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{
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{
"id": "mp-530780",
"created_at": "2022-09-04T14:39:37.984981Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n5.179297 0.000000 0.000000\n-2.584922 4.913393 0.000000\n-0.035452 -1.702945 25.704336\nTi Fe O\n11 13 36\ndirect\n0.193080 0.390839 0.976758 Ti\n0.471225 0.935026 0.940399 Ti\n0.533043 0.079317 0.808547 Ti\n0.801039 0.616055 0.773063 Ti\n0.872744 0.736396 0.639664 Ti\n0.192839 0.387651 0.475592 Ti\n0.527625 0.054547 0.309087 Ti\n0.800971 0.606065 0.523614 Ti\n0.864063 0.723612 0.141909 Ti\n0.139874 0.278817 0.357462 Ti\n0.475502 0.944626 0.191138 Ti\n0.856191 0.712581 0.892595 Fe\n0.139613 0.273417 0.857714 Fe\n0.143354 0.286012 0.607187 Fe\n0.186186 0.379697 0.725040 Fe\n0.463976 0.938924 0.690502 Fe\n0.472796 0.947686 0.440443 Fe\n0.530317 0.051285 0.560773 Fe\n0.806592 0.614547 0.273480 Fe\n0.858253 0.717879 0.392232 Fe\n0.142050 0.282818 0.108782 Fe\n0.194113 0.385371 0.226066 Fe\n0.522120 0.048284 0.059417 Fe\n0.810139 0.613189 0.025609 Fe\n0.883198 0.111365 0.930362 O\n0.332367 0.995749 0.876054 O\n0.444669 0.225465 0.985235 O\n0.850652 0.421194 0.838102 O\n0.048360 0.674815 0.961146 O\n0.218731 0.778563 0.764781 O\n0.421526 0.576836 0.909616 O\n0.665948 0.676728 0.709503 O\n0.781005 0.890414 0.819058 O\n0.210100 0.093414 0.672976 O\n0.382821 0.338311 0.791335 O\n0.597716 0.451740 0.594635 O\n0.742977 0.223795 0.742715 O\n0.977856 0.332903 0.536456 O\n0.117266 0.580158 0.659840 O\n0.551361 0.754761 0.507714 O\n0.695395 0.986817 0.629181 O\n0.925620 0.117234 0.427635 O\n0.076394 0.874430 0.572370 O\n0.307858 0.001549 0.370023 O\n0.451263 0.247346 0.492405 O\n0.884429 0.421705 0.341256 O\n0.024183 0.662489 0.463730 O\n0.259343 0.782705 0.261281 O\n0.408246 0.548681 0.405670 O\n0.642680 0.668773 0.202909 O\n0.783631 0.914353 0.325345 O\n0.218438 0.086709 0.175935 O\n0.358908 0.330948 0.297216 O\n0.592323 0.455068 0.093293 O\n0.741054 0.214378 0.239377 O\n0.973367 0.332172 0.035701 O\n0.115809 0.578927 0.158827 O\n0.532905 0.749709 0.005996 O\n0.695499 0.000070 0.130651 O\n0.088395 0.895083 0.074599 O\n",
"nsites": 60,
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"Fe",
"O"
],
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"density": 4.641789577425712,
"density_atomic": 0.09172601840246367,
"volume": 654.1219279434946,
"volume_molar": 6.5653572071305035,
"formula_full": "Ti11 Fe13 O36",
"formula_reduced": "Ti11Fe13O36",
"formula_anonymous": "A11B13C36",
"energy": -515.7849242899999,
"energy_per_atom": -8.596415404833332,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.648000Z",
"spacegroup": 1
},
{
"id": "mp-760843",
"created_at": "2022-09-04T14:47:25.071774Z",
"structure_string": "Na11 Mn13 O32\n1.0\n2.997257 5.272324 0.000000\n-2.997257 5.272324 0.000000\n0.000000 4.213331 20.853542\nNa Mn O\n11 13 32\ndirect\n0.500000 0.500000 0.500000 Na\n0.291027 0.291027 0.647759 Na\n0.976290 0.976290 0.590042 Na\n0.708973 0.708973 0.352241 Na\n0.023710 0.023710 0.409958 Na\n0.463115 0.463115 0.095947 Na\n0.123094 0.123094 0.129910 Na\n0.785160 0.785160 0.159093 Na\n0.536885 0.536885 0.904053 Na\n0.214840 0.214840 0.840907 Na\n0.876906 0.876906 0.870090 Na\n0.637924 0.637924 0.620314 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.362076 0.362076 0.379686 Mn\n0.242853 0.747879 0.259582 Mn\n0.000000 0.500000 0.000000 Mn\n0.747879 0.242853 0.259582 Mn\n0.243347 0.243347 0.258760 Mn\n0.000000 0.000000 0.000000 Mn\n0.252121 0.757147 0.740418 Mn\n0.500000 0.000000 0.000000 Mn\n0.756653 0.756653 0.741240 Mn\n0.757147 0.252121 0.740418 Mn\n0.816906 0.377198 0.566137 O\n0.701482 0.701482 0.454844 O\n0.801597 0.801597 0.552526 O\n0.298518 0.298518 0.545156 O\n0.622802 0.183094 0.433863 O\n0.183094 0.622802 0.433863 O\n0.941707 0.398548 0.213761 O\n0.108875 0.528247 0.312925 O\n0.377198 0.816906 0.566137 O\n0.526922 0.526922 0.315924 O\n0.431276 0.431276 0.210985 O\n0.296901 0.296901 0.046935 O\n0.945095 0.945095 0.214035 O\n0.198403 0.198403 0.447474 O\n0.060563 0.060563 0.306264 O\n0.398548 0.941707 0.213761 O\n0.145319 0.704607 0.952672 O\n0.528247 0.108875 0.312925 O\n0.854681 0.295393 0.047328 O\n0.295393 0.854681 0.047328 O\n0.186277 0.186277 0.950065 O\n0.703099 0.703099 0.953065 O\n0.568724 0.568724 0.789015 O\n0.473078 0.473078 0.684076 O\n0.813723 0.813723 0.049935 O\n0.891125 0.471753 0.687075 O\n0.471753 0.891125 0.687075 O\n0.704607 0.145319 0.952672 O\n0.058293 0.601452 0.786239 O\n0.601452 0.058293 0.786239 O\n0.054905 0.054905 0.785965 O\n0.939437 0.939437 0.693736 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.7264888368264435,
"density_atomic": 0.08496736028545666,
"volume": 659.0766126176238,
"volume_molar": 7.087593094298792,
"formula_full": "Na11 Mn13 O32",
"formula_reduced": "Na11Mn13O32",
"formula_anonymous": "A11B13C32",
"energy": -396.46848844,
"energy_per_atom": -7.079794436428571,
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"updated_at": "2021-11-28T01:38:09.521000Z",
"spacegroup": 12
},
{
"id": "mp-531021",
"created_at": "2022-09-04T14:48:27.511292Z",
"structure_string": "Li11 Mn13 O32\n1.0\n5.833048 5.881996 0.000000\n-5.833048 5.881996 0.000000\n0.000000 5.784373 8.286199\nLi Mn O\n11 13 32\ndirect\n0.428471 0.428471 0.885041 Li\n0.929090 0.929090 0.880089 Li\n0.176650 0.681833 0.378673 Li\n0.752189 0.247811 0.000000 Li\n0.823350 0.318167 0.621327 Li\n0.000000 0.000000 0.500000 Li\n0.681833 0.176650 0.378673 Li\n0.070910 0.070910 0.119911 Li\n0.247811 0.752189 0.000000 Li\n0.318167 0.823350 0.621327 Li\n0.571529 0.571529 0.114959 Li\n0.751053 0.751053 0.502929 Mn\n0.623368 0.878208 0.247835 Mn\n0.500000 0.500000 0.500000 Mn\n0.121792 0.376632 0.752165 Mn\n0.248947 0.248947 0.497071 Mn\n0.125509 0.375167 0.249196 Mn\n0.500000 0.000000 0.000000 Mn\n0.624833 0.874491 0.750804 Mn\n0.376632 0.121792 0.752165 Mn\n0.878208 0.623368 0.247835 Mn\n0.000000 0.500000 0.000000 Mn\n0.874491 0.624833 0.750804 Mn\n0.375167 0.125509 0.249196 Mn\n0.852691 0.852691 0.264887 O\n0.517717 0.739098 0.488158 O\n0.628289 0.628289 0.267034 O\n0.371711 0.371711 0.732966 O\n0.013306 0.279928 0.977049 O\n0.260902 0.482283 0.511842 O\n0.147309 0.147309 0.735113 O\n0.898618 0.393419 0.749135 O\n0.357711 0.357711 0.260840 O\n0.032146 0.260366 0.481514 O\n0.720072 0.986694 0.022951 O\n0.493260 0.220092 0.019962 O\n0.143755 0.143755 0.252540 O\n0.391610 0.893163 0.238006 O\n0.608390 0.106837 0.761994 O\n0.856245 0.856245 0.747460 O\n0.967854 0.739634 0.518486 O\n0.739634 0.967854 0.518486 O\n0.506740 0.779908 0.980038 O\n0.279928 0.013306 0.977049 O\n0.642289 0.642289 0.739160 O\n0.393419 0.898618 0.749135 O\n0.101382 0.606581 0.250865 O\n0.220092 0.493260 0.019962 O\n0.739098 0.517717 0.488158 O\n0.986694 0.720072 0.022951 O\n0.893163 0.391610 0.238006 O\n0.106837 0.608390 0.761994 O\n0.779908 0.506740 0.980038 O\n0.482283 0.260902 0.511842 O\n0.606581 0.101382 0.250865 O\n0.260366 0.032146 0.481514 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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],
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"density": 3.8039079340230963,
"density_atomic": 0.09848779112311952,
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"formula_full": "Li11 Mn13 O32",
"formula_reduced": "Li11Mn13O32",
"formula_anonymous": "A11B13C32",
"energy": -412.59899564,
"energy_per_atom": -7.367839207857143,
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"updated_at": "2021-11-28T01:39:18.255000Z",
"spacegroup": 12
},
{
"id": "mp-762538",
"created_at": "2022-09-04T14:46:39.781522Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n-6.128377 0.000000 0.000000\n3.055062 5.334437 0.000000\n2.964101 -1.681128 -20.071671\nMn Fe O\n13 11 32\ndirect\n0.189209 0.597249 0.282264 Mn\n0.499545 0.247855 0.249626 Mn\n0.750863 0.629112 0.375389 Mn\n0.312628 0.660101 0.468245 Mn\n0.810816 0.898052 0.217987 Mn\n0.687372 0.339899 0.531755 Mn\n0.500455 0.752145 0.750374 Mn\n0.249137 0.370888 0.624611 Mn\n0.810791 0.402751 0.717736 Mn\n0.694927 0.844355 0.031609 Mn\n0.189184 0.101948 0.782013 Mn\n0.000000 0.500000 0.000000 Mn\n0.305073 0.155645 0.968391 Mn\n0.753933 0.130230 0.375229 Fe\n0.250102 0.131408 0.374996 Fe\n0.246067 0.869770 0.624771 Fe\n0.749898 0.868592 0.625004 Fe\n0.000000 0.000000 0.500000 Fe\n0.248409 0.632196 0.875054 Fe\n0.748446 0.627526 0.875114 Fe\n0.743360 0.127778 0.874902 Fe\n0.256640 0.872222 0.125098 Fe\n0.251554 0.372474 0.124886 Fe\n0.751591 0.367804 0.124946 Fe\n0.095455 0.824110 0.432128 O\n0.660225 0.827299 0.433024 O\n0.846831 0.434888 0.318803 O\n0.406571 0.439300 0.319951 O\n0.396519 0.983665 0.311809 O\n0.893805 0.722507 0.563584 O\n0.602746 0.278853 0.429136 O\n0.106195 0.277493 0.436416 O\n0.397254 0.721147 0.570864 O\n0.897510 0.975360 0.320362 O\n0.593429 0.560700 0.680049 O\n0.153169 0.565112 0.681197 O\n0.339775 0.172701 0.566976 O\n0.904545 0.175890 0.567872 O\n0.613153 0.808322 0.927758 O\n0.102490 0.024640 0.679638 O\n0.395940 0.487041 0.813177 O\n0.884168 0.447691 0.821969 O\n0.603481 0.016335 0.688191 O\n0.098738 0.772386 0.936039 O\n0.098516 0.334261 0.935493 O\n0.636616 0.324677 0.928637 O\n0.847295 0.929320 0.818751 O\n0.391207 0.927380 0.818450 O\n0.901484 0.665739 0.064507 O\n0.363384 0.675323 0.071363 O\n0.901262 0.227614 0.063961 O\n0.115832 0.552309 0.178031 O\n0.604060 0.512959 0.186823 O\n0.386847 0.191678 0.072242 O\n0.608793 0.072620 0.181550 O\n0.152705 0.070680 0.181249 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Fe-Mn-O",
"density": 4.657580146919481,
"density_atomic": 0.08534349670091113,
"volume": 656.1718486442347,
"volume_molar": 7.0563557772946375,
"formula_full": "Mn13 Fe11 O32",
"formula_reduced": "Mn13Fe11O32",
"formula_anonymous": "A11B13C32",
"energy": -474.20310842,
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"updated_at": "2021-11-28T01:37:45.217000Z",
"spacegroup": 2
},
{
"id": "mp-760838",
"created_at": "2022-09-04T14:42:27.440412Z",
"structure_string": "Na11 Mn13 O32\n1.0\n4.348636 -4.418092 0.185553\n-4.349860 0.184269 -4.422398\n12.725160 13.297391 -9.065997\nNa Mn O\n11 13 32\ndirect\n0.343088 0.686546 0.031256 Na\n0.008681 0.991556 0.999451 Na\n0.443319 0.875868 0.320990 Na\n0.679139 0.384742 0.063533 Na\n0.763253 0.491834 0.254105 Na\n0.185411 0.373874 0.557902 Na\n0.717496 0.939663 0.657516 Na\n0.969328 0.432178 0.405233 Na\n0.244665 0.498460 0.742042 Na\n0.504973 0.000127 0.504837 Na\n0.925309 0.884958 0.808388 Na\n0.225042 0.939930 0.163845 Mn\n0.224792 0.445568 0.164151 Mn\n0.719395 0.940046 0.164086 Mn\n0.107428 0.178309 0.285769 Mn\n0.214253 0.939090 0.654746 Mn\n0.972466 0.933420 0.407857 Mn\n0.473428 0.434687 0.408024 Mn\n0.844464 0.686623 0.531210 Mn\n0.463973 0.931942 0.898904 Mn\n0.716420 0.440458 0.654795 Mn\n0.581371 0.197184 0.776905 Mn\n0.463333 0.437112 0.899013 Mn\n0.969273 0.437423 0.898798 Mn\n0.068712 0.593041 0.118475 O\n0.518894 0.599189 0.117291 O\n0.409698 0.805198 0.212696 O\n0.034101 0.080856 0.114030 O\n0.099882 0.813451 0.471030 O\n0.938805 0.859690 0.217582 O\n0.358406 0.279268 0.217487 O\n0.288507 0.491879 0.340218 O\n0.525590 0.050103 0.118208 O\n0.012141 0.589466 0.599838 O\n0.173675 0.277250 0.452866 O\n0.269882 0.085316 0.353381 O\n0.764786 0.593756 0.360355 O\n0.943877 0.277286 0.220793 O\n0.677785 0.784671 0.463234 O\n0.398343 0.882586 0.722810 O\n0.656703 0.370772 0.471425 O\n0.031554 0.002133 0.590939 O\n0.589433 0.560152 0.591258 O\n0.846851 0.048505 0.339880 O\n0.922999 0.780115 0.702426 O\n0.420521 0.291415 0.709308 O\n0.513781 0.096152 0.609899 O\n0.279367 0.573120 0.850345 O\n0.169431 0.778237 0.945796 O\n0.841185 0.323862 0.722371 O\n0.163351 0.327141 0.944769 O\n0.618882 0.782280 0.944817 O\n0.750672 0.517073 0.845259 O\n0.330464 0.096937 0.845118 O\n0.745076 0.099175 0.842219 O\n0.653813 0.295086 0.948730 O\n",
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"elements": [
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"Mn",
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],
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"density": 3.7203887632714627,
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"volume": 660.1572566231712,
"volume_molar": 7.099214148428892,
"formula_full": "Na11 Mn13 O32",
"formula_reduced": "Na11Mn13O32",
"formula_anonymous": "A11B13C32",
"energy": -396.28152553,
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"updated_at": "2021-11-28T01:35:45.775000Z",
"spacegroup": 12
},
{
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"updated_at": "2021-11-28T01:34:38.858000Z",
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},
{
"id": "mp-531078",
"created_at": "2022-09-04T14:47:07.419464Z",
"structure_string": "Li26 Co22 O48\n1.0\n9.412502 -0.001010 6.483135\n3.969326 5.557455 19.439569\n0.005110 -0.004405 15.119887\nLi Co O\n26 22 48\ndirect\n0.999311 0.000526 0.000195 Li\n0.253134 0.993633 0.009699 Li\n0.499070 0.993891 0.009395 Li\n0.085236 0.332835 0.999671 Li\n0.416788 0.166550 0.000131 Li\n0.334375 0.339294 0.990744 Li\n0.747999 0.000689 0.000183 Li\n0.248009 0.501597 0.999375 Li\n0.499417 0.999150 0.501504 Li\n0.162154 0.676155 0.990234 Li\n0.580325 0.339471 0.990538 Li\n0.916676 0.166575 0.000104 Li\n0.080217 0.840089 0.989759 Li\n0.334070 0.334089 0.498508 Li\n0.833890 0.332865 0.999831 Li\n0.416692 0.666623 0.000024 Li\n0.171092 0.666262 0.500680 Li\n0.998907 0.001706 0.501798 Li\n0.753076 0.493319 0.010149 Li\n0.916623 0.166753 0.499881 Li\n0.671208 0.657244 0.009656 Li\n0.416742 0.666538 0.500118 Li\n0.585317 0.831720 0.000629 Li\n0.834250 0.331758 0.498132 Li\n0.916557 0.666819 0.999802 Li\n0.662301 0.667031 0.499387 Li\n0.169689 0.161179 0.005048 Co\n0.246604 0.000796 0.500915 Co\n0.998980 0.496833 0.004704 Co\n0.163773 0.166376 0.500712 Co\n0.663639 0.172159 0.994976 Co\n0.082869 0.334218 0.498947 Co\n0.416641 0.166697 0.499958 Co\n0.000086 0.500013 0.499976 Co\n0.500111 0.499815 0.000147 Co\n0.750431 0.999172 0.500987 Co\n0.669534 0.167005 0.499215 Co\n0.250417 0.499639 0.500539 Co\n0.333194 0.833532 0.999827 Co\n0.586696 0.332625 0.499003 Co\n0.086912 0.830637 0.500890 Co\n0.498854 0.502268 0.499376 Co\n0.334457 0.831082 0.500608 Co\n0.746435 0.502716 0.499105 Co\n0.834394 0.836506 0.995283 Co\n0.582923 0.833648 0.499527 Co\n0.916663 0.666650 0.500035 Co\n0.833264 0.833297 0.500060 Co\n0.098589 0.063854 0.261653 O\n0.015290 0.251139 0.245880 O\n0.340910 0.055981 0.285499 O\n0.234805 0.245377 0.262415 O\n0.097180 0.087456 0.738947 O\n0.597145 0.065431 0.261029 O\n0.174968 0.390080 0.283835 O\n0.325316 0.087970 0.737855 O\n0.068664 0.580496 0.259909 O\n0.508001 0.245400 0.262087 O\n0.840230 0.056715 0.284924 O\n0.236207 0.267777 0.739164 O\n0.431434 0.397563 0.261487 O\n0.007981 0.723513 0.284056 O\n0.158299 0.421062 0.738411 O\n0.736127 0.245931 0.260980 O\n0.598533 0.088001 0.737514 O\n0.340042 0.579750 0.261940 O\n0.069160 0.602103 0.737835 O\n0.264554 0.732055 0.260962 O\n0.492415 0.277280 0.714601 O\n0.658198 0.402659 0.272900 O\n0.817987 0.082260 0.754054 O\n0.568972 0.579735 0.260374 O\n0.435066 0.403677 0.753630 O\n0.158187 0.929857 0.245709 O\n0.318025 0.609096 0.727214 O\n0.734741 0.269475 0.738386 O\n0.935010 0.411649 0.245630 O\n0.515380 0.724147 0.272856 O\n0.675200 0.403423 0.754343 O\n0.398295 0.929612 0.246413 O\n0.264350 0.753665 0.739524 O\n0.840856 0.579038 0.262541 O\n0.568725 0.601292 0.739008 O\n0.764209 0.731266 0.262109 O\n0.175131 0.930715 0.727044 O\n0.993178 0.276579 0.715107 O\n0.493264 0.753575 0.738089 O\n0.931549 0.421260 0.737877 O\n0.675022 0.912203 0.261695 O\n0.401878 0.935828 0.738424 O\n0.825339 0.609790 0.716029 O\n0.901826 0.911996 0.262237 O\n0.764692 0.752825 0.740103 O\n0.658303 0.943316 0.716074 O\n0.992468 0.754352 0.737376 O\n0.898300 0.921730 0.754306 O\n",
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"formula_full": "Li26 Co22 O48",
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"updated_at": "2021-11-28T01:37:56.811000Z",
"spacegroup": 14
}
]
}