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=total_magnetization&page=10214",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10212",
"results": [
{
"id": "mp-1175075",
"created_at": "2022-09-04T14:42:10.235628Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.003482 0.000000 0.000000\n0.185245 5.004786 0.000000\n0.424251 0.572139 14.416407\nLi Mn Co O\n7 2 3 12\ndirect\n0.998737 0.662840 0.833531 Li\n0.501987 0.505441 0.491787 Li\n0.006924 0.335228 0.175087 Li\n0.503300 0.171624 0.831435 Li\n0.992916 0.000718 0.491527 Li\n0.495029 0.821072 0.177940 Li\n0.999703 0.666764 0.333645 Li\n0.001643 0.999325 0.001170 Mn\n0.498906 0.833810 0.665522 Mn\n0.501938 0.499703 0.001634 Co\n0.998037 0.333800 0.664672 Co\n0.499908 0.167187 0.333058 Co\n0.475640 0.824257 0.924946 O\n0.966480 0.656023 0.586333 O\n0.494362 0.461512 0.258261 O\n0.966496 0.330919 0.924760 O\n0.510747 0.161863 0.589929 O\n0.013288 0.016418 0.260231 O\n0.491262 0.508786 0.743753 O\n0.986828 0.317223 0.405271 O\n0.524197 0.172105 0.075222 O\n0.033034 0.011463 0.745287 O\n0.505852 0.873741 0.407494 O\n0.032786 0.668178 0.077503 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.040197682395371,
"density_atomic": 0.11074998123072168,
"volume": 216.70432566486502,
"volume_molar": 5.4375998018945735,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.37624523,
"energy_per_atom": -6.515676884583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.88224523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.111000Z",
"spacegroup": 1
},
{
"id": "mp-753930",
"created_at": "2022-09-04T14:47:14.038629Z",
"structure_string": "Li4 V2 Fe2 O10\n1.0\n6.645914 0.000000 0.000000\n0.000000 6.645914 0.000000\n0.000000 0.000000 4.638261\nLi V Fe O\n4 2 2 10\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.750000 0.500000 Li\n0.000000 0.500000 0.126998 V\n0.500000 0.000000 0.873002 V\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.272800 0.754865 O\n0.000000 0.500000 0.767239 O\n0.272800 0.500000 0.245135 O\n0.727200 0.500000 0.245135 O\n0.500000 0.727200 0.754865 O\n0.000000 0.772800 0.245135 O\n0.772800 0.000000 0.754865 O\n0.227200 0.000000 0.754865 O\n0.500000 0.000000 0.232761 O\n0.000000 0.227200 0.245135 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.2530233999934883,
"density_atomic": 0.08786337629235748,
"volume": 204.86351378197236,
"volume_molar": 6.853982869906876,
"formula_full": "Li4 V2 Fe2 O10",
"formula_reduced": "Li2VFeO5",
"formula_anonymous": "ABC2D5",
"energy": -131.50517153,
"energy_per_atom": -7.305842862777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.72317153,
"band_gap": 1.6432000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0002521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.534000Z",
"spacegroup": 129
},
{
"id": "mp-1313249",
"created_at": "2022-09-04T14:48:02.421662Z",
"structure_string": "Na8 Co4 O12\n1.0\n-0.000015 -0.018355 5.062862\n-0.000037 6.020169 -0.022246\n-11.282911 0.000069 0.000033\nNa Co O\n8 4 12\ndirect\n0.513321 0.186055 0.334505 Na\n0.513152 0.678806 0.836218 Na\n0.014692 0.818757 0.338598 Na\n0.017616 0.319838 0.838693 Na\n0.513142 0.678816 0.163787 Na\n0.513331 0.186054 0.665489 Na\n0.017616 0.319843 0.161310 Na\n0.014689 0.818759 0.661407 Na\n0.041328 0.318837 0.500003 Co\n0.542590 0.681792 0.499992 Co\n0.038500 0.814114 0.000025 Co\n0.548657 0.159308 0.000003 Co\n0.407477 0.879797 0.000000 O\n0.391543 0.395947 0.499999 O\n0.907083 0.106511 0.999999 O\n0.891530 0.603104 0.499998 O\n0.995102 0.210789 0.359141 O\n0.994277 0.714525 0.858468 O\n0.496802 0.791605 0.359742 O\n0.486682 0.299898 0.865247 O\n0.994279 0.714544 0.141504 O\n0.995105 0.210794 0.640852 O\n0.486680 0.299897 0.134753 O\n0.496801 0.791611 0.640265 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.9534356408288187,
"density_atomic": 0.06978966675593323,
"volume": 343.8904513462176,
"volume_molar": 8.628986266778558,
"formula_full": "Na8 Co4 O12",
"formula_reduced": "Na2CoO3",
"formula_anonymous": "AB2C3",
"energy": -133.66801957,
"energy_per_atom": -5.569500815416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.87201957,
"band_gap": 0.4277,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.122000Z",
"spacegroup": 6
},
{
"id": "mp-1287546",
"created_at": "2022-09-04T14:42:26.391894Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n5.680023 -0.005332 0.028947\n-2.815961 1.666935 5.028418\n0.009172 -9.843381 -0.046472\nLi Mn Co O\n2 2 6 16\ndirect\n0.750314 0.506696 0.262294 Li\n0.246203 0.492337 0.739763 Li\n0.999673 0.001625 0.001962 Mn\n0.500653 0.996775 0.497229 Mn\n0.751508 0.001962 0.250230 Co\n0.000597 0.998702 0.499523 Co\n0.248945 0.002229 0.251057 Co\n0.249215 0.998998 0.749409 Co\n0.499641 0.000862 0.000636 Co\n0.750278 0.998824 0.749435 Co\n0.591697 0.186040 0.864050 O\n0.095876 0.186007 0.364977 O\n0.408155 0.819071 0.132860 O\n0.907763 0.811622 0.637645 O\n0.657079 0.802394 0.380950 O\n0.157562 0.804377 0.881939 O\n0.907270 0.806046 0.134963 O\n0.402530 0.800434 0.636500 O\n0.150711 0.802100 0.379257 O\n0.649130 0.803920 0.882270 O\n0.849112 0.194223 0.620320 O\n0.351443 0.198829 0.117975 O\n0.096378 0.196436 0.862424 O\n0.593643 0.197113 0.365665 O\n0.343664 0.193704 0.620838 O\n0.840962 0.198674 0.115825 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.325873674310915,
"density_atomic": 0.092360903534855,
"volume": 281.5043920633384,
"volume_molar": 6.520227206014042,
"formula_full": "Li2 Mn2 Co6 O16",
"formula_reduced": "LiMnCo3O8",
"formula_anonymous": "ABC3D8",
"energy": -182.02712738,
"energy_per_atom": -7.001043360769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.87112738,
"band_gap": 0.3197000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.624000Z",
"spacegroup": 12
},
{
"id": "mp-23069",
"created_at": "2022-09-04T14:40:11.774859Z",
"structure_string": "Fe2 I6 O18\n1.0\n4.673799 -8.095257 0.000000\n4.673799 8.095257 0.000000\n0.000000 0.000000 5.423669\nFe I O\n2 6 18\ndirect\n0.333333 0.666667 0.632139 Fe\n0.666667 0.333333 0.132139 Fe\n0.338209 0.315889 0.491595 I\n0.977680 0.661791 0.491595 I\n0.022320 0.338209 0.991595 I\n0.315889 0.977680 0.991595 I\n0.661791 0.684111 0.991595 I\n0.684111 0.022320 0.491595 I\n0.809711 0.285067 0.902958 O\n0.524644 0.809711 0.402958 O\n0.285067 0.475356 0.402958 O\n0.714933 0.524644 0.902958 O\n0.475356 0.190289 0.902958 O\n0.190289 0.714933 0.402958 O\n0.422379 0.874532 0.842888 O\n0.547847 0.422379 0.342888 O\n0.832006 0.054536 0.254178 O\n0.777470 0.832006 0.754178 O\n0.054536 0.222530 0.754178 O\n0.945464 0.777470 0.254178 O\n0.222530 0.167994 0.254178 O\n0.874532 0.452153 0.342888 O\n0.577621 0.125468 0.342888 O\n0.452153 0.577621 0.842888 O\n0.125468 0.547847 0.842888 O\n0.167994 0.945464 0.754178 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Fe",
"I",
"O"
],
"chemical_system": "Fe-I-O",
"density": 4.697828185386311,
"density_atomic": 0.0633504206463576,
"volume": 410.41558579603367,
"volume_molar": 9.506078568313736,
"formula_full": "Fe2 I6 O18",
"formula_reduced": "Fe(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -140.5929835,
"energy_per_atom": -5.407422442307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.7149835,
"band_gap": 2.4612000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.586000Z",
"spacegroup": 173
},
{
"id": "mp-1174806",
"created_at": "2022-09-04T14:42:10.573816Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.460609 9.738089 0.000000\n-1.460609 9.738089 0.000000\n0.000000 4.008064 8.904133\nLi Mn Co O\n8 2 4 14\ndirect\n0.354768 0.354768 0.073046 Li\n0.074591 0.074591 0.224237 Li\n0.775886 0.775886 0.373191 Li\n0.507724 0.507724 0.500957 Li\n0.214884 0.214884 0.637030 Li\n0.933359 0.933359 0.773340 Li\n0.641142 0.641142 0.921572 Li\n0.141005 0.141005 0.427017 Li\n0.999837 0.999837 0.995790 Mn\n0.710421 0.710421 0.152453 Mn\n0.427675 0.427675 0.288627 Co\n0.857449 0.857449 0.572766 Co\n0.581579 0.581579 0.687321 Co\n0.286038 0.286038 0.858568 Co\n0.466160 0.466160 0.907812 O\n0.183642 0.183642 0.044693 O\n0.901533 0.901533 0.176234 O\n0.615722 0.615722 0.303907 O\n0.326958 0.326958 0.464393 O\n0.036640 0.036640 0.613734 O\n0.755055 0.755055 0.755074 O\n0.246443 0.246443 0.236884 O\n0.959263 0.959263 0.388588 O\n0.676137 0.676137 0.547510 O\n0.387490 0.387490 0.678827 O\n0.095989 0.095989 0.832381 O\n0.812903 0.812903 0.968089 O\n0.529709 0.529709 0.095957 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.098161130903024,
"density_atomic": 0.11054234811728413,
"volume": 253.29659154962343,
"volume_molar": 5.44781331550021,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.35050359,
"energy_per_atom": -6.548232271071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.84450359,
"band_gap": 0.6152000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.513000Z",
"spacegroup": 8
},
{
"id": "mp-1444394",
"created_at": "2022-09-04T14:40:29.777336Z",
"structure_string": "Ca1 Cr4 O8\n1.0\n5.232472 -0.038276 3.944332\n1.944784 4.857782 3.944332\n-0.057000 -0.038276 6.552349\nCa Cr O\n1 4 8\ndirect\n0.500000 0.500001 0.499999 Ca\n0.500001 0.999999 0.500001 Cr\n0.999999 0.500000 0.500001 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.766267 0.280637 0.766267 O\n0.233732 0.233733 0.719363 O\n0.233732 0.719364 0.233732 O\n0.719362 0.233733 0.233733 O\n0.276869 0.276870 0.276869 O\n0.723131 0.723131 0.723131 O\n0.280638 0.766268 0.766267 O\n0.766268 0.766268 0.280637 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 3.7030429041519626,
"density_atomic": 0.07709010348913953,
"volume": 168.63383769917294,
"volume_molar": 7.811820827103185,
"formula_full": "Ca1 Cr4 O8",
"formula_reduced": "CaCr4O8",
"formula_anonymous": "AB4C8",
"energy": -110.75028109,
"energy_per_atom": -8.519252391538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.25828109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.947000Z",
"spacegroup": 166
},
{
"id": "mp-1638745",
"created_at": "2022-09-04T14:41:33.631348Z",
"structure_string": "Ca2 La2 Fe2 Ni2 O12\n1.0\n5.487616 -0.000633 -0.014384\n-0.000655 5.466729 0.008289\n-0.020278 0.019097 7.708037\nCa La Fe Ni O\n2 2 2 2 12\ndirect\n0.542708 0.507327 0.247968 Ca\n0.957014 0.012444 0.751600 Ca\n0.032112 0.990926 0.248219 La\n0.468499 0.496033 0.752239 La\n0.999646 0.499363 0.500743 Fe\n0.500531 0.999821 0.000480 Fe\n0.499327 0.000605 0.499331 Ni\n0.001099 0.499213 0.999258 Ni\n0.016857 0.586929 0.738019 O\n0.486758 0.076395 0.243687 O\n0.221653 0.207845 0.958563 O\n0.277875 0.696428 0.454078 O\n0.201317 0.223801 0.545280 O\n0.291136 0.721199 0.039702 O\n0.516924 0.933272 0.756047 O\n0.978290 0.422967 0.261593 O\n0.726168 0.296487 0.543131 O\n0.774565 0.785261 0.036477 O\n0.715464 0.272819 0.964888 O\n0.792056 0.770864 0.458692 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Fe",
"Ni",
"O"
],
"chemical_system": "Ca-Fe-La-Ni-O",
"density": 5.59443854967728,
"density_atomic": 0.08649272454144333,
"volume": 231.2333217161742,
"volume_molar": 6.9625980588858285,
"formula_full": "Ca2 La2 Fe2 Ni2 O12",
"formula_reduced": "CaLaFeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -148.72994835,
"energy_per_atom": -7.4364974175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.89194835,
"band_gap": 0.3579999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.513000Z",
"spacegroup": 1
},
{
"id": "mp-777500",
"created_at": "2022-09-04T14:46:37.074414Z",
"structure_string": "V6 O8 F4\n1.0\n4.606476 0.000000 0.000000\n0.000000 4.606476 0.000000\n0.000000 0.000000 9.365816\nV O F\n6 8 4\ndirect\n0.000000 0.000000 0.020416 V\n0.000000 0.000000 0.337265 V\n0.000000 0.000000 0.652882 V\n0.500000 0.500000 0.152882 V\n0.500000 0.500000 0.837265 V\n0.500000 0.500000 0.520416 V\n0.195506 0.804494 0.170672 O\n0.210448 0.789552 0.492971 O\n0.289552 0.289552 0.992971 O\n0.304494 0.304494 0.670672 O\n0.710448 0.710448 0.992971 O\n0.695506 0.695506 0.670672 O\n0.804494 0.195506 0.170672 O\n0.789552 0.210448 0.492971 O\n0.189880 0.810120 0.833757 F\n0.310120 0.310120 0.333757 F\n0.689880 0.689880 0.333757 F\n0.810120 0.189880 0.833757 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.258214099554441,
"density_atomic": 0.0905710198603059,
"volume": 198.7390671736133,
"volume_molar": 6.649081316836637,
"formula_full": "V6 O8 F4",
"formula_reduced": "V3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -150.41651688000002,
"energy_per_atom": -8.35647316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.87251688,
"band_gap": 0.8102999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.638000Z",
"spacegroup": 102
},
{
"id": "mp-32385",
"created_at": "2022-09-04T14:48:11.001224Z",
"structure_string": "Ni7 P6 O24\n1.0\n8.720137 -0.237886 -1.407516\n2.853780 8.243381 1.407516\n0.060564 -0.087560 6.530855\nNi P O\n7 6 24\ndirect\n0.644235 0.970760 0.190135 Ni\n0.622151 0.613540 0.003391 Ni\n0.364417 0.020658 0.816427 Ni\n0.386460 0.377849 0.003391 Ni\n0.004333 0.995667 0.003358 Ni\n0.979342 0.635583 0.816427 Ni\n0.029241 0.355765 0.190135 Ni\n0.109293 0.284271 0.728743 P\n0.292887 0.100674 0.277845 P\n0.306973 0.693027 0.017780 P\n0.701612 0.298387 0.988944 P\n0.715728 0.890706 0.728743 P\n0.899326 0.707113 0.277845 P\n0.355613 0.016688 0.508423 O\n0.897815 0.881366 0.791004 O\n0.025320 0.346953 0.498147 O\n0.715542 0.720217 0.231874 O\n0.790140 0.394460 0.123202 O\n0.728732 0.706968 0.774698 O\n0.890000 0.889184 0.215533 O\n0.118633 0.102186 0.791004 O\n0.020182 0.392456 0.865438 O\n0.110816 0.110000 0.215533 O\n0.983312 0.644387 0.508423 O\n0.293032 0.271268 0.774698 O\n0.218431 0.596973 0.883494 O\n0.279782 0.284458 0.231874 O\n0.607544 0.979818 0.865438 O\n0.194989 0.805011 0.120229 O\n0.403026 0.781569 0.883494 O\n0.445961 0.554039 0.168778 O\n0.988362 0.598908 0.141118 O\n0.653047 0.974680 0.498147 O\n0.562605 0.437395 0.837987 O\n0.605541 0.209859 0.123202 O\n0.813623 0.186377 0.886526 O\n0.401093 0.011638 0.141118 O\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.4211173734922813,
"density_atomic": 0.0777306696844791,
"volume": 476.00258881325436,
"volume_molar": 7.74744484312924,
"formula_full": "Ni7 P6 O24",
"formula_reduced": "Ni7(PO4)6",
"formula_anonymous": "A6B7C24",
"energy": -265.94187751,
"energy_per_atom": -7.1876183110810805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.66687751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.962000Z",
"spacegroup": 12
},
{
"id": "mp-768406",
"created_at": "2022-09-04T14:40:19.999251Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.061553 0.000000 0.000000\n0.780188 9.785105 0.000000\n2.511682 1.949942 13.053320\nLi Ti Cr O\n24 7 5 36\ndirect\n0.674138 0.000117 0.165149 Li\n0.560178 0.000751 0.387360 Li\n0.249832 0.750107 0.749335 Li\n0.582203 0.750383 0.084834 Li\n0.066973 0.499439 0.888637 Li\n0.398517 0.499724 0.220529 Li\n0.171606 0.501043 0.666120 Li\n0.506909 0.498608 0.999294 Li\n0.263087 0.499863 0.447039 Li\n0.080505 0.250053 0.582821 Li\n0.008915 0.000274 0.498752 Li\n0.767260 0.000993 0.947201 Li\n0.103569 0.999313 0.279771 Li\n0.893826 0.002023 0.719092 Li\n0.227432 0.999595 0.053633 Li\n0.916453 0.749940 0.417068 Li\n0.730027 0.499969 0.553847 Li\n0.839493 0.499988 0.332276 Li\n0.596320 0.499155 0.779072 Li\n0.929424 0.501329 0.112395 Li\n0.414058 0.249786 0.916193 Li\n0.337390 0.000093 0.832936 Li\n0.747729 0.249931 0.248932 Li\n0.436929 0.998697 0.613959 Li\n0.474834 0.749272 0.304253 Ti\n0.974091 0.249631 0.806511 Ti\n0.307898 0.249040 0.139883 Ti\n0.695549 0.749245 0.860630 Ti\n0.806233 0.750357 0.637911 Ti\n0.640617 0.249716 0.472921 Ti\n0.136349 0.751156 0.974354 Ti\n0.860348 0.250685 0.026959 Cr\n0.363470 0.750032 0.525663 Cr\n0.193342 0.250502 0.360012 Cr\n0.029858 0.749456 0.196253 Cr\n0.526418 0.250607 0.693338 Cr\n0.925367 0.861558 0.073649 O\n0.712018 0.633441 0.215638 O\n0.426772 0.361479 0.574449 O\n0.494951 0.361987 0.356343 O\n0.615715 0.366385 0.119398 O\n0.261251 0.861850 0.405247 O\n0.222104 0.135717 0.714368 O\n0.330260 0.138699 0.475148 O\n0.556290 0.135643 0.047487 O\n0.000223 0.863571 0.857394 O\n0.120100 0.864916 0.617522 O\n0.335260 0.863777 0.190319 O\n0.408239 0.135598 0.261154 O\n0.832220 0.636315 0.977424 O\n0.053523 0.635482 0.546517 O\n0.160939 0.638027 0.309059 O\n0.903941 0.636087 0.761800 O\n0.235787 0.638381 0.098983 O\n0.760864 0.361828 0.907885 O\n0.094524 0.361382 0.240985 O\n0.827919 0.361822 0.689894 O\n0.948705 0.366667 0.452336 O\n0.162700 0.361806 0.023145 O\n0.595111 0.863329 0.736819 O\n0.663421 0.138472 0.808997 O\n0.889387 0.135536 0.380798 O\n0.996672 0.138601 0.142133 O\n0.452093 0.865780 0.951906 O\n0.663025 0.862435 0.521176 O\n0.792688 0.864384 0.283268 O\n0.740848 0.136310 0.594547 O\n0.380146 0.634090 0.883128 O\n0.498360 0.638030 0.642328 O\n0.570557 0.636932 0.429608 O\n0.282256 0.366527 0.785991 O\n0.073977 0.136284 0.928231 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.4356503395697877,
"density_atomic": 0.111368464701984,
"volume": 646.5025821507742,
"volume_molar": 5.4074021547436475,
"formula_full": "Li24 Ti7 Cr5 O36",
"formula_reduced": "Li24Ti7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -519.28907845,
"energy_per_atom": -7.212348311805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.56207845,
"band_gap": 1.2200000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.844000Z",
"spacegroup": 1
},
{
"id": "mp-1174492",
"created_at": "2022-09-04T14:42:24.877463Z",
"structure_string": "Li5 Mn3 O8\n1.0\n5.081445 -2.926210 0.000000\n5.081445 2.926210 0.000000\n3.396353 0.000000 4.780018\nLi Mn O\n5 3 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.778043 0.250243 0.250243 O\n0.250243 0.250243 0.778043 O\n0.754433 0.754433 0.754433 O\n0.250243 0.778043 0.250243 O\n0.221957 0.749757 0.749757 O\n0.749757 0.749757 0.221957 O\n0.245567 0.245567 0.245567 O\n0.749757 0.221957 0.749757 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.825843173921048,
"density_atomic": 0.11255576279798446,
"volume": 142.15176195568827,
"volume_molar": 5.350361998619798,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -110.5073839,
"energy_per_atom": -6.90671149375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.0073839,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.695000Z",
"spacegroup": 166
}
]
}