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{
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{
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{
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"structure_string": "Na2 Li6 Fe8 Si16 O48\n1.0\n5.366101 0.000000 0.000000\n1.670159 6.385538 0.000000\n1.313183 1.110764 25.510745\nNa Li Fe Si O\n2 6 8 16 48\ndirect\n0.824000 0.709403 0.571824 Na\n0.072006 0.708780 0.823045 Na\n0.309295 0.749699 0.064025 Li\n0.936052 0.250419 0.187751 Li\n0.189437 0.252122 0.436789 Li\n0.561705 0.749339 0.313044 Li\n0.438042 0.252078 0.686516 Li\n0.684101 0.250728 0.937541 Li\n0.473692 0.102949 0.224549 Fe\n0.770906 0.898128 0.026782 Fe\n0.024875 0.897775 0.275263 Fe\n0.729045 0.101757 0.473256 Fe\n0.279772 0.897957 0.524052 Fe\n0.974752 0.101989 0.724229 Fe\n0.219205 0.103324 0.975432 Fe\n0.525683 0.898577 0.775593 Fe\n0.326929 0.207649 0.096818 Si\n0.782287 0.386039 0.052011 Si\n0.034639 0.386541 0.300964 Si\n0.465019 0.615044 0.198226 Si\n0.579050 0.208692 0.345617 Si\n0.919931 0.793573 0.153953 Si\n0.170963 0.793971 0.402459 Si\n0.302355 0.382392 0.550358 Si\n0.714373 0.616420 0.446537 Si\n0.844065 0.205895 0.595195 Si\n0.091881 0.205105 0.846395 Si\n0.406037 0.796959 0.653892 Si\n0.550126 0.382124 0.801423 Si\n0.953047 0.616927 0.698328 Si\n0.204040 0.615805 0.949821 Si\n0.655237 0.797025 0.905324 Si\n0.396907 0.031051 0.051022 O\n0.853522 0.202946 0.007793 O\n0.033564 0.354502 0.088404 O\n0.323542 0.113228 0.156428 O\n0.533470 0.353742 0.088622 O\n0.694438 0.625241 0.028501 O\n0.107492 0.202284 0.257118 O\n0.214804 0.647506 0.161219 O\n0.649603 0.031701 0.299831 O\n0.552372 0.375516 0.221425 O\n0.714136 0.646827 0.161401 O\n0.922620 0.888852 0.094174 O\n0.285722 0.355761 0.337326 O\n0.574866 0.115674 0.405337 O\n0.392031 0.798774 0.242096 O\n0.785273 0.355011 0.337474 O\n0.947318 0.625441 0.277232 O\n0.848751 0.969799 0.199615 O\n0.366055 0.198049 0.507054 O\n0.173000 0.890583 0.342875 O\n0.465674 0.646992 0.409198 O\n0.908337 0.037226 0.548049 O\n0.803325 0.377762 0.470443 O\n0.964585 0.647893 0.409954 O\n0.052146 0.353197 0.588039 O\n0.223921 0.618284 0.525047 O\n0.101831 0.969682 0.448365 O\n0.551039 0.356668 0.587375 O\n0.833758 0.112187 0.654985 O\n0.640571 0.803263 0.489444 O\n0.155513 0.036575 0.799300 O\n0.044764 0.378829 0.722109 O\n0.200609 0.649331 0.660896 O\n0.612093 0.198866 0.757768 O\n0.401066 0.896875 0.594845 O\n0.700803 0.646857 0.661623 O\n0.082013 0.109934 0.906058 O\n0.300337 0.352072 0.839214 O\n0.471240 0.618373 0.776421 O\n0.346299 0.970631 0.700139 O\n0.798923 0.355773 0.838488 O\n0.884574 0.804603 0.740859 O\n0.293610 0.376791 0.972865 O\n0.451142 0.648122 0.912331 O\n0.649925 0.896386 0.846188 O\n0.950730 0.648232 0.913261 O\n0.135945 0.800107 0.993355 O\n0.593191 0.970811 0.951423 O\n",
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],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.327633461444705,
"density_atomic": 0.09151884045848278,
"volume": 874.1369492797686,
"volume_molar": 6.580219690099684,
"formula_full": "Na2 Li6 Fe8 Si16 O48",
"formula_reduced": "NaLi3Fe4(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
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"energy_uncorrected": -574.88146318,
"band_gap": 2.1634,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.136000Z",
"spacegroup": 1
},
{
"id": "mp-568501",
"created_at": "2022-09-04T14:41:00.494309Z",
"structure_string": "Sr2 Cd2 Bi4\n1.0\n-2.348880 2.348880 11.675968\n2.348880 -2.348880 11.675968\n2.348880 2.348880 -11.675968\nSr Cd Bi\n2 2 4\ndirect\n0.114765 0.114765 0.000000 Sr\n0.885235 0.885235 0.000000 Sr\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.663155 0.663155 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.336845 0.336845 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.9650271087369395,
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"volume": 257.676342523129,
"volume_molar": 19.397040064953206,
"formula_full": "Sr2 Cd2 Bi4",
"formula_reduced": "SrCdBi2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:09.869000Z",
"spacegroup": 139
},
{
"id": "mp-857344",
"created_at": "2022-09-04T14:41:00.501509Z",
"structure_string": "Li8 Mn8 P8 O32\n1.0\n4.910701 0.000000 0.000000\n0.000000 7.601092 0.000000\n0.000000 0.000000 17.093336\nLi Mn P O\n8 8 8 32\ndirect\n0.242917 0.512458 0.052857 Li\n0.242917 0.012458 0.447143 Li\n0.288166 0.318162 0.356818 Li\n0.288166 0.818162 0.143182 Li\n0.742917 0.987542 0.552857 Li\n0.742917 0.487542 0.947143 Li\n0.788166 0.181838 0.856818 Li\n0.788166 0.681838 0.643182 Li\n0.289224 0.341220 0.552087 Mn\n0.289224 0.841220 0.947913 Mn\n0.358307 0.040568 0.752761 Mn\n0.358307 0.540568 0.747239 Mn\n0.789224 0.158780 0.052087 Mn\n0.789224 0.658780 0.447913 Mn\n0.858307 0.959432 0.247239 Mn\n0.858307 0.459432 0.252761 Mn\n0.237431 0.214745 0.174133 P\n0.237431 0.714745 0.325867 P\n0.252479 0.259616 0.925479 P\n0.252479 0.759616 0.574521 P\n0.737431 0.785255 0.825867 P\n0.737431 0.285255 0.674133 P\n0.752479 0.240384 0.425479 P\n0.752479 0.740384 0.074521 P\n0.050546 0.294207 0.663329 O\n0.050546 0.794207 0.836671 O\n0.061790 0.739239 0.054651 O\n0.061790 0.239239 0.445349 O\n0.117489 0.929979 0.545364 O\n0.117489 0.429979 0.954636 O\n0.187945 0.737956 0.663699 O\n0.187945 0.237956 0.836301 O\n0.095039 0.543073 0.356247 O\n0.095039 0.043073 0.143753 O\n0.150209 0.726794 0.238772 O\n0.150209 0.226794 0.261228 O\n0.095817 0.372079 0.132627 O\n0.095817 0.872079 0.367373 O\n0.114728 0.598500 0.532299 O\n0.114728 0.098500 0.967701 O\n0.550546 0.205793 0.163329 O\n0.550546 0.705793 0.336671 O\n0.561790 0.260761 0.945349 O\n0.561790 0.760761 0.554651 O\n0.617489 0.070021 0.454636 O\n0.617489 0.570021 0.045364 O\n0.687945 0.262044 0.336301 O\n0.687945 0.762044 0.163699 O\n0.595039 0.956927 0.856247 O\n0.595039 0.456927 0.643753 O\n0.650209 0.773206 0.738772 O\n0.650209 0.273206 0.761228 O\n0.595817 0.627921 0.867373 O\n0.595817 0.127921 0.632627 O\n0.614728 0.401500 0.467701 O\n0.614728 0.901500 0.032299 O\n",
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}
]
}