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{
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"structure_string": "Li4 Ti3 Mn2 Cr3 O16\n1.0\n2.970470 5.098192 0.000000\n-2.970470 5.098192 0.000000\n0.000000 0.255732 9.579023\nLi Ti Mn Cr O\n4 3 2 3 16\ndirect\n0.668363 0.668363 0.103887 Li\n0.994773 0.994773 0.005430 Li\n0.990683 0.990683 0.504054 Li\n0.337756 0.337756 0.601227 Li\n0.162964 0.162964 0.291929 Ti\n0.341825 0.839193 0.785200 Ti\n0.839193 0.341825 0.785200 Ti\n0.669071 0.669071 0.510134 Mn\n0.336911 0.336911 0.020303 Mn\n0.831518 0.831518 0.792217 Cr\n0.165076 0.658288 0.284600 Cr\n0.658288 0.165076 0.284600 Cr\n0.319964 0.841963 0.395839 O\n0.525936 0.525936 0.658596 O\n0.659498 0.659498 0.896628 O\n0.005388 0.005388 0.691503 O\n0.001114 0.001114 0.188433 O\n0.841963 0.319964 0.395839 O\n0.516964 0.969675 0.668018 O\n0.969675 0.516964 0.668018 O\n0.164923 0.164923 0.899181 O\n0.832101 0.832101 0.400169 O\n0.044376 0.475299 0.153686 O\n0.475299 0.044376 0.153686 O\n0.325413 0.325413 0.394391 O\n0.173079 0.668509 0.901311 O\n0.479016 0.479016 0.156773 O\n0.668509 0.173079 0.901311 O\n",
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"formula_full": "Li4 Ti3 Mn2 Cr3 O16",
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{
"id": "mp-769455",
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"structure_string": "Li8 Ti8 Mn8 Cr2 O36\n1.0\n2.955957 0.000000 0.000000\n0.000000 9.151310 0.000000\n0.000000 0.000000 25.221727\nLi Ti Mn Cr O\n8 8 8 2 36\ndirect\n0.500000 0.191035 0.997027 Li\n0.500000 0.205280 0.194681 Li\n0.500000 0.294720 0.694681 Li\n0.500000 0.308965 0.497027 Li\n0.500000 0.691035 0.502973 Li\n0.500000 0.705280 0.305319 Li\n0.500000 0.794720 0.805319 Li\n0.500000 0.808965 0.002973 Li\n0.500000 0.003474 0.102977 Ti\n0.000000 0.145753 0.805061 Ti\n0.000000 0.354247 0.305061 Ti\n0.500000 0.496526 0.602977 Ti\n0.500000 0.503474 0.397023 Ti\n0.000000 0.645753 0.694939 Ti\n0.000000 0.854247 0.194939 Ti\n0.500000 0.996526 0.897023 Ti\n0.500000 0.018557 0.313670 Mn\n0.000000 0.143827 0.586297 Mn\n0.000000 0.356173 0.086297 Mn\n0.500000 0.481443 0.813670 Mn\n0.500000 0.518557 0.186330 Mn\n0.000000 0.643827 0.913703 Mn\n0.000000 0.856173 0.413703 Mn\n0.500000 0.981443 0.686330 Mn\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.995387 0.420771 O\n0.500000 0.004613 0.579229 O\n0.000000 0.041992 0.941635 O\n0.000000 0.052723 0.160098 O\n0.000000 0.114788 0.661965 O\n0.500000 0.108779 0.757672 O\n0.000000 0.150296 0.507730 O\n0.000000 0.146307 0.289717 O\n0.500000 0.177575 0.857640 O\n0.500000 0.212854 0.086021 O\n0.500000 0.287146 0.586021 O\n0.500000 0.322425 0.357640 O\n0.000000 0.353693 0.789717 O\n0.000000 0.349704 0.007730 O\n0.500000 0.391221 0.257672 O\n0.000000 0.385212 0.161965 O\n0.000000 0.447277 0.660098 O\n0.000000 0.458008 0.441635 O\n0.500000 0.495387 0.079229 O\n0.500000 0.504613 0.920771 O\n0.000000 0.541992 0.558365 O\n0.000000 0.552723 0.339902 O\n0.000000 0.614788 0.838035 O\n0.500000 0.608779 0.742328 O\n0.000000 0.650296 0.992270 O\n0.000000 0.646307 0.210283 O\n0.500000 0.677575 0.642360 O\n0.500000 0.712854 0.413979 O\n0.500000 0.787146 0.913979 O\n0.500000 0.822425 0.142360 O\n0.000000 0.853693 0.710283 O\n0.000000 0.849704 0.492270 O\n0.500000 0.891221 0.242328 O\n0.000000 0.885212 0.338035 O\n0.000000 0.947277 0.839902 O\n0.000000 0.958008 0.058365 O\n",
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"elements": [
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],
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"volume": 682.2698815573378,
"volume_molar": 6.626976230720672,
"formula_full": "Li8 Ti8 Mn8 Cr2 O36",
"formula_reduced": "Li4Ti4Mn4CrO18",
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"updated_at": "2021-11-28T01:36:58.961000Z",
"spacegroup": 55
},
{
"id": "mp-774617",
"created_at": "2022-09-04T14:45:14.791266Z",
"structure_string": "Li8 Ti4 Mn8 Cr6 O36\n1.0\n2.928848 0.000000 0.000000\n0.000000 9.029117 0.000000\n0.000000 0.000000 25.232113\nLi Ti Mn Cr O\n8 4 8 6 36\ndirect\n0.000000 0.180267 0.000641 Li\n0.000000 0.197651 0.202980 Li\n0.000000 0.302349 0.702980 Li\n0.000000 0.319733 0.500641 Li\n0.000000 0.680267 0.499359 Li\n0.000000 0.697651 0.297020 Li\n0.000000 0.802349 0.797020 Li\n0.000000 0.819733 0.999359 Li\n0.000000 0.000409 0.106767 Ti\n0.000000 0.499591 0.606767 Ti\n0.000000 0.500409 0.393233 Ti\n0.000000 0.999591 0.893233 Ti\n0.000000 0.021780 0.309959 Mn\n0.500000 0.137972 0.587561 Mn\n0.500000 0.362028 0.087561 Mn\n0.000000 0.478220 0.809959 Mn\n0.000000 0.521780 0.190041 Mn\n0.500000 0.637972 0.912439 Mn\n0.500000 0.862028 0.412439 Mn\n0.000000 0.978220 0.690041 Mn\n0.000000 0.000000 0.500000 Cr\n0.500000 0.143611 0.804349 Cr\n0.500000 0.356389 0.304349 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.643611 0.695651 Cr\n0.500000 0.856389 0.195651 Cr\n0.000000 0.000997 0.420910 O\n0.000000 0.999003 0.579090 O\n0.500000 0.034405 0.940925 O\n0.500000 0.056427 0.161667 O\n0.500000 0.103024 0.662306 O\n0.000000 0.115912 0.755238 O\n0.500000 0.151883 0.509708 O\n0.500000 0.141719 0.283119 O\n0.000000 0.181707 0.856836 O\n0.000000 0.222067 0.088891 O\n0.000000 0.277933 0.588891 O\n0.000000 0.318293 0.356836 O\n0.500000 0.358281 0.783119 O\n0.500000 0.348117 0.009708 O\n0.000000 0.384088 0.255238 O\n0.500000 0.396976 0.162306 O\n0.500000 0.443573 0.661667 O\n0.500000 0.465595 0.440925 O\n0.000000 0.500997 0.079090 O\n0.000000 0.499003 0.920910 O\n0.500000 0.534405 0.559075 O\n0.500000 0.556427 0.338333 O\n0.500000 0.603024 0.837694 O\n0.000000 0.615912 0.744762 O\n0.500000 0.651883 0.990292 O\n0.500000 0.641719 0.216881 O\n0.000000 0.681707 0.643164 O\n0.000000 0.722067 0.411109 O\n0.000000 0.777933 0.911109 O\n0.000000 0.818293 0.143164 O\n0.500000 0.858281 0.716881 O\n0.500000 0.848117 0.490292 O\n0.000000 0.884088 0.244762 O\n0.500000 0.896976 0.337694 O\n0.500000 0.943573 0.838333 O\n0.500000 0.965595 0.059075 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cr-Li-Mn-O-Ti",
"density": 3.918173961239208,
"density_atomic": 0.09291716582831647,
"volume": 667.2609893693672,
"volume_molar": 6.481192905869665,
"formula_full": "Li8 Ti4 Mn8 Cr6 O36",
"formula_reduced": "Li4Ti2Mn4Cr3O18",
"formula_anonymous": "A2B3C4D4E18",
"energy": -503.16740895999993,
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"updated_at": "2021-11-28T01:36:57.056000Z",
"spacegroup": 55
},
{
"id": "mp-771394",
"created_at": "2022-09-04T14:39:19.094634Z",
"structure_string": "Li4 Ti3 Mn3 Cr2 O16\n1.0\n2.990080 5.080094 0.000000\n-2.990080 5.080094 0.000000\n0.000000 0.063266 9.583949\nLi Ti Mn Cr O\n4 3 3 2 16\ndirect\n0.671358 0.671358 0.109726 Li\n0.999015 0.999015 0.004779 Li\n0.991721 0.991721 0.503190 Li\n0.330602 0.330602 0.606496 Li\n0.337779 0.831764 0.785539 Ti\n0.831764 0.337779 0.785539 Ti\n0.167083 0.167083 0.288281 Ti\n0.830930 0.830930 0.788160 Mn\n0.171890 0.658542 0.286390 Mn\n0.658542 0.171890 0.286390 Mn\n0.664589 0.664589 0.513606 Cr\n0.339465 0.339465 0.017482 Cr\n0.321727 0.838431 0.396426 O\n0.517082 0.517082 0.664765 O\n0.669484 0.669484 0.893704 O\n0.996385 0.996385 0.690804 O\n0.997599 0.997599 0.191751 O\n0.838431 0.321727 0.396426 O\n0.508048 0.956253 0.654801 O\n0.956253 0.508048 0.654801 O\n0.166257 0.166257 0.893181 O\n0.831266 0.831266 0.398194 O\n0.044861 0.478435 0.163265 O\n0.478435 0.044861 0.163265 O\n0.331871 0.331871 0.394383 O\n0.181655 0.672588 0.901481 O\n0.484631 0.484631 0.158165 O\n0.672588 0.181655 0.901481 O\n",
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"formula_full": "Li4 Ti3 Mn3 Cr2 O16",
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"spacegroup": 8
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{
"id": "mp-767369",
"created_at": "2022-09-04T14:42:04.587971Z",
"structure_string": "Li8 Ti8 Mn2 Cr8 O36\n1.0\n2.948913 0.000000 0.000000\n0.000000 9.182164 0.000000\n0.000000 0.000000 24.781261\nLi Ti Mn Cr O\n8 8 2 8 36\ndirect\n0.000000 0.693930 0.488331 Li\n0.000000 0.701110 0.690461 Li\n0.000000 0.798890 0.190461 Li\n0.000000 0.806070 0.988331 Li\n0.000000 0.193930 0.011669 Li\n0.000000 0.201110 0.809539 Li\n0.000000 0.298890 0.309539 Li\n0.000000 0.306070 0.511669 Li\n0.000000 0.499424 0.600796 Ti\n0.500000 0.659803 0.306160 Ti\n0.500000 0.840197 0.806160 Ti\n0.000000 0.000576 0.100796 Ti\n0.000000 0.999424 0.899204 Ti\n0.500000 0.159803 0.193840 Ti\n0.500000 0.340197 0.693840 Ti\n0.000000 0.500576 0.399204 Ti\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.501241 0.812001 Cr\n0.500000 0.653506 0.085165 Cr\n0.500000 0.846494 0.585165 Cr\n0.000000 0.998759 0.312001 Cr\n0.000000 0.001241 0.687999 Cr\n0.500000 0.153506 0.414835 Cr\n0.500000 0.346494 0.914835 Cr\n0.000000 0.498759 0.187999 Cr\n0.000000 0.490173 0.921788 O\n0.000000 0.509827 0.078212 O\n0.500000 0.565290 0.443372 O\n0.500000 0.543076 0.657363 O\n0.500000 0.631630 0.164125 O\n0.000000 0.607995 0.255818 O\n0.500000 0.642231 0.002824 O\n0.500000 0.635878 0.790286 O\n0.000000 0.688580 0.355930 O\n0.000000 0.698231 0.580451 O\n0.000000 0.801769 0.080451 O\n0.000000 0.811420 0.855930 O\n0.500000 0.864122 0.290286 O\n0.500000 0.857769 0.502824 O\n0.000000 0.892005 0.755818 O\n0.500000 0.868370 0.664125 O\n0.500000 0.956924 0.157363 O\n0.500000 0.934710 0.943372 O\n0.000000 0.990173 0.578212 O\n0.000000 0.009827 0.421788 O\n0.500000 0.065290 0.056628 O\n0.500000 0.043076 0.842637 O\n0.500000 0.131630 0.335875 O\n0.000000 0.107995 0.244182 O\n0.500000 0.142231 0.497176 O\n0.500000 0.135878 0.709714 O\n0.000000 0.188580 0.144070 O\n0.000000 0.198231 0.919549 O\n0.000000 0.301769 0.419549 O\n0.000000 0.311420 0.644070 O\n0.500000 0.364122 0.209714 O\n0.500000 0.357769 0.997176 O\n0.000000 0.392005 0.744182 O\n0.500000 0.368370 0.835875 O\n0.500000 0.456924 0.342637 O\n0.500000 0.434710 0.556628 O\n",
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"volume": 671.0121856849144,
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"formula_full": "Li8 Ti8 Mn2 Cr8 O36",
"formula_reduced": "Li4Ti4MnCr4O18",
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"energy": -519.94208225,
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"updated_at": "2021-11-28T01:35:33.013000Z",
"spacegroup": 55
},
{
"id": "mp-768100",
"created_at": "2022-09-04T14:40:06.629206Z",
"structure_string": "Li8 Ti6 Mn8 Cr4 O36\n1.0\n2.935871 0.000000 0.000000\n0.000000 9.100500 0.000000\n0.000000 0.000000 25.288685\nLi Ti Mn Cr O\n8 6 8 4 36\ndirect\n0.000000 0.933097 0.995222 Li\n0.000000 0.949511 0.208664 Li\n0.000000 0.050489 0.708664 Li\n0.000000 0.066903 0.495222 Li\n0.000000 0.432442 0.497156 Li\n0.000000 0.443946 0.304303 Li\n0.000000 0.556054 0.804303 Li\n0.000000 0.567558 0.997156 Li\n0.000000 0.754649 0.104865 Ti\n0.000000 0.245351 0.604865 Ti\n0.000000 0.247157 0.393517 Ti\n0.500000 0.396706 0.695321 Ti\n0.500000 0.603294 0.195321 Ti\n0.000000 0.752843 0.893517 Ti\n0.000000 0.773894 0.313123 Mn\n0.500000 0.891499 0.586641 Mn\n0.500000 0.108501 0.086641 Mn\n0.000000 0.226106 0.813123 Mn\n0.000000 0.262219 0.189305 Mn\n0.500000 0.390402 0.912916 Mn\n0.500000 0.609598 0.412916 Mn\n0.000000 0.737781 0.689305 Mn\n0.000000 0.750068 0.499691 Cr\n0.500000 0.897011 0.805495 Cr\n0.500000 0.102989 0.305495 Cr\n0.000000 0.249932 0.999691 Cr\n0.000000 0.748703 0.420718 O\n0.000000 0.753173 0.578882 O\n0.500000 0.786383 0.941905 O\n0.500000 0.801887 0.161463 O\n0.500000 0.861357 0.661732 O\n0.000000 0.863885 0.755701 O\n0.500000 0.901288 0.508533 O\n0.500000 0.890210 0.284351 O\n0.000000 0.932736 0.859156 O\n0.000000 0.968985 0.087198 O\n0.000000 0.031015 0.587198 O\n0.000000 0.067264 0.359156 O\n0.500000 0.109790 0.784351 O\n0.500000 0.098712 0.008533 O\n0.000000 0.136115 0.255701 O\n0.500000 0.138643 0.161732 O\n0.500000 0.198113 0.661463 O\n0.500000 0.213617 0.441905 O\n0.000000 0.246827 0.078882 O\n0.000000 0.251297 0.920718 O\n0.500000 0.285479 0.558952 O\n0.500000 0.307190 0.339544 O\n0.500000 0.356012 0.838105 O\n0.000000 0.364465 0.742886 O\n0.500000 0.401349 0.990523 O\n0.500000 0.391966 0.210229 O\n0.000000 0.428753 0.642186 O\n0.000000 0.471585 0.411701 O\n0.000000 0.528415 0.911701 O\n0.000000 0.571247 0.142186 O\n0.500000 0.608034 0.710229 O\n0.500000 0.598651 0.490523 O\n0.000000 0.635535 0.242886 O\n0.500000 0.643988 0.338105 O\n0.500000 0.692810 0.839544 O\n0.500000 0.714521 0.058952 O\n",
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"elements": [
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"volume": 675.6604061271385,
"volume_molar": 6.562777534929668,
"formula_full": "Li8 Ti6 Mn8 Cr4 O36",
"formula_reduced": "Li4Ti3Mn4Cr2O18",
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},
{
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{
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{
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"structure_string": "Li8 Ti8 Mn8 Fe2 O36\n1.0\n2.963243 0.000000 0.000000\n0.000000 9.189320 0.000000\n0.000000 0.000000 25.174362\nLi Ti Mn Fe O\n8 8 8 2 36\ndirect\n0.000000 0.689272 0.998136 Li\n0.000000 0.706400 0.194519 Li\n0.000000 0.793600 0.694519 Li\n0.000000 0.810728 0.498136 Li\n0.000000 0.189272 0.501864 Li\n0.000000 0.206400 0.305481 Li\n0.000000 0.293600 0.805481 Li\n0.000000 0.310728 0.001864 Li\n0.000000 0.504811 0.103650 Ti\n0.500000 0.645289 0.804998 Ti\n0.500000 0.854711 0.304998 Ti\n0.000000 0.995189 0.603650 Ti\n0.000000 0.004811 0.396350 Ti\n0.500000 0.145289 0.695002 Ti\n0.500000 0.354711 0.195002 Ti\n0.000000 0.495189 0.896350 Ti\n0.000000 0.517837 0.314651 Mn\n0.500000 0.642886 0.587006 Mn\n0.500000 0.857114 0.087006 Mn\n0.000000 0.982163 0.814651 Mn\n0.000000 0.017837 0.185349 Mn\n0.500000 0.142886 0.912994 Mn\n0.500000 0.357114 0.412994 Mn\n0.000000 0.482163 0.685349 Mn\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.496733 0.419752 O\n0.000000 0.503267 0.580248 O\n0.500000 0.538698 0.941264 O\n0.500000 0.551087 0.161677 O\n0.500000 0.615742 0.662837 O\n0.000000 0.613154 0.757038 O\n0.500000 0.653633 0.508731 O\n0.500000 0.643265 0.291550 O\n0.000000 0.677255 0.857443 O\n0.000000 0.712460 0.088645 O\n0.000000 0.787540 0.588645 O\n0.000000 0.822745 0.357443 O\n0.500000 0.856735 0.791550 O\n0.500000 0.846367 0.008731 O\n0.000000 0.886846 0.257038 O\n0.500000 0.884258 0.162837 O\n0.500000 0.948913 0.661677 O\n0.500000 0.961302 0.441264 O\n0.000000 0.996733 0.080248 O\n0.000000 0.003267 0.919752 O\n0.500000 0.038698 0.558736 O\n0.500000 0.051087 0.338323 O\n0.500000 0.115742 0.837163 O\n0.000000 0.113154 0.742962 O\n0.500000 0.153633 0.991269 O\n0.500000 0.143265 0.208450 O\n0.000000 0.177255 0.642557 O\n0.000000 0.212460 0.411355 O\n0.000000 0.287540 0.911355 O\n0.000000 0.322745 0.142557 O\n0.500000 0.356735 0.708450 O\n0.500000 0.346367 0.491269 O\n0.000000 0.386846 0.242962 O\n0.500000 0.384258 0.337163 O\n0.500000 0.448913 0.838323 O\n0.500000 0.461302 0.058736 O\n",
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]
}