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=-energy_uncorrected&page=10373",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10371",
"results": [
{
"id": "mp-1221719",
"created_at": "2022-09-04T14:39:29.991432Z",
"structure_string": "Mo18 Os12\n1.0\n0.000000 0.000000 4.977927\n9.674349 -0.010415 0.000000\n-0.010415 9.674349 0.000000\nMo Os\n18 12\ndirect\n0.499445 0.103853 0.896147 Mo\n0.499445 0.896147 0.103853 Mo\n0.999138 0.396960 0.396960 Mo\n0.999138 0.603040 0.603040 Mo\n0.499767 0.369253 0.961805 Mo\n0.499767 0.630747 0.038195 Mo\n0.000866 0.132104 0.464986 Mo\n0.000866 0.867896 0.535014 Mo\n0.499767 0.961805 0.369253 Mo\n0.499767 0.038195 0.630747 Mo\n0.000866 0.464986 0.132104 Mo\n0.000866 0.535014 0.867896 Mo\n0.748390 0.180933 0.180933 Mo\n0.748390 0.819067 0.819067 Mo\n0.750876 0.680976 0.319024 Mo\n0.750876 0.319024 0.680976 Mo\n0.250344 0.817800 0.817800 Mo\n0.250344 0.182200 0.182200 Mo\n0.498526 0.500000 0.500000 Os\n0.001545 0.000000 0.000000 Os\n0.498332 0.433959 0.235933 Os\n0.498332 0.566041 0.764067 Os\n0.001680 0.068356 0.736357 Os\n0.001680 0.931644 0.263643 Os\n0.498332 0.235933 0.433959 Os\n0.498332 0.764067 0.566041 Os\n0.001680 0.736357 0.068356 Os\n0.001680 0.263643 0.931644 Os\n0.250481 0.318901 0.681099 Os\n0.250481 0.681099 0.318901 Os\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Mo",
"Os"
],
"chemical_system": "Mo-Os",
"density": 14.29115372467751,
"density_atomic": 0.06439167667934691,
"volume": 465.8987239824778,
"volume_molar": 9.352358985756231,
"formula_full": "Mo18 Os12",
"formula_reduced": "Mo3Os2",
"formula_anonymous": "A2B3",
"energy": -329.52776005,
"energy_per_atom": -10.984258668333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.52776005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.254000Z",
"spacegroup": 35
},
{
"id": "mp-1225117",
"created_at": "2022-09-04T14:45:59.114126Z",
"structure_string": "La9 Ce3 Si8 S32 I4\n1.0\n9.086244 0.000000 0.000000\n4.257574 12.715140 0.000000\n2.170378 5.409682 12.300736\nLa Ce Si S I\n9 3 8 32 4\ndirect\n0.604598 0.998713 0.320541 La\n0.731195 0.871659 0.947398 La\n0.230957 0.371935 0.447668 La\n0.895425 0.500599 0.179796 La\n0.395544 0.000564 0.679856 La\n0.671550 0.328741 0.920865 La\n0.171818 0.828407 0.421477 La\n0.328379 0.671554 0.078576 La\n0.828396 0.171462 0.578647 La\n0.270895 0.128694 0.052554 Ce\n0.771451 0.628196 0.553381 Ce\n0.103398 0.497114 0.821655 Ce\n0.707164 0.614461 0.915183 Si\n0.206717 0.114655 0.415225 Si\n0.004714 0.673479 0.296260 Si\n0.504215 0.173806 0.796263 Si\n0.293338 0.385324 0.083803 Si\n0.793903 0.884758 0.584369 Si\n0.994682 0.326888 0.704312 Si\n0.494563 0.826834 0.204210 Si\n0.758677 0.545351 0.794648 S\n0.256992 0.045765 0.294581 S\n0.392708 0.303522 0.856054 S\n0.893652 0.802744 0.356634 S\n0.242695 0.454533 0.204306 S\n0.742654 0.954606 0.704505 S\n0.605430 0.696648 0.144663 S\n0.105360 0.196717 0.644713 S\n0.913236 0.648602 0.935942 S\n0.412228 0.149324 0.436489 S\n0.904358 0.533092 0.382359 S\n0.404295 0.033141 0.882122 S\n0.088535 0.349490 0.062985 S\n0.588956 0.849025 0.563705 S\n0.094072 0.467997 0.619275 S\n0.593927 0.967965 0.118086 S\n0.657785 0.481911 0.061869 S\n0.158208 0.981873 0.561998 S\n0.242635 0.617772 0.337603 S\n0.742128 0.117967 0.837847 S\n0.340549 0.518301 0.936755 S\n0.842002 0.017989 0.437746 S\n0.757342 0.384340 0.661417 S\n0.257138 0.884222 0.161315 S\n0.521409 0.767894 0.879072 S\n0.021151 0.268098 0.379084 S\n0.984938 0.726579 0.126537 S\n0.484947 0.226717 0.626480 S\n0.478659 0.231743 0.120412 S\n0.979096 0.731187 0.621127 S\n0.015175 0.273549 0.873984 S\n0.515226 0.773203 0.373880 S\n0.618703 0.381525 0.368185 I\n0.118667 0.881558 0.868198 I\n0.381673 0.618475 0.631833 I\n0.881889 0.118733 0.131549 I\n",
"nsites": 56,
"nelements": 5,
"elements": [
"La",
"Ce",
"Si",
"S",
"I"
],
"chemical_system": "Ce-I-La-S-Si",
"density": 4.00649524870003,
"density_atomic": 0.03940500508388365,
"volume": 1421.1392659584653,
"volume_molar": 15.28267981993742,
"formula_full": "La9 Ce3 Si8 S32 I4",
"formula_reduced": "La9Ce3Si8(S8I)4",
"formula_anonymous": "A3B4C8D9E32",
"energy": -347.1527826,
"energy_per_atom": -6.199156832142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.5407826,
"band_gap": 0.4765000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8308316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.852000Z",
"spacegroup": 1
},
{
"id": "mp-770677",
"created_at": "2022-09-04T14:44:11.239667Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n-3.095667 5.361886 -0.000060\n-0.070876 -0.041096 20.778622\n6.217059 0.014841 -0.022675\nLi Co Sb O\n8 6 10 32\ndirect\n0.662687 0.449869 0.325344 Li\n0.662593 0.949900 0.325169 Li\n0.990245 0.492091 0.980481 Li\n0.989929 0.991962 0.979833 Li\n0.000622 0.252067 0.001217 Li\n0.000730 0.752122 0.001464 Li\n0.320970 0.189305 0.641899 Li\n0.321048 0.689314 0.642077 Li\n0.825969 0.604879 0.651910 Co\n0.667518 0.860099 0.842223 Co\n0.174703 0.860099 0.842222 Co\n0.825783 0.104814 0.651519 Co\n0.667494 0.360043 0.842087 Co\n0.174619 0.360041 0.842087 Co\n0.680622 0.259838 0.361229 Sb\n0.680726 0.759886 0.361466 Sb\n0.173989 0.362660 0.347945 Sb\n0.173987 0.862740 0.347977 Sb\n0.346647 0.489123 0.693273 Sb\n0.346581 0.989205 0.693145 Sb\n0.828169 0.104793 0.161388 Sb\n0.828301 0.604915 0.161465 Sb\n0.333264 0.104791 0.161387 Sb\n0.333200 0.604912 0.161469 Sb\n0.499820 0.153739 0.999589 O\n0.499875 0.653860 0.999715 O\n0.652641 0.050343 0.305237 O\n0.652742 0.550450 0.305457 O\n0.002536 0.156309 0.005014 O\n0.002638 0.656513 0.005235 O\n0.010902 0.405820 0.021758 O\n0.010921 0.905848 0.021820 O\n0.145649 0.048205 0.291264 O\n0.145503 0.548421 0.290986 O\n0.847107 0.302645 0.694204 O\n0.847166 0.802714 0.694358 O\n0.328505 0.311034 0.656998 O\n0.328534 0.811167 0.657094 O\n0.484485 0.426039 0.968939 O\n0.484406 0.926188 0.968817 O\n0.860129 0.306854 0.188078 O\n0.860181 0.806980 0.188293 O\n0.327973 0.306853 0.188084 O\n0.328099 0.806977 0.188304 O\n0.975626 0.154753 0.470622 O\n0.975586 0.654901 0.470735 O\n0.495041 0.154751 0.470632 O\n0.495174 0.654898 0.470745 O\n0.475635 0.425130 0.512300 O\n0.475523 0.925376 0.512452 O\n0.036686 0.425129 0.512293 O\n0.036935 0.925380 0.512446 O\n0.691776 0.047682 0.851664 O\n0.692747 0.547867 0.852461 O\n0.159921 0.047683 0.851662 O\n0.159740 0.547865 0.852460 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.1202404113844056,
"density_atomic": 0.08073796422103251,
"volume": 693.6018332923462,
"volume_molar": 7.458871199072434,
"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -361.35489332,
"energy_per_atom": -6.452765952142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.54289332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0075039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.099000Z",
"spacegroup": 8
},
{
"id": "mp-530844",
"created_at": "2022-09-04T14:45:05.058641Z",
"structure_string": "Ga23 N5 O27\n1.0\n5.918063 0.000000 0.000000\n2.914750 5.158872 0.000000\n2.672269 1.719064 19.359496\nGa N O\n23 5 27\ndirect\n0.357752 0.842782 0.965313 Ga\n0.004147 0.469780 0.994069 Ga\n0.105469 0.598376 0.724861 Ga\n0.378063 0.372344 0.874242 Ga\n0.639298 0.121962 0.622857 Ga\n0.764470 0.264078 0.756128 Ga\n0.878807 0.874843 0.875984 Ga\n0.848543 0.344440 0.473017 Ga\n0.121546 0.129291 0.624294 Ga\n0.375552 0.872757 0.370289 Ga\n0.398614 0.902942 0.781830 Ga\n0.509921 0.995573 0.501468 Ga\n0.599697 0.095164 0.216857 Ga\n0.637063 0.620880 0.621830 Ga\n0.882105 0.879066 0.373064 Ga\n0.125027 0.620527 0.119744 Ga\n0.134255 0.663531 0.534480 Ga\n0.380642 0.380369 0.373536 Ga\n0.253876 0.754468 0.252946 Ga\n0.626986 0.624391 0.123057 Ga\n0.892099 0.395465 0.285453 Ga\n0.126631 0.131045 0.122016 Ga\n0.625642 0.161034 0.027228 Ga\n0.814538 0.310229 0.570433 N\n0.779390 0.828478 0.565952 N\n0.070075 0.036653 0.314855 N\n0.535071 0.570298 0.315221 N\n0.269121 0.330577 0.063722 N\n0.712758 0.691915 0.941746 O\n0.200784 0.192278 0.936225 O\n0.070716 0.569678 0.819642 O\n0.185401 0.677197 0.936165 O\n0.572563 0.069350 0.812848 O\n0.464022 0.428495 0.685878 O\n0.932284 0.959351 0.688384 O\n0.679908 0.178129 0.931957 O\n0.551548 0.549578 0.810445 O\n0.048137 0.052517 0.811900 O\n0.937976 0.432190 0.689661 O\n0.315317 0.823380 0.563315 O\n0.220448 0.176624 0.435195 O\n0.682108 0.711926 0.433305 O\n0.432203 0.946187 0.681205 O\n0.316343 0.298219 0.564280 O\n0.562505 0.061156 0.315590 O\n0.680351 0.179622 0.436053 O\n0.065428 0.565575 0.314689 O\n0.963940 0.925331 0.183150 O\n0.309625 0.809214 0.068825 O\n0.186313 0.683883 0.435155 O\n0.427592 0.459329 0.184792 O\n0.432060 0.929026 0.184415 O\n0.804729 0.318950 0.064869 O\n0.805822 0.803406 0.067956 O\n0.929719 0.441154 0.182607 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 5.915699917233446,
"density_atomic": 0.0930538413991766,
"volume": 591.0556638286904,
"volume_molar": 6.4716734628574795,
"formula_full": "Ga23 N5 O27",
"formula_reduced": "Ga23N5O27",
"formula_anonymous": "A5B23C27",
"energy": -349.90280913,
"energy_per_atom": -6.361869256909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.54880913,
"band_gap": 0.7542000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.583000Z",
"spacegroup": 1
},
{
"id": "mp-1641399",
"created_at": "2022-09-04T14:44:02.188793Z",
"structure_string": "Sr8 La2 Mn10 O26\n1.0\n0.000117 -7.687360 0.000025\n8.942903 -3.843813 -0.009821\n0.033029 3.843653 8.859573\nSr La Mn O\n8 2 10 26\ndirect\n0.538981 0.320549 0.897861 Sr\n0.038367 0.320506 0.897861 Sr\n0.961637 0.679434 0.102112 Sr\n0.461045 0.679382 0.102109 Sr\n0.159522 0.884648 0.701395 Sr\n0.657191 0.884630 0.701372 Sr\n0.342801 0.115394 0.298654 Sr\n0.840478 0.115392 0.298637 Sr\n0.249608 0.500150 0.499998 La\n0.750405 0.499828 0.499984 La\n0.500175 0.999744 0.000090 Mn\n0.707076 0.194639 0.608746 Mn\n0.205212 0.195211 0.605511 Mn\n0.292896 0.805395 0.391215 Mn\n0.794802 0.804810 0.394526 Mn\n0.000011 0.999969 0.000010 Mn\n0.598303 0.604853 0.801647 Mn\n0.096724 0.606216 0.799609 Mn\n0.401757 0.395133 0.198352 Mn\n0.903244 0.393775 0.200377 Mn\n0.243114 0.502981 0.989206 O\n0.756914 0.496899 0.010737 O\n0.636287 0.413889 0.686506 O\n0.131957 0.414193 0.678057 O\n0.363671 0.586182 0.313454 O\n0.868012 0.585859 0.321926 O\n0.464674 0.158878 0.588485 O\n0.965013 0.158969 0.588533 O\n0.034915 0.841108 0.411512 O\n0.535358 0.841214 0.411564 O\n0.857837 0.084944 0.800582 O\n0.357958 0.083089 0.798952 O\n0.142132 0.915090 0.199415 O\n0.642130 0.916824 0.201140 O\n0.556323 0.804731 0.917326 O\n0.054767 0.804623 0.914285 O\n0.443778 0.195224 0.082847 O\n0.945221 0.195389 0.085705 O\n0.433010 0.722518 0.588683 O\n0.939956 0.719383 0.599271 O\n0.566916 0.277584 0.411271 O\n0.059941 0.280748 0.400653 O\n0.347055 0.601448 0.790287 O\n0.841830 0.601392 0.790248 O\n0.158140 0.398622 0.209669 O\n0.652857 0.398560 0.209618 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.3003873271781945,
"density_atomic": 0.07552482815923206,
"volume": 609.0712302319488,
"volume_molar": 7.973723220267745,
"formula_full": "Sr8 La2 Mn10 O26",
"formula_reduced": "Sr4LaMn5O13",
"formula_anonymous": "AB4C5D13",
"energy": -364.09190957,
"energy_per_atom": -7.915041512391304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.54990957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0059133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.993000Z",
"spacegroup": 12
},
{
"id": "mp-1208781",
"created_at": "2022-09-04T14:48:10.512422Z",
"structure_string": "Sm11 Fe12 C18\n1.0\n-5.169737 5.169737 5.169737\n5.169737 -5.169737 5.169737\n5.169737 5.169737 -5.169737\nSm Fe C\n11 12 18\ndirect\n0.250000 0.750000 0.500000 Sm\n0.750000 0.250000 0.500000 Sm\n0.750000 0.500000 0.250000 Sm\n0.250000 0.500000 0.750000 Sm\n0.500000 0.250000 0.750000 Sm\n0.500000 0.750000 0.250000 Sm\n0.407082 0.407082 0.407082 Sm\n0.592918 0.000000 0.000000 Sm\n0.000000 0.592918 0.000000 Sm\n0.000000 0.000000 0.592918 Sm\n0.000000 0.000000 0.000000 Sm\n0.840371 0.641828 0.641828 Fe\n0.159629 0.801458 0.801458 Fe\n0.000000 0.358172 0.198542 Fe\n0.641828 0.641828 0.840371 Fe\n0.000000 0.198542 0.358172 Fe\n0.801458 0.801458 0.159629 Fe\n0.358172 0.198542 0.000000 Fe\n0.198542 0.358172 0.000000 Fe\n0.641828 0.840371 0.641828 Fe\n0.198542 0.000000 0.358172 Fe\n0.358172 0.000000 0.198542 Fe\n0.801458 0.159629 0.801458 Fe\n0.569132 0.569132 0.000000 C\n0.430868 0.430868 0.000000 C\n0.569132 0.000000 0.569132 C\n0.430868 0.000000 0.430868 C\n0.000000 0.569132 0.569132 C\n0.000000 0.430868 0.430868 C\n0.500739 0.705789 0.705789 C\n0.499261 0.205050 0.205050 C\n0.000000 0.294211 0.794950 C\n0.705789 0.705789 0.500739 C\n0.000000 0.794950 0.294211 C\n0.205050 0.205050 0.499261 C\n0.294211 0.794950 0.000000 C\n0.794950 0.294211 0.000000 C\n0.705789 0.500739 0.705789 C\n0.794950 0.000000 0.294211 C\n0.294211 0.000000 0.794950 C\n0.205050 0.499261 0.205050 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"C"
],
"chemical_system": "C-Fe-Sm",
"density": 7.632512071485844,
"density_atomic": 0.0741854125219125,
"volume": 552.6692998827718,
"volume_molar": 8.117688579572448,
"formula_full": "Sm11 Fe12 C18",
"formula_reduced": "Sm11(Fe2C3)6",
"formula_anonymous": "A11B12C18",
"energy": -329.56631272,
"energy_per_atom": -8.038202749268292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.56631272,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.543000Z",
"spacegroup": 217
},
{
"id": "mp-770904",
"created_at": "2022-09-04T14:39:19.848305Z",
"structure_string": "Li12 Mn4 B8 O24\n1.0\n-5.077146 6.351965 0.217581\n-0.054074 -3.985751 7.216742\n5.255732 6.409242 0.161382\nLi Mn B O\n12 4 8 24\ndirect\n0.823319 0.893497 0.003541 Li\n0.323324 0.893527 0.503528 Li\n0.676670 0.106464 0.496471 Li\n0.176685 0.106557 0.996483 Li\n0.007067 0.243971 0.309715 Li\n0.507087 0.243956 0.809737 Li\n0.492925 0.756044 0.190287 Li\n0.992937 0.756050 0.690281 Li\n0.472993 0.553024 0.853818 Li\n0.973016 0.553054 0.353766 Li\n0.026981 0.446968 0.646208 Li\n0.527001 0.446970 0.146212 Li\n0.860624 0.227462 0.947715 Mn\n0.639472 0.772472 0.552446 Mn\n0.360622 0.227608 0.447675 Mn\n0.139347 0.772250 0.052100 Mn\n0.282989 0.558972 0.446974 B\n0.782975 0.558909 0.947009 B\n0.217011 0.441082 0.053004 B\n0.717019 0.441005 0.552994 B\n0.428287 0.877753 0.786043 B\n0.928284 0.877750 0.286068 B\n0.071675 0.122340 0.713946 B\n0.571714 0.122247 0.213919 B\n0.551618 0.367384 0.629975 O\n0.051614 0.367401 0.129983 O\n0.948369 0.632603 0.870028 O\n0.448391 0.632603 0.370036 O\n0.481061 0.724536 0.746143 O\n0.981144 0.724552 0.246085 O\n0.018835 0.275610 0.753931 O\n0.518867 0.275478 0.253918 O\n0.519053 0.983116 0.675164 O\n0.019012 0.983165 0.175234 O\n0.980995 0.016896 0.824781 O\n0.480971 0.016877 0.324800 O\n0.222380 0.377328 0.451160 O\n0.722429 0.377237 0.951181 O\n0.277588 0.622718 0.048852 O\n0.777652 0.622640 0.548840 O\n0.166712 0.658688 0.519338 O\n0.666724 0.658648 0.019354 O\n0.333291 0.341335 0.980640 O\n0.833290 0.341274 0.480630 O\n0.198751 0.078975 0.585979 O\n0.698857 0.078913 0.085931 O\n0.301224 0.921095 0.914027 O\n0.801148 0.920994 0.414052 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.6562144893812882,
"density_atomic": 0.09926244777049735,
"volume": 483.5665559142749,
"volume_molar": 6.066887221967029,
"formula_full": "Li12 Mn4 B8 O24",
"formula_reduced": "Li3Mn(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -352.73049588000003,
"energy_per_atom": -7.3485519975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.57049588,
"band_gap": 1.4244,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.861000Z",
"spacegroup": 2
},
{
"id": "mp-860957",
"created_at": "2022-09-04T14:45:16.580498Z",
"structure_string": "Zr5 Ti7 O24\n1.0\n5.651111 0.000000 0.000000\n0.000000 4.812172 0.000000\n0.000000 0.415922 15.204927\nZr Ti O\n5 7 24\ndirect\n0.813943 0.000000 0.000000 Zr\n0.205409 0.000000 0.500000 Zr\n0.803516 0.988899 0.334063 Zr\n0.803516 0.011101 0.665937 Zr\n0.310537 0.500000 0.000000 Zr\n0.189191 0.011627 0.829727 Ti\n0.189191 0.988373 0.170273 Ti\n0.322569 0.487428 0.329778 Ti\n0.322569 0.512572 0.670222 Ti\n0.686107 0.488626 0.166888 Ti\n0.686107 0.511374 0.833112 Ti\n0.671389 0.500000 0.500000 Ti\n0.888133 0.241819 0.550675 O\n0.113385 0.199813 0.063292 O\n0.894046 0.259625 0.887823 O\n0.882501 0.212705 0.217519 O\n0.110773 0.228911 0.384029 O\n0.122565 0.241414 0.722972 O\n0.609125 0.286531 0.061790 O\n0.383439 0.247278 0.226358 O\n0.395879 0.289031 0.567351 O\n0.390954 0.260849 0.886767 O\n0.591575 0.260542 0.400407 O\n0.615605 0.318452 0.726684 O\n0.383439 0.752722 0.773642 O\n0.609125 0.713469 0.938210 O\n0.390954 0.739151 0.113233 O\n0.395879 0.710969 0.432649 O\n0.615605 0.681548 0.273316 O\n0.591575 0.739458 0.599593 O\n0.113385 0.800187 0.936708 O\n0.122565 0.758586 0.277028 O\n0.882501 0.787295 0.782481 O\n0.894046 0.740375 0.112177 O\n0.888133 0.758181 0.449325 O\n0.110773 0.771089 0.615971 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 4.719458532579457,
"density_atomic": 0.0870649152682452,
"volume": 413.4845808909909,
"volume_molar": 6.916839856153204,
"formula_full": "Zr5 Ti7 O24",
"formula_reduced": "Zr5Ti7O24",
"formula_anonymous": "A5B7C24",
"energy": -346.06382271,
"energy_per_atom": -9.612883964166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.57582271,
"band_gap": 2.5005000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.389000Z",
"spacegroup": 3
},
{
"id": "mp-555144",
"created_at": "2022-09-04T14:46:33.421740Z",
"structure_string": "Ba8 Al8 F40\n1.0\n19.850392 0.000000 0.000000\n0.000000 5.248801 0.000000\n0.000000 4.899231 7.699625\nBa Al F\n8 8 40\ndirect\n0.459356 0.545665 0.240898 Ba\n0.269764 0.782222 0.478726 Ba\n0.540644 0.454335 0.759102 Ba\n0.769764 0.217778 0.021274 Ba\n0.959356 0.454335 0.259102 Ba\n0.730236 0.217778 0.521274 Ba\n0.230236 0.782222 0.978726 Ba\n0.040644 0.545665 0.740898 Ba\n0.131294 0.282361 0.469428 Al\n0.608078 0.918315 0.349914 Al\n0.391922 0.081685 0.650086 Al\n0.868706 0.717639 0.530572 Al\n0.891922 0.918315 0.849914 Al\n0.108078 0.081685 0.150086 Al\n0.368706 0.282361 0.969428 Al\n0.631294 0.717639 0.030572 Al\n0.154697 0.455282 0.585142 F\n0.159548 0.915051 0.642630 F\n0.711132 0.631783 0.143471 F\n0.340452 0.915051 0.142630 F\n0.454086 0.211793 0.055069 F\n0.383457 0.067607 0.457272 F\n0.018535 0.133193 0.118214 F\n0.899859 0.896425 0.652366 F\n0.981465 0.866807 0.881786 F\n0.845303 0.544718 0.414858 F\n0.288868 0.368217 0.856529 F\n0.381676 0.485733 0.515181 F\n0.399859 0.103575 0.847634 F\n0.404164 0.659034 0.785588 F\n0.345303 0.455282 0.085142 F\n0.302075 0.024427 0.685675 F\n0.788868 0.631783 0.643471 F\n0.481465 0.133193 0.618214 F\n0.881676 0.514267 0.984819 F\n0.659548 0.084949 0.857370 F\n0.904164 0.340966 0.714412 F\n0.095836 0.659034 0.285588 F\n0.197925 0.024427 0.185675 F\n0.802075 0.975573 0.814325 F\n0.954086 0.788207 0.444931 F\n0.618324 0.514267 0.484819 F\n0.045914 0.211793 0.555069 F\n0.518535 0.866807 0.381786 F\n0.118324 0.485733 0.015181 F\n0.600141 0.896425 0.152366 F\n0.616543 0.932393 0.542728 F\n0.840452 0.084949 0.357370 F\n0.211132 0.368217 0.356529 F\n0.116543 0.067607 0.957272 F\n0.545914 0.788207 0.944931 F\n0.883457 0.932393 0.042728 F\n0.595836 0.340966 0.214412 F\n0.697925 0.975573 0.314325 F\n0.100141 0.103575 0.347634 F\n0.654697 0.544718 0.914858 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Al",
"F"
],
"chemical_system": "Al-Ba-F",
"density": 4.293819274395049,
"density_atomic": 0.06980543825701795,
"volume": 802.229760291921,
"volume_molar": 8.62703667560537,
"formula_full": "Ba8 Al8 F40",
"formula_reduced": "BaAlF5",
"formula_anonymous": "ABC5",
"energy": -348.06255938000004,
"energy_per_atom": -6.215402846071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.58255938,
"band_gap": 7.1755,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.732000Z",
"spacegroup": 14
},
{
"id": "mp-759274",
"created_at": "2022-09-04T14:44:26.158880Z",
"structure_string": "Li8 Mn4 V10 O24\n1.0\n9.028679 0.000000 0.000000\n0.000000 5.320690 0.000000\n0.000000 1.633216 9.772288\nLi Mn V O\n8 4 10 24\ndirect\n0.917534 0.013409 0.739309 Li\n0.917555 0.480932 0.258637 Li\n0.582411 0.758481 0.502865 Li\n0.417534 0.986591 0.260691 Li\n0.586167 0.500279 0.258361 Li\n0.417555 0.519068 0.741363 Li\n0.082411 0.241519 0.497135 Li\n0.086167 0.499721 0.741639 Li\n0.750741 0.240738 0.505454 Mn\n0.742796 0.764901 0.986421 Mn\n0.242796 0.235099 0.013579 Mn\n0.250741 0.759262 0.494546 Mn\n0.916591 0.252527 0.001573 V\n0.922188 0.746136 0.494358 V\n0.751579 0.997908 0.255424 V\n0.575819 0.248166 0.000021 V\n0.744465 0.502509 0.740481 V\n0.422188 0.253864 0.505642 V\n0.416591 0.747473 0.998427 V\n0.251579 0.002092 0.744576 V\n0.244465 0.497491 0.259519 V\n0.075819 0.751834 0.999979 V\n0.895730 0.121699 0.383417 O\n0.910940 0.900279 0.108085 O\n0.753570 0.164460 0.879150 O\n0.775425 0.841451 0.624155 O\n0.912157 0.602355 0.876578 O\n0.905547 0.377157 0.614374 O\n0.766678 0.651718 0.366668 O\n0.593909 0.136174 0.388543 O\n0.583138 0.895421 0.124100 O\n0.742098 0.346461 0.124303 O\n0.410940 0.099721 0.891915 O\n0.395730 0.878301 0.616583 O\n0.572584 0.589373 0.883465 O\n0.597543 0.386675 0.614010 O\n0.275425 0.158549 0.375845 O\n0.405547 0.622843 0.385626 O\n0.412157 0.397645 0.123422 O\n0.253570 0.835540 0.120850 O\n0.242098 0.653539 0.875697 O\n0.083138 0.104579 0.875900 O\n0.093909 0.863826 0.611457 O\n0.266678 0.348282 0.633332 O\n0.097543 0.613325 0.385990 O\n0.072584 0.410627 0.116535 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.133867692587248,
"density_atomic": 0.09798721292247793,
"volume": 469.44900898847544,
"volume_molar": 6.145843503850227,
"formula_full": "Li8 Mn4 V10 O24",
"formula_reduced": "Li4Mn2V5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -369.7428694400001,
"energy_per_atom": -8.037888466086958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.58286944,
"band_gap": 1.0038,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.999757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.448000Z",
"spacegroup": 4
},
{
"id": "mp-850885",
"created_at": "2022-09-04T14:39:18.316781Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n-5.358284 0.000000 0.000000\n-0.058995 -9.090608 0.000000\n2.338225 4.359259 10.264369\nLi Mn B O\n4 8 8 24\ndirect\n0.287263 0.181151 0.327396 Li\n0.569821 0.409328 0.850978 Li\n0.075901 0.914796 0.836663 Li\n0.660683 0.797655 0.584278 Li\n0.084344 0.609114 0.868795 Mn\n0.647289 0.460067 0.614547 Mn\n0.397138 0.905601 0.112709 Mn\n0.167749 0.994629 0.624548 Mn\n0.823064 0.985470 0.364317 Mn\n0.599198 0.092452 0.881850 Mn\n0.342105 0.540401 0.369355 Mn\n0.910752 0.380444 0.126645 Mn\n0.605545 0.758161 0.866822 B\n0.838445 0.333581 0.363643 B\n0.102342 0.273488 0.878291 B\n0.652668 0.127881 0.629136 B\n0.365139 0.871379 0.377172 B\n0.895601 0.721731 0.118090 B\n0.153771 0.651946 0.631738 B\n0.387178 0.254472 0.129915 B\n0.364717 0.784923 0.901553 O\n0.055184 0.545156 0.677923 O\n0.953051 0.202446 0.367090 O\n0.689457 0.603583 0.831154 O\n0.611589 0.377692 0.408774 O\n0.217588 0.400584 0.870889 O\n0.271160 0.129148 0.139599 O\n0.568449 0.274705 0.662116 O\n0.191289 0.119771 0.830228 O\n0.443744 0.978383 0.326501 O\n0.881992 0.285303 0.931318 O\n0.136376 0.895980 0.418403 O\n0.839692 0.077283 0.555533 O\n0.094011 0.727960 0.053983 O\n0.561734 0.015630 0.670932 O\n0.793709 0.870880 0.176266 O\n0.034699 0.788861 0.642340 O\n0.512689 0.756698 0.394569 O\n0.750951 0.881080 0.870630 O\n0.803390 0.589627 0.122120 O\n0.369603 0.616270 0.577031 O\n0.289255 0.405945 0.165869 O\n0.951143 0.435019 0.316097 O\n0.605930 0.236487 0.079288 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.114451206421354,
"density_atomic": 0.08800386800596208,
"volume": 499.9780236593588,
"volume_molar": 6.84304098950743,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.41488387000004,
"energy_per_atom": -8.168520087954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.58288387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0006823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.106000Z",
"spacegroup": 1
},
{
"id": "mp-768320",
"created_at": "2022-09-04T14:39:16.474281Z",
"structure_string": "Li1 La5 Ti8 O24\n1.0\n3.896685 7.785632 0.000000\n-3.896685 7.785632 0.000000\n0.000000 3.888695 7.854881\nLi La Ti O\n1 5 8 24\ndirect\n0.507550 0.507550 0.000384 Li\n0.377140 0.377140 0.501312 La\n0.124538 0.124538 0.498067 La\n0.872128 0.872128 0.502155 La\n0.751214 0.751214 0.000206 La\n0.626477 0.626477 0.498520 La\n0.563399 0.069832 0.239889 Ti\n0.683945 0.189644 0.760218 Ti\n0.189644 0.683945 0.760218 Ti\n0.938765 0.428894 0.759620 Ti\n0.818482 0.308648 0.240218 Ti\n0.069832 0.563399 0.239889 Ti\n0.428894 0.938765 0.759620 Ti\n0.308648 0.818482 0.240218 Ti\n0.675636 0.189940 0.268222 O\n0.630443 0.107829 0.999988 O\n0.576045 0.055123 0.735626 O\n0.305873 0.305873 0.274961 O\n0.057204 0.057204 0.273223 O\n0.195571 0.195571 0.722770 O\n0.442603 0.442603 0.732466 O\n0.924824 0.441842 0.264562 O\n0.847625 0.408424 0.000037 O\n0.189940 0.675636 0.268222 O\n0.815209 0.319225 0.731085 O\n0.055123 0.576045 0.735626 O\n0.107829 0.630443 0.999988 O\n0.993468 0.506175 0.499701 O\n0.748137 0.250777 0.500252 O\n0.937288 0.937288 0.732598 O\n0.561549 0.561549 0.267651 O\n0.804783 0.804783 0.261562 O\n0.693733 0.693733 0.735289 O\n0.506175 0.993468 0.499701 O\n0.441842 0.924824 0.264562 O\n0.250777 0.748137 0.500252 O\n0.408424 0.847625 0.000037 O\n0.319225 0.815209 0.731085 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"La",
"Ti",
"O"
],
"chemical_system": "La-Li-O-Ti",
"density": 5.116013988536158,
"density_atomic": 0.07973056083843065,
"volume": 476.6052013230509,
"volume_molar": 7.553114761356713,
"formula_full": "Li1 La5 Ti8 O24",
"formula_reduced": "LiLa5Ti8O24",
"formula_anonymous": "AB5C8D24",
"energy": -346.07425809,
"energy_per_atom": -9.107217318157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.58625809,
"band_gap": 1.9374,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.309000Z",
"spacegroup": 8
}
]
}