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&page=10263",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10261",
"results": [
{
"id": "mp-1520714",
"created_at": "2022-09-04T14:42:21.779353Z",
"structure_string": "Ba4 Sr4 Eu4 W4 O24\n1.0\n8.572912 0.000000 0.000000\n0.000000 8.644320 0.000000\n0.000000 0.000000 8.631883\nBa Sr Eu W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.750000 Sr\n0.250000 0.750000 0.250000 Sr\n0.750000 0.250000 0.250000 Sr\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.000000 -0.000000 Eu\n0.000000 0.500000 -0.000000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.027663 0.209964 0.281692 O\n0.972337 0.790036 0.281692 O\n0.972337 0.209964 0.718308 O\n0.027663 0.790036 0.718308 O\n0.288823 0.029735 0.200020 O\n0.288823 0.970265 0.799980 O\n0.711177 0.970265 0.200020 O\n0.711177 0.029735 0.799980 O\n0.203538 0.292743 0.029696 O\n0.796462 0.292743 0.970304 O\n0.203538 0.707257 0.970304 O\n0.796462 0.707257 0.029696 O\n0.472337 0.290036 0.218308 O\n0.527663 0.709964 0.218308 O\n0.527663 0.290036 0.781692 O\n0.472337 0.709964 0.781692 O\n0.211177 0.470265 0.299980 O\n0.211177 0.529735 0.700020 O\n0.788823 0.529735 0.299980 O\n0.788823 0.470265 0.700020 O\n0.296462 0.207257 0.470304 O\n0.703538 0.207257 0.529696 O\n0.296462 0.792743 0.529696 O\n0.703538 0.792743 0.470304 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Eu-O-Sr-W",
"density": 6.819345660152175,
"density_atomic": 0.06253098142561878,
"volume": 639.6829073853638,
"volume_molar": 9.630651275101762,
"formula_full": "Ba4 Sr4 Eu4 W4 O24",
"formula_reduced": "BaSrEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -343.16464262,
"energy_per_atom": -8.5791160655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.92464262,
"band_gap": 0.0838999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.858000Z",
"spacegroup": 48
},
{
"id": "mp-1219644",
"created_at": "2022-09-04T14:40:33.265931Z",
"structure_string": "Ru12 W18\n1.0\n0.000000 0.000000 4.981148\n9.637569 -0.028050 0.000000\n-0.028050 9.637569 0.000000\nRu W\n12 18\ndirect\n0.508140 0.500000 0.500000 Ru\n0.001004 0.000000 0.000000 Ru\n0.498286 0.433696 0.235676 Ru\n0.498286 0.566304 0.764324 Ru\n0.000932 0.067858 0.736318 Ru\n0.000932 0.932142 0.263682 Ru\n0.498286 0.235676 0.433696 Ru\n0.498286 0.764324 0.566304 Ru\n0.000932 0.736318 0.067858 Ru\n0.000932 0.263682 0.932142 Ru\n0.250324 0.317726 0.682274 Ru\n0.250324 0.682274 0.317726 Ru\n0.498339 0.102345 0.897655 W\n0.498339 0.897655 0.102345 W\n0.999046 0.397089 0.397089 W\n0.999046 0.602911 0.602911 W\n0.498525 0.370372 0.960390 W\n0.498525 0.629628 0.039610 W\n0.001443 0.131768 0.464603 W\n0.001443 0.868232 0.535397 W\n0.498525 0.960390 0.370372 W\n0.498525 0.039610 0.629628 W\n0.001443 0.464603 0.131768 W\n0.001443 0.535397 0.868232 W\n0.748880 0.180895 0.180895 W\n0.748880 0.819105 0.819105 W\n0.749772 0.680679 0.319321 W\n0.749772 0.319321 0.680679 W\n0.250694 0.817824 0.817824 W\n0.250694 0.182176 0.182176 W\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Ru",
"W"
],
"chemical_system": "Ru-W",
"density": 16.22987018977951,
"density_atomic": 0.06484260995220424,
"volume": 462.6587366257022,
"volume_molar": 9.28732011934582,
"formula_full": "Ru12 W18",
"formula_reduced": "Ru2W3",
"formula_anonymous": "A2B3",
"energy": -343.17553574,
"energy_per_atom": -11.439184524666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.17553574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.133000Z",
"spacegroup": 35
},
{
"id": "mp-1210472",
"created_at": "2022-09-04T14:47:27.500667Z",
"structure_string": "Na12 La4 B8 O24\n1.0\n8.956058 0.000000 0.000000\n0.000000 6.751077 0.000000\n0.000000 6.550708 10.418425\nNa La B O\n12 4 8 24\ndirect\n0.937297 0.613024 0.606575 Na\n0.062703 0.386976 0.393425 Na\n0.437297 0.386976 0.893425 Na\n0.562703 0.613024 0.106575 Na\n0.236626 0.818029 0.657510 Na\n0.763374 0.181971 0.342490 Na\n0.736626 0.181971 0.842490 Na\n0.263374 0.818029 0.157510 Na\n0.311185 0.418091 0.603012 Na\n0.688815 0.581909 0.396988 Na\n0.811185 0.581909 0.896988 Na\n0.188815 0.418091 0.103012 Na\n0.113370 0.985140 0.854704 La\n0.886630 0.014860 0.145296 La\n0.613370 0.014860 0.645296 La\n0.386630 0.985140 0.354704 La\n0.098657 0.417902 0.860750 B\n0.901343 0.582098 0.139250 B\n0.598657 0.582098 0.639250 B\n0.401343 0.417902 0.360750 B\n0.431922 0.870076 0.874848 B\n0.568078 0.129924 0.125152 B\n0.931922 0.129924 0.625152 B\n0.068078 0.870076 0.374848 B\n0.364399 0.988026 0.752775 O\n0.635601 0.011974 0.247225 O\n0.864399 0.011974 0.747225 O\n0.135601 0.988026 0.252775 O\n0.101076 0.613021 0.869104 O\n0.898924 0.386979 0.130896 O\n0.601076 0.386979 0.630896 O\n0.398924 0.613021 0.369104 O\n0.348536 0.823456 0.980807 O\n0.651464 0.176544 0.019193 O\n0.848536 0.176544 0.519193 O\n0.151464 0.823456 0.480807 O\n0.481717 0.746316 0.585383 O\n0.518283 0.253684 0.414617 O\n0.981717 0.253684 0.914617 O\n0.018283 0.746316 0.085383 O\n0.079952 0.199466 0.615574 O\n0.920048 0.800534 0.384426 O\n0.579952 0.800534 0.884426 O\n0.420048 0.199466 0.115574 O\n0.210946 0.379766 0.795080 O\n0.789054 0.620234 0.204920 O\n0.710946 0.620234 0.704920 O\n0.289054 0.379766 0.295080 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"La",
"B",
"O"
],
"chemical_system": "B-La-Na-O",
"density": 3.4320922351123766,
"density_atomic": 0.07619898893900218,
"volume": 629.929618074386,
"volume_molar": 7.903176726952068,
"formula_full": "Na12 La4 B8 O24",
"formula_reduced": "Na3La(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -343.17921869,
"energy_per_atom": -7.1495670560416675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.69121869,
"band_gap": 3.7482,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.050000Z",
"spacegroup": 14
},
{
"id": "mp-27024",
"created_at": "2022-09-04T14:41:12.877449Z",
"structure_string": "Co4 P10 O32\n1.0\n6.626590 0.000000 0.000000\n0.000000 4.889074 0.000000\n0.000000 0.382543 18.507553\nCo P O\n4 10 32\ndirect\n0.822455 0.758847 0.406658 Co\n0.177545 0.241153 0.593342 Co\n0.177545 0.758847 0.906658 Co\n0.822455 0.241153 0.093342 Co\n0.452479 0.268971 0.870677 P\n0.547521 0.268971 0.370677 P\n0.124379 0.249033 0.425554 P\n0.253082 0.000000 0.750000 P\n0.746918 0.000000 0.250000 P\n0.875621 0.750967 0.574446 P\n0.547521 0.731029 0.129323 P\n0.875621 0.249033 0.925554 P\n0.452479 0.731029 0.629323 P\n0.124379 0.750967 0.074446 P\n0.974867 0.435869 0.386917 O\n0.055450 0.054297 0.067679 O\n0.025133 0.435869 0.886917 O\n0.784152 0.650646 0.504163 O\n0.689507 0.774227 0.631274 O\n0.652804 0.070246 0.421470 O\n0.594072 0.792263 0.212745 O\n0.405928 0.792263 0.712745 O\n0.347196 0.070246 0.921470 O\n0.944550 0.054297 0.567679 O\n0.215848 0.349354 0.495837 O\n0.871180 0.851562 0.306508 O\n0.652804 0.929754 0.078530 O\n0.689507 0.225773 0.868726 O\n0.310493 0.774227 0.131274 O\n0.215848 0.650646 0.004163 O\n0.310493 0.225773 0.368726 O\n0.580002 0.427845 0.117516 O\n0.419998 0.572155 0.882484 O\n0.871180 0.148438 0.193492 O\n0.405928 0.207737 0.787255 O\n0.944550 0.945703 0.932321 O\n0.025133 0.564131 0.613083 O\n0.128820 0.851562 0.806508 O\n0.784152 0.349354 0.995837 O\n0.055450 0.945703 0.432321 O\n0.974867 0.564131 0.113083 O\n0.594072 0.207737 0.287255 O\n0.580002 0.572155 0.382484 O\n0.128820 0.148438 0.693492 O\n0.347196 0.929754 0.578530 O\n0.419998 0.427845 0.617516 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.9284898196446782,
"density_atomic": 0.07671708955025096,
"volume": 599.605645491403,
"volume_molar": 7.8498034731301916,
"formula_full": "Co4 P10 O32",
"formula_reduced": "Co2P5O16",
"formula_anonymous": "A2B5C16",
"energy": -343.18572629,
"energy_per_atom": -7.460559267173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.64972629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.438000Z",
"spacegroup": 13
},
{
"id": "mp-1229198",
"created_at": "2022-09-04T14:47:23.559997Z",
"structure_string": "Ba10 Co7 Ir3 O30\n1.0\n2.889012 5.001019 0.000000\n-2.889012 5.001019 0.000000\n0.000000 0.382938 23.948906\nBa Co Ir O\n10 7 3 30\ndirect\n0.000416 0.000416 0.749859 Ba\n0.998436 0.998436 0.253770 Ba\n0.333751 0.333751 0.043048 Ba\n0.667039 0.667039 0.958918 Ba\n0.665713 0.665713 0.540460 Ba\n0.335242 0.335242 0.453903 Ba\n0.333156 0.333156 0.636806 Ba\n0.666255 0.666255 0.355755 Ba\n0.665751 0.665751 0.143046 Ba\n0.334380 0.334380 0.862330 Ba\n0.333541 0.333541 0.309894 Co\n0.997526 0.997526 0.602648 Co\n0.002287 0.002287 0.393962 Co\n0.002220 0.002220 0.104003 Co\n0.999443 0.999443 0.896780 Co\n0.000325 0.000325 0.499232 Co\n0.999925 0.999925 0.000414 Co\n0.333779 0.333779 0.197285 Ir\n0.666618 0.666618 0.803404 Ir\n0.667212 0.667212 0.696562 Ir\n0.834689 0.834689 0.650038 O\n0.346213 0.827892 0.651055 O\n0.827892 0.346213 0.651055 O\n0.156549 0.156549 0.352253 O\n0.660430 0.167523 0.350079 O\n0.167523 0.660430 0.350079 O\n0.172241 0.172241 0.151880 O\n0.661207 0.167600 0.150102 O\n0.167600 0.661207 0.150102 O\n0.826596 0.826596 0.848972 O\n0.337625 0.832148 0.849445 O\n0.832148 0.337625 0.849445 O\n0.146847 0.146847 0.551259 O\n0.697843 0.148492 0.547544 O\n0.148492 0.697843 0.547544 O\n0.856464 0.856464 0.447255 O\n0.298094 0.853101 0.451066 O\n0.853101 0.298094 0.451066 O\n0.850700 0.850700 0.047676 O\n0.298771 0.852890 0.050096 O\n0.852890 0.298771 0.050096 O\n0.149916 0.149916 0.952405 O\n0.701401 0.147954 0.950293 O\n0.147954 0.701401 0.950293 O\n0.508966 0.982334 0.749469 O\n0.509214 0.509214 0.751180 O\n0.982334 0.508966 0.749469 O\n0.482757 0.033741 0.250212 O\n0.486785 0.486785 0.246281 O\n0.033741 0.482757 0.250212 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Ir",
"O"
],
"chemical_system": "Ba-Co-Ir-O",
"density": 6.820499321281247,
"density_atomic": 0.07225143531176553,
"volume": 692.027774732081,
"volume_molar": 8.334977338532326,
"formula_full": "Ba10 Co7 Ir3 O30",
"formula_reduced": "Ba10Co7(IrO10)3",
"formula_anonymous": "A3B7C10D30",
"energy": -343.18868107000003,
"energy_per_atom": -6.863773621400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.11268107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3576228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.218000Z",
"spacegroup": 8
},
{
"id": "mp-758216",
"created_at": "2022-09-04T14:47:18.138184Z",
"structure_string": "Fe14 Si4 O24\n1.0\n-2.956712 2.956712 12.565431\n2.956712 -2.956712 12.565431\n2.956712 2.956712 -12.565431\nFe Si O\n14 4 24\ndirect\n0.875000 0.125000 0.750000 Fe\n0.375000 0.125000 0.250000 Fe\n0.207521 0.952433 0.744913 Fe\n0.207521 0.462608 0.255087 Fe\n0.750000 0.250000 0.500000 Fe\n0.047567 0.792479 0.255087 Fe\n0.537392 0.792479 0.744913 Fe\n0.875000 0.625000 0.750000 Fe\n0.875000 0.125000 0.250000 Fe\n0.212608 0.457521 0.755087 Fe\n0.702433 0.457521 0.244913 Fe\n0.000000 0.000000 0.000000 Fe\n0.542479 0.297567 0.755087 Fe\n0.542479 0.787392 0.244913 Fe\n0.081901 0.581901 0.500000 Si\n0.668099 0.668099 0.000000 Si\n0.331901 0.331901 0.000000 Si\n0.418099 0.918099 0.500000 Si\n0.120315 0.848278 0.727963 O\n0.120315 0.392352 0.272037 O\n0.629685 0.401722 0.772037 O\n0.629685 0.857648 0.227963 O\n0.473517 0.705758 0.767759 O\n0.937999 0.705758 0.232241 O\n0.438801 0.204201 0.234600 O\n0.969601 0.204201 0.765400 O\n0.795799 0.030399 0.234600 O\n0.795799 0.561199 0.765400 O\n0.294242 0.062001 0.767759 O\n0.294242 0.526483 0.232241 O\n0.598278 0.370315 0.227963 O\n0.142352 0.370315 0.772037 O\n0.607648 0.879685 0.727963 O\n0.151722 0.879685 0.272037 O\n0.455758 0.187999 0.732241 O\n0.455758 0.723517 0.267759 O\n0.954201 0.219601 0.265400 O\n0.954201 0.688801 0.734600 O\n0.311199 0.045799 0.265400 O\n0.780399 0.045799 0.734600 O\n0.276483 0.544242 0.732241 O\n0.812001 0.544242 0.267759 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.830344161970846,
"density_atomic": 0.09558590613964811,
"volume": 439.3953219278925,
"volume_molar": 6.300239233179246,
"formula_full": "Fe14 Si4 O24",
"formula_reduced": "Fe7(SiO6)2",
"formula_anonymous": "A2B7C12",
"energy": -343.18974115,
"energy_per_atom": -8.171184313095237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.11774115,
"band_gap": 0.3522000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9991522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.138000Z",
"spacegroup": 141
},
{
"id": "mp-626094",
"created_at": "2022-09-04T14:43:15.098643Z",
"structure_string": "Al8 H24 O24\n1.0\n5.005499 0.000000 0.000000\n0.363878 8.845416 0.000000\n0.061938 0.346975 9.590827\nAl H O\n8 24 24\ndirect\n0.997205 0.324423 0.502437 Al\n0.501561 0.838605 0.005530 Al\n0.981202 0.668405 0.505670 Al\n0.516165 0.175093 0.010603 Al\n0.509297 0.162855 0.498759 Al\n0.021519 0.665680 0.001926 Al\n0.478314 0.833960 0.502369 Al\n0.984698 0.332581 0.006917 Al\n0.692146 0.315133 0.285890 H\n0.891047 0.923544 0.885907 H\n0.291023 0.686556 0.704339 H\n0.200535 0.194365 0.207242 H\n0.010046 0.901504 0.389288 H\n0.429783 0.406027 0.887081 H\n0.928749 0.073749 0.616587 H\n0.640743 0.572827 0.119218 H\n0.618321 0.001153 0.291537 H\n0.901999 0.504881 0.794905 H\n0.373502 0.999090 0.705966 H\n0.348073 0.446671 0.111614 H\n0.358009 0.504918 0.395712 H\n0.137083 0.501221 0.273313 H\n0.186112 0.041969 0.898739 H\n0.664702 0.489535 0.600261 H\n0.846487 0.988541 0.113509 H\n0.090058 0.100115 0.381096 H\n0.474958 0.608957 0.882664 H\n0.790766 0.803314 0.714011 H\n0.685704 0.695120 0.293542 H\n0.814755 0.191471 0.795990 H\n0.315144 0.310129 0.703506 H\n0.186898 0.810200 0.211359 H\n0.689522 0.316373 0.392359 O\n0.821832 0.821814 0.892253 O\n0.300058 0.674934 0.602362 O\n0.185800 0.179249 0.106216 O\n0.156251 0.823288 0.388863 O\n0.314989 0.319600 0.886011 O\n0.822676 0.169916 0.610970 O\n0.705566 0.676062 0.112156 O\n0.642678 0.996162 0.394488 O\n0.864375 0.511091 0.896011 O\n0.349365 0.000504 0.603337 O\n0.159181 0.489682 0.115544 O\n0.161596 0.504489 0.382198 O\n0.375185 0.010650 0.895429 O\n0.860848 0.488910 0.602906 O\n0.650905 0.993569 0.113728 O\n0.194364 0.191024 0.385492 O\n0.335311 0.690209 0.890904 O\n0.789730 0.805332 0.610734 O\n0.669419 0.328128 0.106796 O\n0.668488 0.683723 0.396366 O\n0.837576 0.178314 0.898097 O\n0.321275 0.314781 0.599511 O\n0.187231 0.812294 0.107089 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.440235842288034,
"density_atomic": 0.13187617076811023,
"volume": 424.6407798606001,
"volume_molar": 4.566511694208406,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -343.19191064,
"energy_per_atom": -6.1284269757142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.70391064,
"band_gap": 4.3399,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.686000Z",
"spacegroup": 1
},
{
"id": "mp-772825",
"created_at": "2022-09-04T14:45:09.817790Z",
"structure_string": "Ta8 Be4 O24\n1.0\n4.942651 0.000000 0.000000\n0.000000 7.430950 0.000000\n0.000000 0.000000 11.530349\nTa Be O\n8 4 24\ndirect\n0.105522 0.496461 0.132967 Ta\n0.105522 0.003539 0.132967 Ta\n0.605522 0.996461 0.367033 Ta\n0.605522 0.503539 0.367033 Ta\n0.394478 0.496461 0.632967 Ta\n0.394478 0.003539 0.632967 Ta\n0.894478 0.996461 0.867033 Ta\n0.894478 0.503539 0.867033 Ta\n0.400807 0.250000 0.938521 Be\n0.900807 0.750000 0.561479 Be\n0.099193 0.250000 0.438521 Be\n0.599193 0.750000 0.061479 Be\n0.771917 0.575679 0.034454 O\n0.771917 0.924321 0.034454 O\n0.295762 0.750000 0.103304 O\n0.987982 0.250000 0.140537 O\n0.406232 0.065946 0.231184 O\n0.406232 0.434054 0.231184 O\n0.906232 0.934054 0.268816 O\n0.906232 0.565946 0.268816 O\n0.487982 0.750000 0.359463 O\n0.795762 0.250000 0.396696 O\n0.271917 0.075679 0.465546 O\n0.271917 0.424321 0.465546 O\n0.728083 0.575679 0.534454 O\n0.728083 0.924321 0.534454 O\n0.204238 0.750000 0.603304 O\n0.512018 0.250000 0.640537 O\n0.093768 0.065946 0.731184 O\n0.093768 0.434054 0.731184 O\n0.593768 0.565946 0.768816 O\n0.593768 0.934054 0.768816 O\n0.012018 0.750000 0.859463 O\n0.704238 0.250000 0.896696 O\n0.228083 0.075679 0.965546 O\n0.228083 0.424321 0.965546 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Be",
"O"
],
"chemical_system": "Be-O-Ta",
"density": 7.323020731237923,
"density_atomic": 0.08500721006881899,
"volume": 423.493489209393,
"volume_molar": 7.084270563784738,
"formula_full": "Ta8 Be4 O24",
"formula_reduced": "Ta2BeO6",
"formula_anonymous": "AB2C6",
"energy": -343.19819544,
"energy_per_atom": -9.533283206666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.71019544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.088000Z",
"spacegroup": 62
},
{
"id": "mp-6101",
"created_at": "2022-09-04T14:43:19.238338Z",
"structure_string": "Ba3 Nb6 Si4 O26\n1.0\n4.590706 -7.951336 0.000000\n4.590706 7.951336 0.000000\n0.000000 0.000000 7.850854\nBa Nb Si O\n3 6 4 26\ndirect\n0.000000 0.599948 0.500000 Ba\n0.400052 0.400052 0.500000 Ba\n0.599948 0.000000 0.500000 Ba\n0.238751 0.000000 0.755652 Nb\n0.761249 0.761249 0.244348 Nb\n0.000000 0.238751 0.244348 Nb\n0.000000 0.238751 0.755652 Nb\n0.761249 0.761249 0.755652 Nb\n0.238751 0.000000 0.244348 Nb\n0.666667 0.333333 0.205753 Si\n0.666667 0.333333 0.794247 Si\n0.333333 0.666667 0.794247 Si\n0.333333 0.666667 0.205753 Si\n0.000000 0.230853 0.500000 O\n0.769147 0.769147 0.500000 O\n0.230853 0.000000 0.500000 O\n0.511249 0.695355 0.283901 O\n0.304645 0.815894 0.283901 O\n0.184106 0.488751 0.283901 O\n0.488751 0.184106 0.716099 O\n0.184106 0.488751 0.716099 O\n0.511249 0.695355 0.716099 O\n0.304645 0.815894 0.716099 O\n0.695355 0.511249 0.283901 O\n0.815894 0.304645 0.283901 O\n0.815894 0.304645 0.716099 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.278898 0.000000 0.000000 O\n0.721102 0.721102 0.000000 O\n0.000000 0.278898 0.000000 O\n0.823958 0.000000 0.234765 O\n0.176042 0.176042 0.765235 O\n0.000000 0.823958 0.765235 O\n0.000000 0.823958 0.234765 O\n0.176042 0.176042 0.234765 O\n0.823958 0.000000 0.765235 O\n0.488751 0.184106 0.283901 O\n0.695355 0.511249 0.716099 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Si",
"O"
],
"chemical_system": "Ba-Nb-O-Si",
"density": 4.3393101298112144,
"density_atomic": 0.06804529858966832,
"volume": 573.1476062024597,
"volume_molar": 8.850193745662207,
"formula_full": "Ba3 Nb6 Si4 O26",
"formula_reduced": "Ba3Nb6(Si2O13)2",
"formula_anonymous": "A3B4C6D26",
"energy": -343.2086297300001,
"energy_per_atom": -8.800221275128207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.34662973,
"band_gap": 2.1421,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.823000Z",
"spacegroup": 189
},
{
"id": "mp-1205111",
"created_at": "2022-09-04T14:41:24.618454Z",
"structure_string": "Rb4 Os8 O36\n1.0\n5.894536 0.000000 0.000000\n0.000000 10.679045 0.000000\n0.000000 0.000000 13.533500\nRb Os O\n4 8 36\ndirect\n0.253126 0.617104 0.829558 Rb\n0.746874 0.382896 0.329558 Rb\n0.753126 0.882896 0.329558 Rb\n0.246874 0.117104 0.829558 Rb\n0.189549 0.601115 0.494873 Os\n0.810451 0.398885 0.994873 Os\n0.689549 0.898885 0.994873 Os\n0.310451 0.101115 0.494873 Os\n0.290306 0.686359 0.179386 Os\n0.709694 0.313641 0.679386 Os\n0.790306 0.813641 0.679386 Os\n0.209694 0.186359 0.179386 Os\n0.264868 0.848758 0.189876 O\n0.735132 0.151242 0.689876 O\n0.764868 0.651242 0.689876 O\n0.235132 0.348758 0.189876 O\n0.493257 0.618201 0.255299 O\n0.506743 0.381799 0.755299 O\n0.993257 0.881799 0.755299 O\n0.006743 0.118201 0.255299 O\n0.414755 0.865524 0.955813 O\n0.585245 0.134476 0.455813 O\n0.914755 0.634476 0.455813 O\n0.085245 0.365524 0.955813 O\n0.391938 0.711254 0.461409 O\n0.608062 0.288746 0.961409 O\n0.891938 0.788746 0.961409 O\n0.108062 0.211254 0.461409 O\n0.257949 0.618200 0.063572 O\n0.742051 0.381800 0.563572 O\n0.757949 0.881800 0.563572 O\n0.242051 0.118200 0.063572 O\n0.242940 0.976690 0.416223 O\n0.757060 0.023310 0.916223 O\n0.742940 0.523310 0.916223 O\n0.257060 0.476690 0.416223 O\n0.542368 0.859888 0.739458 O\n0.457632 0.140112 0.239458 O\n0.042368 0.640112 0.239458 O\n0.957632 0.359888 0.739458 O\n0.226753 0.528720 0.609695 O\n0.773247 0.471280 0.109695 O\n0.726753 0.971280 0.109695 O\n0.273247 0.028720 0.609695 O\n0.113898 0.742570 0.609239 O\n0.886102 0.257430 0.109239 O\n0.613898 0.757430 0.109239 O\n0.386102 0.242570 0.609239 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Rb",
"Os",
"O"
],
"chemical_system": "O-Os-Rb",
"density": 4.755448733110255,
"density_atomic": 0.05634418081575683,
"volume": 851.9069636837571,
"volume_molar": 10.688132603599572,
"formula_full": "Rb4 Os8 O36",
"formula_reduced": "RbOs2O9",
"formula_anonymous": "AB2C9",
"energy": -343.21109641000004,
"energy_per_atom": -7.150231175208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.47909641,
"band_gap": 0.9617,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8999794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.482000Z",
"spacegroup": 33
},
{
"id": "mp-1516543",
"created_at": "2022-09-04T14:43:08.374190Z",
"structure_string": "Ba4 Sr4 Eu4 Nb4 O24\n1.0\n8.522197 0.000000 0.000000\n0.000000 8.524025 0.000000\n0.000000 0.000000 8.541478\nBa Sr Eu Nb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.749092 0.747381 0.749727 Eu\n0.250908 0.252619 0.749727 Eu\n0.250908 0.747381 0.250273 Eu\n0.749092 0.252619 0.250273 Eu\n0.249514 0.253671 0.250723 Nb\n0.750486 0.746329 0.250723 Nb\n0.750486 0.253671 0.749277 Nb\n0.249514 0.746329 0.749277 Nb\n0.016365 0.224289 0.276159 O\n0.983635 0.775711 0.276159 O\n0.983635 0.224289 0.723841 O\n0.016365 0.775711 0.723841 O\n0.273508 0.018488 0.221965 O\n0.273508 0.981512 0.778035 O\n0.726492 0.981512 0.221965 O\n0.726492 0.018488 0.778035 O\n0.214798 0.285453 0.017095 O\n0.785202 0.285453 0.982905 O\n0.214798 0.714547 0.982905 O\n0.785202 0.714547 0.017095 O\n0.481543 0.291053 0.213377 O\n0.518457 0.708947 0.213377 O\n0.518457 0.291053 0.786623 O\n0.481543 0.708947 0.786623 O\n0.215027 0.483384 0.292836 O\n0.215027 0.516616 0.707164 O\n0.784973 0.516616 0.292836 O\n0.784973 0.483384 0.707164 O\n0.290876 0.217622 0.481921 O\n0.709124 0.217622 0.518079 O\n0.290876 0.782378 0.518079 O\n0.709124 0.782378 0.481921 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ba-Eu-Nb-O-Sr",
"density": 6.056940374196064,
"density_atomic": 0.06446599360118273,
"volume": 620.4821761913577,
"volume_molar": 9.341577510238691,
"formula_full": "Ba4 Sr4 Eu4 Nb4 O24",
"formula_reduced": "BaSrEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -343.21757495,
"energy_per_atom": -8.58043937375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.72957495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.313000Z",
"spacegroup": 16
},
{
"id": "mp-559346",
"created_at": "2022-09-04T14:41:47.825271Z",
"structure_string": "K6 Nb6 Si4 O26\n1.0\n4.623291 -8.007775 0.000000\n4.623291 8.007775 0.000000\n0.000000 0.000000 7.966456\nK Nb Si O\n6 6 4 26\ndirect\n0.383831 0.967716 0.250000 K\n0.616169 0.583885 0.750000 K\n0.032284 0.416115 0.250000 K\n0.583885 0.616169 0.250000 K\n0.416115 0.032284 0.750000 K\n0.967716 0.383831 0.750000 K\n0.761800 0.000000 0.500000 Nb\n0.761800 0.000000 0.000000 Nb\n0.238200 0.238200 0.000000 Nb\n0.238200 0.238200 0.500000 Nb\n0.000000 0.761800 0.500000 Nb\n0.000000 0.761800 0.000000 Nb\n0.333333 0.666667 0.955315 Si\n0.666667 0.333333 0.044685 Si\n0.666667 0.333333 0.455315 Si\n0.333333 0.666667 0.544685 Si\n0.488354 0.307437 0.980284 O\n0.988798 0.743080 0.250000 O\n0.011202 0.754281 0.750000 O\n0.743080 0.988798 0.750000 O\n0.754281 0.011202 0.250000 O\n0.511646 0.819083 0.480284 O\n0.180917 0.692563 0.019716 O\n0.245719 0.256920 0.750000 O\n0.819083 0.511646 0.980284 O\n0.692563 0.180917 0.519716 O\n0.824761 0.824761 0.500000 O\n0.824761 0.824761 0.000000 O\n0.692563 0.180917 0.980284 O\n0.256920 0.245719 0.250000 O\n0.819083 0.511646 0.519716 O\n0.307437 0.488354 0.019716 O\n0.511646 0.819083 0.019716 O\n0.307437 0.488354 0.480284 O\n0.175239 0.000000 0.500000 O\n0.180917 0.692563 0.480284 O\n0.666667 0.333333 0.250000 O\n0.000000 0.175239 0.500000 O\n0.488354 0.307437 0.519716 O\n0.000000 0.175239 0.000000 O\n0.175239 0.000000 0.000000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"Nb",
"Si",
"O"
],
"chemical_system": "K-Nb-O-Si",
"density": 3.7169044051624742,
"density_atomic": 0.07120181120888754,
"volume": 589.8726350764163,
"volume_molar": 8.457847711672125,
"formula_full": "K6 Nb6 Si4 O26",
"formula_reduced": "K3Nb3Si2O13",
"formula_anonymous": "A2B3C3D13",
"energy": -343.22382706,
"energy_per_atom": -8.171995882380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.36182706,
"band_gap": 2.0917000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28Z",
"spacegroup": 190
}
]
}