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{
"id": "mp-753105",
"created_at": "2022-09-04T14:40:08.823481Z",
"structure_string": "Li2 Mn5 O10\n1.0\n5.067914 0.000000 0.000000\n0.889948 5.115492 0.000000\n2.312305 1.780412 7.061843\nLi Mn O\n2 5 10\ndirect\n0.238061 0.493008 0.570104 Li\n0.761939 0.506992 0.429896 Li\n0.110251 0.998290 0.309189 Mn\n0.000000 0.500000 0.000000 Mn\n0.689816 0.009605 0.110254 Mn\n0.310184 0.990395 0.889746 Mn\n0.889749 0.001710 0.690811 Mn\n0.041604 0.792097 0.138294 O\n0.090176 0.225656 0.470457 O\n0.341782 0.205032 0.062145 O\n0.206144 0.767022 0.767706 O\n0.459118 0.797279 0.323027 O\n0.540882 0.202721 0.676973 O\n0.793856 0.232978 0.232294 O\n0.658218 0.794968 0.937855 O\n0.909824 0.774344 0.529543 O\n0.958396 0.207903 0.861706 O\n",
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"elements": [
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"density": 4.068562231114498,
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"volume": 183.07738661914144,
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"formula_full": "Li2 Mn5 O10",
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"updated_at": "2021-11-28T01:34:50.948000Z",
"spacegroup": 2
},
{
"id": "mp-753106",
"created_at": "2022-09-04T14:45:29.220833Z",
"structure_string": "Li4 Fe3 Co5 O16\n1.0\n2.931070 0.000000 0.000000\n0.000000 5.160830 0.000000\n0.000000 1.330951 19.136738\nLi Fe Co O\n4 3 5 16\ndirect\n0.000000 0.249794 0.746487 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.750206 0.253513 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.876464 0.871289 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.123536 0.128711 Fe\n0.500000 0.252615 0.254341 Co\n0.000000 0.374582 0.377186 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.625418 0.622814 Co\n0.500000 0.747385 0.745659 Co\n0.500000 0.279272 0.064125 O\n0.000000 0.399467 0.201596 O\n0.000000 0.354056 0.553293 O\n0.000000 0.600533 0.798404 O\n0.500000 0.523853 0.313986 O\n0.500000 0.476147 0.686014 O\n0.500000 0.720728 0.935875 O\n0.000000 0.645944 0.446707 O\n0.000000 0.841307 0.058401 O\n0.500000 0.774326 0.558693 O\n0.500000 0.021165 0.805394 O\n0.500000 0.978835 0.194606 O\n0.000000 0.893758 0.692042 O\n0.000000 0.158693 0.941599 O\n0.000000 0.106242 0.307958 O\n0.500000 0.225674 0.441307 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.279059153673036,
"density_atomic": 0.09672625570602543,
"volume": 289.4767278607248,
"volume_molar": 6.225962864005352,
"formula_full": "Li4 Fe3 Co5 O16",
"formula_reduced": "Li4Fe3Co5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -190.57522277,
"energy_per_atom": -6.806257956071429,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:57.863000Z",
"spacegroup": 10
},
{
"id": "mp-753107",
"created_at": "2022-09-04T14:44:18.251899Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.727812 0.000000 0.000000\n0.189226 5.720052 0.000000\n0.084078 0.562340 7.903639\nMn O F\n6 5 7\ndirect\n0.472251 0.491455 0.985279 Mn\n0.539642 0.159366 0.347196 Mn\n0.499849 0.833241 0.668670 Mn\n0.011964 0.671887 0.308459 Mn\n0.973236 0.339288 0.681305 Mn\n0.987422 0.004605 0.012350 Mn\n0.813788 0.957831 0.233595 O\n0.797476 0.293824 0.912298 O\n0.691309 0.119925 0.575490 O\n0.314422 0.545665 0.759100 O\n0.195395 0.711011 0.091681 O\n0.806507 0.634368 0.534389 F\n0.709875 0.798487 0.882221 F\n0.679390 0.471472 0.217882 F\n0.299187 0.864775 0.448007 F\n0.312515 0.193732 0.125196 F\n0.195172 0.371795 0.424975 F\n0.200600 0.037272 0.791905 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
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],
"chemical_system": "F-Mn-O",
"density": 4.215536899599083,
"density_atomic": 0.08421418189255803,
"volume": 213.740721520809,
"volume_molar": 7.150981728568183,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.59333598,
"energy_per_atom": -7.588518665555556,
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"updated_at": "2021-11-28T01:36:29.757000Z",
"spacegroup": 1
},
{
"id": "mp-753108",
"created_at": "2022-09-04T14:42:43.600291Z",
"structure_string": "Yb4 Ti2 O10\n1.0\n-0.001503 5.217994 -0.003911\n-6.036758 2.609748 0.101966\n-3.119067 -0.005594 6.900668\nYb Ti O\n4 2 10\ndirect\n0.630179 0.721779 0.770278 Yb\n0.647667 0.721637 0.269579 Yb\n0.353399 0.276152 0.729521 Yb\n0.368241 0.276313 0.230965 Yb\n0.996615 0.003290 0.501766 Ti\n0.995563 0.008609 0.002423 Ti\n0.734018 0.873797 0.967015 O\n0.392977 0.876102 0.465196 O\n0.030067 0.670810 0.622719 O\n0.697918 0.328741 0.876013 O\n0.300364 0.672318 0.115080 O\n0.977563 0.327213 0.385008 O\n0.605377 0.121367 0.535013 O\n0.143620 0.997779 0.752542 O\n0.276706 0.119189 0.036149 O\n0.858735 0.997749 0.252789 O\n",
"nsites": 16,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Ti-Yb",
"density": 7.298857761294507,
"density_atomic": 0.0741939956466145,
"volume": 215.6508739090949,
"volume_molar": 8.116749485609882,
"formula_full": "Yb4 Ti2 O10",
"formula_reduced": "Yb2TiO5",
"formula_anonymous": "AB2C5",
"energy": -120.32456856,
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"updated_at": "2021-11-28T01:36:00.677000Z",
"spacegroup": 9
},
{
"id": "mp-753109",
"created_at": "2022-09-04T14:47:29.367635Z",
"structure_string": "Li4 Fe2 Si1 O7\n1.0\n4.983478 0.000000 0.000000\n-1.031858 4.931717 0.000000\n-0.932188 -0.684417 4.987625\nLi Fe Si O\n4 2 1 7\ndirect\n0.074981 0.651251 0.794281 Li\n0.358357 0.245469 0.949973 Li\n0.641643 0.754531 0.050027 Li\n0.925019 0.348749 0.205719 Li\n0.199266 0.918009 0.341107 Fe\n0.800734 0.081991 0.658893 Fe\n0.500000 0.500000 0.500000 Si\n0.305938 0.581507 0.194123 O\n0.000000 0.000000 0.000000 O\n0.168723 0.276226 0.560912 O\n0.436996 0.801818 0.676656 O\n0.563004 0.198182 0.323344 O\n0.831277 0.723774 0.439088 O\n0.694062 0.418493 0.805877 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.786703234052167,
"density_atomic": 0.1142098470553306,
"volume": 122.58137420687989,
"volume_molar": 5.272873500200458,
"formula_full": "Li4 Fe2 Si1 O7",
"formula_reduced": "Li4Fe2SiO7",
"formula_anonymous": "AB2C4D7",
"energy": -96.47829445,
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"updated_at": "2021-11-28T01:38:10.361000Z",
"spacegroup": 2
},
{
"id": "mp-753110",
"created_at": "2022-09-04T14:48:07.383969Z",
"structure_string": "Li4 Ti2 Co4 O12\n1.0\n2.573934 -4.427883 0.000000\n2.573934 4.427883 0.000000\n0.000000 0.000000 10.045624\nLi Ti Co O\n4 2 4 12\ndirect\n0.158344 0.658344 0.750000 Li\n0.341656 0.841656 0.250000 Li\n0.658344 0.158344 0.750000 Li\n0.841656 0.341656 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.336837 0.663163 0.000000 Co\n0.836837 0.163163 0.500000 Co\n0.163163 0.836837 0.500000 Co\n0.663163 0.336837 0.000000 Co\n0.177717 0.177717 0.598904 O\n0.322283 0.322283 0.098904 O\n0.677717 0.677717 0.901096 O\n0.989906 0.327406 0.892191 O\n0.822283 0.822283 0.401096 O\n0.172594 0.510094 0.392191 O\n0.489906 0.827406 0.607809 O\n0.672594 0.010094 0.107809 O\n0.010094 0.672594 0.107809 O\n0.327406 0.989906 0.892191 O\n0.510094 0.172594 0.392191 O\n0.827406 0.489906 0.607809 O\n",
"nsites": 22,
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"elements": [
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"Ti",
"Co",
"O"
],
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"density": 3.997389127312157,
"density_atomic": 0.09607761702079246,
"volume": 228.98153266268992,
"volume_molar": 6.267995550614801,
"formula_full": "Li4 Ti2 Co4 O12",
"formula_reduced": "Li2Ti(CoO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -157.7543394,
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"updated_at": "2021-11-28T01:38:28.835000Z",
"spacegroup": 64
},
{
"id": "mp-753111",
"created_at": "2022-09-04T14:42:04.529327Z",
"structure_string": "Li7 Fe3 Si2 O12\n1.0\n4.313051 2.490414 0.000000\n-4.313051 2.490414 0.000000\n0.000000 1.657558 9.720923\nLi Fe Si O\n7 3 2 12\ndirect\n0.747168 0.747168 0.743397 Li\n0.909241 0.581248 0.256608 Li\n0.500000 0.500000 0.500000 Li\n0.418752 0.090759 0.743392 Li\n0.252832 0.252832 0.256603 Li\n0.581248 0.909241 0.256608 Li\n0.090759 0.418752 0.743392 Li\n0.000000 0.000000 0.000000 Fe\n0.667119 0.332881 0.000000 Fe\n0.332881 0.667119 0.000000 Fe\n0.833304 0.166696 0.500000 Si\n0.166696 0.833304 0.500000 Si\n0.908353 0.908353 0.397614 O\n0.840209 0.465852 0.602414 O\n0.038904 0.706091 0.881438 O\n0.625837 0.625837 0.121336 O\n0.961096 0.293909 0.118562 O\n0.534148 0.159791 0.397586 O\n0.374163 0.374163 0.878664 O\n0.091647 0.091647 0.602386 O\n0.706091 0.038904 0.881438 O\n0.465852 0.840209 0.602414 O\n0.293909 0.961096 0.118562 O\n0.159791 0.534148 0.397586 O\n",
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"volume": 208.83036201780305,
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"formula_full": "Li7 Fe3 Si2 O12",
"formula_reduced": "Li7Fe3(SiO6)2",
"formula_anonymous": "A2B3C7D12",
"energy": -165.04447545,
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"updated_at": "2021-11-28T01:35:39.318000Z",
"spacegroup": 12
},
{
"id": "mp-753112",
"created_at": "2022-09-04T14:44:07.734923Z",
"structure_string": "Li2 Mn6 O12\n1.0\n2.517915 4.477368 0.000000\n-2.517915 4.477368 0.000000\n0.000000 3.540622 10.167300\nLi Mn O\n2 6 12\ndirect\n0.250420 0.401213 0.243531 Li\n0.401213 0.250420 0.743531 Li\n0.328441 0.178666 0.007279 Mn\n0.178666 0.328441 0.507279 Mn\n0.001116 0.842828 0.997324 Mn\n0.515095 0.669224 0.493118 Mn\n0.842828 0.001116 0.497324 Mn\n0.669224 0.515095 0.993118 Mn\n0.991155 0.478117 0.107480 O\n0.796183 0.292921 0.594957 O\n0.210589 0.053613 0.403559 O\n0.053613 0.210589 0.903559 O\n0.624590 0.147154 0.095452 O\n0.336646 0.540785 0.895379 O\n0.478117 0.991155 0.607480 O\n0.540785 0.336646 0.395379 O\n0.894778 0.697791 0.404157 O\n0.697791 0.894778 0.904157 O\n0.292921 0.796183 0.094957 O\n0.147154 0.624590 0.595452 O\n",
"nsites": 20,
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"elements": [
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"volume": 229.2447982375671,
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"formula_full": "Li2 Mn6 O12",
"formula_reduced": "LiMn3O6",
"formula_anonymous": "AB3C6",
"energy": -157.04952544,
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"updated_at": "2021-11-28T01:36:25.766000Z",
"spacegroup": 9
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{
"id": "mp-753113",
"created_at": "2022-09-04T14:47:17.183507Z",
"structure_string": "Li4 V1 F7\n1.0\n0.000000 4.232296 4.232296\n4.232296 0.000000 4.232296\n4.232296 4.232296 0.000000\nLi V F\n4 1 7\ndirect\n0.373941 0.373941 0.373941 Li\n0.373941 0.373941 0.878178 Li\n0.373941 0.878178 0.373941 Li\n0.878178 0.373941 0.373941 Li\n0.000000 0.000000 0.000000 V\n0.236309 0.236309 0.763691 F\n0.236309 0.763691 0.236309 F\n0.763691 0.236309 0.236309 F\n0.763691 0.763691 0.236309 F\n0.250000 0.250000 0.250000 F\n0.236309 0.763691 0.763691 F\n0.763691 0.236309 0.763691 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.3184632188152405,
"density_atomic": 0.07914493896930172,
"volume": 151.6205604082213,
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"formula_full": "Li4 V1 F7",
"formula_reduced": "Li4VF7",
"formula_anonymous": "AB4C7",
"energy": -68.41106657,
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"updated_at": "2021-11-28T01:38:02.522000Z",
"spacegroup": 216
},
{
"id": "mp-753114",
"created_at": "2022-09-04T14:43:17.119955Z",
"structure_string": "Li3 Nb1 Fe3 O8\n1.0\n-3.480939 -4.184263 -2.565180\n5.289453 1.557997 -2.570484\n5.293810 -1.586455 2.562307\nLi Nb Fe O\n3 1 3 8\ndirect\n0.000004 0.499998 0.000004 Li\n0.000005 0.000003 0.499999 Li\n0.500003 0.500001 0.500005 Li\n0.999994 0.999994 0.999997 Nb\n0.499995 0.499993 0.999998 Fe\n0.499996 0.000005 0.499991 Fe\n0.000005 0.500003 0.500003 Fe\n0.743615 0.267023 0.269522 O\n0.238296 0.239592 0.237573 O\n0.765323 0.752332 0.243237 O\n0.767493 0.245434 0.750880 O\n0.232509 0.754567 0.249123 O\n0.234673 0.247668 0.756763 O\n0.761704 0.760406 0.762425 O\n0.256389 0.732980 0.730480 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density": 4.338840932031007,
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"volume": 156.62973859062214,
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"formula_full": "Li3 Nb1 Fe3 O8",
"formula_reduced": "Li3NbFe3O8",
"formula_anonymous": "AB3C3D8",
"energy": -112.35889308,
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"updated_at": "2021-11-28T01:36:04.737000Z",
"spacegroup": 12
},
{
"id": "mp-753115",
"created_at": "2022-09-04T14:46:01.488603Z",
"structure_string": "Li4 Mn4 F16\n1.0\n9.832598 0.000000 0.000000\n0.000000 4.709624 0.000000\n0.000000 4.446380 6.374565\nLi Mn F\n4 4 16\ndirect\n0.716255 0.694181 0.268538 Li\n0.216255 0.305819 0.231462 Li\n0.783745 0.694181 0.768538 Li\n0.283745 0.305819 0.731462 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.155977 0.777225 0.002392 F\n0.343987 0.302538 0.975801 F\n0.911932 0.527864 0.271516 F\n0.411932 0.472136 0.228484 F\n0.574467 0.986454 0.274306 F\n0.074467 0.013546 0.225694 F\n0.655977 0.222775 0.497608 F\n0.156013 0.302538 0.475801 F\n0.843987 0.697462 0.524199 F\n0.344023 0.777225 0.502392 F\n0.925533 0.986454 0.774306 F\n0.425533 0.013546 0.725694 F\n0.588068 0.527864 0.771516 F\n0.088068 0.472136 0.728484 F\n0.656013 0.697462 0.024199 F\n0.844023 0.222775 0.997608 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.102288357254469,
"density_atomic": 0.08130292461201175,
"volume": 295.19233304990144,
"volume_molar": 7.407040753747111,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -144.48630262,
"energy_per_atom": -6.020262609166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.42230262,
"band_gap": 2.0742000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0012913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.715000Z",
"spacegroup": 14
},
{
"id": "mp-753116",
"created_at": "2022-09-04T14:42:26.943207Z",
"structure_string": "Co5 Sb1 O12\n1.0\n2.499117 4.341075 -0.003107\n-2.510630 4.335243 -0.001553\n-0.002618 -0.004547 9.618886\nCo Sb O\n5 1 12\ndirect\n0.166650 0.666700 0.500000 Co\n0.666655 0.666689 0.000000 Co\n0.333345 0.333311 0.000000 Co\n0.833350 0.333300 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Sb\n0.000273 0.650060 0.101740 O\n0.349668 0.650060 0.898260 O\n0.166680 0.332798 0.405413 O\n0.499478 0.667202 0.405413 O\n0.500522 0.332798 0.594587 O\n0.166089 0.000000 0.595102 O\n0.833320 0.667202 0.594587 O\n0.650332 0.349940 0.101740 O\n0.350264 0.000000 0.101845 O\n0.999727 0.349940 0.898260 O\n0.649736 0.000000 0.898155 O\n0.833911 0.000000 0.404898 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb",
"density": 4.832870341571991,
"density_atomic": 0.08610451882800707,
"volume": 209.04826186828618,
"volume_molar": 6.993989214467556,
"formula_full": "Co5 Sb1 O12",
"formula_reduced": "Co5SbO12",
"formula_anonymous": "AB5C12",
"energy": -120.66496345,
"energy_per_atom": -6.703609080555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.23096345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.356000Z",
"spacegroup": 12
}
]
}