HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=155",
"results": [
{
"id": "mp-1175562",
"created_at": "2022-09-04T14:46:55.288381Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.117764 0.000000 0.000000\n-0.052575 5.801062 0.000000\n-1.731133 -2.700649 9.539168\nLi Mn Co O\n9 2 5 16\ndirect\n0.499038 0.735143 0.005208 Li\n0.247304 0.372433 0.755712 Li\n0.505370 0.263553 0.003217 Li\n0.242966 0.885765 0.751357 Li\n0.754699 0.121596 0.247923 Li\n0.754192 0.620272 0.247615 Li\n0.000690 0.496066 0.493854 Li\n0.000390 0.995675 0.495150 Li\n0.000886 0.491217 0.998728 Li\n0.002683 0.000615 0.996985 Mn\n0.753053 0.627509 0.754805 Mn\n0.496175 0.256000 0.498285 Co\n0.236688 0.862372 0.243759 Co\n0.751344 0.133050 0.753639 Co\n0.498860 0.757919 0.499743 Co\n0.242796 0.373335 0.242462 Co\n0.347963 0.053124 0.113717 O\n0.094314 0.699719 0.873981 O\n0.378934 0.556140 0.136767 O\n0.096134 0.174659 0.874377 O\n0.615817 0.436026 0.385614 O\n0.602513 0.934925 0.377875 O\n0.853541 0.827919 0.637794 O\n0.861705 0.329773 0.641683 O\n0.633327 0.435573 0.861507 O\n0.405451 0.075434 0.626058 O\n0.653602 0.934421 0.870704 O\n0.402802 0.577844 0.628214 O\n0.902352 0.820703 0.123580 O\n0.888391 0.285163 0.116481 O\n0.142003 0.186629 0.370621 O\n0.134013 0.679430 0.372586 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.239259627901292,
"density_atomic": 0.112993046646086,
"volume": 283.20326736767794,
"volume_molar": 5.329656061812723,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.39754214,
"energy_per_atom": -6.543673191875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.87954214,
"band_gap": 1.3083999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.596000Z",
"spacegroup": 1
},
{
"id": "mp-777044",
"created_at": "2022-09-04T14:45:16.681913Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n-5.059171 0.000000 0.000000\n-0.040288 -8.722200 0.000000\n1.730946 2.744165 19.253744\nLi Ti Cr O\n32 3 13 48\ndirect\n0.993725 0.169354 0.249528 Li\n0.877002 0.375072 0.374393 Li\n0.748444 0.251124 0.000756 Li\n0.743365 0.920586 0.000275 Li\n0.993500 0.170222 0.749979 Li\n0.757351 0.578941 0.500572 Li\n0.876542 0.374926 0.874613 Li\n0.743514 0.250246 0.500748 Li\n0.744925 0.921394 0.500623 Li\n0.624600 0.126527 0.125004 Li\n0.755569 0.580083 0.000399 Li\n0.506331 0.330981 0.250291 Li\n0.624444 0.125556 0.625019 Li\n0.495117 0.001476 0.250343 Li\n0.494991 0.669616 0.249448 Li\n0.510227 0.333707 0.750886 Li\n0.375757 0.875757 0.375063 Li\n0.499846 0.000084 0.750082 Li\n0.256049 0.748281 0.999619 Li\n0.489654 0.666318 0.749397 Li\n0.242165 0.421101 0.000270 Li\n0.375666 0.874404 0.875107 Li\n0.262210 0.080823 0.499543 Li\n0.248366 0.750698 0.499291 Li\n0.124702 0.623471 0.124897 Li\n0.242137 0.417909 0.499519 Li\n0.007498 0.830227 0.250149 Li\n0.254697 0.079716 0.999954 Li\n0.123600 0.625152 0.625366 Li\n0.001593 0.498440 0.249572 Li\n0.006755 0.829882 0.750186 Li\n0.000375 0.499987 0.750121 Li\n0.877843 0.039377 0.376475 Ti\n0.874066 0.712269 0.876599 Ti\n0.126084 0.287815 0.623567 Ti\n0.871451 0.702780 0.374409 Cr\n0.873680 0.047200 0.875180 Cr\n0.628844 0.797399 0.125819 Cr\n0.620050 0.461037 0.124872 Cr\n0.629406 0.797364 0.626116 Cr\n0.620308 0.461106 0.625043 Cr\n0.371877 0.547286 0.373990 Cr\n0.377913 0.211505 0.374858 Cr\n0.379778 0.538869 0.875128 Cr\n0.370579 0.202647 0.874100 Cr\n0.125433 0.952395 0.124879 Cr\n0.126187 0.288237 0.124495 Cr\n0.126190 0.952795 0.624924 Cr\n0.965165 0.104707 0.069368 O\n0.935051 0.789078 0.068844 O\n0.921757 0.427692 0.067599 O\n0.963948 0.103132 0.568356 O\n0.815972 0.962212 0.181497 O\n0.828096 0.323877 0.181786 O\n0.935885 0.787777 0.569006 O\n0.923729 0.429263 0.567551 O\n0.785735 0.646366 0.180868 O\n0.714596 0.853821 0.318597 O\n0.816245 0.962166 0.681273 O\n0.820824 0.324521 0.682330 O\n0.684856 0.537924 0.318792 O\n0.669103 0.178690 0.317213 O\n0.786973 0.647571 0.681410 O\n0.714395 0.859671 0.818705 O\n0.467021 0.607076 0.069674 O\n0.565873 0.709265 0.431405 O\n0.575814 0.070927 0.433433 O\n0.670939 0.533356 0.818860 O\n0.683172 0.175092 0.817667 O\n0.433539 0.923583 0.067767 O\n0.418556 0.285684 0.068605 O\n0.532613 0.391427 0.429582 O\n0.467145 0.605623 0.569761 O\n0.574706 0.716782 0.932642 O\n0.566791 0.077726 0.932652 O\n0.317714 0.825525 0.182677 O\n0.330757 0.463839 0.180849 O\n0.433248 0.922265 0.567589 O\n0.425851 0.283424 0.567653 O\n0.532305 0.394224 0.930159 O\n0.282889 0.141590 0.180338 O\n0.212876 0.361792 0.318582 O\n0.316443 0.824906 0.682379 O\n0.329150 0.466693 0.681228 O\n0.182160 0.675062 0.317190 O\n0.180599 0.037059 0.318551 O\n0.285694 0.140164 0.681355 O\n0.213022 0.352500 0.818578 O\n0.065829 0.575069 0.432207 O\n0.075374 0.216474 0.430851 O\n0.179524 0.675531 0.817776 O\n0.183627 0.037755 0.818737 O\n0.037523 0.889615 0.431525 O\n0.076077 0.570613 0.932440 O\n0.063624 0.211950 0.930929 O\n0.036808 0.896804 0.931703 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.536870282979153,
"density_atomic": 0.11299276606710294,
"volume": 849.611911819103,
"volume_molar": 5.329669296195153,
"formula_full": "Li32 Ti3 Cr13 O48",
"formula_reduced": "Li32Ti3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -675.63152665,
"energy_per_atom": -7.037828402604166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.66852665,
"band_gap": 1.1183999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9993664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.512000Z",
"spacegroup": 1
},
{
"id": "mp-1276757",
"created_at": "2022-09-04T14:42:25.193412Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-5.065173 -0.001536 -0.000376\n-1.653493 2.520194 4.988434\n-0.000722 3.068680 -5.017552\nLi Co Ni O\n4 2 2 8\ndirect\n0.500027 0.500000 0.747562 Li\n0.499973 0.500000 0.252438 Li\n0.495917 0.003804 0.251891 Li\n0.504083 0.996196 0.748109 Li\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.770799 0.729217 0.378607 O\n0.770807 0.729167 0.850624 O\n0.229201 0.270782 0.621393 O\n0.229193 0.270832 0.149376 O\n0.782121 0.259836 0.379969 O\n0.777164 0.260727 0.880354 O\n0.217879 0.740164 0.620031 O\n0.222836 0.739273 0.119646 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.585325966052148,
"density_atomic": 0.11299275056769077,
"volume": 141.6020047269745,
"volume_molar": 5.329670027275162,
"formula_full": "Li4 Co2 Ni2 O8",
"formula_reduced": "Li2CoNiO4",
"formula_anonymous": "ABC2D4",
"energy": -98.38427326,
"energy_per_atom": -6.14901707875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.53027326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0132691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.800000Z",
"spacegroup": 12
},
{
"id": "mp-765342",
"created_at": "2022-09-04T14:46:08.941308Z",
"structure_string": "Li14 Ni2 O2 F14\n1.0\n0.000198 -2.073696 -2.072983\n-4.118616 10.376337 -10.372038\n6.171904 2.073012 0.000095\nLi Ni O F\n14 2 2 14\ndirect\n0.060494 0.181128 0.121293 Li\n0.560492 0.681098 0.121282 Li\n0.127879 0.369478 0.256123 Li\n0.627878 0.869434 0.256126 Li\n0.684716 0.070318 0.369779 Li\n0.184700 0.570312 0.369755 Li\n0.807289 0.435740 0.614864 Li\n0.307297 0.935722 0.614888 Li\n0.748983 0.248755 0.498290 Li\n0.248983 0.748706 0.498296 Li\n0.436866 0.307222 0.874238 Li\n0.936846 0.807165 0.874194 Li\n0.380177 0.129598 0.760851 Li\n0.880158 0.629580 0.760813 Li\n0.503312 0.509253 0.005484 Ni\n0.002808 0.009344 0.005448 Ni\n0.530643 0.092254 0.060751 O\n0.030771 0.592194 0.060707 O\n0.656844 0.464562 0.314084 F\n0.156750 0.964458 0.314248 F\n0.593677 0.283648 0.188506 F\n0.093687 0.783505 0.188500 F\n0.281829 0.343802 0.563678 F\n0.781806 0.843747 0.563716 F\n0.224972 0.157862 0.447917 F\n0.725106 0.657830 0.447952 F\n0.968949 0.406470 0.937179 F\n0.468757 0.906408 0.937123 F\n0.902979 0.222634 0.808551 F\n0.403166 0.722433 0.808265 F\n0.840591 0.027671 0.678566 F\n0.340586 0.527667 0.678541 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.0051694014596118,
"density_atomic": 0.11299114486979886,
"volume": 283.20803401783394,
"volume_molar": 5.3297457663070755,
"formula_full": "Li14 Ni2 O2 F14",
"formula_reduced": "Li7NiOF7",
"formula_anonymous": "ABC7D7",
"energy": -166.46386914,
"energy_per_atom": -5.201995910625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.53986914,
"band_gap": 3.1729000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.867000Z",
"spacegroup": 8
},
{
"id": "mp-1191384",
"created_at": "2022-09-04T14:47:03.850323Z",
"structure_string": "Ca4 B8 H12\n1.0\n0.000000 0.000000 -3.639707\n0.044326 -3.548097 0.000000\n-16.448873 0.058714 0.000000\nCa B H\n4 8 12\ndirect\n0.524972 0.740743 0.384010 Ca\n0.024972 0.259257 0.115990 Ca\n0.475028 0.259257 0.615990 Ca\n0.975028 0.740743 0.884010 Ca\n0.056571 0.750292 0.510585 B\n0.556571 0.249708 0.989415 B\n0.943429 0.249708 0.489415 B\n0.443429 0.750292 0.010585 B\n0.557281 0.611009 0.749430 B\n0.057281 0.388991 0.750570 B\n0.442719 0.388991 0.250570 B\n0.942719 0.611009 0.249430 B\n0.537091 0.879882 0.797153 H\n0.037091 0.120118 0.702847 H\n0.462909 0.120118 0.202847 H\n0.962909 0.879882 0.297153 H\n0.370636 0.753741 0.538460 H\n0.870636 0.246259 0.961540 H\n0.629364 0.246259 0.461540 H\n0.129364 0.753741 0.038460 H\n0.404191 0.228131 0.317111 H\n0.904191 0.771869 0.182889 H\n0.595809 0.771869 0.682889 H\n0.095809 0.228131 0.817111 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 2.0239255898088624,
"density_atomic": 0.11298806028884291,
"volume": 212.4118242108622,
"volume_molar": 5.32989126869245,
"formula_full": "Ca4 B8 H12",
"formula_reduced": "CaB2H3",
"formula_anonymous": "AB2C3",
"energy": -107.04975600999998,
"energy_per_atom": -4.460406500416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.90175601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.549000Z",
"spacegroup": 14
},
{
"id": "mp-770667",
"created_at": "2022-09-04T14:45:00.028132Z",
"structure_string": "Li24 Mn1 Cr11 O36\n1.0\n4.355341 7.589611 0.000000\n-4.355341 7.589611 0.000000\n0.000000 3.467100 9.638933\nLi Mn Cr O\n24 1 11 36\ndirect\n0.004914 0.660296 0.250459 Li\n0.167184 0.499917 0.499708 Li\n0.006291 0.660071 0.751059 Li\n0.327784 0.338448 0.749485 Li\n0.999738 0.334436 0.749736 Li\n0.166732 0.499932 0.999882 Li\n0.326470 0.340319 0.250070 Li\n0.001999 0.332627 0.249361 Li\n0.667373 0.998001 0.750639 Li\n0.665564 0.000262 0.250264 Li\n0.339929 0.993709 0.248941 Li\n0.500083 0.832816 0.500292 Li\n0.339704 0.995086 0.749541 Li\n0.659681 0.673530 0.749930 Li\n0.333602 0.666485 0.749208 Li\n0.500068 0.833268 0.000118 Li\n0.661552 0.672216 0.250515 Li\n0.333515 0.666398 0.250792 Li\n0.670885 0.329368 0.250430 Li\n0.833667 0.166333 0.500000 Li\n0.670632 0.329115 0.749570 Li\n0.995468 0.004956 0.749734 Li\n0.832918 0.167082 0.000000 Li\n0.995044 0.004532 0.250266 Li\n0.497088 0.502912 0.500000 Mn\n0.504630 0.170459 0.499329 Cr\n0.175343 0.164524 0.498814 Cr\n0.491342 0.167767 0.000418 Cr\n0.159769 0.165702 0.999603 Cr\n0.835476 0.824657 0.501186 Cr\n0.160286 0.839714 0.500000 Cr\n0.834298 0.840231 0.000397 Cr\n0.173809 0.826191 0.000000 Cr\n0.829541 0.495370 0.500671 Cr\n0.832233 0.508658 0.999582 Cr\n0.508155 0.491845 0.000000 Cr\n0.074491 0.401584 0.385307 O\n0.569914 0.261842 0.611164 O\n0.066730 0.410456 0.884786 O\n0.266554 0.234110 0.611799 O\n0.567338 0.264450 0.112817 O\n0.258526 0.234979 0.111818 O\n0.406277 0.099291 0.387595 O\n0.736039 0.073859 0.385701 O\n0.100476 0.066974 0.386925 O\n0.402421 0.098696 0.888558 O\n0.598416 0.925509 0.614693 O\n0.232564 0.935300 0.612610 O\n0.741728 0.069040 0.885226 O\n0.098498 0.075560 0.888152 O\n0.933026 0.899524 0.613075 O\n0.589544 0.933270 0.115214 O\n0.233512 0.922550 0.112530 O\n0.924440 0.901502 0.111848 O\n0.064700 0.767436 0.387390 O\n0.765890 0.733446 0.388201 O\n0.406281 0.739184 0.386642 O\n0.077450 0.766488 0.887470 O\n0.900709 0.593723 0.612405 O\n0.260816 0.593719 0.613358 O\n0.765021 0.741474 0.888182 O\n0.408048 0.736506 0.885815 O\n0.589001 0.571556 0.611977 O\n0.901304 0.597579 0.111442 O\n0.263494 0.591952 0.114185 O\n0.600859 0.566080 0.112405 O\n0.738158 0.430086 0.388836 O\n0.428444 0.410999 0.388023 O\n0.735550 0.432662 0.887183 O\n0.926141 0.263961 0.614299 O\n0.433920 0.399141 0.887595 O\n0.930960 0.258272 0.114774 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.5685931108637936,
"density_atomic": 0.11298787963576197,
"volume": 637.2364914901117,
"volume_molar": 5.329899790502771,
"formula_full": "Li24 Mn1 Cr11 O36",
"formula_reduced": "Li24MnCr11O36",
"formula_anonymous": "AB11C24D36",
"energy": -500.32159428,
"energy_per_atom": -6.9489110316666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.93259428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9753309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.818000Z",
"spacegroup": 5
},
{
"id": "mp-1232437",
"created_at": "2022-09-04T14:44:55.724221Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n11.342680 0.000000 0.000000\n0.000000 5.188752 0.000000\n0.000000 1.969707 4.812220\nLi Mn Co O\n9 2 5 16\ndirect\n0.122206 0.500000 0.000000 Li\n0.247456 0.500000 0.500000 Li\n0.371340 0.500000 0.000000 Li\n0.503520 0.500000 0.500000 Li\n0.632951 0.500000 0.000000 Li\n0.755098 0.500000 0.500000 Li\n0.871099 0.500000 0.000000 Li\n0.994087 0.500000 0.500000 Li\n0.872778 0.000000 0.500000 Li\n0.999588 0.000000 0.000000 Mn\n0.500875 0.000000 0.000000 Mn\n0.124644 0.000000 0.500000 Co\n0.250021 0.000000 0.000000 Co\n0.372942 0.000000 0.500000 Co\n0.630905 0.000000 0.500000 Co\n0.750781 0.000000 0.000000 Co\n0.127058 0.233055 0.773041 O\n0.251342 0.222776 0.270281 O\n0.375344 0.234725 0.773307 O\n0.498050 0.204137 0.252955 O\n0.622241 0.236072 0.777840 O\n0.741839 0.227879 0.263970 O\n0.876355 0.236293 0.784580 O\n0.007625 0.210144 0.245173 O\n0.127058 0.766945 0.226959 O\n0.251342 0.777224 0.729719 O\n0.375344 0.765275 0.226693 O\n0.498050 0.795863 0.747045 O\n0.622241 0.763928 0.222160 O\n0.741839 0.772121 0.736030 O\n0.876355 0.763707 0.215420 O\n0.007625 0.789856 0.754827 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.239007718160613,
"density_atomic": 0.11298633225452295,
"volume": 283.2200971699301,
"volume_molar": 5.3299727850568654,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.06291002,
"energy_per_atom": -6.533215938125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.54491002,
"band_gap": 0.4969000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.112000Z",
"spacegroup": 3
},
{
"id": "mp-1176318",
"created_at": "2022-09-04T14:44:52.638149Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.037095 0.078170 -0.626876\n0.114387 5.584559 1.615507\n-0.445469 0.097836 10.157621\nLi Mn Co O\n9 2 5 16\ndirect\n0.258294 0.625986 0.259310 Li\n0.741706 0.385296 0.740690 Li\n0.258294 0.114704 0.259310 Li\n0.752221 0.370492 0.259017 Li\n0.247779 0.129508 0.740983 Li\n0.743312 0.868234 0.263533 Li\n0.741706 0.874014 0.740690 Li\n0.256688 0.631766 0.736467 Li\n0.500000 0.750000 0.500000 Li\n0.000652 0.999461 0.001079 Mn\n0.999348 0.500539 0.998921 Mn\n0.500000 0.250000 0.500000 Co\n0.000000 0.506738 0.500000 Co\n0.500000 0.250000 0.000000 Co\n0.000000 0.993262 0.500000 Co\n0.500000 0.750000 0.000000 Co\n0.896851 0.690889 0.113703 O\n0.366166 0.424753 0.609233 O\n0.896851 0.195409 0.113703 O\n0.355491 0.444408 0.111183 O\n0.855674 0.194146 0.611708 O\n0.357543 0.942328 0.115343 O\n0.366166 0.966014 0.609233 O\n0.895748 0.690787 0.618426 O\n0.633834 0.533986 0.390767 O\n0.103149 0.304591 0.886297 O\n0.633834 0.075247 0.390767 O\n0.144326 0.305854 0.388292 O\n0.644509 0.055592 0.888817 O\n0.104252 0.809213 0.381574 O\n0.103149 0.809111 0.886297 O\n0.642457 0.557672 0.884657 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.238954234796444,
"density_atomic": 0.11298490671119872,
"volume": 283.2236705898723,
"volume_molar": 5.33004003392526,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.46118203,
"energy_per_atom": -6.4831619384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.94318203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.882000Z",
"spacegroup": 12
},
{
"id": "mp-765310",
"created_at": "2022-09-04T14:41:35.590526Z",
"structure_string": "Li10 Ni4 O4 F10\n1.0\n-0.000001 -2.069805 -2.069837\n14.462323 -0.000642 -2.069184\n0.000359 -4.139544 4.139607\nLi Ni O F\n10 4 4 10\ndirect\n0.714284 0.571429 0.642858 Li\n0.714284 0.571429 0.142858 Li\n0.855587 0.288822 0.572204 Li\n0.855587 0.288822 0.072206 Li\n0.572984 0.854037 0.713510 Li\n0.572984 0.854038 0.213508 Li\n0.284126 0.431752 0.357937 Li\n0.284127 0.431752 0.857936 Li\n0.144452 0.711106 0.427774 Li\n0.144453 0.711105 0.927774 Li\n0.999964 0.000083 0.499951 Ni\n0.428640 0.142773 0.785747 Ni\n0.999966 0.000085 0.999951 Ni\n0.428641 0.142771 0.285746 Ni\n0.501438 0.997116 0.749288 O\n0.501450 0.997099 0.249230 O\n0.927123 0.145743 0.536432 O\n0.927111 0.145760 0.036490 O\n0.214269 0.571425 0.392865 F\n0.214269 0.571425 0.892865 F\n0.353530 0.292928 0.323236 F\n0.353532 0.292925 0.823212 F\n0.075030 0.849934 0.462508 F\n0.075032 0.849932 0.962483 F\n0.784377 0.431211 0.607812 F\n0.784377 0.431211 0.107810 F\n0.644189 0.711645 0.677905 F\n0.644189 0.711646 0.177907 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.7398356791551612,
"density_atomic": 0.11297924640958609,
"volume": 247.83312767453765,
"volume_molar": 5.3303070708825615,
"formula_full": "Li10 Ni4 O4 F10",
"formula_reduced": "Li5Ni2O2F5",
"formula_anonymous": "A2B2C5D5",
"energy": -153.47581723000002,
"energy_per_atom": -5.481279186785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.94381723,
"band_gap": 2.1843000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.100000Z",
"spacegroup": 139
},
{
"id": "mp-1175459",
"created_at": "2022-09-04T14:46:17.431666Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.927436 0.000000 0.000000\n0.000000 9.746557 0.000000\n0.000000 2.171741 9.927055\nLi Co O\n9 7 16\ndirect\n0.500000 0.246661 0.120861 Li\n0.500000 0.251262 0.626793 Li\n0.000000 0.001523 0.242907 Li\n0.000000 0.998477 0.757093 Li\n0.500000 0.748738 0.373207 Li\n0.500000 0.753339 0.879139 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.244375 0.879923 Co\n0.000000 0.755625 0.120077 Co\n0.000000 0.249172 0.373818 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.750828 0.626182 Co\n0.500000 0.502142 0.253522 Co\n0.500000 0.497858 0.746478 Co\n0.500000 0.363265 0.924518 O\n0.500000 0.377080 0.428977 O\n0.000000 0.137749 0.047263 O\n0.000000 0.124677 0.551875 O\n0.500000 0.856004 0.177999 O\n0.500000 0.878775 0.675329 O\n0.000000 0.621666 0.804627 O\n0.000000 0.627277 0.299773 O\n0.500000 0.121225 0.324671 O\n0.500000 0.143996 0.822001 O\n0.000000 0.875323 0.448125 O\n0.000000 0.862251 0.952737 O\n0.500000 0.622920 0.571023 O\n0.500000 0.636735 0.075482 O\n0.000000 0.378334 0.195373 O\n0.000000 0.372723 0.700227 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.2855100470912335,
"density_atomic": 0.1129772278226256,
"volume": 283.24292086755787,
"volume_molar": 5.330402308556172,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -200.02809493,
"energy_per_atom": -6.2508779665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.57009493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.472000Z",
"spacegroup": 10
},
{
"id": "mp-1177894",
"created_at": "2022-09-04T14:45:33.800510Z",
"structure_string": "Li2 Mn1 Ni1 O4\n1.0\n-2.026489 2.026489 4.310746\n2.026489 -2.026489 4.310746\n2.026489 2.026489 -4.310746\nLi Mn Ni O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.526196 0.026196 0.500000 O\n0.239455 0.239455 0.000000 O\n0.973804 0.473804 0.500000 O\n0.760545 0.760545 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.490989057997671,
"density_atomic": 0.11297674562102912,
"volume": 70.81103244764475,
"volume_molar": 5.33042505950805,
"formula_full": "Li2 Mn1 Ni1 O4",
"formula_reduced": "Li2MnNiO4",
"formula_anonymous": "ABC2D4",
"energy": -53.46672848,
"energy_per_atom": -6.68334106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.50972848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9934598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.534000Z",
"spacegroup": 119
},
{
"id": "mp-1175978",
"created_at": "2022-09-04T14:48:17.972498Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.904668 0.000000 0.000000\n-1.524015 -6.281125 0.000000\n-1.925816 0.113968 -7.637594\nLi Mn Co O\n9 2 5 16\ndirect\n0.856619 0.855669 0.616423 Li\n0.882389 0.386287 0.133017 Li\n0.144522 0.136674 0.378695 Li\n0.124551 0.618882 0.874642 Li\n0.372029 0.384952 0.141783 Li\n0.379056 0.863910 0.610878 Li\n0.623367 0.623930 0.866466 Li\n0.611240 0.129486 0.380070 Li\n0.497564 0.501720 0.497386 Li\n0.004763 0.000211 0.001724 Mn\n0.747055 0.252871 0.744201 Mn\n0.995793 0.500289 0.498328 Co\n0.252071 0.253034 0.742573 Co\n0.254323 0.749273 0.254215 Co\n0.504553 0.997379 0.999706 Co\n0.744729 0.747917 0.256679 Co\n0.711024 0.949280 0.816776 O\n0.706496 0.453289 0.316010 O\n0.935754 0.204956 0.579618 O\n0.960862 0.707934 0.069793 O\n0.187149 0.458150 0.314320 O\n0.190672 0.962096 0.834632 O\n0.461377 0.706510 0.063682 O\n0.448617 0.183383 0.576584 O\n0.036800 0.796985 0.435600 O\n0.045474 0.294992 0.934645 O\n0.302430 0.052841 0.179843 O\n0.285502 0.541131 0.684242 O\n0.561838 0.288468 0.916034 O\n0.547205 0.812385 0.421297 O\n0.806053 0.541740 0.694591 O\n0.818122 0.043376 0.165546 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.238369213479709,
"density_atomic": 0.11296931357779029,
"volume": 283.26276390061366,
"volume_molar": 5.330775738362945,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.72307677,
"energy_per_atom": -6.5225961490625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.20507677,
"band_gap": 0.399,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.181000Z",
"spacegroup": 1
}
]
}