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{
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{
"id": "mp-775320",
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"structure_string": "Li8 V6 O16\n1.0\n-1.567370 2.605699 5.004050\n1.572310 -5.638777 0.000297\n10.830657 -0.072777 -0.033596\nLi V O\n8 6 16\ndirect\n0.000382 0.000272 0.999966 Li\n0.500272 0.499821 0.500045 Li\n0.749665 0.249770 0.249983 Li\n0.250148 0.750123 0.749986 Li\n0.678629 0.322629 0.036865 Li\n0.178547 0.822933 0.536937 Li\n0.821099 0.177488 0.463133 Li\n0.321699 0.677499 0.963036 Li\n0.250131 0.250181 0.749993 V\n0.249788 0.749560 0.250073 V\n0.750178 0.250205 0.750037 V\n0.249690 0.249666 0.249885 V\n0.750155 0.750181 0.750003 V\n0.749777 0.749668 0.250054 V\n0.117905 0.880695 0.353872 O\n0.618106 0.380904 0.853863 O\n0.381701 0.618781 0.146110 O\n0.882123 0.119385 0.646164 O\n0.623133 0.864542 0.353108 O\n0.123484 0.364510 0.853426 O\n0.134412 0.403459 0.352838 O\n0.635560 0.904238 0.853238 O\n0.595155 0.376057 0.353219 O\n0.095113 0.875931 0.853368 O\n0.876771 0.635315 0.146883 O\n0.376612 0.135889 0.646613 O\n0.365262 0.096044 0.147159 O\n0.864766 0.596088 0.646713 O\n0.904669 0.123836 0.146772 O\n0.405071 0.624328 0.646658 O\n",
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{
"id": "mp-705778",
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"structure_string": "Mn12 Ag16 O32\n1.0\n8.888845 0.000000 0.000000\n0.077084 9.254929 0.000000\n0.073145 0.025888 9.277910\nMn Ag O\n12 16 32\ndirect\n0.126004 0.833331 0.075589 Mn\n0.341962 0.583991 0.121370 Mn\n0.591654 0.377225 0.167400 Mn\n0.090745 0.626960 0.326758 Mn\n0.838292 0.424470 0.369959 Mn\n0.627723 0.169046 0.413770 Mn\n0.877666 0.666267 0.582620 Mn\n0.665747 0.914820 0.628236 Mn\n0.418687 0.129241 0.668371 Mn\n0.919202 0.869498 0.834471 Mn\n0.168632 0.089194 0.878205 Mn\n0.379257 0.331395 0.921238 Mn\n0.989670 0.160641 0.202400 Ag\n0.298869 0.978579 0.335487 Ag\n0.120361 0.362479 0.616028 Ag\n0.407939 0.502271 0.530143 Ag\n0.789695 0.215294 0.913841 Ag\n0.625509 0.623927 0.871254 Ag\n0.177353 0.601338 0.782626 Ag\n0.265457 0.811973 0.590065 Ag\n0.880803 0.902001 0.345182 Ag\n0.952674 0.476118 0.978188 Ag\n0.673242 0.385187 0.691839 Ag\n0.250677 0.285774 0.340628 Ag\n0.987636 0.106094 0.555749 Ag\n0.490511 0.888618 0.949014 Ag\n0.728604 0.994822 0.110228 Ag\n0.546358 0.741700 0.347170 Ag\n0.912428 0.843167 0.036069 O\n0.154782 0.038704 0.078349 O\n0.337123 0.790681 0.096097 O\n0.118202 0.617946 0.112373 O\n0.369402 0.368835 0.132868 O\n0.551558 0.581918 0.150982 O\n0.802220 0.404409 0.168945 O\n0.598529 0.168897 0.212383 O\n0.105044 0.832765 0.283016 O\n0.301969 0.595825 0.326430 O\n0.050567 0.426007 0.339993 O\n0.867583 0.636408 0.365756 O\n0.613734 0.385708 0.382562 O\n0.839814 0.216058 0.397741 O\n0.655714 0.960325 0.423321 O\n0.416469 0.151981 0.459200 O\n0.091712 0.660062 0.533890 O\n0.867114 0.460135 0.576091 O\n0.665547 0.709494 0.595210 O\n0.888214 0.879368 0.619127 O\n0.638927 0.133383 0.632332 O\n0.454717 0.926009 0.662577 O\n0.206265 0.106541 0.674149 O\n0.415737 0.334044 0.712923 O\n0.911642 0.664779 0.788557 O\n0.705305 0.899609 0.829442 O\n0.959019 0.075374 0.838601 O\n0.140335 0.864623 0.864658 O\n0.390101 0.118603 0.882545 O\n0.167952 0.293984 0.906118 O\n0.362715 0.538861 0.919287 O\n0.595373 0.347161 0.962758 O\n",
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"formula_full": "Mn12 Ag16 O32",
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},
{
"id": "mp-771884",
"created_at": "2022-09-04T14:39:25.027348Z",
"structure_string": "Li4 Cr3 O8\n1.0\n5.382903 -1.528809 2.465767\n9.219228 5.553164 -0.023104\n9.222967 2.538122 4.937664\nLi Cr O\n4 3 8\ndirect\n0.000507 0.000149 0.999746 Li\n0.357464 0.356513 0.000018 Li\n0.500458 0.499095 0.000205 Li\n0.643490 0.642291 0.999951 Li\n0.501399 0.999997 0.999054 Cr\n0.498949 0.499054 0.501176 Cr\n0.500679 0.998881 0.500662 Cr\n0.236080 0.234863 0.999926 O\n0.216461 0.743573 0.999819 O\n0.216713 0.215241 0.527931 O\n0.273496 0.743852 0.471046 O\n0.764956 0.763771 0.000373 O\n0.784846 0.255285 0.000238 O\n0.785197 0.783760 0.471515 O\n0.728486 0.255605 0.528131 O\n",
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"elements": [
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],
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"density": 3.4686578688233873,
"density_atomic": 0.10050800379259543,
"volume": 149.2418457633826,
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"formula_full": "Li4 Cr3 O8",
"formula_reduced": "Li4Cr3O8",
"formula_anonymous": "A3B4C8",
"energy": -108.79864746,
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"spacegroup": 166
},
{
"id": "mp-759246",
"created_at": "2022-09-04T14:39:21.118654Z",
"structure_string": "Li3 Co4 O8\n1.0\n4.922895 1.595556 -2.625688\n1.562117 -5.463974 0.066046\n-0.228868 2.968962 -5.061372\nLi Co O\n3 4 8\ndirect\n0.997384 0.501866 0.004013 Li\n0.498611 0.002380 0.004202 Li\n0.491013 0.509321 0.517916 Li\n0.999476 0.000630 0.501075 Co\n0.997739 0.002123 0.002887 Co\n0.999059 0.500897 0.501817 Co\n0.499416 0.500825 0.003248 Co\n0.211269 0.262996 0.502568 O\n0.211862 0.270272 0.055424 O\n0.221947 0.760014 0.508766 O\n0.221802 0.776724 0.049978 O\n0.778224 0.223378 0.949807 O\n0.776187 0.241796 0.494713 O\n0.786108 0.731765 0.948231 O\n0.786989 0.738836 0.500827 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.598094653364527,
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"volume": 138.87533283423502,
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"formula_full": "Li3 Co4 O8",
"formula_reduced": "Li3(CoO2)4",
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"spacegroup": 1
},
{
"id": "mp-1208609",
"created_at": "2022-09-04T14:48:14.539094Z",
"structure_string": "Tb6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.555116\n-4.426507 -7.666935 0.000000\n-4.426507 7.666935 0.000000\nTb Co Sn\n6 16 8\ndirect\n0.784624 0.475491 0.950981 Tb\n0.784624 0.475491 0.524509 Tb\n0.284624 0.524509 0.049019 Tb\n0.784624 0.049019 0.524509 Tb\n0.284624 0.524509 0.475491 Tb\n0.284624 0.950981 0.475491 Tb\n0.624640 0.666667 0.333333 Co\n0.124640 0.333333 0.666667 Co\n0.754916 0.097841 0.195682 Co\n0.754916 0.097841 0.902159 Co\n0.254916 0.902159 0.804318 Co\n0.754916 0.804318 0.902159 Co\n0.254916 0.902159 0.097841 Co\n0.254916 0.195682 0.097841 Co\n0.943615 0.840736 0.681472 Co\n0.943615 0.840736 0.159264 Co\n0.443615 0.159264 0.318528 Co\n0.943615 0.318528 0.159264 Co\n0.443615 0.159264 0.840736 Co\n0.443615 0.681472 0.840736 Co\n0.998757 0.000000 0.000000 Co\n0.498757 0.000000 0.000000 Co\n0.974357 0.666667 0.333333 Sn\n0.474357 0.333333 0.666667 Sn\n0.572627 0.829065 0.658129 Sn\n0.572627 0.829065 0.170935 Sn\n0.072627 0.170935 0.341871 Sn\n0.572627 0.341871 0.170935 Sn\n0.072627 0.170935 0.829065 Sn\n0.072627 0.658129 0.829065 Sn\n",
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],
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"formula_full": "Tb6 Co16 Sn8",
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"spacegroup": 186
},
{
"id": "mp-769008",
"created_at": "2022-09-04T14:40:05.875348Z",
"structure_string": "Li8 Bi6 O16\n1.0\n4.252135 0.000000 0.000000\n0.000000 6.560555 0.000000\n0.000000 0.197961 14.071568\nLi Bi O\n8 6 16\ndirect\n0.250000 0.799213 0.395289 Li\n0.250000 0.965508 0.676003 Li\n0.750000 0.388148 0.040823 Li\n0.750000 0.589063 0.317300 Li\n0.250000 0.410937 0.682700 Li\n0.250000 0.611852 0.959177 Li\n0.750000 0.034492 0.323997 Li\n0.750000 0.200787 0.604711 Li\n0.750000 0.845198 0.085590 Bi\n0.750000 0.686976 0.551482 Bi\n0.750000 0.689270 0.806076 Bi\n0.250000 0.310730 0.193924 Bi\n0.250000 0.313024 0.448518 Bi\n0.250000 0.154802 0.914410 Bi\n0.250000 0.895003 0.048557 O\n0.750000 0.567228 0.174547 O\n0.750000 0.812281 0.414783 O\n0.750000 0.914169 0.654948 O\n0.250000 0.879862 0.812861 O\n0.250000 0.525483 0.331750 O\n0.250000 0.630457 0.533743 O\n0.250000 0.361067 0.035767 O\n0.750000 0.638933 0.964233 O\n0.750000 0.369543 0.466257 O\n0.750000 0.474517 0.668250 O\n0.750000 0.120138 0.187139 O\n0.250000 0.085831 0.345052 O\n0.250000 0.187719 0.585217 O\n0.250000 0.432772 0.825453 O\n0.750000 0.104997 0.951443 O\n",
"nsites": 30,
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"volume": 392.5456045775535,
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"formula_full": "Li8 Bi6 O16",
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"updated_at": "2021-11-28T01:34:45.998000Z",
"spacegroup": 11
},
{
"id": "mp-775127",
"created_at": "2022-09-04T14:40:10.096610Z",
"structure_string": "Li4 Fe3 O8\n1.0\n5.406440 -2.914299 0.000000\n5.406440 2.914299 0.000000\n3.835511 0.000000 4.797040\nLi Fe O\n4 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.640164 0.640164 0.640164 Li\n0.500000 0.500000 0.500000 Li\n0.359836 0.359836 0.359836 Li\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.760667 0.760667 0.760667 O\n0.254629 0.254629 0.780858 O\n0.780858 0.254629 0.254629 O\n0.254629 0.780858 0.254629 O\n0.239333 0.239333 0.239333 O\n0.745371 0.745371 0.219142 O\n0.219142 0.745371 0.745371 O\n0.745371 0.219142 0.745371 O\n",
"nsites": 15,
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],
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"density": 3.551388470095691,
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"volume": 151.1641583638775,
"volume_molar": 6.068878930228011,
"formula_full": "Li4 Fe3 O8",
"formula_reduced": "Li4Fe3O8",
"formula_anonymous": "A3B4C8",
"energy": -98.50396443,
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"spacegroup": 166
},
{
"id": "mp-1097905",
"created_at": "2022-09-04T14:39:15.717685Z",
"structure_string": "Li12 Mn16 O32\n1.0\n5.724328 0.000000 0.000000\n0.029473 9.376677 0.000000\n0.007145 0.301310 12.278123\nLi Mn O\n12 16 32\ndirect\n0.739421 0.638672 0.550624 Li\n0.508066 0.542164 0.312266 Li\n0.976415 0.539668 0.313790 Li\n0.728878 0.113293 0.064438 Li\n0.239920 0.065502 0.794872 Li\n0.747779 0.032930 0.824092 Li\n0.240710 0.361421 0.449564 Li\n0.006358 0.458673 0.687650 Li\n0.474994 0.459617 0.686406 Li\n0.240822 0.967201 0.175661 Li\n0.731654 0.934021 0.205143 Li\n0.252830 0.886745 0.935706 Li\n0.489104 0.804835 0.395103 Mn\n0.993727 0.804079 0.395170 Mn\n0.492564 0.652032 0.835956 Mn\n0.993706 0.651149 0.838269 Mn\n0.991273 0.347324 0.164025 Mn\n0.492421 0.349703 0.161811 Mn\n0.989189 0.195321 0.605260 Mn\n0.493706 0.195731 0.604678 Mn\n0.242661 0.305027 0.898961 Mn\n0.744841 0.305653 0.886693 Mn\n0.242373 0.147941 0.329035 Mn\n0.740592 0.159304 0.335674 Mn\n0.240704 0.840771 0.664149 Mn\n0.742707 0.852236 0.670983 Mn\n0.240221 0.694289 0.113212 Mn\n0.739142 0.695041 0.101148 Mn\n0.243593 0.067411 0.639158 O\n0.740098 0.061560 0.650574 O\n0.240026 0.318672 0.065549 O\n0.750228 0.314898 0.060566 O\n0.250605 0.684743 0.939466 O\n0.740367 0.681034 0.934532 O\n0.239190 0.938473 0.349185 O\n0.742571 0.932455 0.360803 O\n0.990464 0.560533 0.149405 O\n0.492076 0.570025 0.149644 O\n0.978190 0.806815 0.567008 O\n0.501894 0.807036 0.568039 O\n0.477652 0.192846 0.432881 O\n0.001363 0.193167 0.431973 O\n0.493086 0.439006 0.850611 O\n0.994723 0.430652 0.850490 O\n0.495432 0.160886 0.888451 O\n0.994665 0.160498 0.884832 O\n0.986947 0.136240 0.216686 O\n0.500077 0.121688 0.223035 O\n0.989128 0.838190 0.114338 O\n0.488184 0.840403 0.111859 O\n0.486115 0.864818 0.783723 O\n0.999424 0.877602 0.776410 O\n0.242630 0.661816 0.380627 O\n0.741745 0.659498 0.392725 O\n0.242273 0.624429 0.730557 O\n0.739724 0.640932 0.719541 O\n0.240438 0.340427 0.607449 O\n0.741121 0.338114 0.619487 O\n0.238517 0.359166 0.280549 O\n0.740679 0.375685 0.269550 O\n",
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"formula_full": "Li12 Mn16 O32",
"formula_reduced": "Li3Mn4O8",
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"spacegroup": 1
},
{
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{
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{
"id": "mp-1225420",
"created_at": "2022-09-04T14:48:05.059624Z",
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{
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"structure_string": "K8 Sn6 Se16\n1.0\n4.230134 -14.119510 0.000000\n4.230134 14.119510 0.000000\n0.000000 0.000000 8.420202\nK Sn Se\n8 6 16\ndirect\n0.103142 0.896858 0.000000 K\n0.896858 0.103142 0.000000 K\n0.396858 0.603142 0.500000 K\n0.603142 0.396858 0.500000 K\n0.767002 0.232998 0.000000 K\n0.232998 0.767002 0.000000 K\n0.732998 0.267002 0.500000 K\n0.267002 0.732998 0.500000 K\n0.626408 0.373592 0.000000 Sn\n0.373592 0.626408 0.000000 Sn\n0.873592 0.126408 0.500000 Sn\n0.126408 0.873592 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.777737 0.899998 0.661492 Se\n0.899998 0.777737 0.338508 Se\n0.277737 0.399998 0.838508 Se\n0.100002 0.222263 0.338508 Se\n0.399998 0.277737 0.161492 Se\n0.600002 0.722263 0.161492 Se\n0.993304 0.647364 0.680307 Se\n0.006696 0.352636 0.680307 Se\n0.647364 0.993304 0.319693 Se\n0.352636 0.006696 0.319693 Se\n0.506696 0.852636 0.819693 Se\n0.493304 0.147364 0.819693 Se\n0.852636 0.506696 0.180307 Se\n0.147364 0.493304 0.180307 Se\n0.722263 0.600002 0.838508 Se\n0.222263 0.100002 0.661492 Se\n",
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]
}