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{
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"results": [
{
"id": "mp-772543",
"created_at": "2022-09-04T14:40:15.923762Z",
"structure_string": "Li4 Ti3 Mn2 V3 O16\n1.0\n2.928094 5.100690 0.000000\n-2.928094 5.100690 0.000000\n0.000000 0.055596 9.776821\nLi Ti Mn V O\n4 3 2 3 16\ndirect\n0.328664 0.328664 0.894554 Li\n0.003420 0.003420 0.995473 Li\n0.001213 0.001213 0.498470 Li\n0.665810 0.665810 0.393299 Li\n0.661671 0.165139 0.218393 Ti\n0.165139 0.661671 0.218393 Ti\n0.831391 0.831391 0.720511 Ti\n0.329212 0.329212 0.495492 Mn\n0.667061 0.667061 0.992085 Mn\n0.169058 0.169058 0.207966 V\n0.345630 0.813587 0.711748 V\n0.813587 0.345630 0.711748 V\n0.676840 0.162607 0.604239 O\n0.482729 0.482729 0.330553 O\n0.337252 0.337252 0.103986 O\n0.000541 0.000541 0.314487 O\n0.999671 0.999671 0.811325 O\n0.162607 0.676840 0.604239 O\n0.481050 0.035425 0.330457 O\n0.035425 0.481050 0.330457 O\n0.843183 0.843183 0.104130 O\n0.155788 0.155788 0.609766 O\n0.958166 0.513302 0.831489 O\n0.513302 0.958166 0.831489 O\n0.667616 0.667616 0.601733 O\n0.847131 0.322320 0.104783 O\n0.512405 0.512405 0.830625 O\n0.322320 0.847131 0.104783 O\n",
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"density_atomic": 0.09587743954387085,
"volume": 292.0395051558295,
"volume_molar": 6.281082169746968,
"formula_full": "Li4 Ti3 Mn2 V3 O16",
"formula_reduced": "Li4Ti3Mn2V3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -231.76878151,
"energy_per_atom": -8.2774564825,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.792000Z",
"spacegroup": 8
},
{
"id": "mp-770420",
"created_at": "2022-09-04T14:43:04.980553Z",
"structure_string": "Li4 Ti3 Mn3 V2 O16\n1.0\n2.989779 5.124780 0.000000\n-2.989779 5.124780 0.000000\n0.000000 0.215743 9.639576\nLi Ti Mn V O\n4 3 3 2 16\ndirect\n0.331319 0.331319 0.894883 Li\n0.002090 0.002090 0.992373 Li\n0.002594 0.002594 0.496086 Li\n0.668251 0.668251 0.396439 Li\n0.165918 0.664295 0.215496 Ti\n0.664295 0.165918 0.215496 Ti\n0.827701 0.827701 0.718128 Ti\n0.169486 0.169486 0.211104 Mn\n0.340479 0.819415 0.713111 Mn\n0.819415 0.340479 0.713111 Mn\n0.329661 0.329661 0.490685 V\n0.658786 0.658786 0.984636 V\n0.160790 0.670945 0.597355 O\n0.481260 0.481260 0.337035 O\n0.333589 0.333589 0.107890 O\n0.004035 0.004035 0.309164 O\n0.001770 0.001770 0.803277 O\n0.670945 0.160790 0.597355 O\n0.043602 0.494239 0.344790 O\n0.494239 0.043602 0.344790 O\n0.838342 0.838342 0.109579 O\n0.178063 0.178063 0.582650 O\n0.525394 0.956699 0.838398 O\n0.956699 0.525394 0.838398 O\n0.666265 0.666265 0.608422 O\n0.329180 0.822713 0.098158 O\n0.512205 0.512205 0.850905 O\n0.822713 0.329180 0.098158 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-Ti-V",
"density": 3.901568186207647,
"density_atomic": 0.09478853047998731,
"volume": 295.3943885216328,
"volume_molar": 6.353237812112146,
"formula_full": "Li4 Ti3 Mn3 V2 O16",
"formula_reduced": "Li4Ti3Mn3V2O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -230.37868238,
"energy_per_atom": -8.227810085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -210.98268238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.233000Z",
"spacegroup": 8
},
{
"id": "mp-773707",
"created_at": "2022-09-04T14:46:33.241254Z",
"structure_string": "Li4 Ti3 Mn2 V3 O16\n1.0\n5.944957 0.000000 0.000000\n-2.970938 5.158849 0.000000\n-0.025617 -0.086085 9.934455\nLi Ti Mn V O\n4 3 2 3 16\ndirect\n0.667784 0.328553 0.106835 Li\n0.997214 0.002860 0.002659 Li\n0.995753 0.998039 0.501313 Li\n0.331863 0.664438 0.606811 Li\n0.338379 0.165621 0.781171 Ti\n0.832634 0.662468 0.783357 Ti\n0.172600 0.829723 0.281351 Ti\n0.671804 0.336688 0.503196 Mn\n0.338100 0.673206 0.003460 Mn\n0.834694 0.170860 0.788735 V\n0.663063 0.822408 0.285371 V\n0.167093 0.331561 0.288042 V\n0.310219 0.167315 0.391645 O\n0.511365 0.481762 0.675757 O\n0.661911 0.336951 0.894599 O\n0.999709 0.000860 0.684826 O\n0.001703 0.996456 0.185687 O\n0.849980 0.688051 0.392488 O\n0.522133 0.035750 0.676868 O\n0.966537 0.488352 0.672978 O\n0.155505 0.848703 0.892313 O\n0.834806 0.143444 0.389087 O\n0.037065 0.503713 0.176349 O\n0.476657 0.967234 0.172949 O\n0.332264 0.669025 0.395226 O\n0.142753 0.312142 0.891364 O\n0.497713 0.527024 0.175350 O\n0.688400 0.846491 0.892368 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-Ti-V",
"density": 3.760865887505744,
"density_atomic": 0.09189935230216968,
"volume": 304.6811462602543,
"volume_molar": 6.55297410606214,
"formula_full": "Li4 Ti3 Mn2 V3 O16",
"formula_reduced": "Li4Ti3Mn2V3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -232.72636354,
"energy_per_atom": -8.311655840714286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -213.29836354,
"band_gap": 0.9531,
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"is_magnetic": true,
"total_magnetization": 12.9994546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.912000Z",
"spacegroup": 1
},
{
"id": "mp-766883",
"created_at": "2022-09-04T14:48:29.782846Z",
"structure_string": "Li8 Ti8 Mn8 V2 O36\n1.0\n2.911150 0.000000 0.000000\n0.000000 9.139612 0.000000\n0.000000 0.000000 26.536028\nLi Ti Mn V O\n8 8 8 2 36\ndirect\n0.000000 0.191065 0.985919 Li\n0.000000 0.201485 0.178781 Li\n0.000000 0.298515 0.678781 Li\n0.000000 0.308935 0.485919 Li\n0.000000 0.691065 0.514081 Li\n0.000000 0.701485 0.321219 Li\n0.000000 0.798515 0.821219 Li\n0.000000 0.808935 0.014081 Li\n0.000000 0.989966 0.102009 Ti\n0.500000 0.151806 0.807999 Ti\n0.500000 0.348194 0.307999 Ti\n0.000000 0.510034 0.602009 Ti\n0.000000 0.489966 0.397991 Ti\n0.500000 0.651806 0.692001 Ti\n0.500000 0.848194 0.192001 Ti\n0.000000 0.010034 0.897991 Ti\n0.000000 0.004157 0.308888 Mn\n0.500000 0.155842 0.586420 Mn\n0.500000 0.344158 0.086420 Mn\n0.000000 0.495843 0.808888 Mn\n0.000000 0.504157 0.191112 Mn\n0.500000 0.655842 0.913580 Mn\n0.500000 0.844158 0.413580 Mn\n0.000000 0.995843 0.691112 Mn\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.980597 0.426102 O\n0.000000 0.019403 0.573898 O\n0.500000 0.062387 0.941925 O\n0.500000 0.043682 0.154790 O\n0.500000 0.125403 0.668275 O\n0.000000 0.103982 0.764063 O\n0.500000 0.146758 0.497913 O\n0.500000 0.138194 0.293644 O\n0.000000 0.186882 0.858769 O\n0.000000 0.200747 0.085734 O\n0.000000 0.299253 0.585734 O\n0.000000 0.313118 0.358769 O\n0.500000 0.361806 0.793644 O\n0.500000 0.353242 0.997913 O\n0.000000 0.396018 0.264063 O\n0.500000 0.374597 0.168275 O\n0.500000 0.456318 0.654790 O\n0.500000 0.437613 0.441925 O\n0.000000 0.480597 0.073898 O\n0.000000 0.519403 0.926102 O\n0.500000 0.562387 0.558075 O\n0.500000 0.543682 0.345210 O\n0.500000 0.625403 0.831725 O\n0.000000 0.603982 0.735937 O\n0.500000 0.646758 0.002087 O\n0.500000 0.638194 0.206356 O\n0.000000 0.686882 0.641231 O\n0.000000 0.700747 0.414266 O\n0.000000 0.799253 0.914266 O\n0.000000 0.813118 0.141231 O\n0.500000 0.861806 0.706356 O\n0.500000 0.853242 0.502087 O\n0.000000 0.896018 0.235937 O\n0.500000 0.874597 0.331725 O\n0.500000 0.956318 0.845210 O\n0.500000 0.937613 0.058075 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
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"Ti",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-Ti-V",
"density": 3.6591727447697666,
"density_atomic": 0.0878139332667094,
"volume": 706.0382981786381,
"volume_molar": 6.857841957391307,
"formula_full": "Li8 Ti8 Mn8 V2 O36",
"formula_reduced": "Li4Ti4Mn4VO18",
"formula_anonymous": "AB4C4D4E18",
"energy": -513.13263052,
"energy_per_atom": -8.276332750322581,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.4872000000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.610000Z",
"spacegroup": 55
},
{
"id": "mp-770623",
"created_at": "2022-09-04T14:39:48.668765Z",
"structure_string": "Li4 Ti2 Mn3 V3 O16\n1.0\n-5.884006 0.000000 0.000000\n2.922101 5.258612 0.000000\n-0.055651 -0.506798 -9.601166\nLi Ti Mn V O\n4 2 3 3 16\ndirect\n0.346785 0.687243 0.099000 Li\n0.994830 0.993664 0.009551 Li\n0.999265 0.997733 0.507937 Li\n0.663260 0.327175 0.598978 Li\n0.342317 0.681535 0.501742 Ti\n0.653076 0.323630 0.004117 Ti\n0.164939 0.332996 0.793433 Mn\n0.342749 0.181090 0.289690 Mn\n0.834338 0.175848 0.291159 Mn\n0.155246 0.805656 0.779504 V\n0.651651 0.809220 0.780865 V\n0.836578 0.656324 0.273198 V\n0.158179 0.811149 0.406530 O\n0.477391 0.954700 0.658704 O\n0.348272 0.700613 0.896657 O\n0.989707 0.978483 0.695163 O\n0.997804 0.996886 0.199831 O\n0.656328 0.809830 0.405221 O\n0.036660 0.534728 0.655532 O\n0.499824 0.536667 0.656829 O\n0.829832 0.659852 0.896106 O\n0.163035 0.326724 0.411210 O\n0.536714 0.503142 0.149265 O\n0.971429 0.509361 0.153837 O\n0.676007 0.353578 0.390781 O\n0.333066 0.147565 0.911308 O\n0.528549 0.057379 0.163473 O\n0.811866 0.147229 0.912542 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ti",
"Mn",
"V",
"O"
],
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"density": 3.896662653507964,
"density_atomic": 0.09425183575753107,
"volume": 297.0764418003678,
"volume_molar": 6.389414817863437,
"formula_full": "Li4 Ti2 Mn3 V3 O16",
"formula_reduced": "Li4Ti2Mn3V3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -228.97228707,
"energy_per_atom": -8.177581681071429,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.436000Z",
"spacegroup": 1
},
{
"id": "mp-755149",
"created_at": "2022-09-04T14:42:49.926634Z",
"structure_string": "Li8 Ti2 Mn2 W4 O24\n1.0\n0.000095 2.898801 -4.209461\n5.960159 6.082366 4.182895\n4.819073 -6.118007 -4.207588\nLi Ti Mn W O\n8 2 2 4 24\ndirect\n0.000975 0.430108 0.140669 Li\n0.000980 0.930138 0.640700 Li\n0.499369 0.932923 0.147367 Li\n0.499372 0.432912 0.647382 Li\n0.999957 0.173624 0.392982 Li\n0.999954 0.673621 0.892985 Li\n0.500227 0.679467 0.391277 Li\n0.500202 0.179495 0.891243 Li\n0.002530 0.014320 0.005207 Ti\n0.002501 0.514308 0.505193 Ti\n0.498705 0.500544 0.000089 Mn\n0.498828 0.000509 0.500082 Mn\n0.001107 0.752072 0.247030 W\n0.001091 0.252060 0.747021 W\n0.498948 0.755824 0.756054 W\n0.498974 0.255822 0.256029 W\n0.299973 0.611177 0.179964 O\n0.299825 0.111058 0.679903 O\n0.119820 0.861704 0.117142 O\n0.119831 0.361702 0.617144 O\n0.319643 0.112539 0.064155 O\n0.319568 0.612551 0.564173 O\n0.198874 0.862774 0.430973 O\n0.198881 0.362776 0.930968 O\n0.805447 0.117016 0.183603 O\n0.805427 0.617003 0.683596 O\n0.381701 0.111771 0.366124 O\n0.381539 0.611800 0.866121 O\n0.617053 0.365481 0.119068 O\n0.617008 0.865486 0.619116 O\n0.184568 0.361386 0.310418 O\n0.184559 0.861388 0.810419 O\n0.807926 0.616367 0.065403 O\n0.807806 0.116448 0.565343 O\n0.691887 0.364746 0.433265 O\n0.691890 0.864738 0.933267 O\n0.882859 0.616346 0.368215 O\n0.882893 0.116393 0.868252 O\n0.688645 0.866607 0.316628 O\n0.688657 0.366598 0.816628 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-Ti-W",
"density": 5.618373970818895,
"density_atomic": 0.09803705513184019,
"volume": 408.0089915614868,
"volume_molar": 6.142718946322314,
"formula_full": "Li8 Ti2 Mn2 W4 O24",
"formula_reduced": "Li4TiMn(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -316.58591219000004,
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"energy_uncorrected": -279.00991219,
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"updated_at": "2021-11-28T01:35:52.810000Z",
"spacegroup": 1
},
{
"id": "mp-756380",
"created_at": "2022-09-04T14:46:06.223011Z",
"structure_string": "Li4 Ti3 Mn3 W2 O16\n1.0\n6.150696 0.046955 -0.083196\n-3.034336 5.223477 -0.012796\n-0.132154 -0.099839 9.867682\nLi Ti Mn W O\n4 3 3 2 16\ndirect\n0.312830 0.657896 0.905222 Li\n0.003343 0.001160 0.984455 Li\n0.021066 0.009713 0.492603 Li\n0.651328 0.328174 0.408995 Li\n0.191867 0.852479 0.214665 Ti\n0.169145 0.341149 0.217253 Ti\n0.344862 0.189796 0.722925 Ti\n0.664519 0.825300 0.208334 Mn\n0.845702 0.659974 0.705114 Mn\n0.831942 0.170063 0.708328 Mn\n0.340965 0.671232 0.488678 W\n0.681315 0.340133 0.984692 W\n0.181448 0.835150 0.589143 O\n0.046756 0.521032 0.340349 O\n0.301080 0.651053 0.109876 O\n0.020404 0.006683 0.304045 O\n0.023828 0.010227 0.799004 O\n0.187654 0.347234 0.596249 O\n0.459076 0.962718 0.341312 O\n0.454003 0.494540 0.340468 O\n0.332269 0.163125 0.107235 O\n0.664254 0.829736 0.569054 O\n0.497810 0.467725 0.853818 O\n0.496444 0.040530 0.860493 O\n0.623148 0.308162 0.608061 O\n0.846274 0.658142 0.093262 O\n0.953962 0.474910 0.857490 O\n0.852711 0.182261 0.096716 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Mn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-Ti-W",
"density": 5.006737149425153,
"density_atomic": 0.08795500686805184,
"volume": 318.3445831799545,
"volume_molar": 6.846842464618622,
"formula_full": "Li4 Ti3 Mn3 W2 O16",
"formula_reduced": "Li4Ti3Mn3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -236.38079834,
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"energy_uncorrected": -211.50879834,
"band_gap": 0.2381999999999999,
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"updated_at": "2021-11-28T01:37:26.204000Z",
"spacegroup": 1
},
{
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{
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}