HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=11552",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=11550",
"results": [
{
"id": "mp-23984",
"created_at": "2022-09-04T14:47:29.470762Z",
"structure_string": "Ga8 H144 C24 N72 F48\n1.0\n14.229827 0.000000 0.000000\n0.000000 14.229827 0.000000\n0.000000 0.000000 14.229827\nH C N F Ga\n144 24 72 48 8\ndirect\n0.897332 0.814276 0.530302 H\n0.530302 0.897332 0.814276 H\n0.814276 0.530302 0.897332 H\n0.685724 0.469698 0.397332 H\n0.030302 0.602668 0.185724 H\n0.185724 0.030302 0.602668 H\n0.969698 0.102668 0.314276 H\n0.469698 0.397332 0.685724 H\n0.314276 0.969698 0.102668 H\n0.397332 0.685724 0.469698 H\n0.102668 0.314276 0.969698 H\n0.602668 0.185724 0.030302 H\n0.102668 0.185724 0.469698 H\n0.469698 0.102668 0.185724 H\n0.185724 0.469698 0.102668 H\n0.314276 0.530302 0.602668 H\n0.969698 0.397332 0.814276 H\n0.814276 0.969698 0.397332 H\n0.030302 0.897332 0.685724 H\n0.530302 0.602668 0.314276 H\n0.685724 0.030302 0.897332 H\n0.602668 0.314276 0.530302 H\n0.897332 0.685724 0.030302 H\n0.397332 0.814276 0.969698 H\n0.898683 0.693031 0.512280 H\n0.512280 0.898683 0.693031 H\n0.693031 0.512280 0.898683 H\n0.806969 0.487720 0.398683 H\n0.012280 0.601317 0.306969 H\n0.306969 0.012280 0.601317 H\n0.987720 0.101317 0.193031 H\n0.487720 0.398683 0.806969 H\n0.193031 0.987720 0.101317 H\n0.398683 0.806969 0.487720 H\n0.101317 0.193031 0.987720 H\n0.601317 0.306969 0.012280 H\n0.101317 0.306969 0.487720 H\n0.487720 0.101317 0.306969 H\n0.306969 0.487720 0.101317 H\n0.193031 0.512280 0.601317 H\n0.987720 0.398683 0.693031 H\n0.693031 0.987720 0.398683 H\n0.012280 0.898683 0.806969 H\n0.512280 0.601317 0.193031 H\n0.806969 0.012280 0.898683 H\n0.601317 0.193031 0.512280 H\n0.898683 0.806969 0.012280 H\n0.398683 0.693031 0.987720 H\n0.648840 0.836902 0.536357 H\n0.536357 0.648840 0.836902 H\n0.836902 0.536357 0.648840 H\n0.663098 0.463643 0.148840 H\n0.036357 0.851160 0.163098 H\n0.163098 0.036357 0.851160 H\n0.963643 0.351160 0.336902 H\n0.463643 0.148840 0.663098 H\n0.336902 0.963643 0.351160 H\n0.148840 0.663098 0.463643 H\n0.351160 0.336902 0.963643 H\n0.851160 0.163098 0.036357 H\n0.351160 0.163098 0.463643 H\n0.463643 0.351160 0.163098 H\n0.163098 0.463643 0.351160 H\n0.336902 0.536357 0.851160 H\n0.963643 0.148840 0.836902 H\n0.836902 0.963643 0.148840 H\n0.036357 0.648840 0.663098 H\n0.536357 0.851160 0.336902 H\n0.663098 0.036357 0.648840 H\n0.851160 0.336902 0.536357 H\n0.648840 0.663098 0.036357 H\n0.148840 0.836902 0.963643 H\n0.758487 0.892165 0.541874 H\n0.541874 0.758487 0.892165 H\n0.892165 0.541874 0.758487 H\n0.607835 0.458126 0.258487 H\n0.041874 0.741513 0.107835 H\n0.107835 0.041874 0.741513 H\n0.958126 0.241513 0.392165 H\n0.458126 0.258487 0.607835 H\n0.392165 0.958126 0.241513 H\n0.258487 0.607835 0.458126 H\n0.241513 0.392165 0.958126 H\n0.741513 0.107835 0.041874 H\n0.241513 0.107835 0.458126 H\n0.458126 0.241513 0.107835 H\n0.107835 0.458126 0.241513 H\n0.392165 0.541874 0.741513 H\n0.958126 0.258487 0.892165 H\n0.892165 0.958126 0.258487 H\n0.041874 0.758487 0.607835 H\n0.541874 0.741513 0.392165 H\n0.607835 0.041874 0.758487 H\n0.741513 0.392165 0.541874 H\n0.758487 0.607835 0.041874 H\n0.258487 0.892165 0.958126 H\n0.650882 0.663561 0.509386 H\n0.509386 0.650882 0.663561 H\n0.663561 0.509386 0.650882 H\n0.836439 0.490614 0.150882 H\n0.009386 0.849118 0.336439 H\n0.336439 0.009386 0.849118 H\n0.990614 0.349118 0.163561 H\n0.490614 0.150882 0.836439 H\n0.163561 0.990614 0.349118 H\n0.150882 0.836439 0.490614 H\n0.349118 0.163561 0.990614 H\n0.849118 0.336439 0.009386 H\n0.349118 0.336439 0.490614 H\n0.490614 0.349118 0.336439 H\n0.336439 0.490614 0.349118 H\n0.163561 0.509386 0.849118 H\n0.990614 0.150882 0.663561 H\n0.663561 0.990614 0.150882 H\n0.009386 0.650882 0.836439 H\n0.509386 0.849118 0.163561 H\n0.836439 0.009386 0.650882 H\n0.849118 0.163561 0.509386 H\n0.650882 0.836439 0.009386 H\n0.150882 0.663561 0.990614 H\n0.762126 0.610635 0.506944 H\n0.506944 0.762126 0.610635 H\n0.610635 0.506944 0.762126 H\n0.889365 0.493056 0.262126 H\n0.006944 0.737874 0.389365 H\n0.389365 0.006944 0.737874 H\n0.993056 0.237874 0.110635 H\n0.493056 0.262126 0.889365 H\n0.110635 0.993056 0.237874 H\n0.262126 0.889365 0.493056 H\n0.237874 0.110635 0.993056 H\n0.737874 0.389365 0.006944 H\n0.237874 0.389365 0.493056 H\n0.493056 0.237874 0.389365 H\n0.389365 0.493056 0.237874 H\n0.110635 0.506944 0.737874 H\n0.993056 0.262126 0.610635 H\n0.610635 0.993056 0.262126 H\n0.006944 0.762126 0.889365 H\n0.506944 0.737874 0.110635 H\n0.889365 0.006944 0.762126 H\n0.737874 0.110635 0.506944 H\n0.762126 0.889365 0.006944 H\n0.262126 0.610635 0.993056 H\n0.767019 0.751360 0.526590 C\n0.526590 0.767019 0.751360 C\n0.751360 0.526590 0.767019 C\n0.748640 0.473410 0.267019 C\n0.026590 0.732981 0.248640 C\n0.248640 0.026590 0.732981 C\n0.973410 0.232981 0.251360 C\n0.473410 0.267019 0.748640 C\n0.251360 0.973410 0.232981 C\n0.267019 0.748640 0.473410 C\n0.232981 0.251360 0.973410 C\n0.732981 0.248640 0.026590 C\n0.232981 0.248640 0.473410 C\n0.473410 0.232981 0.248640 C\n0.248640 0.473410 0.232981 C\n0.251360 0.526590 0.732981 C\n0.973410 0.267019 0.751360 C\n0.751360 0.973410 0.267019 C\n0.026590 0.767019 0.748640 C\n0.526590 0.732981 0.251360 C\n0.748640 0.026590 0.767019 C\n0.732981 0.251360 0.526590 C\n0.767019 0.748640 0.026590 C\n0.267019 0.751360 0.973410 C\n0.861106 0.752794 0.524339 N\n0.524339 0.861106 0.752794 N\n0.752794 0.524339 0.861106 N\n0.747206 0.475661 0.361106 N\n0.024339 0.638894 0.247206 N\n0.247206 0.024339 0.638894 N\n0.975661 0.138894 0.252794 N\n0.475661 0.361106 0.747206 N\n0.252794 0.975661 0.138894 N\n0.361106 0.747206 0.475661 N\n0.138894 0.252794 0.975661 N\n0.638894 0.247206 0.024339 N\n0.138894 0.247206 0.475661 N\n0.475661 0.138894 0.247206 N\n0.247206 0.475661 0.138894 N\n0.252794 0.524339 0.638894 N\n0.975661 0.361106 0.752794 N\n0.752794 0.975661 0.361106 N\n0.024339 0.861106 0.747206 N\n0.524339 0.638894 0.252794 N\n0.747206 0.024339 0.861106 N\n0.638894 0.252794 0.524339 N\n0.861106 0.747206 0.024339 N\n0.361106 0.752794 0.975661 N\n0.720391 0.831612 0.541724 N\n0.541724 0.720391 0.831612 N\n0.831612 0.541724 0.720391 N\n0.668388 0.458276 0.220391 N\n0.041724 0.779609 0.168388 N\n0.168388 0.041724 0.779609 N\n0.958276 0.279609 0.331612 N\n0.458276 0.220391 0.668388 N\n0.331612 0.958276 0.279609 N\n0.220391 0.668388 0.458276 N\n0.279609 0.331612 0.958276 N\n0.779609 0.168388 0.041724 N\n0.279609 0.168388 0.458276 N\n0.458276 0.279609 0.168388 N\n0.168388 0.458276 0.279609 N\n0.331612 0.541724 0.779609 N\n0.958276 0.220391 0.831612 N\n0.831612 0.958276 0.220391 N\n0.041724 0.720391 0.668388 N\n0.541724 0.779609 0.331612 N\n0.668388 0.041724 0.720391 N\n0.779609 0.331612 0.541724 N\n0.720391 0.668388 0.041724 N\n0.220391 0.831612 0.958276 N\n0.722335 0.669548 0.515478 N\n0.515478 0.722335 0.669548 N\n0.669548 0.515478 0.722335 N\n0.830452 0.484522 0.222335 N\n0.015478 0.777665 0.330452 N\n0.330452 0.015478 0.777665 N\n0.984522 0.277665 0.169548 N\n0.484522 0.222335 0.830452 N\n0.169548 0.984522 0.277665 N\n0.222335 0.830452 0.484522 N\n0.277665 0.169548 0.984522 N\n0.777665 0.330452 0.015478 N\n0.277665 0.330452 0.484522 N\n0.484522 0.277665 0.330452 N\n0.330452 0.484522 0.277665 N\n0.169548 0.515478 0.777665 N\n0.984522 0.222335 0.669548 N\n0.669548 0.984522 0.222335 N\n0.015478 0.722335 0.830452 N\n0.515478 0.777665 0.169548 N\n0.830452 0.015478 0.722335 N\n0.777665 0.169548 0.515478 N\n0.722335 0.830452 0.015478 N\n0.222335 0.669548 0.984522 N\n0.030422 0.630324 0.026135 F\n0.026135 0.030422 0.630324 F\n0.630324 0.026135 0.030422 F\n0.869676 0.973865 0.530422 F\n0.526135 0.469578 0.369676 F\n0.369676 0.526135 0.469578 F\n0.473865 0.969578 0.130324 F\n0.973865 0.530422 0.869676 F\n0.130324 0.473865 0.969578 F\n0.530422 0.869676 0.973865 F\n0.969578 0.130324 0.473865 F\n0.469578 0.369676 0.526135 F\n0.969578 0.369676 0.973865 F\n0.973865 0.969578 0.369676 F\n0.369676 0.973865 0.969578 F\n0.130324 0.026135 0.469578 F\n0.473865 0.530422 0.630324 F\n0.630324 0.473865 0.530422 F\n0.526135 0.030422 0.869676 F\n0.026135 0.469578 0.130324 F\n0.869676 0.526135 0.030422 F\n0.469578 0.130324 0.026135 F\n0.030422 0.869676 0.526135 F\n0.530422 0.630324 0.473865 F\n0.021453 0.631863 0.472579 F\n0.472579 0.021453 0.631863 F\n0.631863 0.472579 0.021453 F\n0.868137 0.527421 0.521453 F\n0.972579 0.478547 0.368137 F\n0.368137 0.972579 0.478547 F\n0.027421 0.978547 0.131863 F\n0.527421 0.521453 0.868137 F\n0.131863 0.027421 0.978547 F\n0.521453 0.868137 0.527421 F\n0.978547 0.131863 0.027421 F\n0.478547 0.368137 0.972579 F\n0.978547 0.368137 0.527421 F\n0.527421 0.978547 0.368137 F\n0.368137 0.527421 0.978547 F\n0.131863 0.472579 0.478547 F\n0.027421 0.521453 0.631863 F\n0.631863 0.027421 0.521453 F\n0.972579 0.021453 0.868137 F\n0.472579 0.478547 0.131863 F\n0.868137 0.972579 0.021453 F\n0.478547 0.131863 0.472579 F\n0.021453 0.868137 0.972579 F\n0.521453 0.631863 0.027421 F\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 296,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"F",
"Ga"
],
"chemical_system": "C-F-Ga-H-N",
"density": 1.6779555163179558,
"density_atomic": 0.10272895033448651,
"volume": 2881.368874462564,
"volume_molar": 5.862165183613624,
"formula_full": "Ga8 H144 C24 N72 F48",
"formula_reduced": "GaH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1716.6975900999998,
"energy_per_atom": -5.7996540206081075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1668.5295901,
"band_gap": 4.9737,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.029000Z",
"spacegroup": 205
},
{
"id": "mp-753758",
"created_at": "2022-09-04T14:47:02.185461Z",
"structure_string": "Li4 Fe3 Co2 Ni3 O16\n1.0\n2.918403 5.027515 0.000000\n-2.918403 5.027515 0.000000\n0.000000 0.047540 9.288283\nLi Fe Co Ni O\n4 3 2 3 16\ndirect\n0.329268 0.329268 0.105735 Li\n0.006020 0.006020 0.007497 Li\n0.005691 0.005691 0.505687 Li\n0.663817 0.663817 0.599177 Li\n0.659194 0.168824 0.787420 Fe\n0.168824 0.659194 0.787420 Fe\n0.831075 0.831075 0.286649 Fe\n0.333530 0.333530 0.514277 Co\n0.663702 0.663702 0.018013 Co\n0.172403 0.172403 0.789132 Ni\n0.828078 0.342810 0.287427 Ni\n0.342810 0.828078 0.287427 Ni\n0.665513 0.169131 0.402200 O\n0.477377 0.477377 0.650993 O\n0.329657 0.329657 0.896987 O\n0.008015 0.008015 0.698503 O\n0.009311 0.009311 0.200183 O\n0.169131 0.665513 0.402200 O\n0.480391 0.041429 0.649039 O\n0.041429 0.480391 0.649039 O\n0.830290 0.830290 0.904270 O\n0.174376 0.174376 0.404269 O\n0.952900 0.518383 0.152802 O\n0.518383 0.952900 0.152802 O\n0.659974 0.659974 0.390539 O\n0.824854 0.343164 0.905173 O\n0.518087 0.518087 0.152024 O\n0.343164 0.824854 0.905173 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Fe-Li-Ni-O",
"density": 4.540240357652136,
"density_atomic": 0.10272921236251026,
"volume": 272.5612253425419,
"volume_molar": 5.862150231181666,
"formula_full": "Li4 Fe3 Co2 Ni3 O16",
"formula_reduced": "Li4Fe3Co2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -177.64796615,
"energy_per_atom": -6.344570219642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.98896615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3011688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.558000Z",
"spacegroup": 8
},
{
"id": "mp-1185524",
"created_at": "2022-09-04T14:45:14.304776Z",
"structure_string": "Li95 Mn16 O64\n1.0\n13.418913 0.000000 -0.000001\n0.000000 13.440092 0.000000\n-0.000001 0.000000 9.445450\nLi Mn O\n95 16 64\ndirect\n0.625000 0.125000 0.106219 Li\n0.125001 0.625001 0.108385 Li\n0.625000 0.625001 0.109147 Li\n0.480818 0.016499 0.123407 Li\n0.480818 0.233501 0.123407 Li\n0.769181 0.016499 0.123407 Li\n0.769181 0.233501 0.123407 Li\n0.266785 0.517117 0.124749 Li\n0.266785 0.732883 0.124749 Li\n0.983214 0.517117 0.124749 Li\n0.983214 0.732883 0.124749 Li\n0.482280 0.515920 0.125138 Li\n0.482280 0.734080 0.125138 Li\n0.767719 0.515920 0.125138 Li\n0.767719 0.734080 0.125138 Li\n0.253114 0.024891 0.128458 Li\n0.253114 0.225110 0.128458 Li\n0.996885 0.024891 0.128458 Li\n0.996885 0.225110 0.128458 Li\n0.371241 0.372624 0.141532 Li\n0.371241 0.877377 0.141532 Li\n0.878761 0.372624 0.141532 Li\n0.878761 0.877377 0.141532 Li\n0.125001 0.125001 0.341814 Li\n0.625000 0.125001 0.357159 Li\n0.125001 0.625001 0.358602 Li\n0.625000 0.625001 0.358733 Li\n0.516460 0.266322 0.373593 Li\n0.516460 0.983677 0.373593 Li\n0.733540 0.266322 0.373593 Li\n0.733540 0.983677 0.373593 Li\n0.516195 0.482995 0.375042 Li\n0.516195 0.767004 0.375042 Li\n0.733805 0.482995 0.375042 Li\n0.733805 0.767004 0.375042 Li\n0.017046 0.482623 0.375150 Li\n0.017046 0.767377 0.375150 Li\n0.232954 0.482623 0.375150 Li\n0.232954 0.767377 0.375150 Li\n0.017815 0.267528 0.377411 Li\n0.017815 0.982472 0.377411 Li\n0.232185 0.267528 0.377411 Li\n0.232185 0.982472 0.377411 Li\n0.374496 0.374146 0.391590 Li\n0.374496 0.875855 0.391590 Li\n0.875506 0.374146 0.391590 Li\n0.875506 0.875855 0.391590 Li\n0.125001 0.125000 0.606590 Li\n0.625000 0.125000 0.606867 Li\n0.125001 0.625001 0.607978 Li\n0.625000 0.625001 0.608382 Li\n0.484264 0.016334 0.623739 Li\n0.484264 0.233666 0.623739 Li\n0.765735 0.016334 0.623739 Li\n0.765735 0.233666 0.623739 Li\n0.266873 0.516721 0.625100 Li\n0.266873 0.733279 0.625100 Li\n0.983127 0.516721 0.625100 Li\n0.983127 0.733279 0.625100 Li\n0.482809 0.517233 0.625337 Li\n0.482809 0.732767 0.625337 Li\n0.767191 0.517233 0.625337 Li\n0.767191 0.732767 0.625337 Li\n0.265537 0.017253 0.626112 Li\n0.265537 0.232747 0.626112 Li\n0.984463 0.017253 0.626112 Li\n0.984463 0.232747 0.626112 Li\n0.375065 0.374998 0.642758 Li\n0.375065 0.875004 0.642758 Li\n0.874936 0.374998 0.642758 Li\n0.874936 0.875004 0.642758 Li\n0.625000 0.125001 0.854797 Li\n0.125001 0.625001 0.857941 Li\n0.625000 0.625001 0.858845 Li\n0.125001 0.125001 0.868066 Li\n0.518017 0.268708 0.874567 Li\n0.518017 0.981292 0.874567 Li\n0.731984 0.268708 0.874567 Li\n0.731984 0.981292 0.874567 Li\n0.017524 0.483607 0.874965 Li\n0.017524 0.766393 0.874965 Li\n0.232477 0.483607 0.874965 Li\n0.232477 0.766393 0.874965 Li\n0.516640 0.483496 0.875552 Li\n0.516640 0.766505 0.875552 Li\n0.733361 0.483496 0.875552 Li\n0.733361 0.766505 0.875552 Li\n0.017108 0.266894 0.876274 Li\n0.017108 0.983106 0.876274 Li\n0.232892 0.266894 0.876274 Li\n0.232892 0.983106 0.876274 Li\n0.374456 0.375874 0.893525 Li\n0.374456 0.874128 0.893525 Li\n0.875546 0.375874 0.893525 Li\n0.875546 0.874128 0.893525 Li\n0.125001 0.376942 0.125517 Mn\n0.125001 0.873059 0.125517 Mn\n0.625000 0.375095 0.125694 Mn\n0.625000 0.874907 0.125694 Mn\n0.374628 0.625001 0.374107 Mn\n0.875374 0.625001 0.374107 Mn\n0.374153 0.125000 0.375024 Mn\n0.875848 0.125000 0.375024 Mn\n0.625000 0.375922 0.623984 Mn\n0.625000 0.874079 0.623984 Mn\n0.125001 0.375126 0.626216 Mn\n0.125001 0.874875 0.626216 Mn\n0.376828 0.125000 0.872204 Mn\n0.873173 0.125000 0.872204 Mn\n0.374975 0.625001 0.874892 Mn\n0.875026 0.625001 0.874892 Mn\n0.256859 0.376412 0.011101 O\n0.256859 0.873590 0.011101 O\n0.993142 0.376412 0.011101 O\n0.993142 0.873590 0.011101 O\n0.491734 0.374733 0.013649 O\n0.491734 0.875268 0.013649 O\n0.758267 0.374733 0.013649 O\n0.758267 0.875268 0.013649 O\n0.625000 0.008812 0.235428 O\n0.625000 0.241188 0.235428 O\n0.125001 0.509238 0.237417 O\n0.125001 0.740761 0.237417 O\n0.625000 0.507629 0.237742 O\n0.625000 0.742371 0.237742 O\n0.125001 0.000733 0.243137 O\n0.125001 0.249267 0.243137 O\n0.876872 0.256548 0.262395 O\n0.876872 0.993453 0.262395 O\n0.373130 0.256548 0.262396 O\n0.373130 0.993453 0.262396 O\n0.374572 0.491213 0.263410 O\n0.374572 0.758788 0.263410 O\n0.875430 0.491213 0.263410 O\n0.875430 0.758788 0.263410 O\n0.007770 0.125001 0.486805 O\n0.242231 0.125000 0.486805 O\n0.507897 0.125001 0.486448 O\n0.742103 0.125000 0.486448 O\n0.507623 0.625001 0.487149 O\n0.742376 0.625001 0.487149 O\n0.007694 0.625001 0.487403 O\n0.242306 0.625001 0.487403 O\n0.491729 0.373891 0.513203 O\n0.491729 0.876111 0.513203 O\n0.758272 0.373891 0.513203 O\n0.758272 0.876111 0.513203 O\n0.258744 0.375014 0.515682 O\n0.258744 0.874988 0.515682 O\n0.991256 0.375014 0.515683 O\n0.991256 0.874988 0.515683 O\n0.625000 0.007715 0.735648 O\n0.625000 0.242286 0.735648 O\n0.125001 0.508435 0.736455 O\n0.125001 0.741566 0.736455 O\n0.625000 0.507946 0.737103 O\n0.625000 0.742054 0.737103 O\n0.125001 0.008023 0.737469 O\n0.125001 0.241977 0.737469 O\n0.375549 0.491681 0.763463 O\n0.375549 0.758320 0.763463 O\n0.874452 0.491681 0.763463 O\n0.874452 0.758320 0.763463 O\n0.376425 0.256409 0.766567 O\n0.376425 0.993592 0.766567 O\n0.873577 0.256409 0.766567 O\n0.873577 0.993592 0.766567 O\n0.000346 0.125001 0.973070 O\n0.249655 0.125000 0.973070 O\n0.507855 0.125001 0.981902 O\n0.742145 0.125000 0.981902 O\n0.008033 0.625001 0.986524 O\n0.241967 0.625001 0.986524 O\n0.507789 0.625001 0.987395 O\n0.742212 0.625001 0.987395 O\n",
"nsites": 175,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.497743935010324,
"density_atomic": 0.10272965190407164,
"volume": 1703.5003697220156,
"volume_molar": 5.862125149244583,
"formula_full": "Li95 Mn16 O64",
"formula_reduced": "Li95Mn16O64",
"formula_anonymous": "A16B64C95",
"energy": -1002.65478106,
"energy_per_atom": -5.729455891771429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -931.99878106,
"band_gap": 0.0291000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.0007452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.340000Z",
"spacegroup": 25
},
{
"id": "mp-1001023",
"created_at": "2022-09-04T14:47:58.988306Z",
"structure_string": "Be2 C4\n1.0\n3.360238 0.000000 0.000000\n0.000000 3.360238 0.000000\n0.000000 0.000000 5.172353\nBe C\n2 4\ndirect\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.867832 0.867832 0.000000 C\n0.632168 0.367832 0.500000 C\n0.132168 0.132168 0.000000 C\n0.367832 0.632168 0.500000 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Be",
"C"
],
"chemical_system": "Be-C",
"density": 1.8784797934185624,
"density_atomic": 0.10273608597479666,
"volume": 58.40206917627684,
"volume_molar": 5.861758020913274,
"formula_full": "Be2 C4",
"formula_reduced": "BeC2",
"formula_anonymous": "AB2",
"energy": -39.30746045,
"energy_per_atom": -6.551243408333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.30746045,
"band_gap": 1.2256999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.816000Z",
"spacegroup": 136
},
{
"id": "mp-779057",
"created_at": "2022-09-04T14:43:59.316660Z",
"structure_string": "Li8 Fe8 B8 O28\n1.0\n12.127744 0.000000 0.000000\n0.000000 5.289903 0.000000\n0.000000 5.218595 7.889506\nLi Fe B O\n8 8 8 28\ndirect\n0.341257 0.729107 0.126407 Li\n0.745460 0.014026 0.181720 Li\n0.245460 0.985974 0.318280 Li\n0.841257 0.270893 0.373593 Li\n0.158743 0.729107 0.626407 Li\n0.754540 0.014026 0.681720 Li\n0.254540 0.985974 0.818280 Li\n0.658743 0.270893 0.873593 Li\n0.094807 0.551647 0.105783 Fe\n0.488336 0.185962 0.197046 Fe\n0.988336 0.814038 0.302954 Fe\n0.594807 0.448353 0.394217 Fe\n0.405193 0.551647 0.605783 Fe\n0.011664 0.185962 0.697046 Fe\n0.511664 0.814038 0.802954 Fe\n0.905193 0.448353 0.894217 Fe\n0.881400 0.779700 0.029480 B\n0.678224 0.626221 0.041900 B\n0.178224 0.373779 0.458100 B\n0.381400 0.220300 0.470520 B\n0.618600 0.779700 0.529480 B\n0.821776 0.626221 0.541900 B\n0.321776 0.373779 0.958100 B\n0.118600 0.220300 0.970520 B\n0.799325 0.567018 0.030912 O\n0.164695 0.939489 0.010448 O\n0.032843 0.196549 0.097471 O\n0.618348 0.356060 0.063004 O\n0.358214 0.098440 0.123562 O\n0.663085 0.671799 0.179677 O\n0.944782 0.607549 0.195277 O\n0.444782 0.392451 0.304723 O\n0.163085 0.328201 0.320323 O\n0.858214 0.901560 0.376438 O\n0.118348 0.643940 0.436996 O\n0.532843 0.803451 0.402529 O\n0.664695 0.060511 0.489552 O\n0.299325 0.432982 0.469088 O\n0.700675 0.567018 0.530912 O\n0.335305 0.939489 0.510448 O\n0.467157 0.196549 0.597471 O\n0.881652 0.356060 0.563004 O\n0.141786 0.098440 0.623563 O\n0.836915 0.671799 0.679677 O\n0.555218 0.607549 0.695277 O\n0.055218 0.392451 0.804723 O\n0.336915 0.328201 0.820323 O\n0.641786 0.901560 0.876437 O\n0.381652 0.643940 0.936996 O\n0.967157 0.803451 0.902529 O\n0.835305 0.060511 0.989552 O\n0.200675 0.432982 0.969088 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.401335368060869,
"density_atomic": 0.10273674533164433,
"volume": 506.1480177529362,
"volume_molar": 5.8617204005830015,
"formula_full": "Li8 Fe8 B8 O28",
"formula_reduced": "Li2Fe2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -393.06503999,
"energy_per_atom": -7.5589430767307695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.78103999,
"band_gap": 1.9294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0055484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.555000Z",
"spacegroup": 14
},
{
"id": "mp-1245798",
"created_at": "2022-09-04T14:46:31.163590Z",
"structure_string": "Li4 Fe4 N4\n1.0\n2.742898 0.000000 -0.884729\n0.000000 9.354262 0.000000\n-1.412906 0.000000 5.008060\nLi Fe N\n4 4 4\ndirect\n0.487359 0.501339 0.737369 Li\n0.512641 0.001339 0.762631 Li\n0.512641 0.498661 0.262631 Li\n0.487359 0.998661 0.237369 Li\n0.206688 0.241660 0.956844 Fe\n0.793312 0.741660 0.543156 Fe\n0.793312 0.758340 0.043156 Fe\n0.206688 0.258340 0.456844 Fe\n0.133737 0.853092 0.883689 N\n0.866263 0.353092 0.616311 N\n0.866263 0.146908 0.116311 N\n0.133737 0.646908 0.383689 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Fe",
"N"
],
"chemical_system": "Fe-Li-N",
"density": 4.366935006503723,
"density_atomic": 0.10273748927186463,
"volume": 116.80254291834522,
"volume_molar": 5.861677954835135,
"formula_full": "Li4 Fe4 N4",
"formula_reduced": "LiFeN",
"formula_anonymous": "ABC",
"energy": -80.36929608,
"energy_per_atom": -6.69744134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.92529608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0164542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.729000Z",
"spacegroup": 62
},
{
"id": "mp-1037160",
"created_at": "2022-09-04T14:43:03.064031Z",
"structure_string": "Mg30 Ti1 Co1 O32\n1.0\n8.534745 0.000000 0.000000\n0.000000 8.543349 0.000000\n0.000000 0.000000 8.543349\nMg Ti Co O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.244673 0.244673 Mg\n0.000000 0.244673 0.755327 Mg\n0.000000 0.755327 0.244673 Mg\n0.000000 0.755327 0.755327 Mg\n0.500000 0.248979 0.248979 Mg\n0.500000 0.248979 0.751021 Mg\n0.500000 0.751021 0.248979 Mg\n0.500000 0.751021 0.751021 Mg\n0.248183 0.000000 0.247221 Mg\n0.248183 0.000000 0.752779 Mg\n0.252085 0.500000 0.247235 Mg\n0.252085 0.500000 0.752765 Mg\n0.751817 0.000000 0.247221 Mg\n0.751817 0.000000 0.752779 Mg\n0.747915 0.500000 0.247235 Mg\n0.747915 0.500000 0.752765 Mg\n0.248183 0.247221 0.000000 Mg\n0.252085 0.247235 0.500000 Mg\n0.248183 0.752779 0.000000 Mg\n0.252085 0.752765 0.500000 Mg\n0.751817 0.247221 0.000000 Mg\n0.747915 0.247235 0.500000 Mg\n0.751817 0.752779 0.000000 Mg\n0.747915 0.752765 0.500000 Mg\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Co\n0.260571 0.000000 0.000000 O\n0.250555 0.000000 0.500000 O\n0.250555 0.500000 0.000000 O\n0.248954 0.500000 0.500000 O\n0.739429 0.000000 0.000000 O\n0.749445 0.000000 0.500000 O\n0.749445 0.500000 0.000000 O\n0.751046 0.500000 0.500000 O\n0.249272 0.251044 0.251044 O\n0.249272 0.251044 0.748956 O\n0.249272 0.748956 0.251044 O\n0.249272 0.748956 0.748956 O\n0.750728 0.251044 0.251044 O\n0.750728 0.251044 0.748956 O\n0.750728 0.748956 0.251044 O\n0.750728 0.748956 0.748956 O\n0.000000 0.000000 0.261845 O\n0.000000 0.000000 0.738155 O\n0.000000 0.500000 0.254911 O\n0.000000 0.500000 0.745089 O\n0.500000 0.000000 0.251837 O\n0.500000 0.000000 0.748163 O\n0.500000 0.500000 0.251095 O\n0.500000 0.500000 0.748905 O\n0.000000 0.261845 0.000000 O\n0.000000 0.254911 0.500000 O\n0.000000 0.738155 0.000000 O\n0.000000 0.745089 0.500000 O\n0.500000 0.251837 0.000000 O\n0.500000 0.251095 0.500000 O\n0.500000 0.748163 0.000000 O\n0.500000 0.748905 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Ti",
"density": 3.593105025403714,
"density_atomic": 0.10273847817402722,
"volume": 622.9408994319667,
"volume_molar": 5.861621533656731,
"formula_full": "Mg30 Ti1 Co1 O32",
"formula_reduced": "Mg30TiCoO32",
"formula_anonymous": "ABC30D32",
"energy": -411.62510856,
"energy_per_atom": -6.43164232125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.00310856,
"band_gap": 0.0397999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.153000Z",
"spacegroup": 123
},
{
"id": "mp-1037923",
"created_at": "2022-09-04T14:41:17.346241Z",
"structure_string": "Mg30 Mn1 Fe1 O32\n1.0\n8.547630 0.000000 0.000000\n0.000000 8.547630 0.000000\n0.000000 0.000000 8.525988\nMg Mn Fe O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251253 0.251253 0.000000 Mg\n0.748747 0.251253 0.000000 Mg\n0.251253 0.748747 0.000000 Mg\n0.748747 0.748747 0.000000 Mg\n0.249965 0.249965 0.500000 Mg\n0.750035 0.249965 0.500000 Mg\n0.249965 0.750035 0.500000 Mg\n0.750035 0.750035 0.500000 Mg\n0.250713 0.000000 0.250475 Mg\n0.749287 0.000000 0.250475 Mg\n0.248788 0.500000 0.249882 Mg\n0.751212 0.500000 0.249882 Mg\n0.250713 0.000000 0.749525 Mg\n0.749287 0.000000 0.749525 Mg\n0.248788 0.500000 0.750118 Mg\n0.751212 0.500000 0.750118 Mg\n0.000000 0.250713 0.250475 Mg\n0.500000 0.248788 0.249882 Mg\n0.000000 0.749287 0.250475 Mg\n0.500000 0.751212 0.249882 Mg\n0.000000 0.250713 0.749525 Mg\n0.500000 0.248788 0.750118 Mg\n0.000000 0.749287 0.749525 Mg\n0.500000 0.751212 0.750118 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.256600 O\n0.500000 0.000000 0.251489 O\n0.000000 0.500000 0.251489 O\n0.500000 0.500000 0.250264 O\n0.000000 0.000000 0.743400 O\n0.500000 0.000000 0.748511 O\n0.000000 0.500000 0.748511 O\n0.500000 0.500000 0.749736 O\n0.250136 0.250136 0.249772 O\n0.749864 0.250136 0.249772 O\n0.250136 0.749864 0.249772 O\n0.749864 0.749864 0.249772 O\n0.250136 0.250136 0.750228 O\n0.749864 0.250136 0.750228 O\n0.250136 0.749864 0.750228 O\n0.749864 0.749864 0.750228 O\n0.255734 0.000000 0.000000 O\n0.744266 0.000000 0.000000 O\n0.244570 0.500000 0.000000 O\n0.755430 0.500000 0.000000 O\n0.250752 0.000000 0.500000 O\n0.749248 0.000000 0.500000 O\n0.250607 0.500000 0.500000 O\n0.749393 0.500000 0.500000 O\n0.000000 0.255734 0.000000 O\n0.500000 0.244570 0.000000 O\n0.000000 0.744266 0.000000 O\n0.500000 0.755430 0.000000 O\n0.000000 0.250752 0.500000 O\n0.500000 0.250607 0.500000 O\n0.000000 0.749248 0.500000 O\n0.500000 0.749393 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-Mn-O",
"density": 3.6038106699757186,
"density_atomic": 0.10274100925469508,
"volume": 622.925552943946,
"volume_molar": 5.861477129420742,
"formula_full": "Mg30 Mn1 Fe1 O32",
"formula_reduced": "Mg30MnFeO32",
"formula_anonymous": "ABC30D32",
"energy": -413.84527587,
"energy_per_atom": -6.46633243546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.93727587,
"band_gap": 2.932200000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.0017485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.038000Z",
"spacegroup": 123
},
{
"id": "mp-34144",
"created_at": "2022-09-04T14:39:18.921662Z",
"structure_string": "Mg6 Al12 O24\n1.0\n2.886826 -5.000130 0.000000\n2.886826 5.000130 0.000000\n0.000000 0.000000 14.159491\nMg Al O\n6 12 24\ndirect\n0.333333 0.666667 0.003963 Mg\n0.000000 0.000000 0.666455 Mg\n0.666667 0.333333 0.961518 Mg\n0.666667 0.333333 0.584329 Mg\n0.666667 0.333333 0.334534 Mg\n0.333333 0.666667 0.246325 Mg\n0.000000 0.000000 0.914154 Al\n0.497633 0.995266 0.790822 Al\n0.497633 0.502367 0.790822 Al\n0.166449 0.332898 0.457505 Al\n0.004734 0.502367 0.790822 Al\n0.333333 0.666667 0.623083 Al\n0.166449 0.833551 0.457505 Al\n0.830558 0.661117 0.125793 Al\n0.667102 0.833551 0.457505 Al\n0.830558 0.169442 0.125793 Al\n0.000000 0.000000 0.290893 Al\n0.338883 0.169442 0.125793 Al\n0.340472 0.170236 0.866894 O\n0.829764 0.170236 0.866894 O\n0.666667 0.333333 0.726062 O\n0.829764 0.659528 0.866894 O\n0.035961 0.517980 0.537099 O\n0.185826 0.371653 0.711565 O\n0.482020 0.517980 0.537099 O\n0.185826 0.814174 0.711565 O\n0.333333 0.666667 0.387584 O\n0.333333 0.666667 0.862171 O\n0.482020 0.964039 0.537099 O\n0.628347 0.814174 0.711565 O\n0.708302 0.854151 0.203085 O\n0.851690 0.703380 0.379946 O\n0.145849 0.854151 0.203085 O\n0.851690 0.148310 0.379946 O\n0.000000 0.000000 0.043074 O\n0.000000 0.000000 0.528321 O\n0.145849 0.291698 0.203085 O\n0.296620 0.148310 0.379946 O\n0.512850 0.025700 0.053848 O\n0.512850 0.487150 0.053848 O\n0.666667 0.333333 0.197980 O\n0.974300 0.487150 0.053848 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.4675357073705744,
"density_atomic": 0.10274714166355296,
"volume": 408.7704954122191,
"volume_molar": 5.861127290255517,
"formula_full": "Mg6 Al12 O24",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -314.60140449,
"energy_per_atom": -7.4905096307142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.11340449,
"band_gap": 4.5897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.833000Z",
"spacegroup": 156
},
{
"id": "mp-1034033",
"created_at": "2022-09-04T14:42:58.926250Z",
"structure_string": "Mg14 Ti1 C1 O16\n1.0\n8.513029 0.000000 0.000000\n0.000000 8.513029 0.000000\n0.000000 0.000000 4.297429\nMg Ti C O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.254051 0.500000 Mg\n-0.000000 0.745949 0.500000 Mg\n0.500000 0.257356 0.500000 Mg\n0.500000 0.742644 0.500000 Mg\n0.254051 -0.000000 0.500000 Mg\n0.257356 0.500000 0.500000 Mg\n0.745949 0.000000 0.500000 Mg\n0.742644 0.500000 0.500000 Mg\n0.256877 0.256877 0.000000 Mg\n0.256877 0.743123 -0.000000 Mg\n0.743123 0.256877 0.000000 Mg\n0.743123 0.743123 -0.000000 Mg\n-0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 C\n0.246876 0.000000 0.000000 O\n0.240674 0.500000 0.000000 O\n0.753124 0.000000 -0.000000 O\n0.759326 0.500000 0.000000 O\n0.249430 0.249430 0.500000 O\n0.249430 0.750570 0.500000 O\n0.750570 0.249430 0.500000 O\n0.750570 0.750570 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.246876 0.000000 O\n-0.000000 0.753124 0.000000 O\n0.500000 0.240674 0.000000 O\n0.500000 0.759326 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"C",
"O"
],
"chemical_system": "C-Mg-O-Ti",
"density": 3.4983835181159906,
"density_atomic": 0.10274792083356389,
"volume": 311.44182520087355,
"volume_molar": 5.8610828434718,
"formula_full": "Mg14 Ti1 C1 O16",
"formula_reduced": "Mg14TiCO16",
"formula_anonymous": "ABC14D16",
"energy": -204.82988206,
"energy_per_atom": -6.400933814375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.83788206,
"band_gap": 0.3050999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.3389106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.569000Z",
"spacegroup": 123
},
{
"id": "mp-1037409",
"created_at": "2022-09-04T14:42:47.914739Z",
"structure_string": "Mg30 Cu1 Si1 O32\n1.0\n8.532942 0.000000 0.000000\n-0.000000 8.543831 0.000000\n-0.000000 0.000000 8.543831\nMg Cu Si O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.244851 0.244851 Mg\n0.000000 0.244851 0.755149 Mg\n0.000000 0.755149 0.244851 Mg\n0.000000 0.755149 0.755149 Mg\n0.500000 0.248311 0.248311 Mg\n0.500000 0.248311 0.751689 Mg\n0.500000 0.751689 0.248311 Mg\n0.500000 0.751689 0.751689 Mg\n0.248205 0.000000 0.246578 Mg\n0.248205 0.000000 0.753422 Mg\n0.251256 0.500000 0.247771 Mg\n0.251256 0.500000 0.752229 Mg\n0.751795 0.000000 0.246578 Mg\n0.751795 -0.000000 0.753422 Mg\n0.748744 0.500000 0.247771 Mg\n0.748744 0.500000 0.752229 Mg\n0.248205 0.246578 -0.000000 Mg\n0.251256 0.247771 0.500000 Mg\n0.248205 0.753422 0.000000 Mg\n0.251256 0.752229 0.500000 Mg\n0.751795 0.246578 -0.000000 Mg\n0.748744 0.247771 0.500000 Mg\n0.751795 0.753422 0.000000 Mg\n0.748744 0.752229 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Si\n0.262810 0.000000 0.000000 O\n0.249006 0.000000 0.500000 O\n0.249006 0.500000 -0.000000 O\n0.224804 0.500000 0.500000 O\n0.737190 0.000000 -0.000000 O\n0.750994 0.000000 0.500000 O\n0.750994 0.500000 0.000000 O\n0.775196 0.500000 0.500000 O\n0.248963 0.251173 0.251173 O\n0.248963 0.251173 0.748827 O\n0.248963 0.748827 0.251173 O\n0.248963 0.748827 0.748827 O\n0.751037 0.251173 0.251173 O\n0.751037 0.251173 0.748827 O\n0.751037 0.748827 0.251173 O\n0.751037 0.748827 0.748827 O\n0.000000 0.000000 0.268776 O\n0.000000 0.000000 0.731224 O\n0.000000 0.500000 0.281484 O\n0.000000 0.500000 0.718516 O\n0.500000 0.000000 0.253339 O\n0.500000 -0.000000 0.746661 O\n0.500000 0.500000 0.254692 O\n0.500000 0.500000 0.745308 O\n0.000000 0.268776 -0.000000 O\n0.000000 0.281484 0.500000 O\n0.000000 0.731224 0.000000 O\n0.000000 0.718516 0.500000 O\n0.500000 0.253339 0.000000 O\n0.500000 0.254692 0.500000 O\n0.500000 0.746661 -0.000000 O\n0.500000 0.745308 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Mg-O-Si",
"density": 3.5530204288024345,
"density_atomic": 0.102748592586921,
"volume": 622.8795780911421,
"volume_molar": 5.8610445246785465,
"formula_full": "Mg30 Cu1 Si1 O32",
"formula_reduced": "Mg30CuSiO32",
"formula_anonymous": "ABC30D32",
"energy": -402.76094179,
"energy_per_atom": -6.29313971546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.77694179,
"band_gap": 0.4217999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.026000Z",
"spacegroup": 123
},
{
"id": "mp-530722",
"created_at": "2022-09-04T14:44:12.330020Z",
"structure_string": "Mg14 Al28 O56\n1.0\n2.884448 5.003444 0.000000\n-2.884448 5.003444 0.000000\n0.000000 3.313422 33.043490\nMg Al O\n14 28 56\ndirect\n0.000000 0.500000 0.000000 Mg\n0.806448 0.806448 0.087198 Mg\n0.500000 0.000000 0.000000 Mg\n0.089307 0.089307 0.232560 Mg\n0.375135 0.375135 0.374861 Mg\n0.768186 0.768186 0.195534 Mg\n0.660819 0.660819 0.517820 Mg\n0.053528 0.053528 0.339268 Mg\n0.946472 0.946472 0.660732 Mg\n0.339181 0.339181 0.482180 Mg\n0.231814 0.231814 0.804466 Mg\n0.624865 0.624865 0.625139 Mg\n0.910693 0.910693 0.767440 Mg\n0.193552 0.193552 0.912802 Mg\n0.522065 0.522065 0.944822 Al\n0.857576 0.857576 0.927040 Al\n0.000000 0.000000 0.000000 Al\n0.284743 0.788572 0.143251 Al\n0.142424 0.142424 0.072960 Al\n0.284242 0.284242 0.143086 Al\n0.571623 0.071368 0.285530 Al\n0.788572 0.284743 0.143251 Al\n0.477935 0.477935 0.055178 Al\n0.428529 0.428529 0.214196 Al\n0.571525 0.571525 0.285516 Al\n0.714318 0.714318 0.357030 Al\n0.071368 0.571623 0.285530 Al\n0.857159 0.857159 0.428537 Al\n0.142958 0.642797 0.571452 Al\n0.642797 0.142958 0.571452 Al\n0.357203 0.857042 0.428548 Al\n0.000000 0.000000 0.500000 Al\n0.142841 0.142841 0.571463 Al\n0.857042 0.357203 0.428548 Al\n0.428377 0.928632 0.714470 Al\n0.285682 0.285682 0.642970 Al\n0.715257 0.211428 0.856749 Al\n0.428475 0.428475 0.714484 Al\n0.571471 0.571471 0.785804 Al\n0.928632 0.428377 0.714470 Al\n0.715758 0.715758 0.856914 Al\n0.211428 0.715257 0.856749 Al\n0.689106 0.689106 0.959498 O\n0.836005 0.836005 0.028684 O\n0.168313 0.695180 0.961326 O\n0.695180 0.168313 0.961326 O\n0.304820 0.831687 0.038674 O\n0.981033 0.981033 0.110784 O\n0.163995 0.163995 0.971316 O\n0.831687 0.304820 0.038674 O\n0.109535 0.109535 0.173613 O\n0.430035 0.978477 0.110481 O\n0.310894 0.310894 0.040502 O\n0.978477 0.430035 0.110481 O\n0.588797 0.146811 0.176215 O\n0.267809 0.267809 0.251852 O\n0.146811 0.588797 0.176215 O\n0.463363 0.463363 0.110647 O\n0.712852 0.267427 0.251874 O\n0.394938 0.394938 0.315485 O\n0.267427 0.712852 0.251874 O\n0.588419 0.588419 0.176381 O\n0.875604 0.429813 0.319292 O\n0.553324 0.553324 0.394721 O\n0.429813 0.875604 0.319292 O\n0.748135 0.748135 0.255378 O\n0.680645 0.680645 0.458411 O\n0.998895 0.553041 0.394752 O\n0.875331 0.875331 0.319333 O\n0.553041 0.998895 0.394752 O\n0.161320 0.715422 0.462311 O\n0.839018 0.839018 0.537646 O\n0.966341 0.966341 0.601325 O\n0.715422 0.161320 0.462311 O\n0.033659 0.033659 0.398675 O\n0.284578 0.838680 0.537689 O\n0.160982 0.160982 0.462354 O\n0.838680 0.284578 0.537689 O\n0.446959 0.001105 0.605248 O\n0.124669 0.124669 0.680667 O\n0.001105 0.446959 0.605248 O\n0.251865 0.251865 0.744622 O\n0.319355 0.319355 0.541589 O\n0.570187 0.124396 0.680708 O\n0.446676 0.446676 0.605279 O\n0.124396 0.570187 0.680708 O\n0.732573 0.287148 0.748126 O\n0.411581 0.411581 0.823619 O\n0.287148 0.732573 0.748126 O\n0.605062 0.605062 0.684515 O\n0.536637 0.536637 0.889353 O\n0.853189 0.411203 0.823785 O\n0.411203 0.853189 0.823785 O\n0.732191 0.732191 0.748148 O\n0.021523 0.569965 0.889519 O\n0.890465 0.890465 0.826387 O\n0.569965 0.021523 0.889519 O\n0.018967 0.018967 0.889216 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.467604876256724,
"density_atomic": 0.10274919121860983,
"volume": 953.7787970660964,
"volume_molar": 5.861010377383171,
"formula_full": "Mg14 Al28 O56",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -734.29516475,
"energy_per_atom": -7.492807803571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -695.82316475,
"band_gap": 4.3367,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.792000Z",
"spacegroup": 12
}
]
}