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=-formula_reduced&page=10371",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=10369",
"results": [
{
"id": "mp-1521419",
"created_at": "2022-09-04T14:42:52.062474Z",
"structure_string": "Ce1 Nb2 In1 O6\n1.0\n0.000000 5.692934 -0.000000\n2.846467 -2.846467 4.143671\n5.692934 0.000000 0.000000\nCe Nb In O\n1 2 1 6\ndirect\n-0.000000 -0.000000 0.000000 Ce\n0.250000 0.500000 0.250000 Nb\n0.750000 0.500000 0.750000 Nb\n0.500000 -0.000000 0.500000 In\n0.500000 -0.000000 0.000000 O\n-0.000000 -0.000000 0.500000 O\n0.437193 0.480719 0.562807 O\n0.043526 0.480719 0.956474 O\n0.562807 0.519281 0.043526 O\n0.956474 0.519281 0.437193 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Nb",
"In",
"O"
],
"chemical_system": "Ce-In-Nb-O",
"density": 6.636789639444565,
"density_atomic": 0.0744633269608071,
"volume": 134.29429503282043,
"volume_molar": 8.087391479526133,
"formula_full": "Ce1 Nb2 In1 O6",
"formula_reduced": "CeNb2InO6",
"formula_anonymous": "ABC2D6",
"energy": -85.81374824,
"energy_per_atom": -8.581374824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.69174823999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1310366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.450000Z",
"spacegroup": 121
},
{
"id": "mp-729466",
"created_at": "2022-09-04T14:39:08.897786Z",
"structure_string": "Ce2 N16 O36\n1.0\n6.872000 0.000000 0.000000\n0.000000 8.363612 0.000000\n0.000000 8.098694 13.244558\nCe N O\n2 16 36\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.231561 0.370038 0.659942 N\n0.268439 0.370038 0.159942 N\n0.768439 0.629962 0.340058 N\n0.731561 0.629962 0.840058 N\n0.262082 0.778204 0.181232 N\n0.237918 0.778204 0.681232 N\n0.737918 0.221796 0.818768 N\n0.762082 0.221796 0.318768 N\n0.275757 0.894912 0.885646 N\n0.224243 0.894912 0.385646 N\n0.724243 0.105088 0.114354 N\n0.775757 0.105088 0.614354 N\n0.250726 0.338930 0.946050 N\n0.249274 0.338930 0.446050 N\n0.749274 0.661070 0.053950 N\n0.750726 0.661070 0.553950 N\n0.281286 0.955133 0.119760 O\n0.218714 0.955133 0.619760 O\n0.718714 0.044867 0.880240 O\n0.781286 0.044867 0.380240 O\n0.111200 0.704302 0.167616 O\n0.388800 0.704302 0.667616 O\n0.888800 0.295698 0.832384 O\n0.611200 0.295698 0.332384 O\n0.381004 0.685570 0.248137 O\n0.118996 0.685570 0.748137 O\n0.618996 0.314430 0.751863 O\n0.881004 0.314430 0.251863 O\n0.295372 0.829474 0.980281 O\n0.204628 0.829474 0.480281 O\n0.704628 0.170526 0.019719 O\n0.795372 0.170526 0.519719 O\n0.127503 0.000707 0.844138 O\n0.372497 0.000707 0.344138 O\n0.872497 0.999293 0.155862 O\n0.627503 0.999293 0.655862 O\n0.391392 0.860044 0.837464 O\n0.108608 0.860044 0.337464 O\n0.608608 0.139956 0.162536 O\n0.891392 0.139956 0.662536 O\n0.282481 0.237293 0.908756 O\n0.217519 0.237293 0.408756 O\n0.717519 0.762707 0.091244 O\n0.782481 0.762707 0.591244 O\n0.094554 0.306929 0.996760 O\n0.405446 0.306929 0.496760 O\n0.905446 0.693071 0.003240 O\n0.594554 0.693071 0.503240 O\n0.365599 0.462205 0.934832 O\n0.134401 0.462205 0.434832 O\n0.634401 0.537795 0.065168 O\n0.865599 0.537795 0.565168 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ce",
"N",
"O"
],
"chemical_system": "Ce-N-O",
"density": 2.3566009668262073,
"density_atomic": 0.07093805266926412,
"volume": 761.2275495038645,
"volume_molar": 8.489295284263221,
"formula_full": "Ce2 N16 O36",
"formula_reduced": "Ce(N4O9)2",
"formula_anonymous": "AB8C18",
"energy": -354.96342108000005,
"energy_per_atom": -6.573396686666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.23142108,
"band_gap": 0.1745,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6995258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.092000Z",
"spacegroup": 14
},
{
"id": "mp-1197736",
"created_at": "2022-09-04T14:45:30.294106Z",
"structure_string": "Ce8 N24 O104\n1.0\n11.766752 0.000000 0.000000\n0.000000 12.955015 0.000000\n0.000000 0.000000 13.482635\nCe N O\n8 24 104\ndirect\n0.664128 0.215627 0.381024 Ce\n0.164128 0.284373 0.618976 Ce\n0.335872 0.715627 0.118976 Ce\n0.835872 0.784373 0.881024 Ce\n0.335872 0.784373 0.618976 Ce\n0.835872 0.715627 0.381024 Ce\n0.664128 0.284373 0.881024 Ce\n0.164128 0.215627 0.118976 Ce\n0.532460 0.015156 0.362562 N\n0.032460 0.484844 0.637438 N\n0.467540 0.515156 0.137438 N\n0.967540 0.984844 0.862562 N\n0.467540 0.984844 0.637438 N\n0.967540 0.515156 0.362562 N\n0.532460 0.484844 0.862562 N\n0.032460 0.015156 0.137438 N\n0.630819 0.203331 0.136025 N\n0.130819 0.296669 0.863975 N\n0.369181 0.703331 0.363975 N\n0.869181 0.796669 0.636025 N\n0.369181 0.796669 0.863975 N\n0.869181 0.703331 0.136025 N\n0.630819 0.296669 0.636025 N\n0.130819 0.203331 0.363975 N\n0.504976 0.407205 0.383053 N\n0.004976 0.092795 0.616947 N\n0.495024 0.907205 0.116947 N\n0.995024 0.592795 0.883053 N\n0.495024 0.592795 0.616947 N\n0.995024 0.907205 0.383053 N\n0.504976 0.092795 0.883053 N\n0.004976 0.407205 0.116947 N\n0.470685 0.941527 0.343873 O\n0.970685 0.558473 0.656127 O\n0.529315 0.441527 0.156127 O\n0.029315 0.058473 0.843873 O\n0.529315 0.058473 0.656127 O\n0.029315 0.441527 0.343873 O\n0.470685 0.558473 0.843873 O\n0.970685 0.941527 0.156127 O\n0.636139 0.020383 0.333718 O\n0.136139 0.479617 0.666282 O\n0.363861 0.520383 0.166282 O\n0.863861 0.979617 0.833718 O\n0.363861 0.979617 0.666282 O\n0.863861 0.520383 0.333718 O\n0.636139 0.479617 0.833718 O\n0.136139 0.020383 0.166282 O\n0.496418 0.093649 0.412032 O\n0.996418 0.406351 0.587968 O\n0.503582 0.593649 0.087968 O\n0.003582 0.906351 0.912032 O\n0.503582 0.906351 0.587968 O\n0.003582 0.593649 0.412032 O\n0.496418 0.406351 0.912032 O\n0.996418 0.093649 0.087968 O\n0.731505 0.175866 0.147988 O\n0.231505 0.324134 0.852012 O\n0.268495 0.675866 0.352012 O\n0.768495 0.824134 0.647988 O\n0.268495 0.824134 0.852012 O\n0.768495 0.675866 0.147988 O\n0.731505 0.324134 0.647988 O\n0.231505 0.175866 0.352012 O\n0.590810 0.224419 0.051803 O\n0.090810 0.275581 0.948197 O\n0.409190 0.724419 0.448197 O\n0.909190 0.775581 0.551803 O\n0.409190 0.775581 0.948197 O\n0.909190 0.724419 0.051803 O\n0.590810 0.275581 0.551803 O\n0.090810 0.224419 0.448197 O\n0.565566 0.210599 0.211031 O\n0.065566 0.289401 0.788969 O\n0.434434 0.710599 0.288969 O\n0.934434 0.789401 0.711031 O\n0.434434 0.789401 0.788969 O\n0.934434 0.710599 0.211031 O\n0.565566 0.289401 0.711031 O\n0.065566 0.210599 0.288969 O\n0.470785 0.314020 0.373874 O\n0.970785 0.185980 0.626126 O\n0.529215 0.814020 0.126126 O\n0.029215 0.685980 0.873874 O\n0.529215 0.685980 0.626126 O\n0.029215 0.814020 0.373874 O\n0.470785 0.185980 0.873874 O\n0.970785 0.314020 0.126126 O\n0.611567 0.422322 0.378415 O\n0.111567 0.077678 0.621585 O\n0.388433 0.922322 0.121585 O\n0.888433 0.577678 0.878415 O\n0.388433 0.577678 0.621585 O\n0.888433 0.922322 0.378415 O\n0.611567 0.077678 0.878415 O\n0.111567 0.422322 0.121585 O\n0.436817 0.477962 0.396693 O\n0.936817 0.022038 0.603307 O\n0.563183 0.977962 0.103307 O\n0.063183 0.522038 0.896693 O\n0.563183 0.522038 0.603307 O\n0.063183 0.977962 0.396693 O\n0.436817 0.022038 0.896693 O\n0.936817 0.477962 0.103307 O\n0.743319 0.102446 0.487786 O\n0.243319 0.397554 0.512214 O\n0.256681 0.602446 0.012214 O\n0.756681 0.897554 0.987786 O\n0.256681 0.897554 0.512214 O\n0.756681 0.602446 0.487786 O\n0.743319 0.397554 0.987786 O\n0.243319 0.102446 0.012214 O\n0.836221 0.142306 0.354917 O\n0.336221 0.357694 0.645083 O\n0.163779 0.642306 0.145083 O\n0.663779 0.857694 0.854917 O\n0.163779 0.857694 0.645083 O\n0.663779 0.642306 0.354917 O\n0.836221 0.357694 0.854917 O\n0.336221 0.142306 0.145083 O\n0.817437 0.288997 0.442270 O\n0.317437 0.211003 0.557730 O\n0.182563 0.788997 0.057730 O\n0.682563 0.711003 0.942270 O\n0.182563 0.711003 0.557730 O\n0.682563 0.788997 0.442270 O\n0.817437 0.211003 0.942270 O\n0.317437 0.288997 0.057730 O\n0.776765 0.317715 0.287098 O\n0.276765 0.182285 0.712902 O\n0.223235 0.817715 0.212902 O\n0.723235 0.682285 0.787098 O\n0.223235 0.682285 0.712902 O\n0.723235 0.817715 0.287098 O\n0.776765 0.182285 0.787098 O\n0.276765 0.317715 0.212902 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Ce",
"N",
"O"
],
"chemical_system": "Ce-N-O",
"density": 2.521606073414096,
"density_atomic": 0.06617129140606104,
"volume": 2055.271963266277,
"volume_molar": 9.100836075640494,
"formula_full": "Ce8 N24 O104",
"formula_reduced": "CeN3O13",
"formula_anonymous": "AB3C13",
"energy": -866.96482287,
"energy_per_atom": -6.374741344632353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -795.5168228700002,
"band_gap": 0.0331999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.3511524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.465000Z",
"spacegroup": 61
},
{
"id": "mp-1214460",
"created_at": "2022-09-04T14:39:46.316290Z",
"structure_string": "Ce4 N8 Cl20\n1.0\n8.465238 0.000000 0.000000\n0.000000 10.084993 0.000000\n0.000000 0.000000 11.637379\nCe N Cl\n4 8 20\ndirect\n0.250000 0.475993 0.012081 Ce\n0.750000 0.524007 0.987919 Ce\n0.750000 0.975993 0.487919 Ce\n0.250000 0.024007 0.512081 Ce\n0.585626 0.516487 0.405209 N\n0.414374 0.483513 0.594791 N\n0.414374 0.016487 0.094791 N\n0.085626 0.483513 0.594791 N\n0.585626 0.983513 0.905209 N\n0.914374 0.516487 0.405209 N\n0.914374 0.983513 0.905209 N\n0.085626 0.016487 0.094791 N\n0.250000 0.601003 0.198207 Cl\n0.750000 0.398997 0.801793 Cl\n0.750000 0.101003 0.301793 Cl\n0.250000 0.898997 0.698207 Cl\n0.529465 0.360423 0.082540 Cl\n0.470535 0.639577 0.917460 Cl\n0.470535 0.860423 0.417460 Cl\n0.029465 0.639577 0.917460 Cl\n0.529465 0.139577 0.582540 Cl\n0.970535 0.360423 0.082540 Cl\n0.970535 0.139577 0.582540 Cl\n0.029465 0.860423 0.417460 Cl\n0.250000 0.013407 0.040097 Cl\n0.750000 0.986593 0.959903 Cl\n0.750000 0.513407 0.459903 Cl\n0.250000 0.486593 0.540097 Cl\n0.250000 0.192282 0.350578 Cl\n0.750000 0.807718 0.649422 Cl\n0.750000 0.692282 0.149422 Cl\n0.250000 0.307718 0.850578 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ce",
"N",
"Cl"
],
"chemical_system": "Ce-Cl-N",
"density": 2.309162140016877,
"density_atomic": 0.03220920651788243,
"volume": 993.5047602688916,
"volume_molar": 18.696954725216624,
"formula_full": "Ce4 N8 Cl20",
"formula_reduced": "CeN2Cl5",
"formula_anonymous": "AB2C5",
"energy": -148.14354116,
"energy_per_atom": -4.62948566125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.86354116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3201056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.956000Z",
"spacegroup": 62
},
{
"id": "mp-1226927",
"created_at": "2022-09-04T14:42:05.415454Z",
"structure_string": "Ce3 N6\n1.0\n-2.386130 -4.132703 0.000200\n3.646370 0.650659 -5.213245\n5.114631 -2.952001 0.156891\nCe N\n3 6\ndirect\n0.629782 0.259558 0.098600 Ce\n0.835297 0.670658 0.464814 Ce\n0.411065 0.821897 0.846673 Ce\n0.848328 0.696678 0.835610 N\n0.384545 0.769070 0.263157 N\n0.180236 0.360441 0.065295 N\n0.628305 0.256828 0.730045 N\n0.395620 0.791286 0.471432 N\n0.064273 0.128584 0.180223 N\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ce",
"N"
],
"chemical_system": "Ce-N",
"density": 5.619943409081939,
"density_atomic": 0.060389361321258786,
"volume": 149.0328727293849,
"volume_molar": 9.972188193816905,
"formula_full": "Ce3 N6",
"formula_reduced": "CeN2",
"formula_anonymous": "AB2",
"energy": -78.52297057,
"energy_per_atom": -8.724774507777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.35697057,
"band_gap": 0.4652000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.985000Z",
"spacegroup": 8
},
{
"id": "mp-2493",
"created_at": "2022-09-04T14:47:12.382090Z",
"structure_string": "Ce1 N1\n1.0\n0.000000 2.525670 2.525670\n2.525670 0.000000 2.525670\n2.525670 2.525670 0.000000\nCe N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ce",
"N"
],
"chemical_system": "Ce-N",
"density": 7.942475672762934,
"density_atomic": 0.062068347492982345,
"volume": 32.22254306393652,
"volume_molar": 9.70243449880937,
"formula_full": "Ce1 N1",
"formula_reduced": "CeN",
"formula_anonymous": "AB",
"energy": -17.62755555,
"energy_per_atom": -8.813777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.26655555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4056478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.968000Z",
"spacegroup": 225
},
{
"id": "mp-1192442",
"created_at": "2022-09-04T14:45:57.584148Z",
"structure_string": "Ce4 Mo4 O16 F4\n1.0\n6.621644 0.000000 0.000000\n0.000000 7.044581 0.000000\n0.000000 4.399904 9.145018\nCe Mo O F\n4 4 16 4\ndirect\n0.630701 0.803065 0.423457 Ce\n0.869299 0.803065 0.923457 Ce\n0.369299 0.196935 0.576543 Ce\n0.130701 0.196935 0.076543 Ce\n0.636174 0.334110 0.834723 Mo\n0.863826 0.334110 0.334723 Mo\n0.363826 0.665890 0.165277 Mo\n0.136174 0.665890 0.665277 Mo\n0.662567 0.554943 0.872441 O\n0.837433 0.554943 0.372441 O\n0.337433 0.445057 0.127559 O\n0.162567 0.445057 0.627559 O\n0.900585 0.785655 0.586947 O\n0.599415 0.785655 0.086947 O\n0.099415 0.214345 0.413053 O\n0.400585 0.214345 0.913053 O\n0.607817 0.439039 0.636093 O\n0.892183 0.439039 0.136093 O\n0.392183 0.560961 0.363907 O\n0.107817 0.560961 0.863907 O\n0.858730 0.164446 0.919154 O\n0.641270 0.164446 0.419154 O\n0.141270 0.835554 0.080846 O\n0.358730 0.835554 0.580846 O\n0.883332 0.013318 0.259616 F\n0.616668 0.013318 0.759616 F\n0.116668 0.986682 0.740384 F\n0.383332 0.986682 0.240384 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ce",
"Mo",
"O",
"F"
],
"chemical_system": "Ce-F-Mo-O",
"density": 4.967810313446201,
"density_atomic": 0.06563756654333383,
"volume": 426.5849798303299,
"volume_molar": 9.17483855228574,
"formula_full": "Ce4 Mo4 O16 F4",
"formula_reduced": "CeMoO4F",
"formula_anonymous": "ABCD4",
"energy": -235.91724963,
"energy_per_atom": -8.425616058214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.26924963,
"band_gap": 0.1015000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.246000Z",
"spacegroup": 14
},
{
"id": "mp-1213789",
"created_at": "2022-09-04T14:46:52.665544Z",
"structure_string": "Ce4 Mo4 O8\n1.0\n-3.221395 3.221395 6.078599\n3.221395 -3.221395 6.078599\n3.221395 3.221395 -6.078599\nCe Mo O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Ce\n0.375000 0.625000 0.750000 Ce\n0.375000 0.625000 0.250000 Ce\n0.375000 0.125000 0.750000 Ce\n0.375000 0.125000 0.250000 Mo\n0.875000 0.125000 0.750000 Mo\n0.875000 0.125000 0.250000 Mo\n0.875000 0.625000 0.750000 Mo\n0.172301 0.396141 0.223840 O\n0.172301 0.948460 0.776160 O\n0.146141 0.422301 0.723840 O\n0.577699 0.853859 0.276160 O\n0.698460 0.422301 0.276160 O\n0.577699 0.301540 0.723840 O\n0.603859 0.827699 0.776160 O\n0.051540 0.827699 0.223840 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mo",
"O"
],
"chemical_system": "Ce-Mo-O",
"density": 7.056368150641977,
"density_atomic": 0.0634115744575095,
"volume": 252.31986647360725,
"volume_molar": 9.496910952802923,
"formula_full": "Ce4 Mo4 O8",
"formula_reduced": "CeMoO2",
"formula_anonymous": "ABC2",
"energy": -138.16075406,
"energy_per_atom": -8.63504712875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.85675406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.4106657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.380000Z",
"spacegroup": 141
},
{
"id": "mp-1196379",
"created_at": "2022-09-04T14:44:25.273893Z",
"structure_string": "Ce8 Mo8 Cl8 O32\n1.0\n5.935484 0.000000 0.000000\n0.000000 7.550125 0.000000\n0.000000 0.075590 19.662388\nCe Mo Cl O\n8 8 8 32\ndirect\n0.694609 0.370851 0.107993 Ce\n0.194609 0.129149 0.892007 Ce\n0.305391 0.629149 0.892007 Ce\n0.805391 0.870851 0.107993 Ce\n0.695671 0.381232 0.608127 Ce\n0.195671 0.118768 0.391873 Ce\n0.304329 0.618768 0.391873 Ce\n0.804329 0.881232 0.608127 Ce\n0.752223 0.381527 0.822631 Mo\n0.252223 0.118473 0.177369 Mo\n0.247777 0.618473 0.177369 Mo\n0.747777 0.881527 0.822631 Mo\n0.751838 0.370102 0.322534 Mo\n0.251838 0.129898 0.677466 Mo\n0.248162 0.629898 0.677466 Mo\n0.748162 0.870102 0.322534 Mo\n0.768578 0.126848 0.993634 Cl\n0.268578 0.373152 0.006366 Cl\n0.231422 0.873152 0.006366 Cl\n0.731422 0.626848 0.993634 Cl\n0.768554 0.126694 0.493720 Cl\n0.268554 0.373306 0.506280 Cl\n0.231446 0.873306 0.506280 Cl\n0.731446 0.626694 0.493720 Cl\n0.762480 0.384179 0.733142 O\n0.262480 0.115821 0.266858 O\n0.237520 0.615821 0.266858 O\n0.737520 0.884179 0.733142 O\n0.844210 0.130537 0.837438 O\n0.344210 0.369463 0.162562 O\n0.155790 0.869463 0.162562 O\n0.655790 0.630537 0.837438 O\n0.969501 0.160183 0.132461 O\n0.469501 0.339817 0.867539 O\n0.030499 0.839817 0.867539 O\n0.530499 0.660183 0.132461 O\n0.531660 0.080826 0.129094 O\n0.031660 0.419174 0.870906 O\n0.468340 0.919174 0.870906 O\n0.968340 0.580826 0.129094 O\n0.760684 0.371729 0.233244 O\n0.260684 0.128271 0.766756 O\n0.239316 0.628271 0.766756 O\n0.739316 0.871729 0.233244 O\n0.845831 0.119690 0.337392 O\n0.345831 0.380310 0.662608 O\n0.154169 0.880310 0.662608 O\n0.654169 0.619690 0.337392 O\n0.969157 0.171835 0.632428 O\n0.469157 0.328165 0.367572 O\n0.030843 0.828165 0.367572 O\n0.530843 0.671835 0.632428 O\n0.531155 0.090852 0.629162 O\n0.031155 0.409148 0.370838 O\n0.468845 0.909148 0.370838 O\n0.968845 0.590852 0.629162 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ce",
"Mo",
"Cl",
"O"
],
"chemical_system": "Ce-Cl-Mo-O",
"density": 5.058172196597669,
"density_atomic": 0.06355379440144951,
"volume": 881.1432980109016,
"volume_molar": 9.475658875629067,
"formula_full": "Ce8 Mo8 Cl8 O32",
"formula_reduced": "CeMoClO4",
"formula_anonymous": "ABCD4",
"energy": -456.19172542000007,
"energy_per_atom": -8.14628081107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.67972542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000127,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.038000Z",
"spacegroup": 14
},
{
"id": "mp-1194116",
"created_at": "2022-09-04T14:46:28.718185Z",
"structure_string": "Ce4 Mo4 Br4 O16\n1.0\n6.004455 0.000000 0.000000\n0.000000 7.562611 0.000000\n0.000000 0.040170 10.151799\nCe Mo Br O\n4 4 4 16\ndirect\n0.200441 0.622699 0.773373 Ce\n0.299559 0.122699 0.773373 Ce\n0.799559 0.377301 0.226627 Ce\n0.700441 0.877301 0.226627 Ce\n0.748828 0.375801 0.643855 Mo\n0.751172 0.875801 0.643855 Mo\n0.251172 0.624199 0.356145 Mo\n0.248828 0.124199 0.356145 Mo\n0.241781 0.378739 0.014033 Br\n0.258219 0.878739 0.014033 Br\n0.758219 0.621261 0.985967 Br\n0.741781 0.121261 0.985967 Br\n0.739775 0.376863 0.471017 O\n0.760225 0.876863 0.471017 O\n0.851251 0.625266 0.675106 O\n0.648749 0.125266 0.675106 O\n0.032726 0.333048 0.730269 O\n0.467274 0.833048 0.730269 O\n0.034728 0.916766 0.735083 O\n0.465272 0.416766 0.735083 O\n0.260225 0.623137 0.528983 O\n0.239775 0.123137 0.528983 O\n0.148749 0.374734 0.324894 O\n0.351251 0.874734 0.324894 O\n0.967274 0.666952 0.269731 O\n0.532726 0.166952 0.269731 O\n0.965272 0.083234 0.264917 O\n0.534728 0.583234 0.264917 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ce",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Ce-Mo-O",
"density": 5.474643675188072,
"density_atomic": 0.06073928349887931,
"volume": 460.986669368871,
"volume_molar": 9.914737897939004,
"formula_full": "Ce4 Mo4 Br4 O16",
"formula_reduced": "CeMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -225.15447174,
"energy_per_atom": -8.041231133571427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.21847174,
"band_gap": 0.286,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.003422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.236000Z",
"spacegroup": 14
},
{
"id": "mp-510058",
"created_at": "2022-09-04T14:39:15.940353Z",
"structure_string": "Ce4 Mo20 O32\n1.0\n9.390199 0.000000 0.000000\n0.000000 8.469720 0.000000\n0.000000 3.840038 10.104548\nCe Mo O\n4 20 32\ndirect\n0.475982 0.719351 0.507197 Ce\n0.975982 0.280649 0.992803 Ce\n0.524018 0.280649 0.492803 Ce\n0.024018 0.719351 0.007197 Ce\n0.147269 0.396087 0.482232 Mo\n0.647269 0.603913 0.017768 Mo\n0.852731 0.603913 0.517768 Mo\n0.352731 0.396087 0.982232 Mo\n0.131192 0.586723 0.695064 Mo\n0.631192 0.413277 0.804936 Mo\n0.868808 0.413277 0.304936 Mo\n0.368808 0.586723 0.195064 Mo\n0.123847 0.807020 0.363870 Mo\n0.623847 0.192980 0.136130 Mo\n0.876153 0.192980 0.636130 Mo\n0.376153 0.807020 0.863870 Mo\n0.149026 0.204324 0.278005 Mo\n0.649026 0.795676 0.221995 Mo\n0.850974 0.795676 0.721995 Mo\n0.350974 0.204324 0.778005 Mo\n0.146718 0.988326 0.588266 Mo\n0.646718 0.011674 0.911734 Mo\n0.853282 0.011674 0.411734 Mo\n0.353282 0.988326 0.088266 Mo\n0.990218 0.590120 0.853070 O\n0.490218 0.409880 0.646930 O\n0.009782 0.409880 0.146930 O\n0.509782 0.590120 0.353070 O\n0.247593 0.984204 0.913948 O\n0.747593 0.015796 0.586052 O\n0.752407 0.015796 0.086052 O\n0.252407 0.984204 0.413948 O\n0.999073 0.027006 0.253913 O\n0.499073 0.972994 0.246087 O\n0.000927 0.972994 0.746087 O\n0.500927 0.027006 0.753913 O\n0.254778 0.606762 0.011936 O\n0.754778 0.393238 0.488064 O\n0.745222 0.393238 0.988064 O\n0.245222 0.606762 0.511936 O\n0.225307 0.190716 0.099387 O\n0.725307 0.809284 0.400613 O\n0.774693 0.809284 0.900613 O\n0.274693 0.190716 0.599387 O\n0.226355 0.782873 0.197935 O\n0.726355 0.217127 0.302065 O\n0.773645 0.217127 0.802065 O\n0.273645 0.782873 0.697935 O\n0.213020 0.369446 0.836284 O\n0.713020 0.630554 0.663716 O\n0.786980 0.630554 0.163716 O\n0.286980 0.369446 0.336284 O\n0.998528 0.587563 0.365382 O\n0.498528 0.412437 0.134618 O\n0.001472 0.412437 0.634618 O\n0.501472 0.587563 0.865382 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ce",
"Mo",
"O"
],
"chemical_system": "Ce-Mo-O",
"density": 6.180737703484137,
"density_atomic": 0.06968307167562734,
"volume": 803.6385115265635,
"volume_molar": 8.642186136731873,
"formula_full": "Ce4 Mo20 O32",
"formula_reduced": "CeMo5O8",
"formula_anonymous": "AB5C8",
"energy": -500.0553026399999,
"energy_per_atom": -8.929558975714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.03130264,
"band_gap": 1.1152000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.655000Z",
"spacegroup": 14
},
{
"id": "mp-675769",
"created_at": "2022-09-04T14:43:00.784877Z",
"structure_string": "Ce1 Mo6 Se8\n1.0\n4.852751 -4.761982 0.000000\n4.852751 4.761982 0.000000\n0.179840 0.000000 6.796567\nCe Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.764439 0.576951 0.439754 Mo\n0.576951 0.439754 0.764439 Mo\n0.439754 0.764439 0.576951 Mo\n0.560246 0.235561 0.423049 Mo\n0.423049 0.560246 0.235561 Mo\n0.235561 0.423049 0.560246 Mo\n0.755641 0.374013 0.121205 Se\n0.374013 0.121205 0.755641 Se\n0.239546 0.239546 0.239546 Se\n0.121205 0.755641 0.374013 Se\n0.878795 0.244359 0.625987 Se\n0.760454 0.760454 0.760454 Se\n0.625987 0.878795 0.244359 Se\n0.244359 0.625987 0.878795 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ce",
"Mo",
"Se"
],
"chemical_system": "Ce-Mo-Se",
"density": 7.122982682401754,
"density_atomic": 0.04775247695544301,
"volume": 314.11983118689807,
"volume_molar": 12.611158926099588,
"formula_full": "Ce1 Mo6 Se8",
"formula_reduced": "Ce(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -113.53651398,
"energy_per_atom": -7.569100932,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.76051398,
"band_gap": 0.2967000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0007568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.123000Z",
"spacegroup": 148
}
]
}