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_full&page=11521",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=11519",
"results": [
{
"id": "mp-1028022",
"created_at": "2022-09-04T14:39:45.347655Z",
"structure_string": "Y1 Mg14 C1\n1.0\n6.567834 0.357159 0.000000\n-2.974608 5.152171 0.000000\n0.000000 0.000000 10.358151\nY Mg C\n1 14 1\ndirect\n0.102911 0.301455 0.125000 Y\n0.151316 0.325657 0.625000 Mg\n0.133143 0.816571 0.625000 Mg\n0.571933 0.269185 0.125000 Mg\n0.654929 0.330358 0.625000 Mg\n0.571933 0.802747 0.125000 Mg\n0.654929 0.824570 0.625000 Mg\n0.341663 0.174462 0.382257 Mg\n0.341663 0.174462 0.867743 Mg\n0.341663 0.667202 0.382257 Mg\n0.341663 0.667202 0.867743 Mg\n0.826397 0.163199 0.380834 Mg\n0.826397 0.163199 0.869166 Mg\n0.943002 0.721502 0.272099 Mg\n0.943002 0.721502 0.977901 Mg\n0.253456 0.876727 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"C"
],
"chemical_system": "C-Mg-Y",
"density": 2.0265209838913947,
"density_atomic": 0.04425880933062937,
"volume": 361.50995117094527,
"volume_molar": 13.606648825575995,
"formula_full": "Y1 Mg14 C1",
"formula_reduced": "YMg14C",
"formula_anonymous": "ABC14",
"energy": -35.15207762,
"energy_per_atom": -2.19700485125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.15207762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.719000Z",
"spacegroup": 38
},
{
"id": "mp-1027947",
"created_at": "2022-09-04T14:41:03.205097Z",
"structure_string": "Y1 Mg14 C1\n1.0\n6.409741 0.000000 -0.000000\n-3.204870 5.550998 0.000000\n0.000000 0.000000 9.991813\nY Mg C\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.182362 0.841181 0.125000 Mg\n0.155323 0.827661 0.625000 Mg\n0.658819 0.317638 0.125000 Mg\n0.672339 0.344677 0.625000 Mg\n0.658819 0.841181 0.125000 Mg\n0.672339 0.827661 0.625000 Mg\n0.324106 0.175894 0.397551 Mg\n0.324106 0.175894 0.852449 Mg\n0.324106 0.648213 0.397551 Mg\n0.324106 0.648213 0.852449 Mg\n0.851787 0.175894 0.397551 Mg\n0.851787 0.175894 0.852449 Mg\n0.833333 0.666667 0.364300 Mg\n0.833333 0.666667 0.885700 Mg\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"C"
],
"chemical_system": "C-Mg-Y",
"density": 2.0607035154483806,
"density_atomic": 0.04500534892170421,
"volume": 355.51329749348673,
"volume_molar": 13.380944497234577,
"formula_full": "Y1 Mg14 C1",
"formula_reduced": "YMg14C",
"formula_anonymous": "ABC14",
"energy": -33.67771574,
"energy_per_atom": -2.10485723375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.67771574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.041000Z",
"spacegroup": 187
},
{
"id": "mp-1035851",
"created_at": "2022-09-04T14:42:52.982883Z",
"structure_string": "Y1 Mg14 C1 O16\n1.0\n8.678265 0.000000 0.000000\n0.000000 8.678265 0.000000\n0.000000 0.000000 4.318583\nY Mg C O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.265431 0.000000 0.500000 Mg\n0.734569 0.000000 0.500000 Mg\n0.257636 0.500000 0.500000 Mg\n0.742364 0.500000 0.500000 Mg\n0.000000 0.265431 0.500000 Mg\n0.500000 0.257636 0.500000 Mg\n0.000000 0.734569 0.500000 Mg\n0.500000 0.742364 0.500000 Mg\n0.263130 0.263130 0.000000 Mg\n0.736870 0.263130 0.000000 Mg\n0.263130 0.736870 0.000000 Mg\n0.736870 0.736870 0.000000 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.257502 0.000000 O\n0.500000 0.233696 0.000000 O\n0.000000 0.742498 0.000000 O\n0.500000 0.766304 0.000000 O\n0.249774 0.249774 0.500000 O\n0.750226 0.249774 0.500000 O\n0.249774 0.750226 0.500000 O\n0.750226 0.750226 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257502 0.000000 0.000000 O\n0.742498 0.000000 0.000000 O\n0.233696 0.500000 0.000000 O\n0.766304 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Y",
"density": 3.5594674958649173,
"density_atomic": 0.09838817211911986,
"volume": 325.2423468265797,
"volume_molar": 6.120797480320007,
"formula_full": "Y1 Mg14 C1 O16",
"formula_reduced": "YMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -204.20742613,
"energy_per_atom": -6.3814820665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.21542613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0028835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.533000Z",
"spacegroup": 123
},
{
"id": "mp-1035896",
"created_at": "2022-09-04T14:48:08.320089Z",
"structure_string": "Y1 Mg14 C1 O16\n1.0\n4.289141 0.000000 0.000000\n0.000000 8.606299 0.000000\n0.000000 0.000000 8.841876\nY Mg C O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.731203 0.000000 Mg\n0.500000 0.268797 0.000000 Mg\n0.500000 0.744517 0.500000 Mg\n0.500000 0.255483 0.500000 Mg\n0.500000 0.000000 0.736470 Mg\n0.500000 0.500000 0.750146 Mg\n0.500000 0.000000 0.263530 Mg\n0.500000 0.500000 0.249854 Mg\n0.000000 0.734993 0.745235 Mg\n0.000000 0.265007 0.745235 Mg\n0.000000 0.734993 0.254765 Mg\n0.000000 0.265007 0.254765 Mg\n0.000000 0.500000 0.000000 C\n0.000000 0.000000 0.741657 O\n0.000000 0.500000 0.719850 O\n0.000000 0.000000 0.258343 O\n0.000000 0.500000 0.280150 O\n0.500000 0.750671 0.753364 O\n0.500000 0.249329 0.753364 O\n0.500000 0.750671 0.246636 O\n0.500000 0.249329 0.246636 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.743226 0.000000 O\n0.000000 0.256774 0.000000 O\n0.000000 0.754801 0.500000 O\n0.000000 0.245199 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Y",
"density": 3.5469980027774985,
"density_atomic": 0.09804349959898914,
"volume": 326.3857382782563,
"volume_molar": 6.142315181150561,
"formula_full": "Y1 Mg14 C1 O16",
"formula_reduced": "YMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -204.30639159,
"energy_per_atom": -6.3845747371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.31439159,
"band_gap": 0.3511000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9995655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.975000Z",
"spacegroup": 47
},
{
"id": "mp-1028024",
"created_at": "2022-09-04T14:39:22.238314Z",
"structure_string": "Y1 Mg14 Cd1\n1.0\n6.467574 -0.000000 -0.000000\n-3.233787 5.601083 -0.000000\n-0.000000 -0.000000 10.430512\nY Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.178071 0.839035 0.125000 Mg\n0.163954 0.831976 0.625000 Mg\n0.660965 0.321929 0.125000 Mg\n0.668024 0.336046 0.625000 Mg\n0.660965 0.839035 0.125000 Mg\n0.668024 0.831976 0.625000 Mg\n0.333320 0.166680 0.381102 Mg\n0.333320 0.166680 0.868898 Mg\n0.333320 0.666641 0.381102 Mg\n0.333320 0.666641 0.868898 Mg\n0.833359 0.166680 0.381102 Mg\n0.833359 0.166680 0.868898 Mg\n0.833333 0.666667 0.371122 Mg\n0.833333 0.666667 0.878878 Mg\n0.166667 0.333333 0.625000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Y",
"density": 2.380116233863671,
"density_atomic": 0.042344883345499025,
"volume": 377.8496653173728,
"volume_molar": 14.221649191625682,
"formula_full": "Y1 Mg14 Cd1",
"formula_reduced": "YMg14Cd",
"formula_anonymous": "ABC14",
"energy": -30.11531474,
"energy_per_atom": -1.88220717125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.11531474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.339000Z",
"spacegroup": 187
},
{
"id": "mp-1028030",
"created_at": "2022-09-04T14:45:37.169168Z",
"structure_string": "Y1 Mg14 Cd1\n1.0\n6.470032 0.017217 0.000000\n-3.220105 5.577386 0.000000\n0.000000 0.000000 10.395661\nY Mg Cd\n1 14 1\ndirect\n0.163784 0.331892 0.125000 Y\n0.167058 0.333529 0.625000 Mg\n0.166095 0.833047 0.625000 Mg\n0.661661 0.323051 0.125000 Mg\n0.666659 0.334223 0.625000 Mg\n0.661661 0.838608 0.125000 Mg\n0.666659 0.832435 0.625000 Mg\n0.334182 0.166133 0.378436 Mg\n0.334182 0.166133 0.871564 Mg\n0.334182 0.668050 0.378436 Mg\n0.334182 0.668050 0.871564 Mg\n0.832027 0.166014 0.379840 Mg\n0.832027 0.166014 0.870160 Mg\n0.833783 0.666892 0.370930 Mg\n0.833783 0.666892 0.879070 Mg\n0.178074 0.839037 0.125000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Y",
"density": 2.3936533289626154,
"density_atomic": 0.042585723143424015,
"volume": 375.71276989036363,
"volume_molar": 14.14121991005787,
"formula_full": "Y1 Mg14 Cd1",
"formula_reduced": "YMg14Cd",
"formula_anonymous": "ABC14",
"energy": -30.17542293,
"energy_per_atom": -1.885963933125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.17542293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.565000Z",
"spacegroup": 38
},
{
"id": "mp-1035838",
"created_at": "2022-09-04T14:47:13.895107Z",
"structure_string": "Y1 Mg14 Cd1 O16\n1.0\n4.393999 0.000000 0.000000\n0.000000 8.749922 0.000000\n0.000000 0.000000 8.867780\nY Mg Cd O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.260958 Mg\n0.500000 0.000000 0.739042 Mg\n0.500000 0.500000 0.252423 Mg\n0.500000 0.500000 0.747577 Mg\n0.500000 0.263173 0.000000 Mg\n0.500000 0.255591 0.500000 Mg\n0.500000 0.736827 0.000000 Mg\n0.500000 0.744409 0.500000 Mg\n0.000000 0.258719 0.257088 Mg\n0.000000 0.258719 0.742912 Mg\n0.000000 0.741281 0.257088 Mg\n0.000000 0.741281 0.742912 Mg\n0.000000 0.000000 0.500000 Cd\n0.000000 0.260400 0.000000 O\n0.000000 0.272269 0.500000 O\n0.000000 0.739600 0.000000 O\n0.000000 0.727731 0.500000 O\n0.500000 0.249580 0.247355 O\n0.500000 0.249580 0.752645 O\n0.500000 0.750420 0.247355 O\n0.500000 0.750420 0.752645 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.243274 O\n0.000000 0.000000 0.756726 O\n0.000000 0.500000 0.246182 O\n0.000000 0.500000 0.753818 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Y",
"density": 3.884568728137732,
"density_atomic": 0.09385792157265814,
"volume": 340.94085468564174,
"volume_molar": 6.416230680473875,
"formula_full": "Y1 Mg14 Cd1 O16",
"formula_reduced": "YMg14CdO16",
"formula_anonymous": "ABC14D16",
"energy": -200.61349141,
"energy_per_atom": -6.2691716065625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.62149141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.733000Z",
"spacegroup": 47
},
{
"id": "mp-1035839",
"created_at": "2022-09-04T14:44:03.744662Z",
"structure_string": "Y1 Mg14 Cd1 O16\n1.0\n8.777204 0.000000 0.000000\n0.000000 8.777204 0.000000\n0.000000 0.000000 4.400619\nY Mg Cd O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.263547 0.000000 0.500000 Mg\n0.736453 0.000000 0.500000 Mg\n0.248084 0.500000 0.500000 Mg\n0.751916 0.500000 0.500000 Mg\n0.000000 0.263547 0.500000 Mg\n0.500000 0.248084 0.500000 Mg\n0.000000 0.736453 0.500000 Mg\n0.500000 0.751916 0.500000 Mg\n0.256518 0.256518 0.000000 Mg\n0.743482 0.256518 0.000000 Mg\n0.256518 0.743482 0.000000 Mg\n0.743482 0.743482 0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.255949 0.000000 O\n0.500000 0.229704 0.000000 O\n0.000000 0.744051 0.000000 O\n0.500000 0.770296 0.000000 O\n0.247725 0.247725 0.500000 O\n0.752275 0.247725 0.500000 O\n0.247725 0.752275 0.500000 O\n0.752275 0.752275 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.255949 0.000000 0.000000 O\n0.744051 0.000000 0.000000 O\n0.229704 0.500000 0.000000 O\n0.770296 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Y",
"density": 3.9065708123055924,
"density_atomic": 0.09438953010755259,
"volume": 339.02065158643603,
"volume_molar": 6.38009401375136,
"formula_full": "Y1 Mg14 Cd1 O16",
"formula_reduced": "YMg14CdO16",
"formula_anonymous": "ABC14D16",
"energy": -200.92485372,
"energy_per_atom": -6.27890167875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.93285372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.886000Z",
"spacegroup": 123
},
{
"id": "mp-1028100",
"created_at": "2022-09-04T14:45:53.136774Z",
"structure_string": "Y1 Mg14 Co1\n1.0\n6.385928 -0.000000 -0.000000\n-3.192964 5.530375 0.000000\n-0.000000 0.000000 10.266918\nY Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.178591 0.839295 0.125000 Mg\n0.159506 0.829753 0.625000 Mg\n0.660705 0.321409 0.125000 Mg\n0.670247 0.340494 0.625000 Mg\n0.660705 0.839295 0.125000 Mg\n0.670247 0.829753 0.625000 Mg\n0.325924 0.174076 0.396338 Mg\n0.325924 0.174076 0.853662 Mg\n0.325924 0.651849 0.396338 Mg\n0.325924 0.651849 0.853662 Mg\n0.848151 0.174076 0.396338 Mg\n0.848151 0.174076 0.853662 Mg\n0.833333 0.666667 0.364441 Mg\n0.833333 0.666667 0.885559 Mg\n0.166667 0.333333 0.625000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Co"
],
"chemical_system": "Co-Mg-Y",
"density": 2.2353588982828683,
"density_atomic": 0.044126683828954696,
"volume": 362.5923956130428,
"volume_molar": 13.64739028054594,
"formula_full": "Y1 Mg14 Co1",
"formula_reduced": "YMg14Co",
"formula_anonymous": "ABC14",
"energy": -34.63163766,
"energy_per_atom": -2.16447735375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.63163766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0196135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.115000Z",
"spacegroup": 187
},
{
"id": "mp-1028224",
"created_at": "2022-09-04T14:42:54.419069Z",
"structure_string": "Y1 Mg14 Co1\n1.0\n6.444898 0.155679 0.000000\n-3.087627 5.347927 0.000000\n0.000000 0.000000 10.215971\nY Mg Co\n1 14 1\ndirect\n0.137169 0.318584 0.125000 Y\n0.168564 0.334281 0.625000 Mg\n0.160984 0.830492 0.625000 Mg\n0.632515 0.304699 0.125000 Mg\n0.662986 0.335804 0.625000 Mg\n0.632515 0.827815 0.125000 Mg\n0.662986 0.827181 0.625000 Mg\n0.338481 0.164474 0.372266 Mg\n0.338481 0.164474 0.877734 Mg\n0.338481 0.674009 0.372266 Mg\n0.338481 0.674009 0.877734 Mg\n0.835760 0.167880 0.386807 Mg\n0.835760 0.167880 0.863193 Mg\n0.866844 0.683423 0.345255 Mg\n0.866844 0.683423 0.904745 Mg\n0.183148 0.841573 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Co"
],
"chemical_system": "Co-Mg-Y",
"density": 2.270230247772237,
"density_atomic": 0.04481505517495573,
"volume": 357.0228785290301,
"volume_molar": 13.437762681513757,
"formula_full": "Y1 Mg14 Co1",
"formula_reduced": "YMg14Co",
"formula_anonymous": "ABC14",
"energy": -35.19550768,
"energy_per_atom": -2.19971923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.19550768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0775118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.805000Z",
"spacegroup": 38
},
{
"id": "mp-1036059",
"created_at": "2022-09-04T14:40:28.317603Z",
"structure_string": "Y1 Mg14 Co1 O16\n1.0\n4.332147 0.000000 0.000000\n0.000000 8.641343 0.000000\n0.000000 0.000000 8.683162\nY Mg Co O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.269202 Mg\n0.500000 0.000000 0.730798 Mg\n0.500000 0.500000 0.254258 Mg\n0.500000 0.500000 0.745742 Mg\n0.500000 0.262094 0.000000 Mg\n0.500000 0.247098 0.500000 Mg\n0.500000 0.737906 0.000000 Mg\n0.500000 0.752902 0.500000 Mg\n0.000000 0.253203 0.262168 Mg\n0.000000 0.253203 0.737832 Mg\n0.000000 0.746797 0.262168 Mg\n0.000000 0.746797 0.737832 Mg\n0.000000 0.000000 0.500000 Co\n0.000000 0.260707 0.000000 O\n0.000000 0.265926 0.500000 O\n0.000000 0.739293 0.000000 O\n0.000000 0.734074 0.500000 O\n0.500000 0.249247 0.248932 O\n0.500000 0.249247 0.751068 O\n0.500000 0.750753 0.248932 O\n0.500000 0.750753 0.751068 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.251305 O\n0.000000 0.000000 0.748695 O\n0.000000 0.500000 0.248486 O\n0.000000 0.500000 0.751514 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Y",
"density": 3.8011739621176686,
"density_atomic": 0.09844363600526097,
"volume": 325.0591028381954,
"volume_molar": 6.11734897690915,
"formula_full": "Y1 Mg14 Co1 O16",
"formula_reduced": "YMg14CoO16",
"formula_anonymous": "ABC14D16",
"energy": -208.46953564,
"energy_per_atom": -6.51467298875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.83953564,
"band_gap": 0.2598000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0024704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.950000Z",
"spacegroup": 47
},
{
"id": "mp-1036070",
"created_at": "2022-09-04T14:44:45.792448Z",
"structure_string": "Y1 Mg14 Co1 O16\n1.0\n8.657075 0.000000 0.000000\n0.000000 8.657075 0.000000\n0.000000 0.000000 4.330743\nY Mg Co O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.264904 0.000000 0.500000 Mg\n0.735096 0.000000 0.500000 Mg\n0.257499 0.500000 0.500000 Mg\n0.742501 0.500000 0.500000 Mg\n0.000000 0.264904 0.500000 Mg\n0.500000 0.257499 0.500000 Mg\n0.000000 0.735096 0.500000 Mg\n0.500000 0.742501 0.500000 Mg\n0.261786 0.261786 0.000000 Mg\n0.738214 0.261786 0.000000 Mg\n0.261786 0.738214 0.000000 Mg\n0.738214 0.738214 0.000000 Mg\n0.500000 0.500000 0.000000 Co\n0.000000 0.257876 0.000000 O\n0.500000 0.236818 0.000000 O\n0.000000 0.742124 0.000000 O\n0.500000 0.763182 0.000000 O\n0.248839 0.248839 0.500000 O\n0.751161 0.248839 0.500000 O\n0.248839 0.751161 0.500000 O\n0.751161 0.751161 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257876 0.000000 0.000000 O\n0.742124 0.000000 0.000000 O\n0.236818 0.500000 0.000000 O\n0.763182 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Y",
"density": 3.806933634916634,
"density_atomic": 0.098592801273197,
"volume": 324.5673070118901,
"volume_molar": 6.108093777874178,
"formula_full": "Y1 Mg14 Co1 O16",
"formula_reduced": "YMg14CoO16",
"formula_anonymous": "ABC14D16",
"energy": -208.55927069,
"energy_per_atom": -6.5174772090625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.92927069,
"band_gap": 0.3137999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0127067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.070000Z",
"spacegroup": 123
}
]
}