0.249056 0.749660 O\n0.500348 0.254480 0.749680 O\n0.997371 0.750942 0.747333 O\n0.502742 0.745558 0.747276 O\n0.999641 0.249056 0.250340 O\n0.500348 0.254480 0.250320 O\n0.997371 0.750942 0.252667 O\n0.502742 0.745558 0.252724 O\n0.750942 0.997371 0.747333 O\n0.249056 0.999641 0.749660 O\n0.745558 0.502742 0.747276 O\n0.254480 0.500348 0.749680 O\n0.750942 0.997371 0.252667 O\n0.249056 0.999641 0.250340 O\n0.745558 0.502742 0.252724 O\n0.254480 0.500348 0.250320 O\n",
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{
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"structure_string": "K4 C4 N4\n1.0\n4.601805 0.000000 0.000000\n0.536627 7.802785 0.000000\n0.337142 2.739131 7.972319\nK C N\n4 4 4\ndirect\n0.788667 0.522845 0.239148 K\n0.208476 0.477416 0.754720 K\n0.294430 0.018328 0.258074 K\n0.704028 0.983535 0.736739 K\n0.817843 0.798350 0.449207 C\n0.325591 0.298956 0.450398 C\n0.189832 0.737655 0.946444 C\n0.692853 0.232410 0.949765 C\n0.180863 0.198240 0.553362 N\n0.670617 0.699690 0.552189 N\n0.813653 0.265321 0.056209 N\n0.313147 0.767255 0.053744 N\n",
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{
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{
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"formula_full": "K4 Mo8 O26",
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{
"id": "mp-758113",
"created_at": "2022-09-04T14:39:06.152089Z",
"structure_string": "Li3 Fe6 Si6 O24\n1.0\n8.771839 0.000000 0.000000\n-2.631966 8.382166 0.000000\n-2.714645 -3.789574 7.451831\nLi Fe Si O\n3 6 6 24\ndirect\n0.061303 0.457580 0.232101 Li\n0.232925 0.056323 0.455906 Li\n0.537234 0.772606 0.938977 Li\n0.892661 0.718773 0.130046 Fe\n0.434598 0.621795 0.216830 Fe\n0.620730 0.211071 0.428741 Fe\n0.136465 0.901843 0.729767 Fe\n0.200851 0.428499 0.613222 Fe\n0.721550 0.133726 0.897703 Fe\n0.278672 0.868509 0.105463 Si\n0.798852 0.572268 0.383802 Si\n0.873085 0.099566 0.270465 Si\n0.379148 0.789673 0.573534 Si\n0.564547 0.387118 0.786345 Si\n0.098317 0.283334 0.875492 Si\n0.963531 0.962338 0.287756 O\n0.396903 0.753154 0.088418 O\n0.077429 0.742790 0.064779 O\n0.901556 0.576879 0.254999 O\n0.302288 0.387429 0.039829 O\n0.738332 0.029640 0.059115 O\n0.665724 0.665522 0.344125 O\n0.674888 0.366469 0.333739 O\n0.316474 0.654460 0.364535 O\n0.945542 0.674920 0.594862 O\n0.747374 0.085917 0.376464 O\n0.588726 0.936719 0.671893 O\n0.378616 0.036417 0.311160 O\n0.257924 0.902021 0.582914 O\n0.033805 0.304781 0.364104 O\n0.664731 0.349930 0.658965 O\n0.350341 0.670100 0.683448 O\n0.353648 0.314824 0.650335 O\n0.656077 0.600793 0.933285 O\n0.278773 0.943112 0.958017 O\n0.961343 0.285817 0.968164 O\n0.079309 0.383379 0.746728 O\n0.594235 0.269580 0.895890 O\n0.061011 0.080263 0.755328 O\n",
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"formula_full": "Li3 Fe6 Si6 O24",
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{
"id": "mp-1172825",
"created_at": "2022-09-04T14:39:07.664153Z",
"structure_string": "Zr2 Br2 N2\n1.0\n1.748235 -3.028032 0.000000\n1.748235 3.028032 0.000000\n0.000000 0.000000 13.873535\nZr Br N\n2 2 2\ndirect\n0.000000 0.000000 0.836203 Zr\n0.000000 0.000000 0.163797 Zr\n0.666667 0.333333 0.310589 Br\n0.333333 0.666667 0.689411 Br\n0.666667 0.333333 0.879084 N\n0.333333 0.666667 0.120916 N\n",
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"formula_full": "Zr2 Br2 N2",
"formula_reduced": "ZrBrN",
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]
}