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{
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"structure_string": "Li20 Fe12 F56\n1.0\n7.258603 0.000000 0.000000\n0.000000 11.604027 0.000000\n0.000000 0.000000 12.591218\nLi Fe F\n20 12 56\ndirect\n0.000128 0.009838 0.006867 Li\n0.807425 0.097835 0.278092 Li\n0.319866 0.098814 0.275134 Li\n0.814946 0.217944 0.011025 Li\n0.836075 0.212422 0.494593 Li\n0.336075 0.287578 0.994593 Li\n0.314946 0.282056 0.511025 Li\n0.819866 0.401186 0.775134 Li\n0.307425 0.402165 0.778092 Li\n0.500128 0.490162 0.506867 Li\n0.499872 0.509838 0.006867 Li\n0.692575 0.597835 0.278092 Li\n0.180134 0.598814 0.275134 Li\n0.685054 0.717944 0.011025 Li\n0.663925 0.712422 0.494593 Li\n0.163925 0.787578 0.994593 Li\n0.185054 0.782056 0.511025 Li\n0.680134 0.901186 0.775134 Li\n0.192575 0.902165 0.778092 Li\n0.999872 0.990162 0.506867 Li\n0.503022 0.001211 0.495012 Fe\n0.998586 0.148678 0.751313 Fe\n0.495627 0.168184 0.745733 Fe\n0.995627 0.331816 0.245733 Fe\n0.498586 0.351322 0.251313 Fe\n0.003022 0.498789 0.995012 Fe\n0.996978 0.501211 0.495012 Fe\n0.501414 0.648678 0.751313 Fe\n0.004373 0.668184 0.745733 Fe\n0.504373 0.831816 0.245733 Fe\n0.001414 0.851322 0.251313 Fe\n0.496978 0.998789 0.995012 Fe\n0.922599 0.986648 0.754868 F\n0.739160 0.065459 0.441343 F\n0.730045 0.065049 0.039287 F\n0.567408 0.043855 0.844752 F\n0.577289 0.057897 0.637769 F\n0.363667 0.136769 0.455269 F\n0.362221 0.134107 0.029789 F\n0.254702 0.086353 0.746500 F\n0.996096 0.140345 0.906413 F\n0.994124 0.134617 0.594659 F\n0.579019 0.191134 0.251230 F\n0.940815 0.225720 0.356180 F\n0.930989 0.218744 0.145020 F\n0.752323 0.228711 0.750429 F\n0.252323 0.271289 0.250429 F\n0.430989 0.281256 0.645020 F\n0.440815 0.274280 0.856180 F\n0.079019 0.308866 0.751230 F\n0.494124 0.365383 0.094659 F\n0.496096 0.359655 0.406413 F\n0.862221 0.365893 0.529789 F\n0.754702 0.413647 0.246500 F\n0.863667 0.363231 0.955269 F\n0.077289 0.442103 0.137769 F\n0.067408 0.456145 0.344752 F\n0.230045 0.434951 0.539287 F\n0.239160 0.434541 0.941343 F\n0.422599 0.513352 0.254868 F\n0.577401 0.486648 0.754868 F\n0.760840 0.565459 0.441343 F\n0.769955 0.565049 0.039287 F\n0.932592 0.543855 0.844752 F\n0.922711 0.557897 0.637769 F\n0.136333 0.636769 0.455269 F\n0.137779 0.634107 0.029789 F\n0.245298 0.586353 0.746500 F\n0.503904 0.640345 0.906413 F\n0.505876 0.634617 0.594659 F\n0.920981 0.691134 0.251230 F\n0.559185 0.725720 0.356180 F\n0.569011 0.718744 0.145020 F\n0.747677 0.728711 0.750429 F\n0.247677 0.771289 0.250429 F\n0.069011 0.781256 0.645020 F\n0.059185 0.774280 0.856180 F\n0.420981 0.808866 0.751230 F\n0.005876 0.865383 0.094659 F\n0.003904 0.859655 0.406413 F\n0.637779 0.865893 0.529789 F\n0.745298 0.913647 0.246500 F\n0.636333 0.863231 0.955269 F\n0.422711 0.942103 0.137769 F\n0.432592 0.956145 0.344752 F\n0.269955 0.934951 0.539287 F\n0.260840 0.934541 0.941343 F\n0.077401 0.013352 0.254868 F\n",
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{
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"structure_string": "Li4 Mn12 O4 F20\n1.0\n5.089009 7.103720 0.000000\n-5.089009 7.103720 0.000000\n0.000000 7.085318 7.254750\nLi Mn O F\n4 12 4 20\ndirect\n0.492530 0.024069 0.470579 Li\n0.020175 0.523090 0.456162 Li\n0.024069 0.492530 0.970579 Li\n0.523090 0.020175 0.956162 Li\n0.244773 0.257184 0.722774 Mn\n0.951515 0.044302 0.749664 Mn\n0.527549 0.452312 0.251391 Mn\n0.778212 0.269143 0.479723 Mn\n0.269144 0.778212 0.979723 Mn\n0.257184 0.244773 0.222774 Mn\n0.746822 0.768095 0.783359 Mn\n0.216788 0.700792 0.546540 Mn\n0.700792 0.216788 0.046540 Mn\n0.044302 0.951515 0.249664 Mn\n0.452312 0.527549 0.751391 Mn\n0.768095 0.746822 0.283359 Mn\n0.036286 0.738527 0.221865 O\n0.738527 0.036286 0.721865 O\n0.241789 0.461832 0.759793 O\n0.461832 0.241789 0.259793 O\n0.284270 0.047084 0.958548 F\n0.262790 0.507820 0.447948 F\n0.522415 0.222226 0.518447 F\n0.785108 0.479101 0.977832 F\n0.997493 0.215289 0.245237 F\n0.215289 0.997493 0.745237 F\n0.488028 0.722826 0.052017 F\n0.047084 0.284270 0.458548 F\n0.744637 0.529260 0.250714 F\n0.529260 0.744637 0.750714 F\n0.950835 0.734150 0.547071 F\n0.773737 0.020412 0.268069 F\n0.020412 0.773737 0.768069 F\n0.507820 0.262790 0.947948 F\n0.222226 0.522415 0.018447 F\n0.479101 0.785108 0.477832 F\n0.264101 0.952634 0.292266 F\n0.952634 0.264101 0.792266 F\n0.722826 0.488028 0.552017 F\n0.734150 0.950835 0.047071 F\n",
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{
"id": "mp-1173842",
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"structure_string": "Na2 Ca2 Mg6 Fe12 P18 O72\n1.0\n6.275845 5.952528 0.000000\n-6.275845 5.952528 0.000000\n0.000000 4.256726 17.696197\nNa Ca Mg Fe P O\n2 2 6 12 18 72\ndirect\n0.256870 0.743130 0.250000 Na\n0.743130 0.256870 0.750000 Na\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.653157 0.678271 0.585646 Mg\n0.346843 0.321729 0.414354 Mg\n0.968330 0.031670 0.250000 Mg\n0.678271 0.653157 0.085646 Mg\n0.321729 0.346843 0.914354 Mg\n0.031670 0.968330 0.750000 Mg\n0.019728 0.824845 0.543645 Fe\n0.501940 0.317111 0.623602 Fe\n0.498060 0.682889 0.376398 Fe\n0.980272 0.175155 0.456355 Fe\n0.358492 0.161027 0.208761 Fe\n0.838973 0.641508 0.291239 Fe\n0.824845 0.019728 0.043645 Fe\n0.317111 0.501940 0.123602 Fe\n0.682889 0.498060 0.876398 Fe\n0.175155 0.980272 0.956355 Fe\n0.161027 0.358492 0.708761 Fe\n0.641508 0.838973 0.791239 Fe\n0.310135 0.592024 0.540642 P\n0.202505 0.127668 0.583223 P\n0.748478 0.027708 0.624513 P\n0.251522 0.972292 0.375487 P\n0.797495 0.872332 0.416777 P\n0.689865 0.407976 0.459358 P\n0.640454 0.919997 0.208899 P\n0.544396 0.455604 0.250000 P\n0.080003 0.359546 0.291101 P\n0.592024 0.310135 0.040642 P\n0.127668 0.202505 0.083223 P\n0.027708 0.748478 0.124513 P\n0.972292 0.251522 0.875487 P\n0.872332 0.797495 0.916777 P\n0.407976 0.689865 0.959358 P\n0.919997 0.640454 0.708899 P\n0.455604 0.544396 0.750000 P\n0.359546 0.080003 0.791101 P\n0.863223 0.696645 0.631422 O\n0.299258 0.444489 0.605394 O\n0.105183 0.164527 0.657087 O\n0.184414 0.951266 0.578439 O\n0.145319 0.649046 0.540195 O\n0.627472 0.913607 0.604103 O\n0.431821 0.717008 0.551908 O\n0.686208 0.191787 0.628589 O\n0.381868 0.159152 0.582883 O\n0.364986 0.534056 0.463644 O\n0.165911 0.229812 0.509927 O\n0.899556 0.041214 0.562482 O\n0.100444 0.958786 0.437518 O\n0.834089 0.770188 0.490073 O\n0.635014 0.465944 0.536356 O\n0.618132 0.840848 0.417117 O\n0.313792 0.808213 0.371411 O\n0.568179 0.282992 0.448092 O\n0.372528 0.086393 0.395897 O\n0.854681 0.350954 0.459805 O\n0.815586 0.048734 0.421561 O\n0.202607 0.030092 0.297000 O\n0.894817 0.835473 0.342913 O\n0.700742 0.555511 0.394606 O\n0.627942 0.770747 0.273238 O\n0.440278 0.500564 0.322022 O\n0.136777 0.303355 0.368578 O\n0.508652 0.279600 0.251289 O\n0.470502 0.970406 0.207916 O\n0.955938 0.243752 0.278631 O\n0.756248 0.044062 0.221369 O\n0.029594 0.529498 0.292084 O\n0.720400 0.491348 0.248711 O\n0.696645 0.863223 0.131422 O\n0.499436 0.559722 0.177978 O\n0.229253 0.372058 0.226762 O\n0.444489 0.299258 0.105394 O\n0.164527 0.105183 0.157087 O\n0.969908 0.797393 0.203000 O\n0.951266 0.184414 0.078439 O\n0.649046 0.145319 0.040195 O\n0.913607 0.627472 0.104103 O\n0.717008 0.431821 0.051908 O\n0.191787 0.686208 0.128589 O\n0.159152 0.381868 0.082883 O\n0.534056 0.364986 0.963644 O\n0.229812 0.165911 0.009927 O\n0.041214 0.899556 0.062482 O\n0.958786 0.100444 0.937518 O\n0.770188 0.834089 0.990073 O\n0.465944 0.635014 0.036356 O\n0.840848 0.618132 0.917117 O\n0.808213 0.313792 0.871411 O\n0.282992 0.568179 0.948092 O\n0.086393 0.372528 0.895897 O\n0.350954 0.854681 0.959805 O\n0.048734 0.815586 0.921561 O\n0.030092 0.202607 0.797000 O\n0.835473 0.894817 0.842913 O\n0.555511 0.700742 0.894606 O\n0.770747 0.627942 0.773238 O\n0.500564 0.440278 0.822022 O\n0.303355 0.136777 0.868578 O\n0.279600 0.508652 0.751289 O\n0.970406 0.470502 0.707916 O\n0.243752 0.955938 0.778631 O\n0.044062 0.756248 0.721369 O\n0.529498 0.029594 0.792084 O\n0.491348 0.720400 0.748711 O\n0.559722 0.499436 0.677978 O\n0.372058 0.229253 0.726762 O\n0.797393 0.969908 0.703000 O\n",
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{
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"structure_string": "Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 0.625338 0.255405 Ca\n0.273398 0.625381 0.751707 Ca\n0.766690 0.124880 0.254142 Ca\n0.768426 0.125058 0.755300 Ca\n0.767909 0.625203 0.254427 Ca\n0.773044 0.624954 0.755659 Ca\n0.997233 0.998124 0.249508 Ti\n0.998686 0.998344 0.751831 Ti\n0.997082 0.500522 0.250650 Ti\n0.251403 0.998803 0.998383 Ti\n0.252304 0.997748 0.502819 Ti\n0.249162 0.501526 0.998017 Ti\n0.249888 0.249684 0.997191 Ti\n0.251710 0.251493 0.504247 Ti\n0.250666 0.750012 0.999295 Ti\n0.995841 0.251230 0.249901 Ti\n0.998317 0.251546 0.751486 Ti\n0.998744 0.750101 0.250363 Ti\n0.000455 0.501775 0.749453 Mn\n0.502734 0.999390 0.252028 Mn\n0.502240 0.999772 0.752002 Mn\n0.502196 0.501560 0.252398 Mn\n0.501443 0.501754 0.748272 Mn\n0.251618 0.502374 0.500709 Mn\n0.748343 0.999228 0.001555 Mn\n0.746741 0.998488 0.501427 Mn\n0.749909 0.500362 0.000577 Mn\n0.749905 0.501094 0.502566 Mn\n0.252196 0.748536 0.498956 Mn\n0.749745 0.249545 0.001964 Mn\n0.746613 0.251123 0.501643 Mn\n0.748479 0.750899 0.000141 Mn\n0.750021 0.749275 0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 0.646793 O\n0.852766 0.269690 0.141668 O\n0.853180 0.268516 0.642163 O\n0.852830 0.769667 0.143215 O\n0.853761 0.770962 0.647303 O\n0.361004 0.487682 0.142671 O\n0.354649 0.481265 0.647173 O\n0.359211 0.980014 0.145537 O\n0.357956 0.980633 0.648311 O\n0.853391 0.480755 0.142921 O\n0.853848 0.479068 0.647317 O\n0.852010 0.979914 0.142000 O\n0.853143 0.981427 0.642103 O\n0.141161 0.012785 0.358716 O\n0.143690 0.017551 0.853572 O\n0.145323 0.520934 0.357878 O\n0.142765 0.521165 0.851979 O\n0.646712 0.020057 0.352768 O\n0.647113 0.020495 0.852435 O\n0.646534 0.520855 0.354216 O\n0.646016 0.520126 0.853327 O\n0.399050 0.016640 0.394612 O\n0.398436 0.019309 0.892910 O\n0.396678 0.520958 0.397068 O\n0.395160 0.520807 0.889553 O\n0.886006 0.014046 0.391669 O\n0.891701 0.017280 0.898075 O\n0.891285 0.520041 0.397344 O\n0.896212 0.520535 0.897283 O\n0.104774 0.482198 0.104445 O\n0.103720 0.480342 0.603202 O\n0.106210 0.980383 0.104799 O\n0.106826 0.979602 0.606956 O\n0.608592 0.484496 0.107920 O\n0.604488 0.480635 0.602138 O\n0.603339 0.979002 0.102180 O\n0.602495 0.979272 0.602437 O\n0.001795 0.376451 0.285338 O\n0.008318 0.378163 0.785962 O\n0.007723 0.873584 0.285469 O\n0.008451 0.871794 0.786099 O\n0.510272 0.375423 0.288915 O\n0.511569 0.375408 0.779889 O\n0.511878 0.874708 0.291316 O\n0.511245 0.874616 0.790567 O\n0.498379 0.123753 0.211112 O\n0.490994 0.124600 0.709905 O\n0.490062 0.626345 0.211812 O\n0.490342 0.625362 0.708879 O\n0.991538 0.124645 0.216088 O\n0.989560 0.124897 0.723907 O\n0.991580 0.625324 0.214108 O\n0.987690 0.625008 0.708969 O\n0.239931 0.124169 0.025783 O\n0.247460 0.124734 0.534605 O\n0.239793 0.625909 0.035133 O\n0.240158 0.625281 0.540409 O\n0.739845 0.124271 0.040298 O\n0.740123 0.124857 0.540386 O\n0.740653 0.625726 0.039411 O\n0.738187 0.625171 0.541446 O\n0.260109 0.378453 0.474533 O\n0.253692 0.375434 0.964057 O\n0.260142 0.871342 0.464093 O\n0.259402 0.874593 0.962299 O\n0.759399 0.376056 0.461664 O\n0.757968 0.375234 0.960637 O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n",
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"elements": [
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"formula_full": "Sr4 Ca28 Ti12 Mn20 O96",
"formula_reduced": "SrCa7Ti3Mn5O24",
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"updated_at": "2021-11-28T01:34:33.035000Z",
"spacegroup": 1
},
{
"id": "mp-650224",
"created_at": "2022-09-04T14:41:52.031507Z",
"structure_string": "Fe14 P16 O56\n1.0\n4.286957 -4.925960 0.000000\n4.286957 4.925960 0.000000\n0.000000 0.000000 23.953934\nFe P O\n14 16 56\ndirect\n0.307570 0.307570 0.000000 Fe\n0.071250 0.071250 0.500000 Fe\n0.692430 0.692430 0.500000 Fe\n0.964024 0.680321 0.137610 Fe\n0.680321 0.964024 0.862390 Fe\n0.285404 0.586252 0.876211 Fe\n0.319679 0.035976 0.362390 Fe\n0.928750 0.928750 0.000000 Fe\n0.714596 0.413748 0.376211 Fe\n0.035976 0.319679 0.637610 Fe\n0.720799 0.279201 0.750000 Fe\n0.279201 0.720799 0.250000 Fe\n0.413748 0.714596 0.623789 Fe\n0.586252 0.285404 0.123789 Fe\n0.476128 0.759809 0.119892 P\n0.073842 0.178370 0.124133 P\n0.759809 0.476128 0.880108 P\n0.189604 0.595090 0.504048 P\n0.701780 0.776472 0.733008 P\n0.223528 0.298220 0.766992 P\n0.595090 0.189604 0.495952 P\n0.523872 0.240191 0.619892 P\n0.298220 0.223528 0.233008 P\n0.810396 0.404910 0.004048 P\n0.821630 0.926158 0.375867 P\n0.240191 0.523872 0.380108 P\n0.178370 0.073842 0.875867 P\n0.926158 0.821630 0.624133 P\n0.776472 0.701780 0.266992 P\n0.404910 0.810396 0.995952 P\n0.983928 0.572474 0.879665 O\n0.721035 0.724530 0.404722 O\n0.293173 0.716372 0.344200 O\n0.956317 0.702679 0.225390 O\n0.364159 0.390862 0.629075 O\n0.779522 0.591787 0.758189 O\n0.220478 0.408213 0.258189 O\n0.016072 0.427526 0.379665 O\n0.043683 0.297321 0.725390 O\n0.635841 0.609138 0.129075 O\n0.502993 0.270160 0.200955 O\n0.293787 0.604325 0.443297 O\n0.098964 0.379005 0.521267 O\n0.408213 0.220478 0.741811 O\n0.742589 0.025600 0.496508 O\n0.706827 0.283628 0.844200 O\n0.087636 0.667825 0.627317 O\n0.278965 0.275470 0.904722 O\n0.275470 0.278965 0.095278 O\n0.390862 0.364159 0.370925 O\n0.384617 0.681010 0.538382 O\n0.010391 0.030344 0.597752 O\n0.591787 0.779522 0.241811 O\n0.716372 0.293173 0.655800 O\n0.379005 0.098964 0.478733 O\n0.969656 0.989609 0.902248 O\n0.729840 0.497007 0.299045 O\n0.030344 0.010391 0.402248 O\n0.318990 0.615383 0.961618 O\n0.724530 0.721035 0.595278 O\n0.609138 0.635841 0.870925 O\n0.395675 0.706213 0.056703 O\n0.123901 0.128287 0.813264 O\n0.989609 0.969656 0.097752 O\n0.681010 0.384617 0.461618 O\n0.257411 0.974400 0.996508 O\n0.128287 0.123901 0.186736 O\n0.497007 0.729840 0.700955 O\n0.572474 0.983928 0.120335 O\n0.901036 0.620995 0.021267 O\n0.620995 0.901036 0.978733 O\n0.283628 0.706827 0.155800 O\n0.706213 0.395675 0.943297 O\n0.604325 0.293787 0.556703 O\n0.974400 0.257411 0.003492 O\n0.615383 0.318990 0.038382 O\n0.025600 0.742589 0.503492 O\n0.297321 0.043683 0.274610 O\n0.912364 0.332175 0.127317 O\n0.667825 0.087636 0.372683 O\n0.876099 0.871713 0.313264 O\n0.427526 0.016072 0.620335 O\n0.270160 0.502993 0.799045 O\n0.702679 0.956317 0.774610 O\n0.871713 0.876099 0.686736 O\n0.332175 0.912364 0.872683 O\n",
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"elements": [
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"formula_full": "Fe14 P16 O56",
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"updated_at": "2021-11-28T01:35:37.902000Z",
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},
{
"id": "mp-1247605",
"created_at": "2022-09-04T14:45:06.826401Z",
"structure_string": "Ca32 Ti12 Mn20 O96\n1.0\n10.865151 0.000000 -0.001553\n0.000000 15.229453 0.000000\n-0.001535 0.000000 10.708203\nCa Ti Mn O\n32 12 20 96\ndirect\n0.019421 0.125000 0.496228 Ca\n0.019435 0.125000 0.995943 Ca\n0.022571 0.625000 0.497430 Ca\n0.019420 0.625000 0.994784 Ca\n0.524285 0.125000 0.495572 Ca\n0.524311 0.125000 0.995243 Ca\n0.523554 0.625000 0.495704 Ca\n0.523986 0.625000 0.995146 Ca\n0.480454 0.374706 0.004256 Ca\n0.479380 0.376113 0.505613 Ca\n0.480454 0.875294 0.004256 Ca\n0.479380 0.873887 0.505613 Ca\n0.976026 0.375777 0.002798 Ca\n0.976251 0.375817 0.505128 Ca\n0.976026 0.874223 0.002798 Ca\n0.976251 0.874183 0.505128 Ca\n0.230340 0.375304 0.246906 Ca\n0.229217 0.376531 0.744642 Ca\n0.230340 0.874696 0.246906 Ca\n0.229217 0.873469 0.744643 Ca\n0.725912 0.374830 0.245844 Ca\n0.726417 0.375170 0.744987 Ca\n0.725912 0.875170 0.245844 Ca\n0.726417 0.874830 0.744988 Ca\n0.274215 0.125000 0.253982 Ca\n0.274395 0.125000 0.753788 Ca\n0.274161 0.625000 0.255544 Ca\n0.272884 0.625000 0.751847 Ca\n0.769257 0.125000 0.255179 Ca\n0.769210 0.125000 0.754772 Ca\n0.769063 0.625000 0.254604 Ca\n0.772952 0.625000 0.755124 Ca\n0.998665 0.999905 0.250073 Ti\n0.998436 0.999246 0.749773 Ti\n0.998884 0.499766 0.250407 Ti\n0.251226 0.999832 0.000057 Ti\n0.251063 0.999308 0.500768 Ti\n0.250744 0.499978 0.999217 Ti\n0.251226 0.250168 0.000057 Ti\n0.251063 0.250692 0.500768 Ti\n0.250744 0.750022 0.999217 Ti\n0.998665 0.250095 0.250073 Ti\n0.998436 0.250754 0.749773 Ti\n0.998884 0.750234 0.250407 Ti\n0.000790 0.501361 0.749645 Mn\n0.501517 0.000255 0.251713 Mn\n0.501688 0.000074 0.751608 Mn\n0.500366 0.499519 0.251483 Mn\n0.501552 0.500723 0.750009 Mn\n0.251805 0.501287 0.498889 Mn\n0.748353 0.999842 0.001730 Mn\n0.748312 0.999650 0.501614 Mn\n0.748522 0.499313 0.000202 Mn\n0.750097 0.500546 0.501880 Mn\n0.251805 0.748713 0.498889 Mn\n0.748353 0.250158 0.001730 Mn\n0.748312 0.250350 0.501614 Mn\n0.748522 0.750687 0.000202 Mn\n0.750097 0.749454 0.501880 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O\n0.760137 0.874769 0.460649 O\n0.759538 0.875007 0.960123 O\n",
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"formula_full": "Ca32 Ti12 Mn20 O96",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1180.39777891,
"band_gap": 0.5830000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.999949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.608000Z",
"spacegroup": 6
},
{
"id": "mp-762595",
"created_at": "2022-09-04T14:46:29.702521Z",
"structure_string": "Li8 Fe12 Co4 O32\n1.0\n8.251316 0.004320 0.001276\n0.004331 8.346872 -0.000693\n0.001299 -0.000824 8.275530\nLi Fe Co O\n8 12 4 32\ndirect\n0.122141 0.877983 0.376774 Li\n0.250777 0.752149 0.748045 Li\n0.248966 0.248602 0.247120 Li\n0.377440 0.122276 0.878459 Li\n0.622913 0.622808 0.622700 Li\n0.752073 0.748877 0.252319 Li\n0.748564 0.251244 0.751338 Li\n0.877082 0.376639 0.122783 Li\n0.122306 0.622055 0.121886 Fe\n0.121534 0.378315 0.878666 Fe\n0.123968 0.120933 0.623931 Fe\n0.377275 0.877515 0.122624 Fe\n0.375922 0.624474 0.378612 Fe\n0.379224 0.376065 0.624704 Fe\n0.624048 0.877655 0.877319 Fe\n0.623539 0.122783 0.123560 Fe\n0.623540 0.375479 0.375459 Fe\n0.877105 0.623732 0.876656 Fe\n0.875910 0.877292 0.623326 Fe\n0.876291 0.122955 0.376689 Fe\n0.998500 0.499696 0.498439 Co\n0.500770 0.499208 0.000620 Co\n0.499869 0.999955 0.500724 Co\n0.000519 0.000260 0.001200 Co\n0.101753 0.126436 0.388268 O\n0.104900 0.891708 0.627595 O\n0.113944 0.610988 0.887327 O\n0.127136 0.395781 0.104964 O\n0.121299 0.147382 0.863776 O\n0.133960 0.364220 0.639707 O\n0.135617 0.622718 0.354210 O\n0.144401 0.858166 0.122146 O\n0.360392 0.139496 0.623928 O\n0.357231 0.377018 0.862687 O\n0.361432 0.638268 0.136493 O\n0.378922 0.860236 0.356875 O\n0.372008 0.611249 0.604417 O\n0.388653 0.382641 0.380972 O\n0.395147 0.102900 0.127538 O\n0.395628 0.873438 0.894931 O\n0.610309 0.373953 0.604502 O\n0.610896 0.600317 0.372415 O\n0.614301 0.889009 0.112353 O\n0.627956 0.103542 0.895443 O\n0.622200 0.354170 0.141064 O\n0.638308 0.138325 0.362723 O\n0.641345 0.877327 0.644346 O\n0.643805 0.642627 0.878760 O\n0.856726 0.358745 0.376164 O\n0.858753 0.123698 0.142879 O\n0.862963 0.860452 0.863258 O\n0.878089 0.645791 0.641956 O\n0.871710 0.895936 0.395798 O\n0.880163 0.111461 0.610457 O\n0.894012 0.397210 0.872822 O\n0.895768 0.625916 0.105350 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.292612393028304,
"density_atomic": 0.0982528979221214,
"volume": 569.957743581136,
"volume_molar": 6.129224569817121,
"formula_full": "Li8 Fe12 Co4 O32",
"formula_reduced": "Li2Fe3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -390.32342952,
"energy_per_atom": -6.970061241428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.71542952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9998211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.497000Z",
"spacegroup": 4
}
]
}