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=11525",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=11523",
"results": [
{
"id": "mp-1519241",
"created_at": "2022-09-04T14:46:28.628936Z",
"structure_string": "Ba4 Ca4 La4 Bi4 O24\n1.0\n8.623733 0.000000 0.000000\n0.000000 8.647707 0.000000\n0.000000 0.000000 8.589189\nBa Ca La Bi 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\n-0.000000 0.000000 0.500000 Ba\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.250000 Ca\n0.750000 0.250000 0.750000 Ca\n0.250000 0.750000 0.750000 Ca\n-0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 -0.000000 -0.000000 La\n-0.000000 0.500000 -0.000000 La\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.990505 0.224675 0.286581 O\n0.009495 0.775325 0.286581 O\n0.009495 0.224675 0.713419 O\n0.990505 0.775325 0.713419 O\n0.288667 0.989438 0.190152 O\n0.288667 0.010562 0.809848 O\n0.711333 0.010562 0.190152 O\n0.711333 0.989438 0.809848 O\n0.201350 0.306240 0.988765 O\n0.798650 0.306240 0.011235 O\n0.201350 0.693760 0.011235 O\n0.798650 0.693760 0.988765 O\n0.509495 0.275325 0.213419 O\n0.490505 0.724675 0.213419 O\n0.490505 0.275325 0.786581 O\n0.509495 0.724675 0.786581 O\n0.211333 0.510562 0.309848 O\n0.211333 0.489438 0.690152 O\n0.788667 0.489438 0.309848 O\n0.788667 0.510562 0.690152 O\n0.298650 0.193760 0.511235 O\n0.701350 0.193760 0.488765 O\n0.298650 0.806240 0.488765 O\n0.701350 0.806240 0.511235 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-La-O",
"density": 6.44248055399735,
"density_atomic": 0.06244699775217094,
"volume": 640.5432036740216,
"volume_molar": 9.643603338465768,
"formula_full": "Ba4 Ca4 La4 Bi4 O24",
"formula_reduced": "BaCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -280.91554916,
"energy_per_atom": -7.022888729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.42754916,
"band_gap": 1.9504,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.296000Z",
"spacegroup": 48
},
{
"id": "mp-1522279",
"created_at": "2022-09-04T14:46:56.453883Z",
"structure_string": "Ba2 Ca2 La2 Bi2 O12\n1.0\n6.084874 0.004638 0.025000\n0.011336 6.221848 -0.030327\n0.046123 -0.032226 8.743857\nBa Ca La Bi O\n2 2 2 2 12\ndirect\n0.992515 0.042276 0.250605 Ba\n0.007485 0.957724 0.749395 Ba\n0.511015 0.547001 0.252767 Ca\n0.488985 0.452999 0.747233 Ca\n0.500000 0.000000 0.000000 La\n-0.000000 0.500000 0.500000 La\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.190223 0.217880 0.950952 O\n0.322001 0.709600 0.561705 O\n0.809777 0.782120 0.049048 O\n0.677999 0.290400 0.438295 O\n0.285921 0.684045 0.930862 O\n0.216531 0.196395 0.541143 O\n0.714079 0.315955 0.069138 O\n0.783469 0.803605 0.458857 O\n0.421384 0.931779 0.263666 O\n0.126321 0.483709 0.233535 O\n0.578616 0.068221 0.736334 O\n0.873679 0.516291 0.766465 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-La-O",
"density": 6.233261587562817,
"density_atomic": 0.06041903721474373,
"volume": 331.0214945815043,
"volume_molar": 9.967290174776982,
"formula_full": "Ba2 Ca2 La2 Bi2 O12",
"formula_reduced": "BaCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -140.17607251,
"energy_per_atom": -7.008803625500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.93207251,
"band_gap": 1.6524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.294000Z",
"spacegroup": 2
},
{
"id": "mp-1520258",
"created_at": "2022-09-04T14:44:24.010416Z",
"structure_string": "Ba1 Ca1 In1 Sb1 O6\n1.0\n0.000000 -4.138862 -4.138862\n4.138862 -0.000000 -4.138862\n4.138862 -4.138862 -0.000000\nBa Ca In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741130 0.258870 0.258870 O\n0.258870 0.741130 0.741130 O\n0.741130 0.258870 0.741130 O\n0.258870 0.741130 0.258870 O\n0.741130 0.741130 0.258870 O\n0.258870 0.258870 0.741130 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"In",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-In-O-Sb",
"density": 5.9721251063784315,
"density_atomic": 0.07052241333545946,
"volume": 141.7988909771454,
"volume_molar": 8.539328810762637,
"formula_full": "Ba1 Ca1 In1 Sb1 O6",
"formula_reduced": "BaCaInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -65.15429373,
"energy_per_atom": -6.515429373000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.03229372999999,
"band_gap": 0.9295,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.450000Z",
"spacegroup": 216
},
{
"id": "mp-1518191",
"created_at": "2022-09-04T14:39:41.744328Z",
"structure_string": "Ba1 Ca1 In1 Bi1 O6\n1.0\n-0.000000 -4.248188 -4.248188\n4.248188 -0.000000 -4.248188\n4.248188 -4.248188 0.000000\nBa Ca In Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 In\n-0.000000 -0.000000 -0.000000 Bi\n0.751500 0.248500 0.248500 O\n0.248500 0.751500 0.751500 O\n0.751500 0.248500 0.751500 O\n0.248500 0.751500 0.248500 O\n0.751500 0.751500 0.248500 O\n0.248500 0.248500 0.751500 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"In",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-In-O",
"density": 6.467367976751551,
"density_atomic": 0.06521670020012336,
"volume": 153.33495821337314,
"volume_molar": 9.234047017896513,
"formula_full": "Ba1 Ca1 In1 Bi1 O6",
"formula_reduced": "BaCaInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -62.07853383,
"energy_per_atom": -6.207853383,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.95653383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.654000Z",
"spacegroup": 216
},
{
"id": "mp-1518025",
"created_at": "2022-09-04T14:40:11.883811Z",
"structure_string": "Ba2 Ca2 In2 Bi2 O12\n1.0\n5.928331 0.008469 0.006029\n0.010759 6.004407 -0.007649\n0.008647 -0.010638 8.425292\nBa Ca In Bi O\n2 2 2 2 12\ndirect\n0.995013 0.034464 0.250443 Ba\n0.004987 0.965536 0.749557 Ba\n0.511788 0.546336 0.250057 Ca\n0.488212 0.453664 0.749943 Ca\n0.500000 -0.000000 -0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.212753 0.218742 0.958285 O\n0.305212 0.703734 0.553999 O\n0.787247 0.781258 0.041715 O\n0.694788 0.296266 0.446001 O\n0.295123 0.698425 0.943372 O\n0.215342 0.214190 0.537476 O\n0.704877 0.301575 0.056628 O\n0.784658 0.785810 0.462524 O\n0.433359 0.941343 0.252061 O\n0.108183 0.495725 0.246571 O\n0.566641 0.058657 0.747939 O\n0.891817 0.504275 0.753429 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"In",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-In-O",
"density": 6.613227823166934,
"density_atomic": 0.0666875455129466,
"volume": 299.90607460754774,
"volume_molar": 9.030382980328572,
"formula_full": "Ba2 Ca2 In2 Bi2 O12",
"formula_reduced": "BaCaInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -126.26862928,
"energy_per_atom": -6.313431464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.02462928,
"band_gap": 0.8218999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.107000Z",
"spacegroup": 2
},
{
"id": "mp-1518032",
"created_at": "2022-09-04T14:44:00.660048Z",
"structure_string": "Ba4 Ca4 In4 Bi4 O24\n1.0\n8.433230 0.000000 0.000000\n0.000000 8.449691 0.000000\n0.000000 0.000000 8.421157\nBa Ca In Bi 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\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n-0.000000 0.500000 0.000000 Ca\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.250000 In\n0.750000 0.250000 0.750000 In\n0.250000 0.750000 0.750000 In\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.998453 0.219588 0.280796 O\n0.001547 0.780412 0.280796 O\n0.001547 0.219588 0.719204 O\n0.998453 0.780412 0.719204 O\n0.287038 0.996574 0.192906 O\n0.287038 0.003426 0.807094 O\n0.712962 0.003426 0.192906 O\n0.712962 0.996574 0.807094 O\n0.204884 0.303197 0.996830 O\n0.795116 0.303197 0.003170 O\n0.204884 0.696803 0.003170 O\n0.795116 0.696803 0.996830 O\n0.501547 0.280412 0.219204 O\n0.498453 0.719588 0.219204 O\n0.498453 0.280412 0.780796 O\n0.501547 0.719588 0.780796 O\n0.212962 0.503426 0.307094 O\n0.212962 0.496574 0.692906 O\n0.787038 0.496574 0.307094 O\n0.787038 0.503426 0.692906 O\n0.295116 0.196803 0.503170 O\n0.704884 0.196803 0.496830 O\n0.295116 0.803197 0.496830 O\n0.704884 0.803197 0.503170 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"In",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-In-O",
"density": 6.610315768388043,
"density_atomic": 0.06665818045993524,
"volume": 600.0763855839407,
"volume_molar": 9.034361151846314,
"formula_full": "Ba4 Ca4 In4 Bi4 O24",
"formula_reduced": "BaCaInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -252.27713951,
"energy_per_atom": -6.3069284877500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.78913951,
"band_gap": 0.5144000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.524000Z",
"spacegroup": 48
},
{
"id": "mp-1096623",
"created_at": "2022-09-04T14:43:09.630418Z",
"structure_string": "Ba1 Ca1 In2\n1.0\n-6.551808 6.671395 9.956290\n6.551808 -6.671395 9.956290\n6.551808 6.671395 -9.956290\nBa Ca In\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.243411 0.243411 In\n0.000000 0.756589 0.756589 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"In"
],
"chemical_system": "Ba-Ca-In",
"density": 0.3882861570947227,
"density_atomic": 0.0022978657127827066,
"volume": 1740.7457614901332,
"volume_molar": 262.0754000766742,
"formula_full": "Ba1 Ca1 In2",
"formula_reduced": "BaCaIn2",
"formula_anonymous": "ABC2",
"energy": -4.55423677,
"energy_per_atom": -1.1385591925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.55423677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8405212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.747000Z",
"spacegroup": 71
},
{
"id": "mp-766308",
"created_at": "2022-09-04T14:46:54.640531Z",
"structure_string": "Ba4 Ca4 I16\n1.0\n7.155781 7.976007 0.000000\n-7.155781 7.976007 0.000000\n0.000000 5.759478 12.007412\nBa Ca I\n4 4 16\ndirect\n0.700119 0.700119 0.145437 Ba\n0.700731 0.299269 0.500000 Ba\n0.299269 0.700731 0.500000 Ba\n0.299881 0.299881 0.854563 Ba\n0.682501 0.682501 0.658863 Ca\n0.681589 0.318411 0.000000 Ca\n0.318411 0.681589 0.000000 Ca\n0.317499 0.317499 0.341137 Ca\n0.663512 0.976467 0.588322 I\n0.976467 0.663512 0.588322 I\n0.338115 0.975777 0.923549 I\n0.975777 0.338115 0.923549 I\n0.643045 0.643045 0.918922 I\n0.652724 0.652724 0.431291 I\n0.358771 0.653926 0.755980 I\n0.653926 0.358771 0.755980 I\n0.641229 0.346074 0.244020 I\n0.346074 0.641229 0.244020 I\n0.347276 0.347276 0.568709 I\n0.356955 0.356955 0.081078 I\n0.661885 0.024223 0.076451 I\n0.024223 0.661885 0.076451 I\n0.336488 0.023533 0.411678 I\n0.023533 0.336488 0.411678 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.31964918685026,
"density_atomic": 0.017510125808300362,
"volume": 1370.6354975829602,
"volume_molar": 34.392332904571774,
"formula_full": "Ba4 Ca4 I16",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -85.09328004,
"energy_per_atom": -3.5455533349999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.02928004,
"band_gap": 3.0008000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.035000Z",
"spacegroup": 12
},
{
"id": "mp-766359",
"created_at": "2022-09-04T14:45:59.785572Z",
"structure_string": "Ba8 Ca8 I32\n1.0\n10.868422 0.000000 0.000000\n0.000000 10.839464 0.000000\n0.000000 9.252327 18.648177\nBa Ca I\n8 8 32\ndirect\n0.971743 0.242310 0.151473 Ba\n0.706875 0.685863 0.142939 Ba\n0.471743 0.757690 0.348527 Ba\n0.206875 0.314137 0.357061 Ba\n0.793125 0.685863 0.642939 Ba\n0.528257 0.242310 0.651473 Ba\n0.293125 0.314137 0.857061 Ba\n0.028257 0.757690 0.848527 Ba\n0.451909 0.275941 0.082751 Ca\n0.166294 0.843381 0.080745 Ca\n0.951909 0.724059 0.417249 Ca\n0.666294 0.156619 0.419255 Ca\n0.333706 0.843381 0.580745 Ca\n0.048091 0.275941 0.582751 Ca\n0.833706 0.156619 0.919255 Ca\n0.548091 0.724059 0.917249 Ca\n0.431044 0.779264 0.043868 I\n0.224341 0.138954 0.056426 I\n0.678781 0.465311 0.053112 I\n0.895639 0.987909 0.090674 I\n0.999683 0.597708 0.102343 I\n0.567075 0.001945 0.188247 I\n0.280524 0.327347 0.189212 I\n0.257679 0.685156 0.238823 I\n0.757679 0.314844 0.261177 I\n0.780524 0.672653 0.310788 I\n0.067075 0.998055 0.311753 I\n0.499683 0.402292 0.397657 I\n0.395639 0.012091 0.409326 I\n0.724341 0.861046 0.443574 I\n0.178781 0.534689 0.446888 I\n0.931044 0.220736 0.456132 I\n0.068956 0.779264 0.543868 I\n0.821219 0.465311 0.553112 I\n0.275659 0.138954 0.556426 I\n0.604361 0.987909 0.590674 I\n0.500317 0.597708 0.602343 I\n0.932925 0.001945 0.688247 I\n0.219476 0.327347 0.689212 I\n0.242321 0.685156 0.738823 I\n0.742321 0.314844 0.761177 I\n0.719476 0.672653 0.810788 I\n0.432925 0.998055 0.811753 I\n0.000317 0.402292 0.897657 I\n0.104361 0.012091 0.909326 I\n0.321219 0.534689 0.946888 I\n0.775659 0.861046 0.943574 I\n0.568956 0.220736 0.956132 I\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 4.142223029589628,
"density_atomic": 0.02184894917856425,
"volume": 2196.901993213122,
"volume_molar": 27.562610498029134,
"formula_full": "Ba8 Ca8 I32",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -170.95057945000002,
"energy_per_atom": -3.561470405208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.82257945,
"band_gap": 3.4231,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0131641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.968000Z",
"spacegroup": 14
},
{
"id": "mp-766325",
"created_at": "2022-09-04T14:39:48.258053Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n5.542921 5.540421 0.000000\n-5.542921 5.540421 0.000000\n0.000000 0.111426 4.965111\nBa Ca I\n1 1 4\ndirect\n0.998068 0.998068 0.484390 Ba\n0.498535 0.498535 0.987386 Ca\n0.796741 0.226056 0.980801 I\n0.226056 0.796741 0.980801 I\n0.682769 0.682769 0.474876 I\n0.315201 0.315201 0.496329 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.730042339455216,
"density_atomic": 0.019674823138802335,
"volume": 304.9582686294601,
"volume_molar": 30.608360326875022,
"formula_full": "Ba1 Ca1 I4",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -21.54494012,
"energy_per_atom": -3.590823353333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.02894012,
"band_gap": 3.27,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.310000Z",
"spacegroup": 8
},
{
"id": "mp-753486",
"created_at": "2022-09-04T14:40:19.804108Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n-4.987513 5.493367 5.527352\n4.987513 -5.493367 5.527352\n4.987513 5.493367 -5.527352\nBa Ca I\n2 2 8\ndirect\n0.020536 0.750000 0.270536 Ba\n0.979464 0.250000 0.729464 Ba\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.298638 0.567117 0.731521 I\n0.213792 0.019864 0.733656 I\n0.786208 0.519864 0.806072 I\n0.664404 0.932883 0.731521 I\n0.335596 0.067117 0.268479 I\n0.786208 0.980136 0.266344 I\n0.213792 0.480136 0.193928 I\n0.701362 0.432883 0.268479 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.7556438522552207,
"density_atomic": 0.019809863224298906,
"volume": 605.7588517461706,
"volume_molar": 30.399708931928426,
"formula_full": "Ba2 Ca2 I8",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -43.09648099,
"energy_per_atom": -3.5913734158333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.06448099,
"band_gap": 3.3934,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.097000Z",
"spacegroup": 74
},
{
"id": "mp-766349",
"created_at": "2022-09-04T14:47:25.568416Z",
"structure_string": "Ba4 Ca4 I16\n1.0\n8.333618 0.000000 0.000000\n0.000000 8.567889 0.000000\n0.000000 5.310358 16.760158\nBa Ca I\n4 4 16\ndirect\n0.046599 0.718418 0.842716 Ba\n0.453401 0.718418 0.342716 Ba\n0.546599 0.281582 0.657284 Ba\n0.953401 0.281582 0.157284 Ba\n0.345780 0.812610 0.596566 Ca\n0.154220 0.812610 0.096566 Ca\n0.845780 0.187390 0.903434 Ca\n0.654220 0.187390 0.403434 Ca\n0.188663 0.040913 0.677415 I\n0.311337 0.040913 0.177415 I\n0.689691 0.952769 0.580249 I\n0.810309 0.952769 0.080249 I\n0.357191 0.538835 0.758987 I\n0.260134 0.538486 0.524333 I\n0.142809 0.538835 0.258987 I\n0.760134 0.461514 0.975667 I\n0.239866 0.538486 0.024333 I\n0.857191 0.461165 0.741013 I\n0.739866 0.461514 0.475667 I\n0.642809 0.461165 0.241013 I\n0.189691 0.047231 0.919751 I\n0.310309 0.047231 0.419751 I\n0.688663 0.959087 0.822585 I\n0.811337 0.959087 0.322585 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.802144665325878,
"density_atomic": 0.020055140674181505,
"volume": 1196.7006559518682,
"volume_molar": 30.027915823860344,
"formula_full": "Ba4 Ca4 I16",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -85.76936003,
"energy_per_atom": -3.5737233345833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.70536003,
"band_gap": 3.2719,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0824928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.380000Z",
"spacegroup": 14
}
]
}