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&page=3",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy",
"results": [
{
"id": "mp-1110624",
"created_at": "2022-09-04T14:45:38.191128Z",
"structure_string": "Rb1 Na2 Fe1 F6\n1.0\n6.279929 0.000000 0.000000\n3.139964 5.438578 0.000000\n3.139964 1.812859 5.127540\nRb Na Fe F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.211102 0.788898 0.211102 F\n0.788898 0.788898 0.211102 F\n0.788898 0.211102 0.788898 F\n0.788898 0.211102 0.211102 F\n0.211102 0.788898 0.788898 F\n0.211102 0.211102 0.788898 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Fe",
"F"
],
"chemical_system": "F-Fe-Na-Rb",
"density": 2.856763071202107,
"density_atomic": 0.05710193794893079,
"volume": 175.12540483203068,
"volume_molar": 10.546298385504729,
"formula_full": "Rb1 Na2 Fe1 F6",
"formula_reduced": "RbNa2FeF6",
"formula_anonymous": "ABC2D6",
"energy": -50.07392916,
"energy_per_atom": -5.007392916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.04592916,
"band_gap": 3.7187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9996087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.341000Z",
"spacegroup": 225
},
{
"id": "mp-1174780",
"created_at": "2022-09-04T14:45:38.162251Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n9.988024 2.551937 0.000000\n-9.988024 2.551937 0.000000\n0.000000 1.823182 4.821024\nLi Mn Co O\n8 2 4 14\ndirect\n0.926003 0.073997 0.500000 Li\n0.356154 0.643846 0.500000 Li\n0.782892 0.217108 0.500000 Li\n0.213378 0.786622 0.500000 Li\n0.648256 0.351744 0.500000 Li\n0.074047 0.925953 0.500000 Li\n0.498773 0.501227 0.500000 Li\n0.715326 0.284674 0.000000 Li\n0.999161 0.000839 0.000000 Mn\n0.574313 0.425687 0.000000 Mn\n0.428146 0.571854 0.000000 Co\n0.854922 0.145078 0.000000 Co\n0.279898 0.720102 0.000000 Co\n0.144621 0.855379 0.000000 Co\n0.702347 0.847142 0.228293 O\n0.108783 0.392010 0.211376 O\n0.557754 0.972236 0.228201 O\n0.985064 0.559862 0.240786 O\n0.384598 0.107418 0.220877 O\n0.822991 0.678715 0.216329 O\n0.280791 0.280834 0.233217 O\n0.152858 0.297653 0.771707 O\n0.607990 0.891217 0.788624 O\n0.027764 0.442246 0.771799 O\n0.440138 0.014936 0.759214 O\n0.892582 0.615402 0.779123 O\n0.321285 0.177009 0.783671 O\n0.719166 0.719209 0.766783 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.223763186517781,
"density_atomic": 0.11393029351828732,
"volume": 245.76431022277345,
"volume_molar": 5.285811678378031,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.66616089,
"energy_per_atom": -6.523791460357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.16016089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.5446414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.888000Z",
"spacegroup": 5
},
{
"id": "mp-1218455",
"created_at": "2022-09-04T14:45:38.163418Z",
"structure_string": "Sr4 Be3 Ge5\n1.0\n2.089256 -3.618697 0.000000\n2.089256 3.618697 0.000000\n0.000000 0.000000 18.451550\nSr Be Ge\n4 3 5\ndirect\n0.333333 0.666667 0.630784 Sr\n0.333333 0.666667 0.369216 Sr\n0.333333 0.666667 0.124868 Sr\n0.333333 0.666667 0.875132 Sr\n0.000000 0.000000 0.250751 Be\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.749249 Be\n0.666667 0.333333 0.500000 Ge\n0.666667 0.333333 0.250044 Ge\n0.666667 0.333333 0.000000 Ge\n0.666667 0.333333 0.749956 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Be",
"Ge"
],
"chemical_system": "Be-Ge-Sr",
"density": 4.408536236844032,
"density_atomic": 0.04301050260002185,
"volume": 279.001622268741,
"volume_molar": 14.001558679755908,
"formula_full": "Sr4 Be3 Ge5",
"formula_reduced": "Sr4Be3Ge5",
"formula_anonymous": "A3B4C5",
"energy": -45.2323938,
"energy_per_atom": -3.7693661499999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.2323938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.143000Z",
"spacegroup": 187
},
{
"id": "mp-758346",
"created_at": "2022-09-04T14:45:38.165868Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n-5.877967 0.000000 0.000000\n1.508895 7.807022 0.000000\n-0.038452 -1.864806 -9.510060\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.658319 0.655253 0.500358 Li\n0.341681 0.344747 0.499642 Li\n0.917987 0.664538 0.006860 Mn\n0.082013 0.335462 0.993140 Mn\n0.418551 0.664319 0.006054 Mn\n0.581449 0.335681 0.993946 Mn\n0.249950 0.000221 0.000335 Mn\n0.750050 0.999779 0.999665 Mn\n0.169269 0.659779 0.499271 Al\n0.830731 0.340221 0.500729 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.211116 0.836444 0.288213 H\n0.710608 0.846766 0.295921 H\n0.969664 0.824522 0.699641 H\n0.887858 0.501778 0.291395 H\n0.446259 0.829702 0.704687 H\n0.112142 0.498222 0.708605 H\n0.359247 0.516749 0.290945 H\n0.030336 0.175478 0.300359 H\n0.640753 0.483251 0.709055 H\n0.553741 0.170298 0.295313 H\n0.788884 0.163556 0.711787 H\n0.289392 0.153234 0.704079 H\n0.198188 0.780839 0.114257 O\n0.215866 0.869075 0.393616 O\n0.720927 0.883419 0.399499 O\n0.697602 0.780798 0.113438 O\n0.968891 0.808614 0.596825 O\n0.968301 0.854632 0.904005 O\n0.897567 0.520891 0.394705 O\n0.865125 0.464770 0.101567 O\n0.467305 0.854963 0.903940 O\n0.134875 0.535230 0.898433 O\n0.436052 0.811656 0.601709 O\n0.102433 0.479109 0.605295 O\n0.031109 0.191386 0.403175 O\n0.363820 0.464538 0.099959 O\n0.368844 0.545842 0.393487 O\n0.031699 0.145368 0.095995 O\n0.636180 0.535462 0.900041 O\n0.631156 0.454158 0.606513 O\n0.563948 0.188344 0.398291 O\n0.532695 0.145037 0.096060 O\n0.801812 0.219161 0.885743 O\n0.784134 0.130925 0.606384 O\n0.279073 0.116581 0.600501 O\n0.302398 0.219202 0.886562 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.2247931903069245,
"density_atomic": 0.10998803259245757,
"volume": 436.41111554250676,
"volume_molar": 5.475269097969999,
"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -330.74357988,
"energy_per_atom": -6.890491247500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.24757988,
"band_gap": 0.5017999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0031305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.589000Z",
"spacegroup": 2
},
{
"id": "mp-1215750",
"created_at": "2022-09-04T14:45:38.176526Z",
"structure_string": "Zr3 Fe8 Si1\n1.0\n-3.480035 -3.480035 0.000000\n0.000000 3.480035 -3.480035\n3.457150 -6.937186 -3.457150\nZr Fe Si\n3 8 1\ndirect\n0.375354 0.624646 0.873938 Zr\n0.995862 0.004138 0.012415 Zr\n0.503209 0.496791 0.490373 Zr\n0.436484 0.563516 0.190238 Fe\n0.937902 0.062098 0.683402 Fe\n0.436484 0.063205 0.190238 Fe\n0.937902 0.559205 0.683402 Fe\n0.188004 0.811996 0.435989 Fe\n0.687729 0.312271 0.936812 Fe\n0.936795 0.563516 0.190238 Fe\n0.440795 0.062098 0.683402 Fe\n0.873482 0.126518 0.379555 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Zr",
"density": 7.409475473771653,
"density_atomic": 0.07153484739032652,
"volume": 167.75041029335767,
"volume_molar": 8.418471527786274,
"formula_full": "Zr3 Fe8 Si1",
"formula_reduced": "Zr3Fe8Si",
"formula_anonymous": "AB3C8",
"energy": -101.74817229,
"energy_per_atom": -8.4790143575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.81917229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.3040291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.234000Z",
"spacegroup": 160
},
{
"id": "mp-531102",
"created_at": "2022-09-04T14:45:38.190264Z",
"structure_string": "Fe1 Bi25 O40\n1.0\n8.491541 -0.007942 -2.998812\n-4.251959 7.351113 -2.996862\n0.002545 0.009222 18.000117\nFe Bi O\n1 25 40\ndirect\n0.997075 0.997075 0.000000 Fe\n0.152482 0.853252 0.829672 Bi\n0.142791 0.297157 0.902307 Bi\n0.192922 0.500781 0.665306 Bi\n0.310846 0.818322 0.568749 Bi\n0.170169 0.862310 0.334694 Bi\n0.498140 0.703038 0.923146 Bi\n0.007095 0.007095 0.500000 Bi\n0.141634 0.313111 0.404759 Bi\n0.328848 0.190179 0.747659 Bi\n0.692311 0.839972 0.749179 Bi\n0.193907 0.493137 0.170328 Bi\n0.296468 0.794962 0.072558 Bi\n0.503593 0.332115 0.595241 Bi\n0.649845 0.151352 0.927442 Bi\n0.508401 0.689937 0.415265 Bi\n0.837496 0.490393 0.846765 Bi\n0.341614 0.193953 0.250821 Bi\n0.694860 0.833529 0.252341 Bi\n0.859406 0.677871 0.584735 Bi\n0.492543 0.338178 0.097693 Bi\n0.680823 0.173347 0.431251 Bi\n0.818311 0.141343 0.652367 Bi\n0.836609 0.513576 0.347633 Bi\n0.856746 0.651849 0.076854 Bi\n0.796863 0.143965 0.153235 Bi\n0.112282 0.753946 0.690189 O\n0.259642 0.639513 0.943017 O\n0.000331 0.647293 0.500725 O\n0.250694 0.363404 0.816309 O\n0.379502 0.742521 0.813857 O\n0.114807 0.751788 0.186143 O\n0.370471 0.636056 0.628597 O\n0.373315 0.113743 0.880325 O\n0.266656 0.636669 0.443472 O\n0.362705 0.362129 0.682056 O\n0.998423 0.595006 0.998422 O\n0.259326 0.999665 0.498630 O\n0.243410 0.356741 0.307858 O\n0.621531 0.373367 0.868383 O\n0.806603 0.807571 0.905065 O\n0.641895 0.888774 0.632418 O\n0.373569 0.731905 0.309811 O\n0.353092 0.612664 0.119675 O\n0.741026 0.627694 0.692142 O\n0.378861 0.113277 0.371403 O\n0.632631 0.251124 0.682236 O\n0.000893 0.000602 0.804944 O\n0.390713 0.391004 0.195056 O\n0.188035 0.998172 0.000003 O\n0.885602 0.257838 0.820331 O\n0.623938 0.377059 0.367582 O\n0.000401 0.001051 0.623826 O\n0.753398 0.752749 0.376174 O\n0.636602 0.884766 0.131617 O\n0.749725 0.379712 0.556528 O\n0.645842 0.998880 0.499275 O\n0.730786 0.618076 0.183691 O\n0.617176 0.244940 0.179669 O\n0.998017 0.998593 0.317944 O\n0.886651 0.268158 0.317764 O\n0.002405 0.262066 0.501370 O\n0.753479 0.373607 0.056983 O\n0.598161 0.001578 0.001578 O\n0.997441 0.996473 0.094935 O\n0.998166 0.188030 0.999997 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O",
"density": 8.750990895175878,
"density_atomic": 0.05874975795402323,
"volume": 1123.4088836868182,
"volume_molar": 10.250494588782557,
"formula_full": "Fe1 Bi25 O40",
"formula_reduced": "Fe(Bi5O8)5",
"formula_anonymous": "AB25C40",
"energy": -407.88527642,
"energy_per_atom": -6.180079945757576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.14927642,
"band_gap": 1.1488000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0078691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.923000Z",
"spacegroup": 5
},
{
"id": "mp-30274",
"created_at": "2022-09-04T14:45:38.202642Z",
"structure_string": "Ac2 Br2 O2\n1.0\n4.310625 0.000000 0.000000\n0.000000 4.310625 0.000000\n0.000000 0.000000 7.697091\nAc Br O\n2 2 2\ndirect\n0.000000 0.500000 0.837088 Ac\n0.500000 0.000000 0.162912 Ac\n0.500000 0.000000 0.636554 Br\n0.000000 0.500000 0.363446 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ac",
"Br",
"O"
],
"chemical_system": "Ac-Br-O",
"density": 7.497985622009112,
"density_atomic": 0.04195117627853958,
"volume": 143.02340320953866,
"volume_molar": 14.35511776836796,
"formula_full": "Ac2 Br2 O2",
"formula_reduced": "AcBrO",
"formula_anonymous": "ABC",
"energy": -41.78928088,
"energy_per_atom": -6.964880146666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.34728088,
"band_gap": 4.241,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.135000Z",
"spacegroup": 129
},
{
"id": "mp-765581",
"created_at": "2022-09-04T14:45:38.251408Z",
"structure_string": "Mn8 Cr4 O16\n1.0\n6.051062 0.000000 0.000000\n2.911248 5.335626 0.000000\n2.792685 1.464886 10.026133\nMn Cr O\n8 4 16\ndirect\n0.564683 0.562015 0.811780 Mn\n0.238635 0.261548 0.749740 Mn\n0.929937 0.944027 0.688120 Mn\n0.500000 0.000000 0.500000 Mn\n0.070063 0.055973 0.311880 Mn\n0.435317 0.437985 0.188220 Mn\n0.761365 0.738452 0.250260 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.582907 0.153245 0.616856 O\n0.120479 0.166563 0.626114 O\n0.854722 0.387354 0.390868 O\n0.365682 0.357787 0.396421 O\n0.634318 0.642213 0.603579 O\n0.145278 0.612646 0.609132 O\n0.879521 0.833437 0.373886 O\n0.417093 0.846755 0.383144 O\n0.641711 0.104143 0.108937 O\n0.134315 0.141784 0.103733 O\n0.907560 0.344556 0.883972 O\n0.092440 0.655444 0.116028 O\n0.341050 0.372953 0.873721 O\n0.658950 0.627047 0.126279 O\n0.358289 0.895857 0.891063 O\n0.865685 0.858216 0.896267 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.634648398382158,
"density_atomic": 0.08649830296680149,
"volume": 323.70577271032187,
"volume_molar": 6.962149028879018,
"formula_full": "Mn8 Cr4 O16",
"formula_reduced": "Mn2CrO4",
"formula_anonymous": "AB2C4",
"energy": -252.06813201,
"energy_per_atom": -9.002433286071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.73613201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0015683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.477000Z",
"spacegroup": 2
},
{
"id": "mp-1196277",
"created_at": "2022-09-04T14:45:38.205114Z",
"structure_string": "U2 H8 C4 Se2 N8 O14\n1.0\n13.643589 0.000000 0.000000\n0.000000 6.388501 0.000000\n0.000000 1.927096 6.251944\nU H C Se N O\n2 8 4 2 8 14\ndirect\n0.250000 0.763110 0.738939 U\n0.750000 0.236890 0.261061 U\n0.958106 0.269850 0.860005 H\n0.458106 0.730150 0.139995 H\n0.041894 0.730150 0.139995 H\n0.541894 0.269850 0.860005 H\n0.088286 0.298270 0.826646 H\n0.588286 0.701730 0.173354 H\n0.911714 0.701730 0.173354 H\n0.411714 0.298270 0.826646 H\n0.009095 0.581531 0.719698 C\n0.509095 0.418469 0.280302 C\n0.990905 0.418469 0.280302 C\n0.490905 0.581531 0.719698 C\n0.250000 0.929405 0.167172 Se\n0.750000 0.070595 0.832828 Se\n0.914140 0.664172 0.682703 N\n0.414140 0.335828 0.317297 N\n0.085860 0.335828 0.317297 N\n0.585860 0.664172 0.682703 N\n0.019826 0.365658 0.805944 N\n0.519826 0.634342 0.194056 N\n0.980174 0.634342 0.194056 N\n0.480174 0.365658 0.805944 N\n0.250000 0.714440 0.403658 O\n0.750000 0.285560 0.596342 O\n0.250000 0.050063 0.595042 O\n0.750000 0.949937 0.404958 O\n0.155369 0.858763 0.020495 O\n0.655369 0.141237 0.979505 O\n0.844631 0.141237 0.979505 O\n0.344631 0.858763 0.020495 O\n0.077024 0.722527 0.665750 O\n0.577024 0.277473 0.334250 O\n0.922976 0.277473 0.334250 O\n0.422976 0.722527 0.665750 O\n0.250000 0.470312 0.878314 O\n0.750000 0.529688 0.121686 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.1268606587259695,
"density_atomic": 0.06973341305589573,
"volume": 544.9324554004062,
"volume_molar": 8.635947239772813,
"formula_full": "U2 H8 C4 Se2 N8 O14",
"formula_reduced": "UH4C2SeN4O7",
"formula_anonymous": "ABC2D4E4F7",
"energy": -268.48163791,
"energy_per_atom": -7.065306260789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.97563791,
"band_gap": 0.4976,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0223099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.308000Z",
"spacegroup": 11
},
{
"id": "mp-1245492",
"created_at": "2022-09-04T14:45:38.232322Z",
"structure_string": "Mn2 C4 N4\n1.0\n6.117806 0.000000 0.000000\n0.000000 6.117806 0.000000\n0.000000 0.000000 6.117806\nMn C N\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.803732 0.803732 0.196268 C\n0.803732 0.196268 0.803732 C\n0.196268 0.803732 0.803732 C\n0.196268 0.196268 0.196268 C\n0.693157 0.693157 0.306843 N\n0.693157 0.306843 0.693157 N\n0.306843 0.693157 0.693157 N\n0.306843 0.306843 0.306843 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"C",
"N"
],
"chemical_system": "C-Mn-N",
"density": 1.5515491443501623,
"density_atomic": 0.04367298703966975,
"volume": 228.97449150699583,
"volume_molar": 13.789166183045534,
"formula_full": "Mn2 C4 N4",
"formula_reduced": "Mn(CN)2",
"formula_anonymous": "AB2C2",
"energy": -87.00283728000001,
"energy_per_atom": -8.700283728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.55883728,
"band_gap": 1.5421,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9993775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.771000Z",
"spacegroup": 215
},
{
"id": "mp-1120789",
"created_at": "2022-09-04T14:45:38.245440Z",
"structure_string": "K24 Sn8 S28\n1.0\n9.818525 0.000000 0.000000\n0.000000 13.303606 0.000000\n0.000000 0.000000 14.638826\nK Sn S\n24 8 28\ndirect\n0.972911 0.839439 0.186920 K\n0.527089 0.160561 0.686920 K\n0.027089 0.339439 0.313080 K\n0.472911 0.660561 0.813080 K\n0.720393 0.858672 0.936454 K\n0.779607 0.141328 0.436454 K\n0.279607 0.358672 0.563546 K\n0.220393 0.641328 0.063546 K\n0.754189 0.891124 0.633103 K\n0.745811 0.108876 0.133103 K\n0.245811 0.391124 0.866897 K\n0.254189 0.608876 0.366897 K\n0.561297 0.817804 0.384094 K\n0.938703 0.182196 0.884094 K\n0.438703 0.317804 0.115906 K\n0.061297 0.682196 0.615906 K\n0.644898 0.654153 0.137412 K\n0.855102 0.345847 0.637412 K\n0.355102 0.154153 0.362588 K\n0.144898 0.845847 0.862588 K\n0.638800 0.570237 0.585418 K\n0.861200 0.429763 0.085418 K\n0.361200 0.070237 0.914582 K\n0.138800 0.929763 0.414582 K\n0.924075 0.607679 0.857153 Sn\n0.575925 0.392321 0.357153 Sn\n0.075925 0.107679 0.642847 Sn\n0.424075 0.892321 0.142847 Sn\n0.877432 0.608738 0.381932 Sn\n0.622568 0.391262 0.881932 Sn\n0.122568 0.108738 0.118068 Sn\n0.377432 0.891262 0.618068 Sn\n0.626077 0.576539 0.361150 S\n0.873923 0.423461 0.861150 S\n0.373923 0.076539 0.138850 S\n0.126077 0.923461 0.638850 S\n0.972077 0.591581 0.233045 S\n0.527923 0.408419 0.733045 S\n0.027923 0.091581 0.266955 S\n0.472077 0.908419 0.766955 S\n0.516483 0.505969 0.987822 S\n0.983517 0.494031 0.487822 S\n0.483517 0.005969 0.512178 S\n0.016483 0.994031 0.012178 S\n0.658067 0.891462 0.186358 S\n0.841933 0.108538 0.686358 S\n0.341933 0.391462 0.313642 S\n0.158067 0.608538 0.813642 S\n0.784027 0.696729 0.750689 S\n0.715973 0.303271 0.250689 S\n0.215973 0.196729 0.749311 S\n0.284027 0.803271 0.249311 S\n0.906735 0.675926 0.007741 S\n0.593265 0.324074 0.507741 S\n0.093265 0.175926 0.492259 S\n0.406735 0.824074 0.992259 S\n0.881293 0.776124 0.443346 S\n0.618707 0.223876 0.943346 S\n0.118707 0.276124 0.056654 S\n0.381293 0.723876 0.556654 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"K",
"Sn",
"S"
],
"chemical_system": "K-S-Sn",
"density": 2.419281403682395,
"density_atomic": 0.03137829755946156,
"volume": 1912.1496278216052,
"volume_molar": 19.192057021538865,
"formula_full": "K24 Sn8 S28",
"formula_reduced": "K6Sn2S7",
"formula_anonymous": "A2B6C7",
"energy": -248.55326355,
"energy_per_atom": -4.1425543925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.46926355,
"band_gap": 2.1272,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.747000Z",
"spacegroup": 19
},
{
"id": "mp-1175029",
"created_at": "2022-09-04T14:45:38.091879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.979025 0.000000 0.000000\n-1.309901 7.510957 0.000000\n-1.252239 -0.494851 9.664903\nLi Mn Co O\n7 2 3 12\ndirect\n0.742282 0.743100 0.755515 Li\n0.909495 0.588562 0.238970 Li\n0.085114 0.415592 0.752780 Li\n0.262244 0.252175 0.252710 Li\n0.427432 0.087741 0.750378 Li\n0.564403 0.906850 0.243074 Li\n0.349568 0.670743 0.009867 Li\n0.992770 0.993669 0.000330 Mn\n0.166360 0.833150 0.500425 Mn\n0.494796 0.497784 0.500410 Co\n0.669703 0.346552 0.995271 Co\n0.838665 0.168320 0.499389 Co\n0.397246 0.892285 0.890264 O\n0.498538 0.698861 0.383212 O\n0.699421 0.520905 0.883952 O\n0.882480 0.369212 0.383909 O\n0.013775 0.209612 0.888897 O\n0.231391 0.040427 0.386076 O\n0.107711 0.628958 0.617611 O\n0.312897 0.439473 0.113225 O\n0.451400 0.297785 0.615490 O\n0.601547 0.121687 0.101512 O\n0.835707 0.966908 0.618403 O\n0.965055 0.809651 0.118331 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0485850998612944,
"density_atomic": 0.11097989728927812,
"volume": 216.25538125559848,
"volume_molar": 5.426334775119498,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.0005136,
"energy_per_atom": -6.541688066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.5065136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.360000Z",
"spacegroup": 1
}
]
}