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{
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{
"id": "mp-531655",
"created_at": "2022-09-04T14:47:16.652460Z",
"structure_string": "Ti8 Fe16 O32\n1.0\n3.015666 5.396759 0.000000\n-3.015666 5.396759 0.000000\n0.000000 2.880359 19.948599\nTi Fe O\n8 16 32\ndirect\n0.835611 0.835611 0.969044 Ti\n0.369713 0.369713 0.871681 Ti\n0.121134 0.121134 0.620631 Ti\n0.244030 0.244030 0.746692 Ti\n0.874291 0.874291 0.369480 Ti\n0.994135 0.994135 0.496117 Ti\n0.606680 0.606680 0.125040 Ti\n0.747800 0.747800 0.244614 Ti\n0.496650 0.496650 0.001341 Fe\n0.584529 0.584529 0.722614 Fe\n0.368235 0.877759 0.877074 Fe\n0.877759 0.368235 0.877074 Fe\n0.336048 0.336048 0.471177 Fe\n0.125115 0.625575 0.625648 Fe\n0.912201 0.912201 0.779582 Fe\n0.088139 0.088139 0.218619 Fe\n0.625575 0.125115 0.625648 Fe\n0.878387 0.377601 0.374583 Fe\n0.663235 0.663235 0.527404 Fe\n0.377601 0.878387 0.374583 Fe\n0.626300 0.126028 0.123295 Fe\n0.415713 0.415713 0.283319 Fe\n0.126028 0.626300 0.123295 Fe\n0.164962 0.164962 0.032295 Fe\n0.678739 0.177138 0.935003 O\n0.540219 0.540219 0.825739 O\n0.177138 0.678739 0.935003 O\n0.679652 0.679652 0.939995 O\n0.412263 0.963815 0.688674 O\n0.086470 0.086470 0.808610 O\n0.208842 0.208842 0.930253 O\n0.963815 0.412263 0.688674 O\n0.532180 0.089002 0.813028 O\n0.290980 0.290980 0.572661 O\n0.412994 0.412994 0.693414 O\n0.089002 0.532180 0.813028 O\n0.165112 0.716352 0.437710 O\n0.838364 0.838364 0.557690 O\n0.959876 0.959876 0.679151 O\n0.286521 0.839620 0.563029 O\n0.042307 0.042307 0.320393 O\n0.716352 0.165112 0.437710 O\n0.163921 0.163921 0.441557 O\n0.839620 0.286521 0.563029 O\n0.912145 0.470011 0.187687 O\n0.591398 0.591398 0.308535 O\n0.713446 0.713446 0.428326 O\n0.470011 0.912145 0.187687 O\n0.037515 0.591444 0.312581 O\n0.803494 0.803494 0.060575 O\n0.913953 0.913953 0.189759 O\n0.591444 0.037515 0.312581 O\n0.332040 0.332040 0.064365 O\n0.800777 0.332939 0.069957 O\n0.456599 0.456599 0.182786 O\n0.332939 0.800777 0.069957 O\n",
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"formula_full": "Ti8 Fe16 O32",
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"formula_anonymous": "AB2C4",
"energy": -488.66439723,
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"updated_at": "2021-11-28T01:38:02.611000Z",
"spacegroup": 8
},
{
"id": "mp-651075",
"created_at": "2022-09-04T14:41:48.991960Z",
"structure_string": "Nb16 Ni32 O72\n1.0\n0.000000 8.872379 14.487275\n5.106202 0.000000 14.487275\n5.106202 8.872379 0.000000\nNb Ni O\n16 32 72\ndirect\n0.934651 0.710112 0.340058 Nb\n0.495916 0.149670 0.809239 Nb\n0.840133 0.515010 0.935722 Nb\n0.101458 0.752762 0.202528 Nb\n0.734990 0.409867 0.540865 Nb\n0.340058 0.015179 0.934651 Nb\n0.234821 0.909942 0.539888 Nb\n0.100330 0.754084 0.704825 Nb\n0.935722 0.709135 0.840133 Nb\n0.202528 0.943252 0.101458 Nb\n0.809239 0.545175 0.495916 Nb\n0.306748 0.047472 0.497238 Nb\n0.539888 0.315349 0.234821 Nb\n0.540865 0.314278 0.734990 Nb\n0.704825 0.440761 0.100330 Nb\n0.497238 0.148542 0.306748 Nb\n0.303230 0.699026 0.816047 Ni\n0.407048 0.779192 0.714126 Ni\n0.816047 0.181697 0.303230 Ni\n0.322986 0.364591 0.634589 Ni\n0.068303 0.433953 0.550974 Ni\n0.973930 0.026070 0.973930 Ni\n0.223930 0.276070 0.223930 Ni\n0.470808 0.842952 0.150366 Ni\n0.478565 0.521435 0.478565 Ni\n0.220422 0.282917 0.734243 Ni\n0.634589 0.677834 0.322986 Ni\n0.971402 0.343053 0.150599 Ni\n0.306473 0.693527 0.306473 Ni\n0.715054 0.099401 0.906947 Ni\n0.728565 0.771435 0.728565 Ni\n0.714126 0.099634 0.407048 Ni\n0.150599 0.534946 0.971402 Ni\n0.886699 0.927493 0.070488 Ni\n0.322507 0.363301 0.134680 Ni\n0.572166 0.615411 0.885409 Ni\n0.813526 0.186474 0.813526 Ni\n0.734243 0.762417 0.220422 Ni\n0.063526 0.436474 0.063526 Ni\n0.487583 0.515757 0.967083 Ni\n0.550974 0.946770 0.068303 Ni\n0.906947 0.278598 0.715054 Ni\n0.885409 0.927014 0.572166 Ni\n0.070488 0.115320 0.886699 Ni\n0.967083 0.029578 0.487583 Ni\n0.150366 0.535874 0.470808 Ni\n0.556473 0.943527 0.556473 Ni\n0.134680 0.179512 0.322507 Ni\n0.680268 0.722682 0.108281 O\n0.176247 0.896584 0.439228 O\n0.855997 0.226205 0.094069 O\n0.168370 0.583472 0.770930 O\n0.094069 0.823729 0.855997 O\n0.189993 0.238449 0.600284 O\n0.124994 0.125443 0.018038 O\n0.418586 0.829569 0.368678 O\n0.011551 0.060007 0.278726 O\n0.520681 0.890745 0.430932 O\n0.920716 0.330170 0.868592 O\n0.666528 0.081630 0.772773 O\n0.600284 0.971274 0.189993 O\n0.761230 0.141719 0.527318 O\n0.276898 0.646295 0.510804 O\n0.180021 0.226300 0.105821 O\n0.757059 0.816372 0.864060 O\n0.426271 0.155931 0.023795 O\n0.188286 0.907461 0.931644 O\n0.943883 0.639871 0.016122 O\n0.342539 0.061714 0.277391 O\n0.518266 0.232684 0.625558 O\n0.693682 0.402098 0.928228 O\n0.023795 0.394003 0.426271 O\n0.610129 0.306117 0.849875 O\n0.919830 0.329284 0.369478 O\n0.772773 0.479070 0.666528 O\n0.108281 0.488770 0.680268 O\n0.268513 0.980722 0.667464 O\n0.683998 0.739196 0.603705 O\n0.864060 0.562509 0.757059 O\n0.868592 0.880522 0.920716 O\n0.023700 0.069979 0.762142 O\n0.762060 0.810772 0.353416 O\n0.608433 0.306410 0.350595 O\n0.369478 0.381408 0.919830 O\n0.770930 0.477227 0.168370 O\n0.515439 0.899405 0.943590 O\n0.166698 0.582536 0.269278 O\n0.762142 0.144179 0.023700 O\n0.430932 0.157641 0.520681 O\n0.625558 0.623492 0.518266 O\n0.667464 0.083302 0.268513 O\n0.018038 0.731525 0.124994 O\n0.603705 0.973102 0.683998 O\n0.277391 0.318356 0.342539 O\n0.931644 0.972609 0.188286 O\n0.518475 0.231962 0.124557 O\n0.928228 0.975992 0.693682 O\n0.016122 0.400125 0.943883 O\n0.105821 0.487858 0.180021 O\n0.353416 0.073753 0.762060 O\n0.866833 0.881322 0.420431 O\n0.274008 0.321772 0.847902 O\n0.847902 0.556318 0.274008 O\n0.368678 0.383167 0.418586 O\n0.849875 0.233878 0.610129 O\n0.687491 0.385940 0.433628 O\n0.359255 0.729319 0.092359 O\n0.626508 0.624442 0.017316 O\n0.433628 0.492941 0.687491 O\n0.124557 0.125006 0.518475 O\n0.943590 0.641567 0.515439 O\n0.017316 0.731734 0.626508 O\n0.269278 0.981487 0.166698 O\n0.527318 0.569732 0.761230 O\n0.439228 0.487940 0.176247 O\n0.420431 0.831414 0.866833 O\n0.350595 0.734561 0.608433 O\n0.092359 0.819068 0.359255 O\n0.510804 0.566002 0.276898 O\n0.278726 0.649716 0.011551 O\n",
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"elements": [
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],
"chemical_system": "Nb-Ni-O",
"density": 5.713609250537252,
"density_atomic": 0.09141689572633876,
"volume": 1312.6676315855905,
"volume_molar": 6.587557707086874,
"formula_full": "Nb16 Ni32 O72",
"formula_reduced": "Nb2Ni4O9",
"formula_anonymous": "A2B4C9",
"energy": -914.29628597,
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"updated_at": "2021-11-28T01:35:27.069000Z",
"spacegroup": 43
},
{
"id": "mp-1216048",
"created_at": "2022-09-04T14:47:04.111167Z",
"structure_string": "Zn3 Fe12 Co2 O24\n1.0\n-3.021434 4.301192 9.058164\n3.021434 -4.301192 9.058164\n3.021434 4.301192 -9.058164\nZn Fe Co O\n3 12 2 24\ndirect\n0.997120 0.000000 0.997120 Zn\n0.667170 0.665061 0.002109 Zn\n0.337049 0.334939 0.002109 Zn\n0.377201 0.744469 0.121670 Fe\n0.038738 0.415471 0.122320 Fe\n0.706849 0.083582 0.122320 Fe\n0.546566 0.919768 0.626798 Fe\n0.204529 0.581952 0.622576 Fe\n0.875547 0.247734 0.627813 Fe\n0.707030 0.080232 0.626798 Fe\n0.380079 0.752266 0.627813 Fe\n0.040624 0.418048 0.622576 Fe\n0.377201 0.255531 0.632733 Fe\n0.038738 0.916418 0.623267 Fe\n0.706849 0.584529 0.623267 Fe\n0.415713 0.166183 0.249530 Co\n0.083347 0.833817 0.249530 Co\n0.135988 0.269657 0.405645 O\n0.803151 0.937728 0.407034 O\n0.469306 0.603884 0.407034 O\n0.283628 0.422674 0.860954 O\n0.955891 0.090701 0.865190 O\n0.620868 0.756423 0.864446 O\n0.438280 0.577326 0.860954 O\n0.108023 0.243577 0.864446 O\n0.774488 0.909299 0.865190 O\n0.135988 0.730343 0.866330 O\n0.803151 0.396116 0.865423 O\n0.469306 0.062272 0.865423 O\n0.601125 0.218506 0.819631 O\n0.289143 0.909497 0.860946 O\n0.951449 0.571803 0.860946 O\n0.457145 0.081378 0.375766 O\n0.133598 0.748627 0.384972 O\n0.799250 0.400907 0.398342 O\n0.294388 0.918622 0.375766 O\n0.997435 0.599093 0.398342 O\n0.636345 0.251373 0.384972 O\n0.601125 0.781494 0.382618 O\n0.289143 0.428197 0.379646 O\n0.951449 0.090503 0.379646 O\n",
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"elements": [
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],
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"formula_full": "Zn3 Fe12 Co2 O24",
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"energy": -303.36286874,
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},
{
"id": "mp-636960",
"created_at": "2022-09-04T14:39:49.507094Z",
"structure_string": "Fe16 P8 O36\n1.0\n11.425077 0.000000 0.000000\n0.000000 6.666238 0.000000\n0.000000 2.358939 9.228971\nFe P O\n16 8 36\ndirect\n0.134081 0.530249 0.682214 Fe\n0.594599 0.954766 0.882648 Fe\n0.118869 0.771306 0.251643 Fe\n0.896445 0.819461 0.034796 Fe\n0.094599 0.045234 0.617352 Fe\n0.365919 0.530249 0.182214 Fe\n0.603555 0.819461 0.534796 Fe\n0.865919 0.469751 0.317786 Fe\n0.396445 0.180539 0.465204 Fe\n0.103555 0.180539 0.965204 Fe\n0.405401 0.045234 0.117352 Fe\n0.618869 0.228694 0.248357 Fe\n0.905401 0.954766 0.382648 Fe\n0.881131 0.228694 0.748357 Fe\n0.381131 0.771306 0.751643 Fe\n0.634081 0.469751 0.817786 Fe\n0.869895 0.759736 0.684776 P\n0.328942 0.703268 0.425629 P\n0.130105 0.240264 0.315224 P\n0.369895 0.240264 0.815224 P\n0.171058 0.703268 0.925629 P\n0.630105 0.759736 0.184776 P\n0.828942 0.296732 0.074371 P\n0.671058 0.296732 0.574371 P\n0.392749 0.504576 0.418197 O\n0.330817 0.461487 0.742582 O\n0.595206 0.164033 0.493150 O\n0.785900 0.862335 0.557117 O\n0.619303 0.891441 0.297772 O\n0.404794 0.835967 0.506850 O\n0.558955 0.751980 0.767445 O\n0.192745 0.821951 0.761626 O\n0.285900 0.137665 0.942883 O\n0.492095 0.230464 0.895864 O\n0.119303 0.108559 0.202228 O\n0.830817 0.538513 0.757418 O\n0.507905 0.769536 0.104136 O\n0.058955 0.248020 0.732555 O\n0.941045 0.751980 0.267445 O\n0.797673 0.327784 0.515717 O\n0.692745 0.178049 0.738374 O\n0.007905 0.230464 0.395864 O\n0.607251 0.495424 0.581803 O\n0.807255 0.178049 0.238374 O\n0.992095 0.769536 0.604136 O\n0.169183 0.461487 0.242582 O\n0.714100 0.862335 0.057117 O\n0.107251 0.504576 0.918197 O\n0.880697 0.891441 0.797772 O\n0.307255 0.821951 0.261626 O\n0.095206 0.835967 0.006850 O\n0.441045 0.248020 0.232555 O\n0.380697 0.108559 0.702228 O\n0.892749 0.495424 0.081803 O\n0.214100 0.137665 0.442883 O\n0.202327 0.672216 0.484283 O\n0.702327 0.327784 0.015717 O\n0.904794 0.164033 0.993150 O\n0.669183 0.538513 0.257418 O\n0.297673 0.672216 0.984283 O\n",
"nsites": 60,
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"elements": [
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"P",
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],
"chemical_system": "Fe-O-P",
"density": 4.056945057359523,
"density_atomic": 0.08536070994368902,
"volume": 702.8994960278676,
"volume_molar": 7.054932842021466,
"formula_full": "Fe16 P8 O36",
"formula_reduced": "Fe4P2O9",
"formula_anonymous": "A2B4C9",
"energy": -487.43490216,
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"updated_at": "2021-11-28T01:34:32.291000Z",
"spacegroup": 14
},
{
"id": "mp-698613",
"created_at": "2022-09-04T14:42:15.047185Z",
"structure_string": "La14 Mn16 O45\n1.0\n5.623724 -0.016445 -0.016341\n-0.016121 5.601047 0.029892\n-0.068878 0.155060 31.340967\nLa Mn O\n14 16 45\ndirect\n0.992268 0.977674 0.176321 La\n0.002784 0.987823 0.427645 La\n0.007720 0.970025 0.687362 La\n0.009339 0.975679 0.946485 La\n0.494412 0.486949 0.433319 La\n0.516465 0.484229 0.184985 La\n0.490683 0.469365 0.687528 La\n0.497278 0.475837 0.941726 La\n0.520380 0.528444 0.061839 La\n0.514179 0.535225 0.313746 La\n0.507643 0.531583 0.814899 La\n0.506170 0.533098 0.559817 La\n0.991311 0.030975 0.816078 La\n0.989937 0.032652 0.558764 La\n0.003325 0.486028 0.125871 Mn\n0.994992 0.503494 0.373445 Mn\n0.998476 0.501119 0.623774 Mn\n0.001204 0.500666 0.877554 Mn\n0.999825 0.490295 0.001475 Mn\n0.985210 0.507513 0.250209 Mn\n0.998603 0.505468 0.497227 Mn\n0.998490 0.501133 0.751302 Mn\n0.501024 0.011632 0.369073 Mn\n0.497183 0.999744 0.123013 Mn\n0.509734 0.997836 0.005248 Mn\n0.498759 0.001437 0.623578 Mn\n0.527897 0.995058 0.252977 Mn\n0.496926 0.000347 0.878321 Mn\n0.499571 0.000592 0.751335 Mn\n0.493962 0.004679 0.496302 Mn\n0.078679 0.485173 0.559087 O\n0.080241 0.484101 0.815629 O\n0.213016 0.221128 0.485592 O\n0.221800 0.218284 0.739866 O\n0.237966 0.240801 0.993164 O\n0.240126 0.235415 0.132532 O\n0.238740 0.258922 0.381586 O\n0.217714 0.219063 0.634885 O\n0.214132 0.215968 0.888969 O\n0.293319 0.668789 0.245203 O\n0.263810 0.718204 0.134202 O\n0.262927 0.731564 0.379948 O\n0.276305 0.723064 0.486973 O\n0.281408 0.718069 0.634829 O\n0.279354 0.717917 0.887892 O\n0.279373 0.718049 0.739990 O\n0.273027 0.712927 0.994437 O\n0.445892 0.956181 0.063895 O\n0.420459 0.011560 0.309197 O\n0.420568 0.987094 0.814933 O\n0.419313 0.988869 0.560350 O\n0.570210 0.013468 0.432982 O\n0.580232 0.016755 0.687298 O\n0.543203 0.021730 0.189876 O\n0.576969 0.009986 0.941233 O\n0.725174 0.284970 0.010474 O\n0.727520 0.278655 0.118420 O\n0.694818 0.309922 0.257357 O\n0.720105 0.283511 0.762210 O\n0.718670 0.282725 0.866528 O\n0.731461 0.285371 0.365458 O\n0.716466 0.285702 0.508137 O\n0.717040 0.284716 0.612954 O\n0.761383 0.746319 0.126896 O\n0.777260 0.778594 0.866163 O\n0.771747 0.742950 0.010858 O\n0.788767 0.775803 0.258563 O\n0.755629 0.750860 0.364387 O\n0.781867 0.784566 0.612859 O\n0.778501 0.783945 0.762303 O\n0.772438 0.782184 0.508754 O\n0.964196 0.441098 0.189751 O\n0.921518 0.515726 0.687706 O\n0.926810 0.513521 0.937149 O\n0.923197 0.522379 0.437633 O\n",
"nsites": 75,
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"elements": [
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"Mn",
"O"
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{
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"id": "mp-1178063",
"created_at": "2022-09-04T14:42:10.387770Z",
"structure_string": "Li16 Cr16 S24 O96\n1.0\n8.844395 0.000000 0.000000\n0.000000 8.871099 0.000000\n0.000000 0.000000 24.605481\nLi Cr S O\n16 16 24 96\ndirect\n0.038407 0.622244 0.290784 Li\n0.038407 0.877756 0.790784 Li\n0.142149 0.931850 0.009358 Li\n0.142149 0.568150 0.509358 Li\n0.357851 0.068150 0.509358 Li\n0.357851 0.431850 0.009358 Li\n0.461593 0.122244 0.290784 Li\n0.461593 0.377756 0.790784 Li\n0.538407 0.622244 0.209216 Li\n0.538407 0.877756 0.709216 Li\n0.642149 0.568150 0.990642 Li\n0.642149 0.931850 0.490642 Li\n0.857851 0.431850 0.490642 Li\n0.857851 0.068150 0.990642 Li\n0.961593 0.122244 0.209216 Li\n0.961593 0.377756 0.709216 Li\n0.006824 0.403015 0.065946 Cr\n0.006824 0.096985 0.565946 Cr\n0.997264 0.794663 0.180331 Cr\n0.997264 0.705337 0.680331 Cr\n0.502736 0.294663 0.180331 Cr\n0.502736 0.205337 0.680331 Cr\n0.493176 0.596985 0.565946 Cr\n0.493176 0.903015 0.065946 Cr\n0.506824 0.403015 0.434054 Cr\n0.506824 0.096985 0.934054 Cr\n0.497264 0.705337 0.819669 Cr\n0.497264 0.794663 0.319669 Cr\n0.002736 0.294663 0.319669 Cr\n0.002736 0.205337 0.819669 Cr\n0.993176 0.903015 0.434054 Cr\n0.993176 0.596985 0.934054 Cr\n0.144127 0.945752 0.296058 S\n0.144127 0.554248 0.796058 S\n0.146204 0.251397 0.445112 S\n0.146204 0.248603 0.945112 S\n0.192631 0.097427 0.115256 S\n0.192631 0.402573 0.615256 S\n0.307369 0.597427 0.115256 S\n0.307369 0.902573 0.615256 S\n0.353796 0.751397 0.445112 S\n0.353796 0.748603 0.945112 S\n0.355873 0.445752 0.296058 S\n0.355873 0.054248 0.796058 S\n0.644127 0.554248 0.703942 S\n0.644127 0.945752 0.203942 S\n0.646204 0.251397 0.054888 S\n0.646204 0.248603 0.554888 S\n0.692631 0.097427 0.384744 S\n0.692631 0.402573 0.884744 S\n0.807369 0.597427 0.384744 S\n0.807369 0.902573 0.884744 S\n0.853796 0.751397 0.054888 S\n0.853796 0.748603 0.554888 S\n0.855873 0.445752 0.203942 S\n0.855873 0.054248 0.703942 S\n0.063060 0.383761 0.465878 O\n0.063060 0.116239 0.965878 O\n0.080019 0.090324 0.275864 O\n0.080019 0.409676 0.775864 O\n0.082244 0.106806 0.469508 O\n0.082244 0.393194 0.969508 O\n0.089030 0.909434 0.350666 O\n0.089030 0.590566 0.850666 O\n0.094392 0.195511 0.081608 O\n0.094392 0.304489 0.581608 O\n0.094972 0.820446 0.258306 O\n0.094972 0.679554 0.758306 O\n0.094587 0.016740 0.154995 O\n0.094587 0.483260 0.654995 O\n0.136647 0.240172 0.385535 O\n0.136647 0.259828 0.885535 O\n0.188075 0.456521 0.294840 O\n0.188075 0.043479 0.794840 O\n0.190026 0.682027 0.143945 O\n0.190026 0.817973 0.643945 O\n0.192813 0.759621 0.463178 O\n0.192813 0.740379 0.963178 O\n0.236367 0.013829 0.576455 O\n0.236367 0.486171 0.076455 O\n0.263633 0.513829 0.576455 O\n0.263633 0.986171 0.076455 O\n0.307187 0.240379 0.963178 O\n0.307187 0.259621 0.463178 O\n0.309974 0.182027 0.143945 O\n0.309974 0.317973 0.643945 O\n0.311925 0.956521 0.294840 O\n0.311925 0.543479 0.794840 O\n0.363353 0.740172 0.385535 O\n0.363353 0.759828 0.885535 O\n0.405413 0.983260 0.654995 O\n0.405413 0.516740 0.154995 O\n0.405028 0.320446 0.258306 O\n0.405028 0.179554 0.758306 O\n0.405608 0.695511 0.081608 O\n0.405608 0.804489 0.581608 O\n0.410970 0.090566 0.850666 O\n0.410970 0.409434 0.350666 O\n0.417756 0.893194 0.969508 O\n0.417756 0.606806 0.469508 O\n0.419981 0.590324 0.275864 O\n0.419981 0.909676 0.775864 O\n0.436940 0.616239 0.965878 O\n0.436940 0.883761 0.465878 O\n0.563060 0.383761 0.034122 O\n0.563060 0.116239 0.534122 O\n0.580019 0.090324 0.224136 O\n0.580019 0.409676 0.724136 O\n0.582244 0.106806 0.030492 O\n0.582244 0.393194 0.530492 O\n0.589030 0.590566 0.649334 O\n0.589030 0.909434 0.149334 O\n0.594392 0.195511 0.418392 O\n0.594392 0.304489 0.918392 O\n0.594972 0.820446 0.241694 O\n0.594972 0.679554 0.741694 O\n0.594587 0.016740 0.345005 O\n0.594587 0.483260 0.845005 O\n0.636647 0.240172 0.114465 O\n0.636647 0.259828 0.614465 O\n0.688075 0.456521 0.205160 O\n0.688075 0.043479 0.705160 O\n0.690026 0.682027 0.356055 O\n0.690026 0.817973 0.856055 O\n0.692813 0.759621 0.036822 O\n0.692813 0.740379 0.536822 O\n0.736367 0.486171 0.423545 O\n0.736367 0.013829 0.923545 O\n0.763633 0.986171 0.423545 O\n0.763633 0.513829 0.923545 O\n0.807187 0.259621 0.036822 O\n0.807187 0.240379 0.536822 O\n0.809974 0.182027 0.356055 O\n0.809974 0.317973 0.856055 O\n0.811925 0.543479 0.705160 O\n0.811925 0.956521 0.205160 O\n0.863353 0.740172 0.114465 O\n0.863353 0.759828 0.614465 O\n0.905413 0.516740 0.345005 O\n0.905413 0.983260 0.845005 O\n0.905028 0.320446 0.241694 O\n0.905028 0.179554 0.741694 O\n0.905608 0.695511 0.418392 O\n0.905608 0.804489 0.918392 O\n0.910970 0.409434 0.149334 O\n0.910970 0.090566 0.649334 O\n0.917756 0.606806 0.030492 O\n0.917756 0.893194 0.530492 O\n0.919981 0.590324 0.224136 O\n0.919981 0.909676 0.724136 O\n0.936940 0.616239 0.534122 O\n0.936940 0.883761 0.034122 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-Li-O-S",
"density": 2.794177673970183,
"density_atomic": 0.07873469915218471,
"volume": 1930.5338260860344,
"volume_molar": 7.648648975415433,
"formula_full": "Li16 Cr16 S24 O96",
"formula_reduced": "Li2Cr2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1074.63410499,
"energy_per_atom": -7.069961217039474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -976.69810499,
"band_gap": 1.7921000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 64.000028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.733000Z",
"spacegroup": 61
}
]
}