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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=94",
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"results": [
{
"id": "mp-15223",
"created_at": "2022-09-04T14:39:48.507761Z",
"structure_string": "Cs4 Nb2 Cu2 Se8\n1.0\n0.000000 7.482295 13.038079\n2.914306 0.000000 13.038079\n2.914306 7.482295 0.000000\nCs Nb Cu Se\n4 2 2 8\ndirect\n0.572232 0.572232 0.927768 Cs\n0.927768 0.927768 0.572232 Cs\n0.677768 0.677768 0.322232 Cs\n0.322232 0.322232 0.677768 Cs\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.214363 0.892268 0.598808 Se\n0.294561 0.598808 0.892268 Se\n0.598808 0.294561 0.214363 Se\n0.892268 0.214363 0.294561 Se\n0.651192 0.955439 0.035637 Se\n0.357732 0.035637 0.955439 Se\n0.955439 0.651192 0.357732 Se\n0.035637 0.357732 0.651192 Se\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.31104592618986,
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"volume": 568.608805807312,
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"formula_full": "Cs4 Nb2 Cu2 Se8",
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"updated_at": "2021-11-28T01:34:23.670000Z",
"spacegroup": 70
},
{
"id": "mp-1210617",
"created_at": "2022-09-04T14:39:48.513388Z",
"structure_string": "Mg4 Tl4 Cl12\n1.0\n7.071392 0.000000 0.000000\n0.000000 7.160817 0.000000\n0.000000 0.000000 10.105265\nMg Tl Cl\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.016998 0.448831 0.250000 Tl\n0.983002 0.551169 0.750000 Tl\n0.516998 0.051169 0.750000 Tl\n0.483002 0.948831 0.250000 Tl\n0.282120 0.217881 0.025370 Cl\n0.717880 0.782119 0.974630 Cl\n0.782120 0.282119 0.974630 Cl\n0.717880 0.782119 0.525370 Cl\n0.217880 0.717881 0.025370 Cl\n0.282120 0.217881 0.474630 Cl\n0.217880 0.717881 0.474630 Cl\n0.782120 0.282119 0.525370 Cl\n0.550896 0.500867 0.250000 Cl\n0.449104 0.499133 0.750000 Cl\n0.050896 0.999133 0.750000 Cl\n0.949104 0.000867 0.250000 Cl\n",
"nsites": 20,
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"elements": [
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"Tl",
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],
"chemical_system": "Cl-Mg-Tl",
"density": 4.349106236104667,
"density_atomic": 0.03908542158535098,
"volume": 511.69973838777526,
"volume_molar": 15.40763925713179,
"formula_full": "Mg4 Tl4 Cl12",
"formula_reduced": "MgTlCl3",
"formula_anonymous": "ABC3",
"energy": -75.44635321999999,
"energy_per_atom": -3.7723176609999998,
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"updated_at": "2021-11-28T01:34:40.707000Z",
"spacegroup": 62
},
{
"id": "mp-1235750",
"created_at": "2022-09-04T14:39:48.668522Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.305717 -0.287766 0.076745\n-2.257970 7.267541 -0.033892\n-0.534807 -1.996906 4.741654\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.495993 0.984470 0.977481 Li\n0.008905 0.005837 0.997857 Mn\n0.007152 0.502677 0.996107 V\n0.347322 0.245986 0.637905 P\n0.668472 0.760781 0.354247 P\n0.944405 0.323278 0.317150 H\n0.051842 0.680094 0.672720 H\n0.113898 0.734984 0.879250 O\n0.152092 0.360032 0.682942 O\n0.363036 0.613410 0.242629 O\n0.314876 0.131772 0.317612 O\n0.281325 0.092832 0.783384 O\n0.734876 0.913321 0.207891 O\n0.702005 0.875541 0.674739 O\n0.652260 0.395109 0.749716 O\n0.862520 0.645784 0.310943 O\n0.899020 0.271130 0.109926 O\n",
"nsites": 17,
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"elements": [
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"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1062467709346064,
"density_atomic": 0.09442611696574549,
"volume": 180.03493679790952,
"volume_molar": 6.3776219477336165,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -126.47456165,
"energy_per_atom": -7.439680097058823,
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"updated_at": "2021-11-28T01:34:43.956000Z",
"spacegroup": 1
},
{
"id": "mp-1225033",
"created_at": "2022-09-04T14:39:48.396002Z",
"structure_string": "Fe4 Mo12 Pt4 N4\n1.0\n6.781049 0.000000 0.000000\n0.000000 6.781049 0.000000\n0.000000 0.000000 6.781049\nFe Mo Pt N\n4 12 4 4\ndirect\n0.184306 0.815694 0.315694 Fe\n0.315694 0.184306 0.815694 Fe\n0.815694 0.315694 0.184306 Fe\n0.684306 0.684306 0.684306 Fe\n0.803776 0.958203 0.371059 Mo\n0.696224 0.041797 0.871059 Mo\n0.196224 0.458203 0.128941 Mo\n0.303776 0.541797 0.628941 Mo\n0.958203 0.371059 0.803776 Mo\n0.041797 0.871059 0.696224 Mo\n0.458203 0.128941 0.196224 Mo\n0.541797 0.628941 0.303776 Mo\n0.371059 0.803776 0.958203 Mo\n0.871059 0.696224 0.041797 Mo\n0.128941 0.196224 0.458203 Mo\n0.628941 0.303776 0.541797 Mo\n0.562523 0.437477 0.937477 Pt\n0.437477 0.937477 0.562523 Pt\n0.937477 0.562523 0.437477 Pt\n0.062523 0.062523 0.062523 Pt\n0.874504 0.125496 0.625496 N\n0.625496 0.874504 0.125496 N\n0.125496 0.625496 0.874504 N\n0.374504 0.374504 0.374504 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Mo",
"Pt",
"N"
],
"chemical_system": "Fe-Mo-N-Pt",
"density": 11.774749340003808,
"density_atomic": 0.07696984179129196,
"volume": 311.8104369381107,
"volume_molar": 7.824026423660025,
"formula_full": "Fe4 Mo12 Pt4 N4",
"formula_reduced": "FeMo3PtN",
"formula_anonymous": "ABCD3",
"energy": -230.0280822,
"energy_per_atom": -9.584503425,
"energy_above_hull": null,
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"energy_uncorrected": -228.5840822,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.371000Z",
"spacegroup": 198
},
{
"id": "mp-758434",
"created_at": "2022-09-04T14:39:48.397891Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.146107 0.000000 0.000000\n0.000000 8.032213 0.000000\n0.000000 2.233574 8.112430\nLi Fe Si O\n4 4 4 16\ndirect\n0.155491 0.147532 0.555264 Li\n0.780027 0.375964 0.032274 Li\n0.280027 0.624036 0.967726 Li\n0.655491 0.852468 0.444736 Li\n0.076062 0.041491 0.240755 Fe\n0.743750 0.471111 0.677155 Fe\n0.243750 0.528889 0.322845 Fe\n0.576062 0.958509 0.759245 Fe\n0.696328 0.246754 0.414793 Si\n0.279186 0.263566 0.878905 Si\n0.779186 0.736434 0.121095 Si\n0.196328 0.753246 0.585207 Si\n0.746493 0.058529 0.551841 O\n0.357411 0.153925 0.746496 O\n0.832123 0.219844 0.247041 O\n0.988543 0.349053 0.841384 O\n0.861216 0.389471 0.487192 O\n0.389530 0.302015 0.383998 O\n0.289700 0.133371 0.063961 O\n0.491629 0.422746 0.862423 O\n0.991629 0.577254 0.137577 O\n0.789700 0.866629 0.936039 O\n0.889530 0.697985 0.616002 O\n0.361216 0.610529 0.512808 O\n0.488543 0.650947 0.158616 O\n0.332123 0.780156 0.752959 O\n0.857411 0.846075 0.253504 O\n0.246493 0.941471 0.448159 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.0676716459137796,
"density_atomic": 0.08350126219159602,
"volume": 335.32427253318883,
"volume_molar": 7.212035605140947,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.60535635,
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"updated_at": "2021-11-28T01:34:33.750000Z",
"spacegroup": 4
},
{
"id": "mp-1244914",
"created_at": "2022-09-04T14:39:48.400125Z",
"structure_string": "Si45 N60\n1.0\n10.704544 -0.118496 -0.013108\n-0.107070 10.980449 0.257725\n-0.003877 0.259524 10.424784\nSi N\n45 60\ndirect\n0.262110 0.986168 0.912994 Si\n0.517964 0.584246 0.188287 Si\n0.875363 0.842497 0.743016 Si\n0.016909 0.421382 0.412907 Si\n0.377341 0.363346 0.640650 Si\n0.473181 0.618903 0.641599 Si\n0.145064 0.616713 0.096600 Si\n0.020911 0.051402 0.624621 Si\n0.308853 0.584801 0.909987 Si\n0.061647 0.151841 0.360607 Si\n0.327291 0.713723 0.154193 Si\n0.531821 0.606321 0.911491 Si\n0.737153 0.324927 0.963390 Si\n0.570620 0.348950 0.192428 Si\n0.660751 0.444754 0.578402 Si\n0.348226 0.274426 0.347917 Si\n0.178203 0.405699 0.153371 Si\n0.510465 0.954803 0.558075 Si\n0.082400 0.735087 0.334582 Si\n0.896288 0.912559 0.971549 Si\n0.948634 0.894307 0.448338 Si\n0.178014 0.331710 0.896469 Si\n0.724624 0.802256 0.244467 Si\n0.239726 0.159205 0.782327 Si\n0.627422 0.874615 0.845388 Si\n0.184987 0.521994 0.638548 Si\n0.829392 0.599026 0.397993 Si\n0.834202 0.190906 0.205346 Si\n0.630425 0.218518 0.443768 Si\n0.867398 0.206614 0.519764 Si\n0.706532 0.026145 0.362377 Si\n0.115948 0.756191 0.827105 Si\n0.076362 0.123193 0.071820 Si\n0.281302 0.120346 0.523846 Si\n0.812832 0.477278 0.172502 Si\n0.789022 0.587113 0.878364 Si\n0.356022 0.975722 0.142203 Si\n0.628743 0.752447 0.601578 Si\n0.843889 0.103927 0.833762 Si\n0.979945 0.622783 0.612912 Si\n0.232996 0.573429 0.355428 Si\n0.461773 0.384729 0.967310 Si\n0.571198 0.144675 0.952346 Si\n0.453547 0.751551 0.364366 Si\n0.891207 0.703266 0.121784 Si\n0.785634 0.945949 0.840997 N\n0.584511 0.880834 0.690102 N\n0.285125 0.571721 0.511225 N\n0.347961 0.843180 0.240533 N\n0.962242 0.063444 0.956595 N\n0.699067 0.078271 0.189610 N\n0.411639 0.965069 0.981092 N\n0.381382 0.613516 0.284073 N\n0.962371 0.798684 0.880142 N\n0.649797 0.485921 0.194070 N\n0.122080 0.284398 0.048226 N\n0.590429 0.293503 0.040044 N\n0.041015 0.703531 0.172404 N\n0.536048 0.982947 0.927732 N\n0.522240 0.270882 0.331151 N\n0.848275 0.634766 0.716149 N\n0.743029 0.441974 0.854972 N\n0.166327 0.641651 0.934831 N\n0.660013 0.703243 0.893372 N\n0.435405 0.419658 0.144923 N\n0.411808 0.632939 0.793399 N\n0.791382 0.897887 0.364233 N\n0.379292 0.669749 0.516079 N\n0.574197 0.731839 0.243147 N\n0.726423 0.180746 0.899264 N\n0.716900 0.303695 0.550537 N\n0.971079 0.059599 0.465487 N\n0.948586 0.694404 0.461330 N\n0.209721 0.027792 0.073334 N\n0.301535 0.428844 0.933536 N\n0.383480 0.242538 0.760890 N\n0.584613 0.080173 0.134788 N\n0.998828 0.272387 0.445095 N\n0.899948 0.144754 0.682286 N\n0.496898 0.038687 0.208795 N\n0.818375 0.843272 0.097464 N\n0.162654 0.125696 0.641750 N\n0.779191 0.178910 0.368152 N\n0.455542 0.247424 0.876511 N\n0.201804 0.881680 0.825714 N\n0.551072 0.830809 0.466635 N\n0.426499 0.647354 0.036636 N\n0.803267 0.671663 0.256138 N\n0.971891 0.898796 0.627169 N\n0.888704 0.472175 0.324724 N\n0.078110 0.882361 0.359420 N\n0.350706 0.273951 0.514015 N\n0.509110 0.459242 0.630679 N\n0.328796 0.366033 0.206969 N\n0.040608 0.485826 0.561425 N\n0.226142 0.155423 0.361077 N\n0.779324 0.743213 0.669001 N\n0.986586 0.136286 0.211115 N\n0.368680 0.004944 0.560394 N\n0.148635 0.439504 0.319865 N\n0.113377 0.657745 0.696530 N\n0.707611 0.571442 0.498912 N\n0.822803 0.326013 0.112989 N\n0.861373 0.576523 0.034898 N\n0.614738 0.066258 0.488237 N\n",
"nsites": 105,
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"elements": [
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],
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"density": 2.853591268741165,
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"volume": 1224.4880824032464,
"volume_molar": 7.0228948487379315,
"formula_full": "Si45 N60",
"formula_reduced": "Si3N4",
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"energy": -813.4170884199999,
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"spacegroup": 1
},
{
"id": "mp-865067",
"created_at": "2022-09-04T14:39:48.402499Z",
"structure_string": "Li2 Eu1 Ge1\n1.0\n0.000000 3.371459 3.371459\n3.371459 0.000000 3.371459\n3.371459 3.371459 0.000000\nLi Eu Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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{
"id": "mp-5001",
"created_at": "2022-09-04T14:39:48.410254Z",
"structure_string": "Li12 B4 N8\n1.0\n7.096043 0.000000 0.000000\n0.000000 5.148720 0.000000\n0.000000 2.625348 6.261249\nLi B N\n12 4 8\ndirect\n0.518290 0.249329 0.502234 Li\n0.018290 0.750671 0.997766 Li\n0.481710 0.750671 0.497766 Li\n0.981710 0.249329 0.002234 Li\n0.987589 0.249397 0.624498 Li\n0.487589 0.750603 0.875502 Li\n0.012411 0.750603 0.375502 Li\n0.512411 0.249397 0.124498 Li\n0.791809 0.741629 0.686366 Li\n0.291809 0.258371 0.813634 Li\n0.208191 0.258371 0.313634 Li\n0.708191 0.741629 0.186366 Li\n0.679820 0.214934 0.823690 B\n0.179820 0.785066 0.676310 B\n0.320180 0.785066 0.176310 B\n0.820180 0.214934 0.323690 B\n0.561897 0.434834 0.780530 N\n0.061897 0.565166 0.719470 N\n0.438103 0.565166 0.219470 N\n0.938103 0.434834 0.280530 N\n0.795494 0.993581 0.866206 N\n0.295494 0.006419 0.633794 N\n0.204506 0.006419 0.133794 N\n0.704506 0.993581 0.366206 N\n",
"nsites": 24,
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],
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"volume": 228.7581039912548,
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"formula_full": "Li12 B4 N8",
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},
{
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],
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{
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.503554 0.000000 0.000000\n0.093733 8.564105 0.000000\n0.049649 0.816817 10.210742\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.749135 0.913251 0.121503 Na\n0.495472 0.259132 0.626231 Na\n0.778578 0.916428 0.621593 Li\n0.974367 0.718345 0.379699 Li\n0.529856 0.714703 0.381041 Li\n0.974073 0.718841 0.872931 Li\n0.514328 0.725863 0.868028 Li\n0.471819 0.282211 0.125988 Li\n0.028436 0.284039 0.123837 Li\n0.021832 0.276582 0.628395 Li\n0.238937 0.092085 0.382545 Li\n0.233525 0.103744 0.891030 Li\n0.245502 0.666826 0.104458 Fe\n0.248178 0.665739 0.604875 Fe\n0.760798 0.333850 0.390326 Fe\n0.751714 0.338254 0.891637 Fe\n0.746691 0.579496 0.136823 P\n0.754912 0.589865 0.636698 P\n0.251784 0.413193 0.355227 P\n0.245761 0.417058 0.858205 P\n0.245936 0.967231 0.150840 C\n0.242227 0.961039 0.657853 C\n0.751608 0.030428 0.361705 C\n0.757883 0.041004 0.842790 C\n0.746292 0.881909 0.345275 O\n0.752354 0.892551 0.823441 O\n0.242617 0.931889 0.029919 O\n0.244824 0.935140 0.534739 O\n0.240182 0.854054 0.244200 O\n0.255610 0.841532 0.745599 O\n0.933178 0.674530 0.079187 O\n0.557975 0.678944 0.085536 O\n0.933716 0.701424 0.589822 O\n0.559524 0.677952 0.582553 O\n0.752860 0.569016 0.289960 O\n0.244296 0.576895 0.408605 O\n0.748279 0.571331 0.789934 O\n0.251426 0.580780 0.909824 O\n0.742578 0.411114 0.091831 O\n0.240728 0.432784 0.202277 O\n0.777834 0.427858 0.582821 O\n0.227347 0.434875 0.706335 O\n0.447582 0.317356 0.396923 O\n0.074278 0.305362 0.410710 O\n0.437188 0.314190 0.900745 O\n0.064888 0.315994 0.918792 O\n0.763326 0.133712 0.260786 O\n0.770535 0.145739 0.743416 O\n0.746581 0.080130 0.478341 O\n0.750584 0.089622 0.958882 O\n0.254866 0.112431 0.179976 O\n0.225199 0.101681 0.695315 O\n",
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
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{
"id": "mp-625526",
"created_at": "2022-09-04T14:39:48.434714Z",
"structure_string": "Te2 H4 O8\n1.0\n4.970406 0.000000 0.000000\n0.000000 5.265657 0.000000\n0.000000 2.255303 5.504935\nTe H O\n2 4 8\ndirect\n0.749459 0.474906 0.998006 Te\n0.250541 0.974906 0.998006 Te\n0.926661 0.494919 0.379159 H\n0.485535 0.248069 0.619191 H\n0.514465 0.748069 0.619191 H\n0.073339 0.994919 0.379159 H\n0.881219 0.339402 0.330740 O\n0.383878 0.073642 0.667876 O\n0.616122 0.573642 0.667876 O\n0.118781 0.839402 0.330740 O\n0.062309 0.325656 0.888008 O\n0.567962 0.121146 0.105094 O\n0.432038 0.621146 0.105094 O\n0.937691 0.825656 0.888008 O\n",
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"density": 4.462909269483395,
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"volume": 144.07765336336016,
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"formula_full": "Te2 H4 O8",
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{
"id": "mp-1175255",
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n-3.003410 0.000000 0.000000\n1.066382 7.569930 0.000000\n-0.341401 -2.999525 -9.708629\nLi Mn Co O\n7 4 1 12\ndirect\n0.826034 0.661846 0.747285 Li\n0.159862 0.331378 0.250344 Li\n0.508941 0.002367 0.744870 Li\n0.163113 0.333949 0.745004 Li\n0.500082 0.998388 0.261752 Li\n0.846965 0.678188 0.257464 Li\n0.990785 0.994544 0.491937 Li\n0.999937 0.999944 0.999839 Mn\n0.337997 0.672796 0.499427 Mn\n0.667307 0.333161 0.999044 Mn\n0.333779 0.667119 0.000996 Mn\n0.664099 0.321797 0.504011 Co\n0.382826 0.830260 0.882196 O\n0.778523 0.510997 0.398242 O\n0.049083 0.161300 0.879624 O\n0.718276 0.498826 0.883211 O\n0.072991 0.187763 0.386698 O\n0.401933 0.816220 0.382319 O\n0.271773 0.495733 0.610855 O\n0.614562 0.170200 0.116714 O\n0.880595 0.809429 0.608435 O\n0.599541 0.186797 0.615692 O\n0.949733 0.837208 0.117764 O\n0.281263 0.499791 0.116277 O\n",
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}