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=-formation_energy_per_atom&page=1754",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=1752",
"results": [
{
"id": "mp-674423",
"created_at": "2022-09-04T14:46:07.121436Z",
"structure_string": "Sr20 Ta8 O39\n1.0\n5.945957 0.000000 0.000000\n-2.962107 5.216742 0.000000\n-0.024467 -2.353556 33.461780\nSr Ta O\n20 8 39\ndirect\n0.297928 0.626218 0.966566 Sr\n0.630138 0.290279 0.831714 Sr\n0.938269 0.904589 0.780805 Sr\n0.811245 0.727869 0.670816 Sr\n0.958683 0.953767 0.890148 Sr\n0.167229 0.397274 0.652679 Sr\n0.129347 0.373028 0.547412 Sr\n0.241326 0.564322 0.762184 Sr\n0.486109 0.033532 0.491559 Sr\n0.394417 0.879204 0.382483 Sr\n0.475807 0.056519 0.596857 Sr\n0.748746 0.546991 0.364660 Sr\n0.719300 0.523636 0.259642 Sr\n0.800172 0.701167 0.473727 Sr\n0.971104 0.008841 0.093748 Sr\n0.071493 0.173012 0.202971 Sr\n0.058555 0.206780 0.307808 Sr\n0.327194 0.670474 0.075831 Sr\n0.383553 0.840754 0.185162 Sr\n0.627996 0.285670 0.024416 Sr\n0.969863 0.977127 0.995631 Ta\n0.631674 0.287824 0.928130 Ta\n0.278758 0.599021 0.860611 Ta\n0.609831 0.148469 0.716641 Ta\n0.804809 0.712886 0.572154 Ta\n0.177221 0.289443 0.427930 Ta\n0.392706 0.862357 0.283840 Ta\n0.758276 0.424889 0.139763 Ta\n0.462537 0.453634 0.895427 O\n0.293801 0.117944 0.959923 O\n0.795227 0.618037 0.966115 O\n0.472646 0.957426 0.890125 O\n0.555918 0.688101 0.821066 O\n0.939576 0.145702 0.715877 O\n0.792690 0.110839 0.958288 O\n0.973072 0.465949 0.899037 O\n0.825680 0.521180 0.734175 O\n0.070505 0.254298 0.829734 O\n0.901587 0.496629 0.605170 O\n0.082297 0.715917 0.828133 O\n0.417886 0.068253 0.764251 O\n0.445268 0.772707 0.699774 O\n0.034418 0.019196 0.608937 O\n0.105648 0.788718 0.535409 O\n0.505305 0.640012 0.607356 O\n0.495017 0.234958 0.670160 O\n0.395272 0.664812 0.444417 O\n0.569853 0.405121 0.534960 O\n0.616754 0.795805 0.321974 O\n0.511136 0.290989 0.427750 O\n0.710086 0.930297 0.541072 O\n0.974171 0.213290 0.474147 O\n0.482160 0.190235 0.316950 O\n0.024061 0.913535 0.412351 O\n0.700973 0.049396 0.248616 O\n0.058996 0.364944 0.380904 O\n0.085728 0.671837 0.317089 O\n0.974970 0.800892 0.155338 O\n0.297050 0.532770 0.251258 O\n0.158788 0.881300 0.034204 O\n0.089683 0.424185 0.140298 O\n0.166906 0.923279 0.246739 O\n0.561003 0.345961 0.186731 O\n0.119127 0.323085 0.026261 O\n0.600770 0.051233 0.122908 O\n0.663932 0.866839 0.029540 O\n0.641325 0.501900 0.092364 O\n",
"nsites": 67,
"nelements": 3,
"elements": [
"Sr",
"Ta",
"O"
],
"chemical_system": "O-Sr-Ta",
"density": 6.117757173224537,
"density_atomic": 0.06455124758171109,
"volume": 1037.9350130326948,
"volume_molar": 9.329239922709435,
"formula_full": "Sr20 Ta8 O39",
"formula_reduced": "Sr20Ta8O39",
"formula_anonymous": "A8B20C39",
"energy": -544.8733488400001,
"energy_per_atom": -8.13243804238806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.08034884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3428985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.241000Z",
"spacegroup": 1
},
{
"id": "mp-999126",
"created_at": "2022-09-04T14:46:07.138156Z",
"structure_string": "Na1 Tb1 S2\n1.0\n6.746145 -2.005838 0.000000\n6.746145 2.005838 0.000000\n6.149747 0.000000 3.422641\nNa Tb S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tb\n0.742835 0.742835 0.742835 S\n0.257165 0.257165 0.257165 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Tb",
"S"
],
"chemical_system": "Na-S-Tb",
"density": 4.410836722099135,
"density_atomic": 0.04318342862767229,
"volume": 92.6281244244874,
"volume_molar": 13.945490090476426,
"formula_full": "Na1 Tb1 S2",
"formula_reduced": "NaTbS2",
"formula_anonymous": "ABC2",
"energy": -22.59515083,
"energy_per_atom": -5.6487877075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.58915083,
"band_gap": 2.3176,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.538000Z",
"spacegroup": 166
},
{
"id": "mp-1036644",
"created_at": "2022-09-04T14:46:07.162770Z",
"structure_string": "Ca1 Mg14 Al1 O16\n1.0\n8.633615 0.000000 0.000000\n0.000000 8.633615 0.000000\n0.000000 0.000000 4.359262\nCa Mg Al O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.249090 0.000000 0.500000 Mg\n0.750910 0.000000 0.500000 Mg\n0.244480 0.500000 0.500000 Mg\n0.755520 0.500000 0.500000 Mg\n0.000000 0.249090 0.500000 Mg\n0.500000 0.244480 0.500000 Mg\n0.000000 0.750910 0.500000 Mg\n0.500000 0.755520 0.500000 Mg\n0.247495 0.247495 0.000000 Mg\n0.752505 0.247495 0.000000 Mg\n0.247495 0.752505 0.000000 Mg\n0.752505 0.752505 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.228879 0.000000 O\n0.500000 0.234565 0.000000 O\n0.000000 0.771121 0.000000 O\n0.500000 0.765435 0.000000 O\n0.249619 0.249619 0.500000 O\n0.750381 0.249619 0.500000 O\n0.249619 0.750381 0.500000 O\n0.750381 0.750381 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.228879 0.000000 0.000000 O\n0.771121 0.000000 0.000000 O\n0.234565 0.500000 0.000000 O\n0.765435 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mg-O",
"density": 3.3897980162653787,
"density_atomic": 0.09848081866284351,
"volume": 324.93637273218053,
"volume_molar": 6.1150392957406785,
"formula_full": "Ca1 Mg14 Al1 O16",
"formula_reduced": "CaMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -201.97483723,
"energy_per_atom": -6.3117136634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.98283723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.677000Z",
"spacegroup": 123
},
{
"id": "mp-690517",
"created_at": "2022-09-04T14:46:07.164940Z",
"structure_string": "La4 Ni2 O8\n1.0\n1.982665 -6.794103 0.000000\n1.982665 6.794103 0.000000\n0.000000 0.000000 7.343202\nLa Ni O\n4 2 8\ndirect\n0.283623 0.716377 0.144432 La\n0.716377 0.283623 0.644432 La\n0.053063 0.946937 0.347749 La\n0.946937 0.053063 0.847749 La\n0.609540 0.390460 0.037208 Ni\n0.390460 0.609540 0.537208 Ni\n0.543201 0.456799 0.635690 O\n0.766195 0.233805 0.983308 O\n0.353486 0.646514 0.792531 O\n0.233805 0.766195 0.483308 O\n0.646514 0.353486 0.292531 O\n0.897594 0.102406 0.496382 O\n0.456799 0.543201 0.135690 O\n0.102406 0.897594 0.996382 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O",
"density": 6.723366405882317,
"density_atomic": 0.07076705102574417,
"volume": 197.83218033074425,
"volume_molar": 8.509808834353182,
"formula_full": "La4 Ni2 O8",
"formula_reduced": "La2NiO4",
"formula_anonymous": "AB2C4",
"energy": -111.78210397,
"energy_per_atom": -7.984435997857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.20410397,
"band_gap": 1.9125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.277000Z",
"spacegroup": 36
},
{
"id": "mp-571021",
"created_at": "2022-09-04T14:46:07.165148Z",
"structure_string": "K5 In1 Pb8\n1.0\n13.137637 -3.534023 0.000000\n13.137637 3.534023 0.000000\n12.186985 0.000000 6.046836\nK In Pb\n5 1 8\ndirect\n0.318079 0.318079 0.318079 K\n0.500000 0.500000 0.500000 K\n0.780171 0.780171 0.780171 K\n0.681921 0.681921 0.681921 K\n0.219829 0.219829 0.219829 K\n0.000000 0.000000 0.000000 In\n0.775876 0.775876 0.250487 Pb\n0.871580 0.871580 0.871580 Pb\n0.224124 0.749513 0.224124 Pb\n0.250487 0.775876 0.775876 Pb\n0.128420 0.128420 0.128420 Pb\n0.775876 0.250487 0.775876 Pb\n0.749512 0.224124 0.224124 Pb\n0.224124 0.224124 0.749513 Pb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"In",
"Pb"
],
"chemical_system": "In-K-Pb",
"density": 5.819818015027112,
"density_atomic": 0.02493349852453294,
"volume": 561.4936061309211,
"volume_molar": 24.152810942574327,
"formula_full": "K5 In1 Pb8",
"formula_reduced": "K5InPb8",
"formula_anonymous": "AB5C8",
"energy": -41.00643949,
"energy_per_atom": -2.929031392142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.00643949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.009000Z",
"spacegroup": 166
},
{
"id": "mp-17532",
"created_at": "2022-09-04T14:46:07.694242Z",
"structure_string": "Y6 Si24 Os8\n1.0\n4.087390 -9.289036 0.000000\n4.087390 9.289036 0.000000\n0.000000 0.000000 8.178662\nY Si Os\n6 24 8\ndirect\n0.501548 0.001548 0.750000 Y\n0.998452 0.498452 0.250000 Y\n0.498452 0.998452 0.250000 Y\n0.001548 0.501548 0.750000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.795122 0.204878 0.500000 Si\n0.704878 0.295122 0.000000 Si\n0.204878 0.795122 0.500000 Si\n0.295122 0.704878 0.000000 Si\n0.667322 0.667322 0.166966 Si\n0.167322 0.167322 0.333034 Si\n0.832678 0.832678 0.666966 Si\n0.332678 0.332678 0.833034 Si\n0.845120 0.610664 0.994948 Si\n0.110664 0.345120 0.505052 Si\n0.654880 0.889336 0.494948 Si\n0.389336 0.154880 0.005052 Si\n0.154880 0.389336 0.005052 Si\n0.889336 0.654880 0.494948 Si\n0.120743 0.886397 0.727826 Si\n0.386397 0.620743 0.772174 Si\n0.379257 0.613603 0.227826 Si\n0.113603 0.879257 0.272174 Si\n0.879257 0.113603 0.272174 Si\n0.613603 0.379257 0.227826 Si\n0.620743 0.386397 0.772174 Si\n0.886397 0.120743 0.727826 Si\n0.610664 0.845120 0.994948 Si\n0.345120 0.110664 0.505052 Si\n0.627144 0.627144 0.872615 Os\n0.127144 0.127144 0.627385 Os\n0.372856 0.372856 0.127385 Os\n0.872856 0.872856 0.372615 Os\n0.168925 0.831075 0.000000 Os\n0.331075 0.668925 0.500000 Os\n0.831075 0.168925 0.000000 Os\n0.668925 0.331075 0.500000 Os\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Si",
"Os"
],
"chemical_system": "Os-Si-Y",
"density": 7.297526902231064,
"density_atomic": 0.06118635983102769,
"volume": 621.0534521900116,
"volume_molar": 9.842292917295213,
"formula_full": "Y6 Si24 Os8",
"formula_reduced": "Y3(Si3Os)4",
"formula_anonymous": "A3B4C12",
"energy": -278.55460528,
"energy_per_atom": -7.330384349473683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.25860528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.443000Z",
"spacegroup": 64
},
{
"id": "mp-13513",
"created_at": "2022-09-04T14:46:07.959608Z",
"structure_string": "Sr2 Ni2 Ge4\n1.0\n2.217416 -8.677085 0.000000\n2.217416 8.677085 0.000000\n0.000000 0.000000 4.206056\nSr Ni Ge\n2 2 4\ndirect\n0.892102 0.107898 0.750000 Sr\n0.107898 0.892102 0.250000 Sr\n0.681316 0.318684 0.750000 Ni\n0.318684 0.681316 0.250000 Ni\n0.543617 0.456383 0.750000 Ge\n0.456383 0.543617 0.250000 Ge\n0.250401 0.749599 0.750000 Ge\n0.749599 0.250401 0.250000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Sr",
"density": 5.9831612561375325,
"density_atomic": 0.0494269613601547,
"volume": 161.85498318836892,
"volume_molar": 12.183918643347392,
"formula_full": "Sr2 Ni2 Ge4",
"formula_reduced": "SrNiGe2",
"formula_anonymous": "ABC2",
"energy": -37.58776409,
"energy_per_atom": -4.69847051125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.58776409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.858000Z",
"spacegroup": 63
},
{
"id": "mp-375",
"created_at": "2022-09-04T14:46:07.972492Z",
"structure_string": "U1 O3\n1.0\n4.164797 0.000000 0.000000\n0.000000 4.164797 0.000000\n0.000000 0.000000 4.164797\nU O\n1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"U",
"O"
],
"chemical_system": "O-U",
"density": 6.574682449868611,
"density_atomic": 0.055370504116330994,
"volume": 72.2406281798731,
"volume_molar": 10.876080787250459,
"formula_full": "U1 O3",
"formula_reduced": "UO3",
"formula_anonymous": "AB3",
"energy": -40.58400363,
"energy_per_atom": -10.1460009075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.52300363,
"band_gap": 1.6349999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.278000Z",
"spacegroup": 221
},
{
"id": "mp-766078",
"created_at": "2022-09-04T14:46:07.162848Z",
"structure_string": "Li2 V6 Fe4 Cu2 O24\n1.0\n6.715199 0.000000 0.000000\n-1.778491 8.044844 0.000000\n-2.325710 -3.507800 9.032747\nLi V Fe Cu O\n2 6 4 2 24\ndirect\n0.056989 0.011385 0.020168 Li\n0.600890 0.957173 0.922841 Li\n0.221245 0.163263 0.764069 V\n0.409440 0.228430 0.375290 V\n0.882045 0.392302 0.160617 V\n0.117077 0.603067 0.835482 V\n0.586686 0.770654 0.623187 V\n0.774722 0.837539 0.233702 V\n0.956032 0.296027 0.485968 Fe\n0.621191 0.552776 0.893564 Fe\n0.377940 0.444877 0.106402 Fe\n0.044580 0.704174 0.512456 Fe\n0.720839 0.214897 0.705221 Cu\n0.267980 0.780085 0.284591 Cu\n0.817043 0.056286 0.321843 O\n0.223081 0.198899 0.946846 O\n0.998402 0.216059 0.664308 O\n0.303106 0.006097 0.261129 O\n0.479331 0.278304 0.763467 O\n0.660718 0.271144 0.509141 O\n0.834485 0.174225 0.068705 O\n0.874302 0.492725 0.852205 O\n0.233952 0.285811 0.468656 O\n0.917819 0.437888 0.351987 O\n0.330959 0.529767 0.921938 O\n0.432478 0.348227 0.258719 O\n0.558790 0.662630 0.747613 O\n0.668787 0.467060 0.076742 O\n0.079016 0.558202 0.643081 O\n0.769230 0.718496 0.535865 O\n0.123931 0.510125 0.147718 O\n0.176285 0.821435 0.922992 O\n0.338004 0.725892 0.489012 O\n0.518659 0.722886 0.234999 O\n0.676606 0.993932 0.741999 O\n0.994464 0.779130 0.331892 O\n0.765951 0.806361 0.048490 O\n0.185943 0.943867 0.679197 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O-V",
"density": 3.586647127393425,
"density_atomic": 0.07787305924114646,
"volume": 487.97363774199346,
"volume_molar": 7.733278772767193,
"formula_full": "Li2 V6 Fe4 Cu2 O24",
"formula_reduced": "LiV3Fe2CuO12",
"formula_anonymous": "ABC2D3E12",
"energy": -296.60427994,
"energy_per_atom": -7.805375787894738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.89227994,
"band_gap": 0.7355,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0049671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.053000Z",
"spacegroup": 1
},
{
"id": "mp-1648759",
"created_at": "2022-09-04T14:46:07.164918Z",
"structure_string": "Zn4 Cr4 Ge8 O24\n1.0\n1.411653 6.692448 0.561168\n-5.185039 -0.226224 5.914279\n5.351525 -0.254268 8.512539\nZn Cr Ge O\n4 4 8 24\ndirect\n0.251917 0.005870 0.755959 Zn\n0.250678 0.505375 0.256405 Zn\n0.749136 0.994003 0.243517 Zn\n0.748182 0.494799 0.744111 Zn\n0.905002 0.174860 0.924051 Cr\n0.094887 0.824303 0.075367 Cr\n0.905388 0.675706 0.424534 Cr\n0.094718 0.325143 0.576032 Cr\n0.389533 0.731369 0.483515 Ge\n0.388863 0.231208 0.983582 Ge\n0.788401 0.927469 0.683749 Ge\n0.788332 0.426540 0.182758 Ge\n0.611158 0.269056 0.516335 Ge\n0.610460 0.768364 0.016602 Ge\n0.211805 0.073149 0.317029 Ge\n0.211361 0.572754 0.816505 Ge\n0.308904 0.944121 0.463250 O\n0.307259 0.443658 0.963179 O\n0.588482 0.865528 0.836536 O\n0.589246 0.364404 0.336029 O\n0.692549 0.056571 0.537047 O\n0.691355 0.555681 0.036493 O\n0.410921 0.135519 0.163787 O\n0.411407 0.634559 0.663658 O\n0.143456 0.260211 0.360874 O\n0.143790 0.760466 0.859493 O\n0.373812 0.238211 0.622046 O\n0.373390 0.737632 0.122545 O\n0.856555 0.740014 0.640543 O\n0.856248 0.239296 0.139064 O\n0.626771 0.761879 0.377751 O\n0.626036 0.262300 0.877673 O\n0.201719 0.587086 0.443772 O\n0.202201 0.086163 0.943692 O\n0.976304 0.076385 0.713937 O\n0.976355 0.575318 0.212600 O\n0.797823 0.414012 0.556311 O\n0.798237 0.912733 0.056243 O\n0.023800 0.924339 0.287024 O\n0.023558 0.423944 0.786402 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Ge",
"O"
],
"chemical_system": "Cr-Ge-O-Zn",
"density": 4.6894996283523955,
"density_atomic": 0.07873510862886778,
"volume": 508.0325752587357,
"volume_molar": 7.6486091971835,
"formula_full": "Zn4 Cr4 Ge8 O24",
"formula_reduced": "ZnCr(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -279.62130837,
"energy_per_atom": -6.99053270925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.13730837,
"band_gap": 0.5417000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.835000Z",
"spacegroup": 2
},
{
"id": "mp-1004762",
"created_at": "2022-09-04T14:46:07.269426Z",
"structure_string": "Li2 Mn8 O16\n1.0\n2.956791 -4.881028 0.000000\n2.956791 4.881028 0.000000\n0.000000 0.000000 9.489083\nLi Mn O\n2 8 16\ndirect\n0.873395 0.126605 0.075019 Li\n0.126605 0.873395 0.575019 Li\n0.375169 0.134954 0.863549 Mn\n0.865046 0.624831 0.863549 Mn\n0.617555 0.382445 0.138888 Mn\n0.145072 0.854928 0.139804 Mn\n0.854928 0.145072 0.639804 Mn\n0.382445 0.617555 0.638888 Mn\n0.134954 0.375169 0.363549 Mn\n0.624831 0.865046 0.363549 Mn\n0.722030 0.277970 0.788028 O\n0.220841 0.779159 0.776746 O\n0.268263 0.233677 0.216776 O\n0.766323 0.731737 0.216776 O\n0.233677 0.268263 0.716776 O\n0.731737 0.766323 0.716776 O\n0.779159 0.220841 0.276746 O\n0.277970 0.722030 0.288028 O\n0.033849 0.966151 0.963108 O\n0.521160 0.478840 0.959822 O\n0.955408 0.502002 0.038537 O\n0.497998 0.044592 0.038537 O\n0.966151 0.033849 0.463108 O\n0.478840 0.521160 0.459822 O\n0.044592 0.497998 0.538537 O\n0.502002 0.955408 0.538537 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.300707300929174,
"density_atomic": 0.09492643701921419,
"volume": 273.8963013510905,
"volume_molar": 6.344008001460174,
"formula_full": "Li2 Mn8 O16",
"formula_reduced": "LiMn4O8",
"formula_anonymous": "AB4C8",
"energy": -205.99082714,
"energy_per_atom": -7.922724120769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.65482714,
"band_gap": 0.0019,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.501000Z",
"spacegroup": 36
},
{
"id": "mp-733869",
"created_at": "2022-09-04T14:46:07.294051Z",
"structure_string": "Sr8 S16 O64\n1.0\n7.417787 0.000000 0.000000\n0.000000 13.184051 0.000000\n0.000000 0.000000 14.455337\nSr S O\n8 16 64\ndirect\n0.650031 0.432830 0.309631 Sr\n0.849969 0.932830 0.690369 Sr\n0.150031 0.567170 0.190369 Sr\n0.349969 0.067170 0.809631 Sr\n0.349969 0.567170 0.690369 Sr\n0.150031 0.067170 0.309631 Sr\n0.849969 0.432830 0.809631 Sr\n0.650031 0.932830 0.190369 Sr\n0.664221 0.132367 0.335384 S\n0.835779 0.632367 0.664616 S\n0.164221 0.867633 0.164616 S\n0.335779 0.367633 0.835384 S\n0.335779 0.867633 0.664616 S\n0.164221 0.367633 0.335384 S\n0.835779 0.132367 0.835384 S\n0.664221 0.632367 0.164616 S\n0.854598 0.355052 0.073368 S\n0.645402 0.855052 0.926632 S\n0.354598 0.644948 0.426632 S\n0.145402 0.144948 0.573368 S\n0.145402 0.644948 0.926632 S\n0.354598 0.144948 0.073368 S\n0.645402 0.355052 0.573368 S\n0.854598 0.855052 0.426632 S\n0.622608 0.240341 0.318618 O\n0.877392 0.740341 0.681382 O\n0.122608 0.759659 0.181382 O\n0.377392 0.259659 0.818618 O\n0.377392 0.759659 0.681382 O\n0.122608 0.259659 0.318618 O\n0.877392 0.240341 0.818618 O\n0.622608 0.740341 0.181382 O\n0.001058 0.430964 0.319931 O\n0.498942 0.930964 0.680069 O\n0.501058 0.569036 0.180069 O\n0.998942 0.069036 0.819931 O\n0.998942 0.569036 0.680069 O\n0.501058 0.069036 0.319931 O\n0.498942 0.430964 0.819931 O\n0.001058 0.930964 0.180069 O\n0.805931 0.094445 0.270170 O\n0.694069 0.594445 0.729830 O\n0.305931 0.905555 0.229830 O\n0.194069 0.405555 0.770170 O\n0.194069 0.905555 0.729830 O\n0.305931 0.405555 0.270170 O\n0.694069 0.094445 0.770170 O\n0.805931 0.594445 0.229830 O\n0.734933 0.122520 0.430957 O\n0.765067 0.622520 0.569043 O\n0.234933 0.877480 0.069043 O\n0.265067 0.377480 0.930957 O\n0.265067 0.877480 0.569043 O\n0.234933 0.377480 0.430957 O\n0.765067 0.122520 0.930957 O\n0.734933 0.622520 0.069043 O\n0.707081 0.362495 0.142501 O\n0.792919 0.862495 0.857499 O\n0.207081 0.637505 0.357499 O\n0.292919 0.137505 0.642501 O\n0.292919 0.637505 0.857499 O\n0.207081 0.137505 0.142501 O\n0.792919 0.362495 0.642501 O\n0.707081 0.862495 0.357499 O\n0.011540 0.414265 0.105222 O\n0.488460 0.914265 0.894778 O\n0.511540 0.585735 0.394778 O\n0.988460 0.085735 0.605222 O\n0.988460 0.585735 0.894778 O\n0.511540 0.085735 0.105222 O\n0.488460 0.414265 0.605222 O\n0.011540 0.914265 0.394778 O\n0.706298 0.388550 0.481225 O\n0.793702 0.888550 0.518775 O\n0.206298 0.611450 0.018775 O\n0.293702 0.111450 0.981225 O\n0.293702 0.611450 0.518775 O\n0.206298 0.111450 0.481225 O\n0.793702 0.388550 0.981225 O\n0.706298 0.888550 0.018775 O\n0.905296 0.245374 0.066395 O\n0.594704 0.745374 0.933605 O\n0.405296 0.754626 0.433605 O\n0.094704 0.254626 0.566395 O\n0.094704 0.754626 0.933605 O\n0.405296 0.254626 0.066395 O\n0.594704 0.245374 0.566395 O\n0.905296 0.745374 0.433605 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Sr",
"S",
"O"
],
"chemical_system": "O-S-Sr",
"density": 2.628755982913052,
"density_atomic": 0.062248833631790096,
"volume": 1413.681106388778,
"volume_molar": 9.674302968665634,
"formula_full": "Sr8 S16 O64",
"formula_reduced": "Sr(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -569.9342901399999,
"energy_per_atom": -6.476526024318181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.96629014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0198341,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.588000Z",
"spacegroup": 61
}
]
}