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{
"id": "mp-1316353",
"created_at": "2022-09-04T14:45:56.708390Z",
"structure_string": "Li10 Mn6 O16\n1.0\n1.600086 -4.747910 2.931019\n5.070283 0.024050 -2.939590\n3.476604 4.802219 5.899298\nLi Mn O\n10 6 16\ndirect\n0.248915 0.246820 0.248211 Li\n0.750235 0.751457 0.751986 Li\n0.753277 0.751359 0.247745 Li\n0.249347 0.249279 0.751477 Li\n0.000738 0.001292 0.500968 Li\n0.501505 0.496734 0.007041 Li\n0.996095 0.498596 0.005260 Li\n0.502556 0.003391 0.495211 Li\n0.744867 0.254565 0.246231 Li\n0.250221 0.749314 0.753416 Li\n0.501286 0.500261 0.496864 Mn\n0.501160 0.001907 0.003594 Mn\n0.750486 0.249523 0.751916 Mn\n0.996693 0.002712 0.998913 Mn\n0.997832 0.499006 0.497320 Mn\n0.253317 0.749066 0.248236 Mn\n0.252990 0.731330 0.488916 O\n0.724374 0.245929 0.012122 O\n0.746024 0.276025 0.485075 O\n0.270333 0.747365 0.017348 O\n0.992226 0.492535 0.727618 O\n0.488270 0.984481 0.238652 O\n0.022865 0.975512 0.240735 O\n0.512605 0.485915 0.724289 O\n0.753366 0.723037 0.497373 O\n0.252358 0.221892 0.001134 O\n0.015412 0.513856 0.264696 O\n0.507573 0.009291 0.772143 O\n0.986163 0.015942 0.759333 O\n0.485391 0.516117 0.266876 O\n0.246242 0.278356 0.497869 O\n0.745278 0.777133 0.001433 O\n",
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"elements": [
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"formula_full": "Li10 Mn6 O16",
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"spacegroup": 1
},
{
"id": "mp-1174761",
"created_at": "2022-09-04T14:45:30.858849Z",
"structure_string": "Li10 Mn6 O16\n1.0\n0.129003 -0.024897 5.073331\n1.694132 10.046801 -2.529369\n-5.697984 -0.128607 -1.328444\nLi Mn O\n10 6 16\ndirect\n0.749967 0.749997 0.624690 Li\n0.750004 0.749990 0.125291 Li\n0.637051 0.123244 0.192298 Li\n0.637096 0.123245 0.692169 Li\n0.862929 0.376753 0.557756 Li\n0.862925 0.376791 0.057774 Li\n0.138017 0.640425 0.452855 Li\n0.138114 0.640323 0.953206 Li\n0.361929 0.859689 0.796826 Li\n0.362032 0.859569 0.297126 Li\n0.249848 0.249964 0.374913 Mn\n0.250075 0.250013 0.875100 Mn\n0.998901 0.989595 0.992860 Mn\n0.999577 0.989797 0.492876 Mn\n0.500397 0.510193 0.257184 Mn\n0.501115 0.510436 0.757113 Mn\n0.281147 0.060267 0.324207 O\n0.280438 0.060070 0.823425 O\n0.218821 0.439738 0.425781 O\n0.219589 0.439918 0.926579 O\n0.546867 0.317743 0.232946 O\n0.547053 0.317699 0.734159 O\n0.953113 0.182251 0.517070 O\n0.952903 0.182301 0.015814 O\n0.768272 0.554190 0.576054 O\n0.768047 0.554288 0.075745 O\n0.731969 0.945707 0.674244 O\n0.731734 0.945802 0.173956 O\n0.069090 0.827743 0.474123 O\n0.069336 0.828020 0.974325 O\n0.430695 0.672000 0.775673 O\n0.430948 0.672237 0.275863 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.7879634613486104,
"density_atomic": 0.11144134703410213,
"volume": 287.14656500165677,
"volume_molar": 5.403865728720208,
"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -220.97588107,
"energy_per_atom": -6.9054962834375,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.685000Z",
"spacegroup": 2
},
{
"id": "mp-1174683",
"created_at": "2022-09-04T14:46:04.316154Z",
"structure_string": "Li10 Mn6 O16\n1.0\n0.177581 -0.202503 5.128540\n2.385912 9.747346 1.845196\n-5.756004 -0.342693 0.184966\nLi Mn O\n10 6 16\ndirect\n0.249988 0.249963 0.624928 Li\n0.249981 0.249972 0.124921 Li\n0.749986 0.750162 0.875178 Li\n0.750276 0.749714 0.374751 Li\n0.749981 0.249895 0.375000 Li\n0.749940 0.250065 0.874878 Li\n0.002866 0.488273 0.491204 Li\n0.002952 0.488613 0.991442 Li\n0.497080 0.011428 0.258478 Li\n0.497063 0.011644 0.758625 Li\n0.250059 0.750064 0.625132 Mn\n0.250098 0.750086 0.125109 Mn\n0.971653 0.009706 0.007097 Mn\n0.971734 0.009593 0.507513 Mn\n0.528242 0.490396 0.742540 Mn\n0.528249 0.490345 0.242933 Mn\n0.108213 0.109855 0.307831 O\n0.108172 0.110088 0.807980 O\n0.391682 0.389930 0.442058 O\n0.391629 0.390116 0.942226 O\n0.850941 0.384271 0.189117 O\n0.850906 0.384528 0.689722 O\n0.649065 0.115433 0.560222 O\n0.648990 0.115663 0.060728 O\n0.629715 0.610160 0.553100 O\n0.628716 0.610543 0.053098 O\n0.870355 0.889780 0.696953 O\n0.871318 0.889465 0.196899 O\n0.337806 0.870874 0.436813 O\n0.337821 0.870876 0.937079 O\n0.162206 0.629264 0.813534 O\n0.162318 0.629237 0.312909 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.8002264221270066,
"density_atomic": 0.11180212159851262,
"volume": 286.2199709851098,
"volume_molar": 5.386427979985771,
"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -220.85617336,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:17.102000Z",
"spacegroup": 10
},
{
"id": "mp-1174546",
"created_at": "2022-09-04T14:42:28.089754Z",
"structure_string": "Li5 Mn3 O8\n1.0\n1.439886 9.723168 0.000000\n-1.439886 9.723168 0.000000\n0.000000 0.483986 5.220322\nLi Mn O\n5 3 8\ndirect\n0.618051 0.618051 0.119048 Li\n0.886230 0.886230 0.392020 Li\n0.113770 0.113770 0.607980 Li\n0.381949 0.381949 0.880952 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.249163 0.249163 0.251261 Mn\n0.750837 0.750837 0.748739 Mn\n0.556006 0.556006 0.829283 O\n0.805293 0.805293 0.089197 O\n0.058210 0.058210 0.280691 O\n0.307266 0.307266 0.584260 O\n0.692734 0.692734 0.415740 O\n0.941790 0.941790 0.719309 O\n0.194707 0.194707 0.910803 O\n0.443994 0.443994 0.170717 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 3.7206277803979453,
"density_atomic": 0.10946034086411943,
"volume": 146.1716624824135,
"volume_molar": 5.501664541201907,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -109.77520096,
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"updated_at": "2021-11-28T01:35:52.877000Z",
"spacegroup": 12
},
{
"id": "mp-1174123",
"created_at": "2022-09-04T14:44:22.583181Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.976358 0.000000 0.000000\n-1.435257 -6.147725 0.000000\n-1.238993 0.041382 -7.680020\nLi Co O\n5 3 8\ndirect\n0.240009 0.369602 0.620858 Li\n0.256553 0.880639 0.124262 Li\n0.743447 0.119361 0.875738 Li\n0.759991 0.630398 0.379142 Li\n0.500000 0.000000 0.500000 Li\n0.003010 0.243239 0.260802 Co\n0.996990 0.756761 0.739198 Co\n0.500000 0.500000 0.000000 Co\n0.642220 0.307037 0.421477 O\n0.642636 0.795508 0.929996 O\n0.117359 0.034763 0.698195 O\n0.103697 0.539294 0.186029 O\n0.896303 0.460706 0.813971 O\n0.882641 0.965237 0.301805 O\n0.357364 0.204492 0.070004 O\n0.357780 0.692963 0.578523 O\n",
"nsites": 16,
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"elements": [
"Li",
"Co",
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],
"chemical_system": "Co-Li-O",
"density": 4.0116833884318295,
"density_atomic": 0.11385655308400996,
"volume": 140.52770408563373,
"volume_molar": 5.289235091770709,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.29037264,
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"updated_at": "2021-11-28T01:36:23.673000Z",
"spacegroup": 2
},
{
"id": "mp-1216735",
"created_at": "2022-09-04T14:47:19.399360Z",
"structure_string": "Tl5 In3 Se8\n1.0\n0.000000 0.000000 7.011019\n-8.286626 0.000000 0.000000\n0.000000 -8.286626 0.000000\nTl In Se\n5 3 8\ndirect\n0.250000 0.000000 0.000000 Tl\n0.750000 0.500000 0.500000 Tl\n0.250000 0.500000 0.500000 Tl\n0.750000 0.000000 0.000000 Tl\n0.750000 0.000000 0.500000 Tl\n0.250000 0.500000 0.000000 In\n0.750000 0.500000 0.000000 In\n0.250000 0.000000 0.500000 In\n0.500244 0.329642 0.829642 Se\n0.008411 0.826248 0.326248 Se\n0.008411 0.173752 0.673752 Se\n0.500244 0.670358 0.170358 Se\n0.491589 0.173752 0.326248 Se\n0.999756 0.670358 0.829642 Se\n0.999756 0.329642 0.170358 Se\n0.491589 0.826248 0.673752 Se\n",
"nsites": 16,
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"elements": [
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"In",
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],
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"density": 6.891582150550327,
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"formula_full": "Tl5 In3 Se8",
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"spacegroup": 111
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{
"id": "mp-30134",
"created_at": "2022-09-04T14:47:15.125233Z",
"structure_string": "Li8 Al3 Si5\n1.0\n6.259265 0.000000 0.000000\n0.000000 6.259265 0.000000\n0.000000 0.000000 6.259265\nLi Al Si\n8 3 5\ndirect\n0.253593 0.746407 0.253593 Li\n0.746407 0.253593 0.253593 Li\n0.253593 0.253593 0.746407 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.746407 0.746407 0.746407 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.247084 0.247084 0.247084 Si\n0.500000 0.500000 0.500000 Si\n0.752916 0.247084 0.752916 Si\n0.752916 0.752916 0.247084 Si\n0.247084 0.752916 0.752916 Si\n",
"nsites": 16,
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"density": 1.875004086172368,
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"volume": 245.22797748702845,
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"formula_full": "Li8 Al3 Si5",
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"energy": -53.77081409,
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},
{
"id": "mp-1311453",
"created_at": "2022-09-04T14:46:33.629516Z",
"structure_string": "Li6 Cr10 O16\n1.0\n1.712826 -2.708957 -5.205717\n-10.679023 0.187231 -0.180764\n-0.148189 3.045373 -5.152925\nLi Cr O\n6 10 16\ndirect\n0.996167 0.250465 0.249970 Li\n0.003904 0.749595 0.749505 Li\n0.001897 0.250585 0.749539 Li\n0.998422 0.749600 0.250643 Li\n0.498338 0.249857 0.746473 Li\n0.501910 0.750129 0.253111 Li\n0.000192 0.499887 0.499823 Cr\n0.999447 0.000101 0.500272 Cr\n0.499731 0.999896 0.000313 Cr\n0.499794 0.000067 0.500242 Cr\n0.500245 0.500058 0.999927 Cr\n0.495702 0.247968 0.246458 Cr\n0.503878 0.751899 0.753803 Cr\n0.999677 0.999833 0.000234 Cr\n0.000567 0.500107 0.999517 Cr\n0.499998 0.499936 0.500031 Cr\n0.255148 0.389541 0.882411 O\n0.256002 0.890933 0.382783 O\n0.743595 0.109195 0.617623 O\n0.745421 0.610454 0.117267 O\n0.287362 0.377613 0.367179 O\n0.285093 0.878300 0.869033 O\n0.752061 0.388997 0.888476 O\n0.750316 0.888804 0.391225 O\n0.756593 0.392480 0.380821 O\n0.756897 0.893068 0.882926 O\n0.242372 0.106935 0.117286 O\n0.244030 0.607431 0.618452 O\n0.249322 0.111260 0.609432 O\n0.248673 0.611048 0.111196 O\n0.714413 0.121655 0.131397 O\n0.712834 0.622302 0.632633 O\n",
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"volume": 317.4407155251042,
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"formula_full": "Li6 Cr10 O16",
"formula_reduced": "Li3Cr5O8",
"formula_anonymous": "A3B5C8",
"energy": -258.55778792,
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"updated_at": "2021-11-28T01:37:34.656000Z",
"spacegroup": 2
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{
"id": "mp-1177691",
"created_at": "2022-09-04T14:47:25.058147Z",
"structure_string": "Li3 Cr5 O8\n1.0\n5.194648 -3.015472 0.000000\n5.194648 3.015472 0.000000\n3.444179 0.000000 4.920881\nLi Cr O\n3 5 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.740525 0.740525 0.740525 O\n0.251910 0.251910 0.734693 O\n0.251910 0.734693 0.251910 O\n0.734693 0.251910 0.251910 O\n0.265307 0.748090 0.748090 O\n0.748090 0.265307 0.748090 O\n0.748090 0.748090 0.265307 O\n0.259475 0.259475 0.259475 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.403259904703809,
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"volume": 154.1644659676194,
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"formula_full": "Li3 Cr5 O8",
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"energy": -128.53560331,
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"updated_at": "2021-11-28T01:38:11.182000Z",
"spacegroup": 166
},
{
"id": "mp-1314325",
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"elements": [
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"density": 3.813625267394422,
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"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
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"updated_at": "2021-11-28T01:35:33.740000Z",
"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:41:53.130914Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.936484 0.000000 0.000000\n0.000000 5.934164 0.000000\n0.000000 0.116717 8.077676\nLi Co O\n5 3 8\ndirect\n0.000000 0.257991 0.259355 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.742009 0.740645 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.257020 0.736277 Co\n0.000000 0.742980 0.263723 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.764682 0.021170 O\n0.500000 0.010793 0.754756 O\n0.000000 0.248839 0.522564 O\n0.500000 0.518321 0.248305 O\n0.000000 0.751161 0.477436 O\n0.500000 0.989207 0.245244 O\n0.000000 0.235318 0.978830 O\n0.500000 0.481679 0.751695 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.0051149781107025,
"density_atomic": 0.11367013344766441,
"volume": 140.75817028372418,
"volume_molar": 5.2979094660539765,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
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"updated_at": "2021-11-28T01:35:25.893000Z",
"spacegroup": 10
},
{
"id": "mp-755272",
"created_at": "2022-09-04T14:48:11.439266Z",
"structure_string": "Li3 V5 O8\n1.0\n5.258343 -3.036381 0.000000\n5.258343 3.036381 0.000000\n3.505014 0.000000 4.958292\nLi V O\n3 5 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.257211 0.257211 0.257211 O\n0.750223 0.269802 0.750223 O\n0.750223 0.750223 0.269802 O\n0.742789 0.742789 0.742789 O\n0.269802 0.750223 0.750223 O\n0.249777 0.730198 0.249777 O\n0.249777 0.249777 0.730198 O\n0.730198 0.249777 0.249777 O\n",
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"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.232071781203157,
"density_atomic": 0.10105381434347024,
"volume": 158.3314801519302,
"volume_molar": 5.959340376337937,
"formula_full": "Li3 V5 O8",
"formula_reduced": "Li3V5O8",
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"energy": -128.57169241,
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"updated_at": "2021-11-28T01:38:30.731000Z",
"spacegroup": 166
}
]
}