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=spacegroup&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=12167",
"results": [
{
"id": "mp-780561",
"created_at": "2022-09-04T14:39:59.109884Z",
"structure_string": "La12 Ga20 O48\n1.0\n-6.389434 6.389434 6.389434\n6.389434 -6.389434 6.389434\n6.389434 6.389434 -6.389434\nLa Ga O\n12 20 48\ndirect\n0.750000 0.125000 0.375000 La\n0.875000 0.625000 0.250000 La\n0.375000 0.125000 0.250000 La\n0.250000 0.375000 0.125000 La\n0.125000 0.250000 0.375000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.750000 0.125000 La\n0.875000 0.750000 0.625000 La\n0.750000 0.625000 0.875000 La\n0.125000 0.375000 0.750000 La\n0.625000 0.875000 0.750000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.250000 0.125000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.875000 0.125000 0.750000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.375000 0.250000 0.625000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.625000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.000000 0.500000 0.500000 Ga\n0.375000 0.625000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.125000 0.750000 0.875000 Ga\n0.903261 0.021006 0.320903 O\n0.882255 0.403261 0.082359 O\n0.917641 0.299897 0.320903 O\n0.978994 0.679097 0.096739 O\n0.917641 0.117745 0.596739 O\n0.582359 0.179097 0.200103 O\n0.617745 0.417641 0.096739 O\n0.200103 0.117745 0.021006 O\n0.596739 0.179097 0.478994 O\n0.700103 0.679097 0.082359 O\n0.903261 0.382255 0.582359 O\n0.679097 0.082359 0.700103 O\n0.117745 0.021006 0.200103 O\n0.820903 0.521006 0.403261 O\n0.478994 0.382255 0.299897 O\n0.478994 0.596739 0.179097 O\n0.021006 0.200103 0.117745 O\n0.417641 0.096739 0.617745 O\n0.820903 0.799897 0.417641 O\n0.382255 0.299897 0.478994 O\n0.679097 0.096739 0.978994 O\n0.799897 0.417641 0.820903 O\n0.700103 0.521006 0.617745 O\n0.596739 0.917641 0.117745 O\n0.299897 0.478994 0.382255 O\n0.200103 0.582359 0.179097 O\n0.403261 0.082359 0.882255 O\n0.617745 0.700103 0.521006 O\n0.320903 0.903261 0.021006 O\n0.179097 0.200103 0.582359 O\n0.521006 0.403261 0.820903 O\n0.582359 0.903261 0.382255 O\n0.978994 0.799897 0.882255 O\n0.521006 0.617745 0.700103 O\n0.882255 0.978994 0.799897 O\n0.320903 0.917641 0.299897 O\n0.179097 0.478994 0.596739 O\n0.403261 0.820903 0.521006 O\n0.299897 0.320903 0.917641 O\n0.096739 0.617745 0.417641 O\n0.799897 0.882255 0.978994 O\n0.382255 0.582359 0.903261 O\n0.417641 0.820903 0.799897 O\n0.082359 0.882255 0.403261 O\n0.021006 0.320903 0.903261 O\n0.082359 0.700103 0.679097 O\n0.117745 0.596739 0.917641 O\n0.096739 0.978994 0.679097 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"La",
"Ga",
"O"
],
"chemical_system": "Ga-La-O",
"density": 6.0942599378926285,
"density_atomic": 0.07667306603830937,
"volume": 1043.3911689409726,
"volume_molar": 7.854310608879346,
"formula_full": "La12 Ga20 O48",
"formula_reduced": "La3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.14338131,
"energy_per_atom": -7.389292266375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.16738131,
"band_gap": 2.869,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.942000Z",
"spacegroup": 230
},
{
"id": "mp-1154711",
"created_at": "2022-09-04T14:39:59.877908Z",
"structure_string": "Ca12 Si12 W8 O48\n1.0\n-6.238247 6.238247 6.238247\n6.238247 -6.238247 6.238247\n6.238247 6.238247 -6.238247\nCa Si W O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.592105 0.890520 0.379772 O\n0.379772 0.592105 0.890520 O\n0.287667 0.298415 0.907895 O\n0.489252 0.609480 0.201585 O\n0.298415 0.890520 0.010748 O\n0.120228 0.010748 0.212333 O\n0.379772 0.287667 0.489252 O\n0.890520 0.379772 0.592105 O\n0.201585 0.212333 0.592105 O\n0.489252 0.379772 0.287667 O\n0.890520 0.010748 0.298415 O\n0.609480 0.907895 0.120228 O\n0.907895 0.120228 0.609480 O\n0.287667 0.489252 0.379772 O\n0.592105 0.201585 0.212333 O\n0.212333 0.592105 0.201585 O\n0.010748 0.298415 0.890520 O\n0.907895 0.287667 0.298415 O\n0.010748 0.212333 0.120228 O\n0.798415 0.787667 0.407895 O\n0.201585 0.489252 0.609480 O\n0.609480 0.201585 0.489252 O\n0.212333 0.120228 0.010748 O\n0.120228 0.609480 0.907895 O\n0.407895 0.109480 0.620228 O\n0.620228 0.407895 0.109480 O\n0.712333 0.701585 0.092105 O\n0.510748 0.390520 0.798415 O\n0.701585 0.109480 0.989252 O\n0.879772 0.989252 0.787667 O\n0.620228 0.712333 0.510748 O\n0.109480 0.620228 0.407895 O\n0.879772 0.390520 0.092105 O\n0.787667 0.879772 0.989252 O\n0.390520 0.798415 0.510748 O\n0.701585 0.092105 0.712333 O\n0.798415 0.510748 0.390520 O\n0.989252 0.787667 0.879772 O\n0.092105 0.712333 0.701585 O\n0.989252 0.701585 0.109480 O\n0.787667 0.407895 0.798415 O\n0.407895 0.798415 0.787667 O\n0.712333 0.510748 0.620228 O\n0.092105 0.879772 0.390520 O\n0.390520 0.092105 0.879772 O\n0.109480 0.989252 0.701585 O\n0.510748 0.620228 0.712333 O\n0.298415 0.907895 0.287667 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Si",
"W",
"O"
],
"chemical_system": "Ca-O-Si-W",
"density": 5.226940717484436,
"density_atomic": 0.08238389034318863,
"volume": 971.0636347317661,
"volume_molar": 7.3098523690899,
"formula_full": "Ca12 Si12 W8 O48",
"formula_reduced": "Ca3Si3(WO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -669.59476054,
"energy_per_atom": -8.36993450675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.11476054,
"band_gap": 2.4811999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0596038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.486000Z",
"spacegroup": 230
},
{
"id": "mp-1013842",
"created_at": "2022-09-04T14:40:05.274053Z",
"structure_string": "Na12 Mn8 Ge12 O48\n1.0\n10.019062 0.001092 -3.542597\n-5.007798 8.673171 -3.540367\n-0.000998 0.001000 10.624966\nNa Mn Ge O\n12 8 12 48\ndirect\n0.625029 0.250036 0.874901 Na\n0.875217 0.750432 0.625041 Na\n0.749967 0.625007 0.875073 Na\n0.249764 0.875191 0.624762 Na\n0.874996 0.625372 0.250134 Na\n0.625149 0.875084 0.750125 Na\n0.374971 0.749964 0.125098 Na\n0.124783 0.249568 0.374958 Na\n0.250033 0.374993 0.124927 Na\n0.750236 0.124810 0.375238 Na\n0.125004 0.374628 0.749866 Na\n0.374850 0.124916 0.249874 Na\n0.500001 0.500000 0.499999 Mn\n0.500002 0.500002 0.000000 Mn\n0.499999 0.000000 0.500001 Mn\n0.000000 0.499999 0.499998 Mn\n0.500001 0.000001 0.000001 Mn\n0.000000 0.000001 0.500001 Mn\n0.000000 0.500001 0.000000 Mn\n0.000001 0.999999 0.999999 Mn\n0.874933 0.124838 0.749770 Ge\n0.125064 0.875157 0.250229 Ge\n0.250074 0.624990 0.375003 Ge\n0.124993 0.749981 0.875048 Ge\n0.750194 0.875080 0.125158 Ge\n0.374825 0.249877 0.625013 Ge\n0.625178 0.750124 0.374990 Ge\n0.875004 0.250020 0.124954 Ge\n0.249807 0.124918 0.874842 Ge\n0.749925 0.375011 0.624997 Ge\n0.374946 0.624997 0.750030 Ge\n0.625052 0.375001 0.249972 Ge\n0.805384 0.417901 0.818690 O\n0.081084 0.886660 0.400252 O\n0.681312 0.099187 0.986693 O\n0.694741 0.513543 0.612579 O\n0.694462 0.681136 0.081528 O\n0.513266 0.612464 0.694620 O\n0.099336 0.612652 0.418043 O\n0.612048 0.694617 0.513228 O\n0.400832 0.818740 0.513536 O\n0.887042 0.986633 0.805490 O\n0.986471 0.805214 0.887246 O\n0.081987 0.694609 0.681271 O\n0.612752 0.417952 0.099192 O\n0.513218 0.400888 0.818717 O\n0.681293 0.082155 0.694493 O\n0.418466 0.099587 0.612958 O\n0.818751 0.513352 0.400682 O\n0.401146 0.082556 0.887953 O\n0.099790 0.986434 0.680883 O\n0.599168 0.181258 0.486462 O\n0.986851 0.681403 0.098911 O\n0.819112 0.805569 0.418924 O\n0.887422 0.400973 0.082198 O\n0.805521 0.887653 0.986769 O\n0.194616 0.582098 0.181308 O\n0.918914 0.113339 0.599749 O\n0.318690 0.900814 0.013309 O\n0.305259 0.486457 0.387421 O\n0.305541 0.318867 0.918475 O\n0.486733 0.387536 0.305380 O\n0.900664 0.387346 0.581954 O\n0.387952 0.305386 0.486773 O\n0.194478 0.112348 0.013230 O\n0.112577 0.599030 0.917802 O\n0.180889 0.194432 0.581077 O\n0.582227 0.181226 0.194810 O\n0.013150 0.318597 0.901090 O\n0.900212 0.013569 0.319118 O\n0.598855 0.917445 0.112047 O\n0.181247 0.486647 0.599317 O\n0.581533 0.900414 0.387042 O\n0.318707 0.917844 0.305507 O\n0.486782 0.599112 0.181284 O\n0.387247 0.582047 0.900808 O\n0.918012 0.305390 0.318726 O\n0.013531 0.194786 0.112754 O\n0.112957 0.013365 0.194508 O\n0.417773 0.818774 0.805190 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Mn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-Na-O",
"density": 4.235216317163896,
"density_atomic": 0.08664021635162017,
"volume": 923.358728414625,
"volume_molar": 6.950745293109355,
"formula_full": "Na12 Mn8 Ge12 O48",
"formula_reduced": "Na3Mn2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -538.09005945,
"energy_per_atom": -6.726125743125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.7700594500001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.447000Z",
"spacegroup": 230
},
{
"id": "mp-19710",
"created_at": "2022-09-04T14:40:03.776418Z",
"structure_string": "Tb12 Fe20 O48\n1.0\n-6.286274 6.286274 6.286274\n6.286274 -6.286274 6.286274\n6.286274 6.286274 -6.286274\nTb Fe O\n12 20 48\ndirect\n0.625000 0.250000 0.875000 Tb\n0.250000 0.875000 0.625000 Tb\n0.625000 0.875000 0.750000 Tb\n0.375000 0.750000 0.125000 Tb\n0.750000 0.125000 0.375000 Tb\n0.375000 0.125000 0.250000 Tb\n0.125000 0.250000 0.375000 Tb\n0.250000 0.375000 0.125000 Tb\n0.125000 0.375000 0.750000 Tb\n0.875000 0.750000 0.625000 Tb\n0.750000 0.625000 0.875000 Tb\n0.875000 0.625000 0.250000 Tb\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.375000 0.250000 0.625000 Fe\n0.250000 0.625000 0.375000 Fe\n0.875000 0.125000 0.750000 Fe\n0.625000 0.750000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.125000 0.875000 0.250000 Fe\n0.125000 0.750000 0.875000 Fe\n0.750000 0.875000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.875000 0.250000 0.125000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.625000 0.750000 Fe\n0.405511 0.083302 0.877411 O\n0.416698 0.822209 0.794109 O\n0.677791 0.094489 0.971900 O\n0.594489 0.916698 0.122589 O\n0.583302 0.177791 0.205891 O\n0.322209 0.905511 0.028100 O\n0.528100 0.405511 0.822209 O\n0.094489 0.622589 0.416698 O\n0.877411 0.971900 0.794109 O\n0.471900 0.594489 0.177791 O\n0.905511 0.377411 0.583302 O\n0.122589 0.028100 0.205891 O\n0.822209 0.528100 0.405511 O\n0.971900 0.794109 0.877411 O\n0.705891 0.677791 0.083302 O\n0.177791 0.471900 0.594489 O\n0.028100 0.205891 0.122589 O\n0.294109 0.322209 0.916698 O\n0.794109 0.877411 0.971900 O\n0.622589 0.416698 0.094489 O\n0.083302 0.705891 0.677791 O\n0.205891 0.122589 0.028100 O\n0.377411 0.583302 0.905511 O\n0.916698 0.294109 0.322209 O\n0.677791 0.083302 0.705891 O\n0.416698 0.094489 0.622589 O\n0.405511 0.822209 0.528100 O\n0.322209 0.916698 0.294109 O\n0.583302 0.905511 0.377411 O\n0.594489 0.177791 0.471900 O\n0.877411 0.405511 0.083302 O\n0.094489 0.971900 0.677791 O\n0.528100 0.622589 0.705891 O\n0.122589 0.594489 0.916698 O\n0.905511 0.028100 0.322209 O\n0.471900 0.377411 0.294109 O\n0.705891 0.528100 0.622589 O\n0.971900 0.677791 0.094489 O\n0.822209 0.794109 0.416698 O\n0.294109 0.471900 0.377411 O\n0.028100 0.322209 0.905511 O\n0.177791 0.205891 0.583302 O\n0.083302 0.877411 0.405511 O\n0.622589 0.705891 0.528100 O\n0.794109 0.416698 0.822209 O\n0.916698 0.122589 0.594489 O\n0.377411 0.294109 0.471900 O\n0.205891 0.583302 0.177791 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Tb",
"density": 6.336868534336372,
"density_atomic": 0.0805100461455026,
"volume": 993.6648136484631,
"volume_molar": 7.479986720062767,
"formula_full": "Tb12 Fe20 O48",
"formula_reduced": "Tb3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -665.94171491,
"energy_per_atom": -8.324271436375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.84571491,
"band_gap": 1.7775000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 99.9864973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.302000Z",
"spacegroup": 230
},
{
"id": "mp-1324167",
"created_at": "2022-09-04T14:40:04.020296Z",
"structure_string": "Y8 Fe12 Si12 O48\n1.0\n-6.173316 6.173316 6.173316\n6.173316 -6.173316 6.173316\n6.173316 6.173316 -6.173316\nY Fe Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.875000 0.750000 0.625000 Fe\n0.875000 0.625000 0.250000 Fe\n0.625000 0.875000 0.750000 Fe\n0.250000 0.875000 0.625000 Fe\n0.750000 0.625000 0.875000 Fe\n0.625000 0.250000 0.875000 Fe\n0.125000 0.250000 0.375000 Fe\n0.125000 0.375000 0.750000 Fe\n0.375000 0.125000 0.250000 Fe\n0.750000 0.125000 0.375000 Fe\n0.250000 0.375000 0.125000 Fe\n0.375000 0.750000 0.125000 Fe\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.597675 0.892919 0.371839 O\n0.371839 0.597675 0.892919 O\n0.274165 0.295244 0.902325 O\n0.478920 0.607081 0.204756 O\n0.295244 0.892919 0.021080 O\n0.128161 0.021080 0.225835 O\n0.371839 0.274165 0.478920 O\n0.892919 0.371839 0.597675 O\n0.204756 0.225835 0.597675 O\n0.478920 0.371839 0.274165 O\n0.892919 0.021080 0.295244 O\n0.607081 0.902325 0.128161 O\n0.902325 0.128161 0.607081 O\n0.274165 0.478920 0.371839 O\n0.597675 0.204756 0.225835 O\n0.225835 0.597675 0.204756 O\n0.021080 0.295244 0.892919 O\n0.902325 0.274165 0.295244 O\n0.021080 0.225835 0.128161 O\n0.795244 0.774165 0.402325 O\n0.295244 0.902325 0.274165 O\n0.607081 0.204756 0.478920 O\n0.225835 0.128161 0.021080 O\n0.128161 0.607081 0.902325 O\n0.402325 0.107081 0.628161 O\n0.628161 0.402325 0.107081 O\n0.725835 0.704756 0.097675 O\n0.521080 0.392919 0.795244 O\n0.704756 0.107081 0.978920 O\n0.871839 0.978920 0.774165 O\n0.628161 0.725835 0.521080 O\n0.107081 0.628161 0.402325 O\n0.871839 0.392919 0.097675 O\n0.774165 0.871839 0.978920 O\n0.392919 0.795244 0.521080 O\n0.704756 0.097675 0.725835 O\n0.795244 0.521080 0.392919 O\n0.978920 0.774165 0.871839 O\n0.097675 0.725835 0.704756 O\n0.978920 0.704756 0.107081 O\n0.774165 0.402325 0.795244 O\n0.402325 0.795244 0.774165 O\n0.725835 0.521080 0.628161 O\n0.097675 0.871839 0.392919 O\n0.392919 0.097675 0.871839 O\n0.107081 0.978920 0.704756 O\n0.521080 0.628161 0.725835 O\n0.204756 0.478920 0.607081 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si-Y",
"density": 4.387344972577824,
"density_atomic": 0.08501087200262744,
"volume": 941.0561039478272,
"volume_molar": 7.083965401288759,
"formula_full": "Y8 Fe12 Si12 O48",
"formula_reduced": "Y2Fe3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -682.11850766,
"energy_per_atom": -8.52648134575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.07050766,
"band_gap": 3.8458,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9991934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.755000Z",
"spacegroup": 230
},
{
"id": "mp-1364379",
"created_at": "2022-09-04T14:40:04.748288Z",
"structure_string": "Si12 Ni12 O48\n1.0\n-5.788234 5.788234 5.788234\n5.788234 -5.788234 5.788234\n5.788234 5.788234 -5.788234\nSi Ni O\n12 12 48\ndirect\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.625000 0.250000 Ni\n0.625000 0.250000 0.875000 Ni\n0.875000 0.750000 0.625000 Ni\n0.750000 0.625000 0.875000 Ni\n0.250000 0.875000 0.625000 Ni\n0.625000 0.875000 0.750000 Ni\n0.125000 0.375000 0.750000 Ni\n0.375000 0.750000 0.125000 Ni\n0.125000 0.250000 0.375000 Ni\n0.250000 0.375000 0.125000 Ni\n0.750000 0.125000 0.375000 Ni\n0.375000 0.125000 0.250000 Ni\n0.467068 0.368730 0.270813 O\n0.303745 0.901662 0.032932 O\n0.598338 0.902083 0.131270 O\n0.597917 0.196255 0.229187 O\n0.131270 0.032932 0.229187 O\n0.196255 0.229187 0.597917 O\n0.196255 0.467068 0.598338 O\n0.229187 0.597917 0.196255 O\n0.368730 0.597917 0.901662 O\n0.902083 0.270813 0.303745 O\n0.270813 0.303745 0.902083 O\n0.229187 0.131270 0.032932 O\n0.467068 0.598338 0.196255 O\n0.901662 0.368730 0.597917 O\n0.032932 0.229187 0.131270 O\n0.598338 0.196255 0.467068 O\n0.597917 0.901662 0.368730 O\n0.032932 0.303745 0.901662 O\n0.902083 0.131270 0.598338 O\n0.631270 0.402083 0.098338 O\n0.368730 0.270813 0.467068 O\n0.270813 0.467068 0.368730 O\n0.901662 0.032932 0.303745 O\n0.303745 0.902083 0.270813 O\n0.532932 0.631270 0.729187 O\n0.696255 0.098338 0.967068 O\n0.401662 0.097917 0.868730 O\n0.402083 0.803745 0.770813 O\n0.868730 0.967068 0.770813 O\n0.803745 0.770813 0.402083 O\n0.803745 0.532932 0.401662 O\n0.770813 0.402083 0.803745 O\n0.696255 0.097917 0.729187 O\n0.098338 0.967068 0.696255 O\n0.729187 0.532932 0.631270 O\n0.631270 0.729187 0.532932 O\n0.868730 0.401662 0.097917 O\n0.097917 0.868730 0.401662 O\n0.967068 0.696255 0.098338 O\n0.402083 0.098338 0.631270 O\n0.401662 0.803745 0.532932 O\n0.967068 0.770813 0.868730 O\n0.098338 0.631270 0.402083 O\n0.532932 0.401662 0.803745 O\n0.770813 0.868730 0.967068 O\n0.729187 0.696255 0.097917 O\n0.097917 0.729187 0.696255 O\n0.131270 0.598338 0.902083 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Si",
"density": 3.873162961125677,
"density_atomic": 0.09281844006079634,
"volume": 775.7079299419361,
"volume_molar": 6.488086587164663,
"formula_full": "Si12 Ni12 O48",
"formula_reduced": "SiNiO4",
"formula_anonymous": "ABC4",
"energy": -481.55828136,
"energy_per_atom": -6.688309463333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.09028136000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.988000Z",
"spacegroup": 230
},
{
"id": "mp-1012670",
"created_at": "2022-09-04T14:40:07.669820Z",
"structure_string": "Na12 Ti8 Ge12 O48\n1.0\n-6.211315 6.211315 6.211315\n6.211315 -6.211315 6.211315\n6.211315 6.211315 -6.211315\nNa Ti Ge O\n12 8 12 48\ndirect\n0.750000 0.625000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.510197 0.397572 0.816480 O\n0.816480 0.510197 0.397572 O\n0.806282 0.887375 0.989803 O\n0.418907 0.102428 0.612625 O\n0.887375 0.397572 0.081093 O\n0.683520 0.081093 0.693718 O\n0.816480 0.806282 0.418907 O\n0.397572 0.816480 0.510197 O\n0.612625 0.693718 0.510197 O\n0.418907 0.816480 0.806282 O\n0.397572 0.081093 0.887375 O\n0.102428 0.989803 0.683520 O\n0.989803 0.683520 0.102428 O\n0.806282 0.418907 0.816480 O\n0.510197 0.612625 0.693718 O\n0.693718 0.510197 0.612625 O\n0.081093 0.887375 0.397572 O\n0.989803 0.806282 0.887375 O\n0.081093 0.693718 0.683520 O\n0.387375 0.306282 0.489803 O\n0.612625 0.418907 0.102428 O\n0.102428 0.612625 0.418907 O\n0.693718 0.683520 0.081093 O\n0.683520 0.102428 0.989803 O\n0.489803 0.602428 0.183520 O\n0.183520 0.489803 0.602428 O\n0.193718 0.112625 0.010197 O\n0.581093 0.897572 0.387375 O\n0.112625 0.602428 0.918907 O\n0.316480 0.918907 0.306282 O\n0.183520 0.193718 0.581093 O\n0.602428 0.183520 0.489803 O\n0.316480 0.897572 0.010197 O\n0.306282 0.316480 0.918907 O\n0.897572 0.387375 0.581093 O\n0.112625 0.010197 0.193718 O\n0.387375 0.581093 0.897572 O\n0.918907 0.306282 0.316480 O\n0.010197 0.193718 0.112625 O\n0.918907 0.112625 0.602428 O\n0.306282 0.489803 0.387375 O\n0.489803 0.387375 0.306282 O\n0.193718 0.581093 0.183520 O\n0.010197 0.316480 0.897572 O\n0.897572 0.010197 0.316480 O\n0.602428 0.918907 0.112625 O\n0.581093 0.183520 0.193718 O\n0.887375 0.989803 0.806282 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O-Ti",
"density": 3.9817705475582748,
"density_atomic": 0.08346018286832145,
"volume": 958.5409143689426,
"volume_molar": 7.2155853881861,
"formula_full": "Na12 Ti8 Ge12 O48",
"formula_reduced": "Na3Ti2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -569.90540029,
"energy_per_atom": -7.123817503625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -536.92940029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0085514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.723000Z",
"spacegroup": 230
},
{
"id": "mp-6672",
"created_at": "2022-09-04T14:40:06.066130Z",
"structure_string": "Ca12 Fe8 Si12 O48\n1.0\n-6.096541 6.096541 6.096541\n6.096541 -6.096541 6.096541\n6.096541 6.096541 -6.096541\nCa Fe Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.587822 0.892821 0.383447 O\n0.383447 0.587822 0.892821 O\n0.295625 0.304999 0.912178 O\n0.490626 0.607179 0.195001 O\n0.304999 0.892821 0.009374 O\n0.116553 0.009374 0.204375 O\n0.383447 0.295625 0.490626 O\n0.892821 0.383447 0.587822 O\n0.195001 0.204375 0.587822 O\n0.490626 0.383447 0.295625 O\n0.892821 0.009374 0.304999 O\n0.607179 0.912178 0.116553 O\n0.912178 0.116553 0.607179 O\n0.295625 0.490626 0.383447 O\n0.587822 0.195001 0.204375 O\n0.204375 0.587822 0.195001 O\n0.009374 0.304999 0.892821 O\n0.912178 0.295625 0.304999 O\n0.009374 0.204375 0.116553 O\n0.804999 0.795625 0.412178 O\n0.195001 0.490626 0.607179 O\n0.607179 0.195001 0.490626 O\n0.204375 0.116553 0.009374 O\n0.116553 0.607179 0.912178 O\n0.412178 0.107179 0.616553 O\n0.616553 0.412178 0.107179 O\n0.704375 0.695001 0.087822 O\n0.509374 0.392821 0.804999 O\n0.695001 0.107179 0.990626 O\n0.883447 0.990626 0.795625 O\n0.616553 0.704375 0.509374 O\n0.107179 0.616553 0.412178 O\n0.883447 0.392821 0.087822 O\n0.795625 0.883447 0.990626 O\n0.392821 0.804999 0.509374 O\n0.695001 0.087822 0.704375 O\n0.804999 0.509374 0.392821 O\n0.990626 0.795625 0.883447 O\n0.087822 0.704375 0.695001 O\n0.990626 0.695001 0.107179 O\n0.795625 0.412178 0.804999 O\n0.412178 0.804999 0.795625 O\n0.704375 0.509374 0.616553 O\n0.087822 0.883447 0.392821 O\n0.392821 0.087822 0.883447 O\n0.107179 0.990626 0.695001 O\n0.509374 0.616553 0.704375 O\n0.304999 0.912178 0.295625 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.7240066167753194,
"density_atomic": 0.08826316551909544,
"volume": 906.3803629691059,
"volume_molar": 6.82293765987481,
"formula_full": "Ca12 Fe8 Si12 O48",
"formula_reduced": "Ca3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -635.67937371,
"energy_per_atom": -7.945992171375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.65537371,
"band_gap": 2.3833,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.998814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.547000Z",
"spacegroup": 230
},
{
"id": "mp-1208580",
"created_at": "2022-09-04T14:40:07.546856Z",
"structure_string": "Sr12 Mn8 O48\n1.0\n-6.415965 6.415965 6.415965\n6.415965 -6.415965 6.415965\n6.415965 6.415965 -6.415965\nSr Mn O\n12 8 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.477839 0.399221 0.320651 O\n0.522161 0.600779 0.679349 O\n0.578570 0.157188 0.179349 O\n0.921430 0.100779 0.578618 O\n0.320651 0.477839 0.399221 O\n0.342812 0.921430 0.320651 O\n0.421430 0.842812 0.820651 O\n0.078570 0.899221 0.421382 O\n0.679349 0.522161 0.600779 O\n0.657188 0.078570 0.679349 O\n0.022161 0.342812 0.921382 O\n0.179349 0.578570 0.157188 O\n0.100779 0.022161 0.179349 O\n0.977839 0.657188 0.078618 O\n0.820651 0.421430 0.842812 O\n0.899221 0.977839 0.820651 O\n0.578618 0.921430 0.100779 O\n0.157188 0.477839 0.578618 O\n0.421382 0.078570 0.899221 O\n0.842812 0.522161 0.421382 O\n0.921382 0.022161 0.342812 O\n0.399221 0.578570 0.921382 O\n0.078618 0.977839 0.657188 O\n0.600779 0.421430 0.078618 O\n0.399221 0.320651 0.477839 O\n0.578570 0.921382 0.399221 O\n0.600779 0.679349 0.522161 O\n0.421430 0.078618 0.600779 O\n0.100779 0.578618 0.921430 O\n0.022161 0.179349 0.100779 O\n0.899221 0.421382 0.078570 O\n0.977839 0.820651 0.899221 O\n0.342812 0.921382 0.022161 O\n0.921430 0.320651 0.342812 O\n0.657188 0.078618 0.977839 O\n0.078570 0.679349 0.657188 O\n0.157188 0.179349 0.578570 O\n0.477839 0.578618 0.157188 O\n0.842812 0.820651 0.421430 O\n0.522161 0.421382 0.842812 O\n0.320651 0.342812 0.921430 O\n0.679349 0.657188 0.078570 O\n0.179349 0.100779 0.022161 O\n0.820651 0.899221 0.977839 O\n0.921382 0.399221 0.578570 O\n0.078618 0.600779 0.421430 O\n0.578618 0.157188 0.477839 O\n0.421382 0.842812 0.522161 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr",
"density": 3.5506114125131725,
"density_atomic": 0.0643669547699786,
"volume": 1056.442707954795,
"volume_molar": 9.355951017910805,
"formula_full": "Sr12 Mn8 O48",
"formula_reduced": "Sr3Mn2O12",
"formula_anonymous": "A2B3C12",
"energy": -426.41771656,
"energy_per_atom": -6.270848772941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.09771656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0396698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.408000Z",
"spacegroup": 230
},
{
"id": "mp-1329713",
"created_at": "2022-09-04T14:40:07.856784Z",
"structure_string": "Cr8 Ge12 O48\n1.0\n-5.966655 5.966655 5.966655\n5.966655 -5.966655 5.966655\n5.966655 5.966655 -5.966655\nCr Ge O\n8 12 48\ndirect\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.413024 0.822028 0.808071 O\n0.895047 0.409004 0.086976 O\n0.090996 0.986043 0.677972 O\n0.513957 0.604953 0.691929 O\n0.677972 0.086976 0.691929 O\n0.604953 0.691929 0.513957 O\n0.604953 0.413024 0.090996 O\n0.691929 0.513957 0.604953 O\n0.822028 0.513957 0.409004 O\n0.986043 0.808071 0.895047 O\n0.808071 0.895047 0.986043 O\n0.691929 0.677972 0.086976 O\n0.413024 0.090996 0.604953 O\n0.409004 0.822028 0.513957 O\n0.086976 0.691929 0.677972 O\n0.090996 0.604953 0.413024 O\n0.513957 0.409004 0.822028 O\n0.086976 0.895047 0.409004 O\n0.986043 0.677972 0.090996 O\n0.177972 0.486043 0.590996 O\n0.677972 0.090996 0.986043 O\n0.808071 0.413024 0.822028 O\n0.409004 0.086976 0.895047 O\n0.895047 0.986043 0.808071 O\n0.586976 0.177972 0.191929 O\n0.104953 0.590996 0.913024 O\n0.909004 0.013957 0.322028 O\n0.486043 0.395047 0.308071 O\n0.322028 0.913024 0.308071 O\n0.395047 0.308071 0.486043 O\n0.395047 0.586976 0.909004 O\n0.308071 0.486043 0.395047 O\n0.104953 0.013957 0.191929 O\n0.590996 0.913024 0.104953 O\n0.191929 0.586976 0.177972 O\n0.177972 0.191929 0.586976 O\n0.322028 0.909004 0.013957 O\n0.013957 0.322028 0.909004 O\n0.913024 0.104953 0.590996 O\n0.486043 0.590996 0.177972 O\n0.909004 0.395047 0.586976 O\n0.913024 0.308071 0.322028 O\n0.590996 0.177972 0.486043 O\n0.586976 0.909004 0.395047 O\n0.308071 0.322028 0.913024 O\n0.191929 0.104953 0.013957 O\n0.013957 0.191929 0.104953 O\n0.822028 0.808071 0.413024 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Cr",
"Ge",
"O"
],
"chemical_system": "Cr-Ge-O",
"density": 4.017345276199487,
"density_atomic": 0.08003061239599432,
"volume": 849.6748677060419,
"volume_molar": 7.52479654935318,
"formula_full": "Cr8 Ge12 O48",
"formula_reduced": "Cr2(GeO4)3",
"formula_anonymous": "A2B3C12",
"energy": -472.30532967,
"energy_per_atom": -6.945666612794118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.33732967,
"band_gap": 0.6136999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.224000Z",
"spacegroup": 230
},
{
"id": "mp-1212436",
"created_at": "2022-09-04T14:40:10.878847Z",
"structure_string": "Ho12 Sc8 Al12 O48\n1.0\n-6.219559 6.219559 6.219559\n6.219559 -6.219559 6.219559\n6.219559 6.219559 -6.219559\nHo Sc Al O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ho\n0.750000 0.625000 0.875000 Ho\n0.750000 0.125000 0.375000 Ho\n0.125000 0.250000 0.375000 Ho\n0.375000 0.750000 0.125000 Ho\n0.250000 0.875000 0.625000 Ho\n0.875000 0.750000 0.625000 Ho\n0.625000 0.250000 0.875000 Ho\n0.375000 0.125000 0.250000 Ho\n0.625000 0.875000 0.750000 Ho\n0.125000 0.375000 0.750000 Ho\n0.875000 0.625000 0.250000 Ho\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.474271 0.373788 0.286443 O\n0.525729 0.626212 0.713557 O\n0.587345 0.187827 0.213557 O\n0.912655 0.126212 0.600483 O\n0.286443 0.474271 0.373788 O\n0.312173 0.912655 0.286443 O\n0.412655 0.812173 0.786443 O\n0.087345 0.873788 0.399517 O\n0.713557 0.525729 0.626212 O\n0.687827 0.087345 0.713557 O\n0.025729 0.312173 0.899517 O\n0.213557 0.587345 0.187827 O\n0.126212 0.025729 0.213557 O\n0.974271 0.687827 0.100483 O\n0.786443 0.412655 0.812173 O\n0.873788 0.974271 0.786443 O\n0.600483 0.912655 0.126212 O\n0.187827 0.474271 0.600483 O\n0.399517 0.087345 0.873788 O\n0.812173 0.525729 0.399517 O\n0.899517 0.025729 0.312173 O\n0.373788 0.587345 0.899517 O\n0.100483 0.974271 0.687827 O\n0.626212 0.412655 0.100483 O\n0.373788 0.286443 0.474271 O\n0.587345 0.899517 0.373788 O\n0.626212 0.713557 0.525729 O\n0.412655 0.100483 0.626212 O\n0.126212 0.600483 0.912655 O\n0.025729 0.213557 0.126212 O\n0.873788 0.399517 0.087345 O\n0.974271 0.786443 0.873788 O\n0.312173 0.899517 0.025729 O\n0.912655 0.286443 0.312173 O\n0.687827 0.100483 0.974271 O\n0.087345 0.713557 0.687827 O\n0.187827 0.213557 0.587345 O\n0.474271 0.600483 0.187827 O\n0.812173 0.786443 0.412655 O\n0.525729 0.399517 0.812173 O\n0.286443 0.312173 0.912655 O\n0.713557 0.687827 0.087345 O\n0.213557 0.126212 0.025729 O\n0.786443 0.873788 0.974271 O\n0.899517 0.373788 0.587345 O\n0.100483 0.626212 0.412655 O\n0.600483 0.187827 0.474271 O\n0.399517 0.812173 0.525729 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ho",
"Sc",
"Al",
"O"
],
"chemical_system": "Al-Ho-O-Sc",
"density": 5.919369505676339,
"density_atomic": 0.0831287441849539,
"volume": 962.362667502919,
"volume_molar": 7.244354307339569,
"formula_full": "Ho12 Sc8 Al12 O48",
"formula_reduced": "Ho3Sc2Al3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -694.23505467,
"energy_per_atom": -8.677938183375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.25905467,
"band_gap": 4.763999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.426000Z",
"spacegroup": 230
},
{
"id": "mp-5800",
"created_at": "2022-09-04T14:40:11.100731Z",
"structure_string": "Sm12 Ga20 O48\n1.0\n-6.283298 6.283298 6.283298\n6.283298 -6.283298 6.283298\n6.283298 6.283298 -6.283298\nSm Ga O\n12 20 48\ndirect\n0.875000 0.750000 0.625000 Sm\n0.875000 0.625000 0.250000 Sm\n0.625000 0.875000 0.750000 Sm\n0.250000 0.875000 0.625000 Sm\n0.750000 0.625000 0.875000 Sm\n0.625000 0.250000 0.875000 Sm\n0.125000 0.250000 0.375000 Sm\n0.125000 0.375000 0.750000 Sm\n0.375000 0.125000 0.250000 Sm\n0.750000 0.125000 0.375000 Sm\n0.250000 0.375000 0.125000 Sm\n0.375000 0.750000 0.125000 Sm\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.125000 0.875000 0.250000 Ga\n0.250000 0.125000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.250000 0.625000 0.375000 Ga\n0.625000 0.750000 0.375000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.582231 0.904182 0.379071 O\n0.379071 0.582231 0.904182 O\n0.296840 0.321951 0.917769 O\n0.474889 0.595818 0.178049 O\n0.321951 0.904182 0.025111 O\n0.120929 0.025111 0.203160 O\n0.379071 0.296840 0.474889 O\n0.904182 0.379071 0.582231 O\n0.178049 0.203160 0.582231 O\n0.474889 0.379071 0.296840 O\n0.904182 0.025111 0.321951 O\n0.595818 0.917769 0.120929 O\n0.917769 0.120929 0.595818 O\n0.296840 0.474889 0.379071 O\n0.582231 0.178049 0.203160 O\n0.203160 0.582231 0.178049 O\n0.025111 0.321951 0.904182 O\n0.917769 0.296840 0.321951 O\n0.025111 0.203160 0.120929 O\n0.821951 0.796840 0.417769 O\n0.178049 0.474889 0.595818 O\n0.595818 0.178049 0.474889 O\n0.203160 0.120929 0.025111 O\n0.120929 0.595818 0.917769 O\n0.417769 0.095818 0.620929 O\n0.620929 0.417769 0.095818 O\n0.703160 0.678049 0.082231 O\n0.525111 0.404182 0.821951 O\n0.678049 0.095818 0.974889 O\n0.879071 0.974889 0.796840 O\n0.620929 0.703160 0.525111 O\n0.095818 0.620929 0.417769 O\n0.879071 0.404182 0.082231 O\n0.796840 0.879071 0.974889 O\n0.404182 0.821951 0.525111 O\n0.678049 0.082231 0.703160 O\n0.821951 0.525111 0.404182 O\n0.974889 0.796840 0.879071 O\n0.082231 0.703160 0.678049 O\n0.974889 0.678049 0.095818 O\n0.796840 0.417769 0.821951 O\n0.417769 0.821951 0.796840 O\n0.703160 0.525111 0.620929 O\n0.082231 0.879071 0.404182 O\n0.404182 0.082231 0.879071 O\n0.095818 0.974889 0.678049 O\n0.525111 0.620929 0.703160 O\n0.321951 0.917769 0.296840 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sm",
"density": 6.6383645004312255,
"density_atomic": 0.08062449785426254,
"volume": 992.2542419378365,
"volume_molar": 7.469368393320933,
"formula_full": "Sm12 Ga20 O48",
"formula_reduced": "Sm3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -588.74368233,
"energy_per_atom": -7.359296029125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.76768233,
"band_gap": 4.139,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0564906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.066000Z",
"spacegroup": 230
}
]
}