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{
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"results": [
{
"id": "mp-1235113",
"created_at": "2022-09-04T14:44:22.972000Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.688271 4.668038 3.105498\n0.216133 4.912665 -3.148913\n-4.938363 -0.217114 -3.152652\nLi Mn O F\n1 6 5 7\ndirect\n0.774719 0.716457 0.231639 Li\n0.836928 0.666221 0.678863 Mn\n0.673237 0.299965 0.354432 Mn\n0.334281 0.694221 0.635041 Mn\n0.162820 0.305513 0.325619 Mn\n0.494726 0.020978 0.019794 Mn\n0.996589 0.022892 0.982784 Mn\n0.640509 0.568026 0.535081 O\n0.958786 0.232053 0.224474 O\n0.710312 0.064995 0.130439 O\n0.033780 0.789119 0.773498 O\n0.331959 0.980637 0.345460 O\n0.653459 0.024038 0.669955 F\n0.335892 0.386897 0.948837 F\n0.295842 0.928361 0.898386 F\n0.372984 0.412796 0.420649 F\n0.658800 0.631921 0.030338 F\n0.006638 0.314540 0.694963 F\n0.014776 0.669539 0.308082 F\n",
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"O",
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"volume": 226.78307916223235,
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"formula_full": "Li1 Mn6 O5 F7",
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"updated_at": "2021-11-28T01:36:40.928000Z",
"spacegroup": 1
},
{
"id": "mp-558889",
"created_at": "2022-09-04T14:47:42.728857Z",
"structure_string": "Fe5 Cu2 P6 O24\n1.0\n6.334951 0.000000 0.000000\n-1.549984 7.902532 0.000000\n-2.836020 -3.157340 8.451884\nFe Cu P O\n5 2 6 24\ndirect\n0.384034 0.453432 0.116396 Fe\n0.049354 0.721405 0.526393 Fe\n0.000000 0.000000 0.000000 Fe\n0.615966 0.546568 0.883604 Fe\n0.950646 0.278595 0.473607 Fe\n0.739707 0.194845 0.729825 Cu\n0.260293 0.805155 0.270175 Cu\n0.399676 0.228356 0.369952 P\n0.232386 0.148276 0.771183 P\n0.905984 0.406652 0.168982 P\n0.767614 0.851724 0.228817 P\n0.094016 0.593348 0.831018 P\n0.600324 0.771644 0.630048 P\n0.122132 0.534261 0.162568 O\n0.793726 0.050557 0.294865 O\n0.636668 0.242715 0.490592 O\n0.247727 0.275460 0.464316 O\n0.979870 0.806400 0.332848 O\n0.561602 0.639716 0.717761 O\n0.877868 0.465739 0.837432 O\n0.689484 0.461203 0.084579 O\n0.462438 0.262775 0.771403 O\n0.767989 0.799842 0.056805 O\n0.886397 0.213456 0.085354 O\n0.363332 0.757285 0.509408 O\n0.930579 0.450829 0.345692 O\n0.069421 0.549171 0.654308 O\n0.020130 0.193600 0.667152 O\n0.537562 0.737225 0.228597 O\n0.113603 0.786544 0.914646 O\n0.752273 0.724540 0.535684 O\n0.438398 0.360284 0.282239 O\n0.232011 0.200158 0.943195 O\n0.280686 0.035869 0.238747 O\n0.310516 0.538797 0.915421 O\n0.206274 0.949443 0.705135 O\n0.719314 0.964131 0.761253 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-O-P",
"density": 3.830896838381653,
"density_atomic": 0.08744574318425216,
"volume": 423.1195099118697,
"volume_molar": 6.886716883760797,
"formula_full": "Fe5 Cu2 P6 O24",
"formula_reduced": "Fe5Cu2(PO4)6",
"formula_anonymous": "A2B5C6D24",
"energy": -283.14911288,
"energy_per_atom": -7.652678726486487,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:20.331000Z",
"spacegroup": 2
},
{
"id": "mp-755900",
"created_at": "2022-09-04T14:41:55.541476Z",
"structure_string": "Mn8 O14 F2\n1.0\n4.958580 4.441041 0.000000\n-4.958580 4.441041 0.000000\n0.000000 4.319652 5.470018\nMn O F\n8 14 2\ndirect\n0.699009 0.198559 0.850906 Mn\n0.802180 0.800343 0.146466 Mn\n0.322331 0.302075 0.641123 Mn\n0.198559 0.699009 0.350906 Mn\n0.800343 0.802180 0.646466 Mn\n0.702116 0.195447 0.349430 Mn\n0.195447 0.702116 0.849430 Mn\n0.302075 0.322331 0.141123 Mn\n0.094629 0.765783 0.616383 O\n0.606622 0.273442 0.606336 O\n0.720864 0.894603 0.893050 O\n0.135841 0.960638 0.891109 O\n0.765783 0.094630 0.116383 O\n0.539582 0.869611 0.607439 O\n0.464069 0.628329 0.389941 O\n0.960638 0.135841 0.391109 O\n0.869611 0.539582 0.107439 O\n0.226720 0.401320 0.887566 O\n0.628329 0.464069 0.889941 O\n0.273442 0.606622 0.106336 O\n0.401320 0.226720 0.387566 O\n0.894603 0.720864 0.393050 O\n0.345038 0.050003 0.120274 F\n0.050003 0.345038 0.620274 F\n",
"nsites": 24,
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"elements": [
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"O",
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],
"chemical_system": "F-Mn-O",
"density": 4.835166530041808,
"density_atomic": 0.09962088225580921,
"volume": 240.91334523992816,
"volume_molar": 6.045058649988848,
"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.49798198,
"energy_per_atom": -7.979082582499999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:27.376000Z",
"spacegroup": 9
},
{
"id": "mp-762863",
"created_at": "2022-09-04T14:41:11.703358Z",
"structure_string": "Fe6 O2 F10\n1.0\n3.432469 -10.198587 0.000000\n3.432469 10.198587 0.000000\n0.000000 0.000000 3.180542\nFe O F\n6 2 10\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.654473 0.345527 0.000000 Fe\n0.830309 0.169691 0.500000 Fe\n0.169691 0.830309 0.500000 Fe\n0.345527 0.654473 0.000000 Fe\n0.602393 0.397607 0.500000 O\n0.397607 0.602393 0.500000 O\n0.295008 0.295008 0.000000 F\n0.378026 0.037077 0.000000 F\n0.704992 0.704992 0.000000 F\n0.729342 0.270658 0.500000 F\n0.069786 0.930214 0.500000 F\n0.962923 0.621974 0.000000 F\n0.037077 0.378026 0.000000 F\n0.930214 0.069786 0.500000 F\n0.270658 0.729342 0.500000 F\n0.621974 0.962923 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.154011788516063,
"density_atomic": 0.08083412578722618,
"volume": 222.67822933324098,
"volume_molar": 7.449998006846323,
"formula_full": "Fe6 O2 F10",
"formula_reduced": "Fe3OF5",
"formula_anonymous": "AB3C5",
"energy": -122.76239123,
"energy_per_atom": -6.820132846111111,
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"updated_at": "2021-11-28T01:35:13.305000Z",
"spacegroup": 65
},
{
"id": "mp-1177119",
"created_at": "2022-09-04T14:39:39.304950Z",
"structure_string": "Li12 Fe6 O16\n1.0\n-0.059105 -3.055280 5.170121\n-1.669190 -2.609055 -5.175626\n8.738889 -5.670296 -0.135194\nLi Fe O\n12 6 16\ndirect\n0.473734 0.476913 0.007616 Li\n0.994221 0.999902 0.001269 Li\n0.494087 0.003028 0.000117 Li\n0.575156 0.278737 0.151229 Li\n0.001583 0.980127 0.503027 Li\n0.424546 0.220879 0.349451 Li\n0.505921 0.497878 0.499816 Li\n0.006274 0.501228 0.498622 Li\n0.568889 0.778316 0.649471 Li\n0.528414 0.024995 0.492665 Li\n0.430359 0.721210 0.851348 Li\n0.997866 0.522004 0.997206 Li\n0.500085 0.750025 0.249981 Fe\n0.000141 0.750097 0.249931 Fe\n0.000015 0.250083 0.249929 Fe\n0.000056 0.750208 0.749874 Fe\n0.999680 0.249808 0.750025 Fe\n0.500130 0.250183 0.749892 Fe\n0.245187 0.622136 0.126874 O\n0.749995 0.637968 0.136822 O\n0.752634 0.106943 0.133174 O\n0.226941 0.114110 0.137259 O\n0.250323 0.862074 0.362903 O\n0.755067 0.878098 0.372920 O\n0.773363 0.386144 0.362557 O\n0.247555 0.393099 0.366707 O\n0.754441 0.612744 0.632288 O\n0.216994 0.597573 0.641904 O\n0.253482 0.118887 0.626953 O\n0.756959 0.138652 0.640014 O\n0.783047 0.902451 0.857982 O\n0.245885 0.887617 0.867505 O\n0.243297 0.361516 0.859705 O\n0.746817 0.381442 0.872820 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Fe-Li-O",
"density": 3.6427103822917974,
"density_atomic": 0.11060316520565339,
"volume": 307.4053074049107,
"volume_molar": 5.4448177398924775,
"formula_full": "Li12 Fe6 O16",
"formula_reduced": "Li6Fe3O8",
"formula_anonymous": "A3B6C8",
"energy": -215.3981752,
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"updated_at": "2021-11-28T01:34:37.297000Z",
"spacegroup": 2
},
{
"id": "mp-1100544",
"created_at": "2022-09-04T14:46:27.948582Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.049870 0.000000 0.000000\n0.320002 6.051627 0.000000\n0.641217 0.982999 9.726359\nLi Mn O\n9 7 16\ndirect\n0.621836 0.692377 0.246640 Li\n0.378164 0.307623 0.753360 Li\n0.129061 0.933954 0.248000 Li\n0.129964 0.440817 0.246642 Li\n0.870939 0.066046 0.752000 Li\n0.621235 0.182478 0.244476 Li\n0.378765 0.817522 0.755524 Li\n0.870036 0.559183 0.753358 Li\n0.500000 0.000000 0.000000 Li\n0.000683 0.758833 0.999348 Mn\n0.999317 0.241167 0.000652 Mn\n0.750041 0.375358 0.499637 Mn\n0.249959 0.624642 0.500363 Mn\n0.750163 0.874874 0.499981 Mn\n0.500000 0.500000 0.000000 Mn\n0.249837 0.125126 0.500019 Mn\n0.838372 0.971005 0.115583 O\n0.552630 0.579612 0.616701 O\n0.316125 0.250279 0.105187 O\n0.307380 0.707421 0.113197 O\n0.053625 0.329819 0.616772 O\n0.807126 0.465501 0.111055 O\n0.552863 0.078277 0.618535 O\n0.052302 0.829372 0.616949 O\n0.447370 0.420388 0.383299 O\n0.161628 0.028995 0.884417 O\n0.946375 0.670181 0.383228 O\n0.947698 0.170628 0.383051 O\n0.683875 0.749721 0.894813 O\n0.447137 0.921723 0.381465 O\n0.192874 0.534499 0.888945 O\n0.692620 0.292579 0.886803 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 3.9275132865469775,
"density_atomic": 0.10765825420894486,
"volume": 297.23684667869395,
"volume_molar": 5.593756655492605,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.79356309,
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"updated_at": "2021-11-28T01:37:36.164000Z",
"spacegroup": 2
},
{
"id": "mp-1100581",
"created_at": "2022-09-04T14:44:25.255031Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.760377 0.000000 0.000000\n0.000000 5.339258 0.000000\n0.000000 1.161589 9.689785\nLi Mn O\n9 7 16\ndirect\n0.254037 0.251388 0.750332 Li\n0.254037 0.748612 0.249668 Li\n0.500000 0.752422 0.760152 Li\n0.500000 0.247578 0.239848 Li\n0.745963 0.251388 0.750332 Li\n0.745963 0.748612 0.249668 Li\n0.000000 0.744613 0.755389 Li\n0.000000 0.255387 0.244611 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.748254 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.251746 0.500000 0.000000 Mn\n0.249993 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.750007 0.000000 0.500000 Mn\n0.240297 0.839477 0.896201 O\n0.250217 0.394401 0.383391 O\n0.500000 0.398046 0.884545 O\n0.500000 0.897945 0.379854 O\n0.759703 0.839477 0.896201 O\n0.749783 0.394401 0.383391 O\n0.000000 0.390032 0.883698 O\n0.000000 0.897180 0.380851 O\n0.250217 0.605599 0.616609 O\n0.240297 0.160523 0.103799 O\n0.500000 0.102055 0.620146 O\n0.500000 0.601954 0.115455 O\n0.749783 0.605599 0.616609 O\n0.759703 0.160523 0.103799 O\n0.000000 0.102820 0.619149 O\n0.000000 0.609968 0.116302 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"O"
],
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"density": 3.9171874336304295,
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"volume": 298.0203741488968,
"volume_molar": 5.6085020077266305,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.99520785,
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"updated_at": "2021-11-28T01:36:36.065000Z",
"spacegroup": 10
},
{
"id": "mp-1100546",
"created_at": "2022-09-04T14:47:38.069538Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.047844 0.000000 0.000000\n-0.318835 6.048312 0.000000\n-0.481411 -2.038331 9.719362\nLi Mn O\n9 7 16\ndirect\n0.870972 0.558020 0.247937 Li\n0.129028 0.441980 0.752063 Li\n0.378208 0.315871 0.246697 Li\n0.870175 0.064084 0.246703 Li\n0.129825 0.935916 0.753297 Li\n0.378667 0.804522 0.244500 Li\n0.621792 0.684129 0.753303 Li\n0.621333 0.195478 0.755500 Li\n0.500000 0.500000 0.000000 Li\n0.000662 0.741736 0.000663 Mn\n0.999338 0.258264 0.999337 Mn\n0.249922 0.625199 0.499383 Mn\n0.750078 0.374801 0.500617 Mn\n0.249845 0.124898 0.500075 Mn\n0.500000 0.000000 0.000000 Mn\n0.750155 0.875102 0.499925 Mn\n0.683876 0.802965 0.105330 O\n0.946117 0.638450 0.616563 O\n0.161567 0.528540 0.115473 O\n0.692701 0.263907 0.113256 O\n0.947807 0.137985 0.617215 O\n0.193078 0.021354 0.111307 O\n0.447280 0.887205 0.616337 O\n0.447071 0.388677 0.619005 O\n0.053883 0.361550 0.383437 O\n0.316124 0.197035 0.894670 O\n0.552720 0.112795 0.383663 O\n0.052193 0.862015 0.382785 O\n0.307299 0.736093 0.886744 O\n0.552929 0.611323 0.380995 O\n0.838433 0.471460 0.884527 O\n0.806922 0.978646 0.888693 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.934073227962508,
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"volume": 296.7412137334579,
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"formula_full": "Li9 Mn7 O16",
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"formula_anonymous": "A7B9C16",
"energy": -228.7923649,
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"spacegroup": 2
},
{
"id": "mp-1100545",
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"structure_string": "Li9 Mn7 O16\n1.0\n5.049501 0.000000 0.000000\n0.319104 6.050091 0.000000\n1.964415 0.528471 9.722864\nLi Mn O\n9 7 16\ndirect\n0.254840 0.745828 0.246673 Li\n0.253222 0.002333 0.753302 Li\n0.256370 0.256538 0.244506 Li\n0.746778 0.997667 0.246698 Li\n0.745160 0.254172 0.753327 Li\n0.747137 0.503902 0.248012 Li\n0.252863 0.496098 0.751988 Li\n0.743630 0.743462 0.755494 Li\n0.500000 0.500000 0.000000 Li\n0.999709 0.741448 0.999364 Mn\n0.000291 0.258552 0.000636 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500217 0.249494 0.499489 Mn\n0.499783 0.750506 0.500511 Mn\n0.500000 0.000000 0.000000 Mn\n0.103879 0.500144 0.115493 O\n0.139405 0.766149 0.617069 O\n0.137340 0.006446 0.111167 O\n0.636138 0.764400 0.113181 O\n0.638777 0.016357 0.616806 O\n0.631340 0.223421 0.105263 O\n0.138252 0.266513 0.616293 O\n0.637371 0.516323 0.618813 O\n0.361223 0.983643 0.383194 O\n0.363862 0.235600 0.886819 O\n0.362629 0.483677 0.381187 O\n0.860595 0.233851 0.382931 O\n0.896121 0.499856 0.884507 O\n0.861748 0.733487 0.383707 O\n0.368660 0.776579 0.894737 O\n0.862660 0.993554 0.888833 O\n",
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},
{
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"elements": [
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],
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"density": 3.0950384228231593,
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"volume": 373.61153872574715,
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"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
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"spacegroup": 2
},
{
"id": "mp-782644",
"created_at": "2022-09-04T14:42:55.882807Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n6.185274 0.000000 0.000000\n-1.016582 7.653357 0.000000\n-2.745900 -3.659507 7.816592\nLi Mn B O\n2 6 6 18\ndirect\n0.334842 0.004104 0.389332 Li\n0.663757 0.334254 0.058243 Li\n0.349827 0.605422 0.598801 Mn\n0.300468 0.034462 0.727353 Mn\n0.037379 0.281343 0.936734 Mn\n0.968430 0.704773 0.040868 Mn\n0.715832 0.961675 0.270299 Mn\n0.647314 0.400381 0.408298 Mn\n0.707904 0.961336 0.940125 B\n0.597368 0.360795 0.722109 B\n0.961650 0.692954 0.377088 B\n0.051261 0.301358 0.617452 B\n0.377112 0.642335 0.277328 B\n0.297859 0.041815 0.064214 B\n0.533167 0.893826 0.776494 O\n0.386239 0.520645 0.365058 O\n0.842047 0.145558 0.027407 O\n0.333711 0.155584 0.976532 O\n0.745967 0.428238 0.891866 O\n0.117300 0.745603 0.544319 O\n0.456594 0.176625 0.627815 O\n0.790358 0.520710 0.289956 O\n0.993601 0.819620 0.303877 O\n0.049293 0.165954 0.687765 O\n0.213845 0.475324 0.707033 O\n0.519151 0.821751 0.357966 O\n0.873854 0.252253 0.459832 O\n0.202334 0.567877 0.112901 O\n0.718901 0.832632 0.017001 O\n0.141284 0.864954 0.972964 O\n0.610553 0.482577 0.637650 O\n0.434289 0.113780 0.236797 O\n",
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],
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"density": 3.1250571687356037,
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"volume_molar": 6.9635273068570385,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
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},
{
"id": "mp-1177185",
"created_at": "2022-09-04T14:45:14.772583Z",
"structure_string": "Li10 Fe6 O16\n1.0\n9.901582 0.000000 0.000000\n0.000000 5.813963 0.000000\n0.000000 2.856342 5.077500\nLi Fe O\n10 6 16\ndirect\n0.052383 0.835747 0.820552 Li\n0.533530 0.657674 0.671239 Li\n0.281358 0.669845 0.660424 Li\n0.047174 0.338567 0.820948 Li\n0.549027 0.161664 0.672436 Li\n0.049027 0.838336 0.327564 Li\n0.547174 0.661433 0.179052 Li\n0.781358 0.330155 0.339576 Li\n0.033530 0.342326 0.328761 Li\n0.552383 0.164253 0.179448 Li\n0.287714 0.170109 0.659351 Fe\n0.787714 0.829891 0.340649 Fe\n0.787059 0.331905 0.838367 Fe\n0.286878 0.170288 0.161708 Fe\n0.786878 0.829712 0.838292 Fe\n0.287059 0.668095 0.161633 Fe\n0.667136 0.993581 0.000082 O\n0.394072 0.839249 0.838752 O\n0.675339 0.495203 0.986879 O\n0.908702 0.669500 0.676402 O\n0.396456 0.319508 0.826418 O\n0.674470 0.976953 0.505016 O\n0.677362 0.500978 0.518011 O\n0.895621 0.169819 0.688055 O\n0.395621 0.830181 0.311945 O\n0.177362 0.499022 0.481989 O\n0.174470 0.023047 0.494984 O\n0.167136 0.006419 0.999918 O\n0.408702 0.330500 0.323598 O\n0.896456 0.680492 0.173582 O\n0.175339 0.504797 0.013121 O\n0.894072 0.160751 0.161248 O\n",
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],
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"formula_full": "Li10 Fe6 O16",
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}
]
}