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{
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"results": [
{
"id": "mp-531901",
"created_at": "2022-09-04T14:47:29.695230Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n-5.595201 0.000000 0.000000\n-0.139999 -10.328109 0.000000\n1.627527 2.474276 11.329662\nTi Fe O\n11 13 36\ndirect\n0.827520 0.061232 0.237655 Ti\n0.670440 0.692695 0.764916 Ti\n0.670896 0.192297 0.764437 Ti\n0.994074 0.140668 0.572506 Ti\n0.343375 0.520313 0.093933 Ti\n0.661657 0.476468 0.900777 Ti\n0.009664 0.857153 0.436706 Ti\n0.326353 0.316071 0.239064 Ti\n0.333135 0.804967 0.230430 Ti\n0.985667 0.637311 0.568635 Ti\n0.652677 0.977537 0.902860 Ti\n0.337848 0.023634 0.097682 Fe\n0.015067 0.359428 0.431327 Fe\n0.498855 0.392607 0.568465 Fe\n0.505801 0.107415 0.428303 Fe\n0.163115 0.223668 0.904749 Fe\n0.158731 0.728351 0.905936 Fe\n0.172579 0.439764 0.760973 Fe\n0.835634 0.557202 0.238511 Fe\n0.834078 0.271200 0.094875 Fe\n0.840368 0.774878 0.097417 Fe\n0.492556 0.894118 0.572224 Fe\n0.503923 0.611011 0.428432 Fe\n0.169589 0.938131 0.764100 Fe\n0.862359 0.173267 0.388011 O\n0.074820 0.129401 0.171563 O\n0.234193 0.028617 0.507807 O\n0.352784 0.277556 0.390032 O\n0.527921 0.023302 0.738258 O\n0.529391 0.522147 0.739026 O\n0.659882 0.219596 0.609037 O\n0.761425 0.476988 0.497191 O\n0.898971 0.359310 0.840094 O\n0.015234 0.615778 0.725877 O\n0.015567 0.111190 0.723675 O\n0.199968 0.352680 0.072911 O\n0.185957 0.846022 0.073537 O\n0.140309 0.308977 0.593457 O\n0.318302 0.053754 0.938225 O\n0.318180 0.551587 0.940564 O\n0.434337 0.304509 0.825888 O\n0.433812 0.804705 0.828922 O\n0.561440 0.191626 0.176548 O\n0.577484 0.696691 0.173006 O\n0.676749 0.448989 0.056565 O\n0.687128 0.953615 0.061508 O\n0.857393 0.692544 0.402817 O\n0.805487 0.644729 0.927873 O\n0.803583 0.146716 0.930264 O\n0.991670 0.384888 0.266861 O\n0.980588 0.906274 0.277719 O\n0.115120 0.637787 0.163978 O\n0.228161 0.531794 0.504913 O\n0.339712 0.781247 0.387789 O\n0.478833 0.478282 0.262719 O\n0.489924 0.975125 0.259857 O\n0.648582 0.723340 0.610372 O\n0.769601 0.973158 0.494996 O\n0.890834 0.863126 0.839878 O\n0.130697 0.812564 0.593349 O\n",
"nsites": 60,
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"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.637572351669556,
"density_atomic": 0.09164268215447909,
"volume": 654.7167606777369,
"volume_molar": 6.571327484554274,
"formula_full": "Ti11 Fe13 O36",
"formula_reduced": "Ti11Fe13O36",
"formula_anonymous": "A11B13C36",
"energy": -532.53026239,
"energy_per_atom": -8.875504373166667,
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"band_gap": 1.7464,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.744000Z",
"spacegroup": 1
},
{
"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": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8039079340230963,
"density_atomic": 0.09848779112311952,
"volume": 568.5983954091776,
"volume_molar": 6.114606380471795,
"formula_full": "Li11 Mn13 O32",
"formula_reduced": "Li11Mn13O32",
"formula_anonymous": "A11B13C32",
"energy": -412.59899564,
"energy_per_atom": -7.367839207857143,
"energy_above_hull": null,
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"energy_uncorrected": -368.93099564,
"band_gap": 0.0,
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"is_theoretical": true,
"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,
"nelements": 3,
"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,
"energy_per_atom": -8.467912650357142,
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"band_gap": 0.2907000000000002,
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"updated_at": "2021-11-28T01:37:45.217000Z",
"spacegroup": 2
},
{
"id": "mp-1333722",
"created_at": "2022-09-04T14:42:49.209843Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n-6.068018 0.000000 0.000000\n3.017417 5.376384 0.000000\n-0.087643 -2.823320 -20.158097\nMn Fe O\n13 11 32\ndirect\n0.094470 0.906637 0.281288 Mn\n0.746005 0.243620 0.249846 Mn\n0.125499 0.380040 0.375225 Mn\n0.155468 0.848626 0.469716 Mn\n0.404229 0.590137 0.219261 Mn\n0.844532 0.151374 0.530284 Mn\n0.253995 0.756380 0.750154 Mn\n0.874501 0.619960 0.624775 Mn\n0.905530 0.093363 0.718712 Mn\n0.348614 0.663174 0.031011 Mn\n0.595771 0.409863 0.780739 Mn\n0.000000 0.000000 0.000000 Mn\n0.651386 0.336826 0.968989 Mn\n0.624044 0.875524 0.375558 Fe\n0.627312 0.378598 0.374984 Fe\n0.375956 0.124476 0.624442 Fe\n0.372688 0.621402 0.625016 Fe\n0.500000 0.500000 0.500000 Fe\n0.122622 0.872796 0.874587 Fe\n0.121870 0.372985 0.874847 Fe\n0.624557 0.873372 0.874945 Fe\n0.375443 0.126628 0.125055 Fe\n0.878130 0.627015 0.125153 Fe\n0.877378 0.127204 0.125413 Fe\n0.322886 0.229241 0.433822 O\n0.346915 0.692046 0.438372 O\n0.902387 0.066283 0.310872 O\n0.931779 0.534460 0.319575 O\n0.473650 0.089424 0.316423 O\n0.221293 0.332899 0.566694 O\n0.816826 0.188455 0.426894 O\n0.778707 0.667101 0.433306 O\n0.183174 0.811545 0.573106 O\n0.434172 0.564008 0.323114 O\n0.068221 0.465540 0.680425 O\n0.097613 0.933717 0.689128 O\n0.653085 0.307954 0.561628 O\n0.677114 0.770759 0.566178 O\n0.304029 0.677764 0.927716 O\n0.565828 0.435992 0.676886 O\n0.976980 0.586888 0.814915 O\n0.944512 0.070153 0.821962 O\n0.526350 0.910576 0.683577 O\n0.268822 0.160620 0.935308 O\n0.818171 0.707722 0.929394 O\n0.825603 0.161013 0.935470 O\n0.420115 0.585554 0.813426 O\n0.429358 0.038796 0.820215 O\n0.181829 0.292278 0.070606 O\n0.174397 0.838987 0.064530 O\n0.731178 0.839380 0.064692 O\n0.055488 0.929847 0.178038 O\n0.023020 0.413112 0.185085 O\n0.695971 0.322236 0.072284 O\n0.570642 0.961204 0.179785 O\n0.579885 0.414446 0.186574 O\n",
"nsites": 56,
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"elements": [
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"chemical_system": "Fe-Mn-O",
"density": 4.6471988931038295,
"density_atomic": 0.08515327506804167,
"volume": 657.6376534578762,
"volume_molar": 7.072118782498984,
"formula_full": "Mn13 Fe11 O32",
"formula_reduced": "Mn13Fe11O32",
"formula_anonymous": "A11B13C32",
"energy": -462.97383782,
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"updated_at": "2021-11-28T01:35:48.501000Z",
"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",
"nsites": 56,
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"elements": [
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"Mn",
"O"
],
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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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"structure_string": "Na13 Ni11 O24\n1.0\n8.129686 0.000000 0.000000\n-3.024079 7.641076 0.000000\n-1.952599 -3.650367 8.046941\nNa Ni O\n13 11 24\ndirect\n0.253545 0.616756 0.870687 Na\n0.081351 0.710427 0.122590 Na\n0.915660 0.790227 0.383006 Na\n0.000000 0.000000 0.000000 Na\n0.755374 0.879127 0.630224 Na\n0.412889 0.039772 0.121081 Na\n0.587111 0.960228 0.878919 Na\n0.084340 0.209773 0.616994 Na\n0.244626 0.120873 0.369776 Na\n0.918649 0.289573 0.877410 Na\n0.585075 0.460653 0.378857 Na\n0.414925 0.539347 0.621143 Na\n0.746455 0.383244 0.129313 Na\n0.668130 0.668360 0.002014 Ni\n0.334032 0.833364 0.498784 Ni\n0.497304 0.749292 0.249135 Ni\n0.171223 0.916480 0.746451 Ni\n0.665968 0.166636 0.501216 Ni\n0.828777 0.083520 0.253549 Ni\n0.331870 0.331640 0.997986 Ni\n0.000000 0.500000 0.500000 Ni\n0.162233 0.414388 0.248600 Ni\n0.502696 0.250708 0.750865 Ni\n0.837767 0.585612 0.751400 Ni\n0.061971 0.587143 0.333580 O\n0.892183 0.668205 0.580028 O\n0.436664 0.663002 0.415697 O\n0.275384 0.747253 0.665491 O\n0.915168 0.895212 0.183170 O\n0.111485 0.804330 0.897961 O\n0.712694 0.736288 0.821755 O\n0.232872 0.004112 0.580088 O\n0.392142 0.919259 0.329878 O\n0.556749 0.832730 0.079708 O\n0.888515 0.195670 0.102039 O\n0.084832 0.104788 0.816830 O\n0.767128 0.995888 0.419912 O\n0.607858 0.080741 0.670122 O\n0.107817 0.331795 0.419972 O\n0.287306 0.263712 0.178245 O\n0.443251 0.167270 0.920292 O\n0.938029 0.412857 0.666420 O\n0.724616 0.252747 0.334509 O\n0.563336 0.336998 0.584303 O\n0.404246 0.424727 0.835774 O\n0.224041 0.498449 0.079440 O\n0.595754 0.575273 0.164226 O\n0.775959 0.501551 0.920560 O\n",
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"elements": [
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],
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"formula_full": "Na13 Ni11 O24",
"formula_reduced": "Na13Ni11O24",
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"updated_at": "2021-11-28T01:34:38.858000Z",
"spacegroup": 2
},
{
"id": "mp-758517",
"created_at": "2022-09-04T14:43:16.641034Z",
"structure_string": "Li11 Ni13 O24\n1.0\n4.345477 6.264283 0.000000\n-4.345477 6.264283 0.000000\n0.000000 6.096831 7.561228\nLi Ni O\n11 13 24\ndirect\n0.166852 0.833148 0.500000 Li\n0.749914 0.749914 0.752631 Li\n0.416418 0.087350 0.747990 Li\n0.664693 0.335307 0.000000 Li\n0.335307 0.664693 0.000000 Li\n0.912650 0.583582 0.252010 Li\n0.583582 0.912650 0.252010 Li\n0.250086 0.250086 0.247369 Li\n0.833148 0.166852 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.087350 0.416418 0.747990 Li\n0.709308 0.041110 0.875897 Ni\n0.290692 0.958890 0.124103 Ni\n0.207228 0.537694 0.376645 Ni\n0.876256 0.876256 0.372893 Ni\n0.462306 0.792772 0.623355 Ni\n0.792772 0.462306 0.623355 Ni\n0.000000 0.000000 0.000000 Ni\n0.041110 0.709308 0.875897 Ni\n0.376263 0.376263 0.872672 Ni\n0.623737 0.623737 0.127328 Ni\n0.958890 0.290692 0.124103 Ni\n0.537694 0.207228 0.376645 Ni\n0.123744 0.123744 0.627107 Ni\n0.397367 0.717413 0.302671 O\n0.052717 0.052717 0.309891 O\n0.947283 0.947283 0.690109 O\n0.641320 0.984542 0.547712 O\n0.984542 0.641320 0.547712 O\n0.531782 0.848828 0.949635 O\n0.779141 0.108235 0.188876 O\n0.108235 0.779141 0.188876 O\n0.426304 0.426304 0.210462 O\n0.015458 0.358680 0.452288 O\n0.358680 0.015458 0.452288 O\n0.702533 0.702533 0.432598 O\n0.891765 0.220859 0.811124 O\n0.220859 0.891765 0.811124 O\n0.573696 0.573696 0.789538 O\n0.151172 0.468218 0.050365 O\n0.468218 0.151172 0.050365 O\n0.815407 0.815407 0.054579 O\n0.717413 0.397367 0.302671 O\n0.602633 0.282587 0.697329 O\n0.282587 0.602633 0.697329 O\n0.297467 0.297467 0.567402 O\n0.184593 0.184593 0.945421 O\n0.848828 0.531782 0.949635 O\n",
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],
"chemical_system": "Li-Ni-O",
"density": 4.934793148628962,
"density_atomic": 0.11660309624142655,
"volume": 411.65287670077015,
"volume_molar": 5.164649099481171,
"formula_full": "Li11 Ni13 O24",
"formula_reduced": "Li11Ni13O24",
"formula_anonymous": "A11B13C24",
"energy": -285.17806481,
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"updated_at": "2021-11-28T01:36:14.675000Z",
"spacegroup": 12
}
]
}