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=-band_gap&page=1724",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=1722",
"results": [
{
"id": "mp-7787",
"created_at": "2022-09-04T14:42:03.184263Z",
"structure_string": "Hf4 S4 O4\n1.0\n5.698620 0.000000 0.000000\n0.000000 5.698620 0.000000\n0.000000 0.000000 5.698620\nHf S O\n4 4 4\ndirect\n0.679688 0.820312 0.179688 Hf\n0.820312 0.179688 0.679688 Hf\n0.179688 0.679688 0.820312 Hf\n0.320312 0.320312 0.320312 Hf\n0.919025 0.419025 0.080975 S\n0.080975 0.919025 0.419025 S\n0.419025 0.080975 0.919025 S\n0.580975 0.580975 0.580975 S\n0.405089 0.594911 0.094911 O\n0.594911 0.094911 0.405089 O\n0.905089 0.905089 0.905089 O\n0.094911 0.405089 0.594911 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"S",
"O"
],
"chemical_system": "Hf-O-S",
"density": 8.131534259640558,
"density_atomic": 0.06484435163021404,
"volume": 185.05852396261196,
"volume_molar": 9.287070667839018,
"formula_full": "Hf4 S4 O4",
"formula_reduced": "HfSO",
"formula_anonymous": "ABC",
"energy": -111.6726761,
"energy_per_atom": -9.306056341666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.9126761,
"band_gap": 2.8690999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001355,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.683000Z",
"spacegroup": 198
},
{
"id": "mp-1041219",
"created_at": "2022-09-04T14:46:41.183513Z",
"structure_string": "Ca2 Bi6 P6 O26\n1.0\n7.130939 0.000000 0.000000\n0.000000 8.472225 0.000000\n0.000000 1.930570 10.942942\nCa Bi P O\n2 6 6 26\ndirect\n0.750000 0.381665 0.182280 Ca\n0.250000 0.618335 0.817720 Ca\n0.250000 0.642762 0.222417 Bi\n0.750000 0.357238 0.777583 Bi\n0.250000 0.202661 0.440355 Bi\n0.500000 0.000000 0.000000 Bi\n0.750000 0.797339 0.559645 Bi\n0.000000 0.000000 0.000000 Bi\n0.250000 0.776393 0.514779 P\n0.750000 0.223607 0.485221 P\n0.250000 0.272088 0.765762 P\n0.750000 0.727912 0.234238 P\n0.750000 0.677745 0.890909 P\n0.250000 0.322255 0.109091 P\n0.750000 0.650355 0.753719 O\n0.577578 0.244843 0.396997 O\n0.250000 0.218183 0.641726 O\n0.564602 0.768629 0.907809 O\n0.750000 0.349396 0.570485 O\n0.750000 0.125967 0.897063 O\n0.250000 0.650604 0.429515 O\n0.064602 0.231371 0.092191 O\n0.250000 0.945429 0.430346 O\n0.750000 0.054571 0.569654 O\n0.080651 0.380939 0.784760 O\n0.250000 0.874033 0.102937 O\n0.580651 0.619061 0.215240 O\n0.750000 0.505837 0.967450 O\n0.750000 0.781817 0.358274 O\n0.435398 0.231371 0.092191 O\n0.922422 0.244843 0.396997 O\n0.422422 0.755157 0.603003 O\n0.419349 0.380939 0.784760 O\n0.250000 0.349645 0.246281 O\n0.750000 0.885264 0.135198 O\n0.250000 0.114736 0.864802 O\n0.919349 0.619061 0.215240 O\n0.935398 0.768629 0.907809 O\n0.077578 0.755157 0.603003 O\n0.250000 0.494163 0.032550 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Ca-O-P",
"density": 4.862347002510171,
"density_atomic": 0.06050366622953256,
"volume": 661.1169618755355,
"volume_molar": 9.953348508095072,
"formula_full": "Ca2 Bi6 P6 O26",
"formula_reduced": "CaBi3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -287.48398511000005,
"energy_per_atom": -7.187099627750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.62198511,
"band_gap": 2.869,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.207000Z",
"spacegroup": 11
},
{
"id": "mp-780561",
"created_at": "2022-09-04T14:39:59.109884Z",
"structure_string": "La12 Ga20 O48\n1.0\n-6.389434 6.389434 6.389434\n6.389434 -6.389434 6.389434\n6.389434 6.389434 -6.389434\nLa Ga O\n12 20 48\ndirect\n0.750000 0.125000 0.375000 La\n0.875000 0.625000 0.250000 La\n0.375000 0.125000 0.250000 La\n0.250000 0.375000 0.125000 La\n0.125000 0.250000 0.375000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.750000 0.125000 La\n0.875000 0.750000 0.625000 La\n0.750000 0.625000 0.875000 La\n0.125000 0.375000 0.750000 La\n0.625000 0.875000 0.750000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.250000 0.125000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.875000 0.125000 0.750000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.375000 0.250000 0.625000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.625000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.000000 0.500000 0.500000 Ga\n0.375000 0.625000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.125000 0.750000 0.875000 Ga\n0.903261 0.021006 0.320903 O\n0.882255 0.403261 0.082359 O\n0.917641 0.299897 0.320903 O\n0.978994 0.679097 0.096739 O\n0.917641 0.117745 0.596739 O\n0.582359 0.179097 0.200103 O\n0.617745 0.417641 0.096739 O\n0.200103 0.117745 0.021006 O\n0.596739 0.179097 0.478994 O\n0.700103 0.679097 0.082359 O\n0.903261 0.382255 0.582359 O\n0.679097 0.082359 0.700103 O\n0.117745 0.021006 0.200103 O\n0.820903 0.521006 0.403261 O\n0.478994 0.382255 0.299897 O\n0.478994 0.596739 0.179097 O\n0.021006 0.200103 0.117745 O\n0.417641 0.096739 0.617745 O\n0.820903 0.799897 0.417641 O\n0.382255 0.299897 0.478994 O\n0.679097 0.096739 0.978994 O\n0.799897 0.417641 0.820903 O\n0.700103 0.521006 0.617745 O\n0.596739 0.917641 0.117745 O\n0.299897 0.478994 0.382255 O\n0.200103 0.582359 0.179097 O\n0.403261 0.082359 0.882255 O\n0.617745 0.700103 0.521006 O\n0.320903 0.903261 0.021006 O\n0.179097 0.200103 0.582359 O\n0.521006 0.403261 0.820903 O\n0.582359 0.903261 0.382255 O\n0.978994 0.799897 0.882255 O\n0.521006 0.617745 0.700103 O\n0.882255 0.978994 0.799897 O\n0.320903 0.917641 0.299897 O\n0.179097 0.478994 0.596739 O\n0.403261 0.820903 0.521006 O\n0.299897 0.320903 0.917641 O\n0.096739 0.617745 0.417641 O\n0.799897 0.882255 0.978994 O\n0.382255 0.582359 0.903261 O\n0.417641 0.820903 0.799897 O\n0.082359 0.882255 0.403261 O\n0.021006 0.320903 0.903261 O\n0.082359 0.700103 0.679097 O\n0.117745 0.596739 0.917641 O\n0.096739 0.978994 0.679097 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"La",
"Ga",
"O"
],
"chemical_system": "Ga-La-O",
"density": 6.0942599378926285,
"density_atomic": 0.07667306603830937,
"volume": 1043.3911689409726,
"volume_molar": 7.854310608879346,
"formula_full": "La12 Ga20 O48",
"formula_reduced": "La3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.14338131,
"energy_per_atom": -7.389292266375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.16738131,
"band_gap": 2.869,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.942000Z",
"spacegroup": 230
},
{
"id": "mp-12630",
"created_at": "2022-09-04T14:46:00.934443Z",
"structure_string": "Mg2 Se2 O8\n1.0\n2.751752 -4.174668 0.000000\n2.751752 4.174668 0.000000\n0.000000 0.000000 6.670713\nMg Se O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.349356 0.650644 0.750000 Se\n0.650644 0.349356 0.250000 Se\n0.220836 0.281771 0.750000 O\n0.779164 0.718229 0.250000 O\n0.281771 0.220836 0.250000 O\n0.718229 0.779164 0.750000 O\n0.242481 0.757519 0.957866 O\n0.757519 0.242481 0.457866 O\n0.757519 0.242481 0.042134 O\n0.242481 0.757519 0.542134 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Se",
"O"
],
"chemical_system": "Mg-O-Se",
"density": 3.6244695130897613,
"density_atomic": 0.0782974756904347,
"volume": 153.26164597495438,
"volume_molar": 7.6913600430871885,
"formula_full": "Mg2 Se2 O8",
"formula_reduced": "MgSeO4",
"formula_anonymous": "ABC4",
"energy": -72.24314973999999,
"energy_per_atom": -6.020262478333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.74714974,
"band_gap": 2.869,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.976000Z",
"spacegroup": 63
},
{
"id": "mp-1521926",
"created_at": "2022-09-04T14:41:50.707677Z",
"structure_string": "Ba1 Sr1 Sm1 Nb1 O6\n1.0\n0.000000 -4.303971 -4.303971\n4.303971 0.000000 -4.303971\n4.303971 -4.303971 -0.000000\nBa Sr Sm Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 -0.000000 0.000000 Nb\n0.765724 0.234276 0.234276 O\n0.234276 0.765724 0.765724 O\n0.765724 0.234276 0.765724 O\n0.234276 0.765724 0.234276 O\n0.765724 0.765724 0.234276 O\n0.234276 0.234276 0.765724 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sm-Sr",
"density": 5.875592969692266,
"density_atomic": 0.06271363804466677,
"volume": 159.4549497013339,
"volume_molar": 9.602601519801526,
"formula_full": "Ba1 Sr1 Sm1 Nb1 O6",
"formula_reduced": "BaSrSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.70939667,
"energy_per_atom": -8.170939667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.58739667,
"band_gap": 2.8688,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.970000Z",
"spacegroup": 216
},
{
"id": "mp-1196065",
"created_at": "2022-09-04T14:44:55.339551Z",
"structure_string": "Cs4 I8 O22\n1.0\n3.714903 -6.434401 0.000000\n3.714903 6.434401 0.000000\n0.000000 0.000000 14.186854\nCs I O\n4 8 22\ndirect\n0.666667 0.333333 0.014509 Cs\n0.333333 0.666667 0.514509 Cs\n0.333333 0.666667 0.144284 Cs\n0.666667 0.333333 0.644284 Cs\n0.813624 0.667207 0.319591 I\n0.332793 0.146418 0.319591 I\n0.853582 0.186376 0.319591 I\n0.186376 0.332793 0.819591 I\n0.667207 0.853582 0.819591 I\n0.146418 0.813624 0.819591 I\n0.000000 0.000000 0.067123 I\n0.000000 0.000000 0.567123 I\n0.058374 0.667037 0.327429 O\n0.332963 0.391337 0.327429 O\n0.608663 0.941626 0.327429 O\n0.941626 0.332963 0.827429 O\n0.667037 0.608663 0.827429 O\n0.391337 0.058374 0.827429 O\n0.770007 0.655197 0.193642 O\n0.344803 0.114810 0.193642 O\n0.885190 0.229993 0.193642 O\n0.229993 0.344803 0.693642 O\n0.655197 0.885190 0.693642 O\n0.114810 0.770007 0.693642 O\n0.666667 0.333333 0.335967 O\n0.333333 0.666667 0.835967 O\n0.000000 0.000000 0.316053 O\n0.000000 0.000000 0.816053 O\n0.160505 0.252880 0.008613 O\n0.747120 0.907625 0.008613 O\n0.092375 0.839495 0.008613 O\n0.839495 0.747120 0.508613 O\n0.252880 0.092375 0.508613 O\n0.907625 0.160505 0.508613 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Cs",
"I",
"O"
],
"chemical_system": "Cs-I-O",
"density": 4.6490773468769,
"density_atomic": 0.05013109841596907,
"volume": 678.2217241258259,
"volume_molar": 12.012784379928268,
"formula_full": "Cs4 I8 O22",
"formula_reduced": "Cs2I4O11",
"formula_anonymous": "A2B4C11",
"energy": -163.62502335,
"energy_per_atom": -4.8125006867647055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.51102335,
"band_gap": 2.8686000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.683000Z",
"spacegroup": 173
},
{
"id": "mp-1228037",
"created_at": "2022-09-04T14:41:57.739326Z",
"structure_string": "Ba1 Ca1 Dy2 F10\n1.0\n3.874854 3.490167 0.000000\n-3.874854 3.490167 0.000000\n0.000000 0.348246 7.064177\nBa Ca Dy F\n1 1 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.731436 0.731436 0.739470 F\n0.258649 0.756717 0.290073 F\n0.756717 0.258649 0.290073 F\n0.268564 0.268564 0.260530 F\n0.741351 0.243283 0.709927 F\n0.243283 0.741351 0.709927 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Dy",
"F"
],
"chemical_system": "Ba-Ca-Dy-F",
"density": 6.017362258554756,
"density_atomic": 0.0732714719727559,
"volume": 191.07027091260755,
"volume_molar": 8.218943332050403,
"formula_full": "Ba1 Ca1 Dy2 F10",
"formula_reduced": "BaCaDy2F10",
"formula_anonymous": "ABC2D10",
"energy": -87.12697119,
"energy_per_atom": -6.223355085000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.50697119,
"band_gap": 2.8686000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.997000Z",
"spacegroup": 12
},
{
"id": "mp-861938",
"created_at": "2022-09-04T14:47:11.052525Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.732943 0.000000 0.000000\n0.000000 6.643135 0.000000\n0.000000 2.616325 8.393261\nK La Si S\n2 2 2 8\ndirect\n0.975255 0.228571 0.566064 K\n0.475255 0.771429 0.433936 K\n0.491091 0.732725 0.947319 La\n0.991091 0.267275 0.052681 La\n0.462192 0.285839 0.816052 Si\n0.962192 0.714161 0.183948 Si\n0.461180 0.093518 0.664334 S\n0.227728 0.511396 0.770321 S\n0.723462 0.475624 0.784621 S\n0.926091 0.898128 0.940385 S\n0.426091 0.101872 0.059615 S\n0.223462 0.524376 0.215379 S\n0.727728 0.488604 0.229679 S\n0.961180 0.906482 0.335666 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"La",
"Si",
"S"
],
"chemical_system": "K-La-S-Si",
"density": 2.9578131006929658,
"density_atomic": 0.03729231048780357,
"volume": 375.4125131125542,
"volume_molar": 16.148478550208196,
"formula_full": "K2 La2 Si2 S8",
"formula_reduced": "KLaSiS4",
"formula_anonymous": "ABCD4",
"energy": -80.77502522,
"energy_per_atom": -5.769644658571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.75102522,
"band_gap": 2.8686000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.062000Z",
"spacegroup": 4
},
{
"id": "mp-22855",
"created_at": "2022-09-04T14:46:25.281305Z",
"structure_string": "Hg4 Cl8\n1.0\n4.367340 0.000000 0.000000\n0.000000 6.603722 0.000000\n0.000000 0.000000 13.584397\nHg Cl\n4 8\ndirect\n0.557482 0.750000 0.626067 Hg\n0.057482 0.250000 0.873933 Hg\n0.442518 0.250000 0.373933 Hg\n0.942518 0.750000 0.126067 Hg\n0.275466 0.750000 0.993319 Cl\n0.775466 0.250000 0.506681 Cl\n0.724534 0.250000 0.006681 Cl\n0.224534 0.750000 0.493319 Cl\n0.610747 0.750000 0.259254 Cl\n0.110747 0.250000 0.240746 Cl\n0.389253 0.250000 0.740746 Cl\n0.889253 0.750000 0.759254 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg",
"density": 4.602845244468777,
"density_atomic": 0.030629160615552355,
"volume": 391.7835082266944,
"volume_molar": 19.6614619498981,
"formula_full": "Hg4 Cl8",
"formula_reduced": "HgCl2",
"formula_anonymous": "AB2",
"energy": -28.121688910000003,
"energy_per_atom": -2.3434740758333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.20968891,
"band_gap": 2.8686,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.240000Z",
"spacegroup": 62
},
{
"id": "mp-21706",
"created_at": "2022-09-04T14:42:51.895800Z",
"structure_string": "Gd4 Al12 Pb8 O32\n1.0\n9.578349 0.000000 0.000000\n0.000000 9.578349 0.000000\n0.000000 0.000000 9.578349\nGd Al Pb O\n4 12 8 32\ndirect\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.500000 0.000000 0.250000 Al\n0.750000 0.500000 0.000000 Al\n0.250000 0.500000 0.000000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.750000 0.000000 0.500000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.366504 0.366504 0.366504 Pb\n0.866504 0.133496 0.866504 Pb\n0.133496 0.866504 0.866504 Pb\n0.866504 0.866504 0.133496 Pb\n0.366504 0.633496 0.633496 Pb\n0.633496 0.633496 0.366504 Pb\n0.633496 0.366504 0.633496 Pb\n0.133496 0.133496 0.133496 Pb\n0.514161 0.157590 0.157590 O\n0.514161 0.842410 0.842410 O\n0.157590 0.157590 0.514161 O\n0.842410 0.157590 0.485839 O\n0.157590 0.514161 0.157590 O\n0.842410 0.485839 0.157590 O\n0.014161 0.657590 0.342410 O\n0.014161 0.342410 0.657590 O\n0.985839 0.657590 0.657590 O\n0.342410 0.657590 0.014161 O\n0.657590 0.985839 0.657590 O\n0.657590 0.014161 0.342410 O\n0.657590 0.342410 0.014161 O\n0.342410 0.014161 0.657590 O\n0.657590 0.657590 0.985839 O\n0.342410 0.342410 0.985839 O\n0.342410 0.985839 0.342410 O\n0.842410 0.514161 0.842410 O\n0.157590 0.485839 0.842410 O\n0.157590 0.842410 0.485839 O\n0.842410 0.842410 0.514161 O\n0.485839 0.842410 0.157590 O\n0.485839 0.157590 0.842410 O\n0.985839 0.342410 0.342410 O\n0.611579 0.611579 0.611579 O\n0.111579 0.888421 0.111579 O\n0.111579 0.111579 0.888421 O\n0.888421 0.111579 0.111579 O\n0.388421 0.388421 0.611579 O\n0.611579 0.388421 0.388421 O\n0.388421 0.611579 0.388421 O\n0.888421 0.888421 0.888421 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Gd",
"Al",
"Pb",
"O"
],
"chemical_system": "Al-Gd-O-Pb",
"density": 5.900108502162565,
"density_atomic": 0.06372591144457053,
"volume": 878.7634218258203,
"volume_molar": 9.450066108882762,
"formula_full": "Gd4 Al12 Pb8 O32",
"formula_reduced": "GdAl3(PbO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -456.25235349,
"energy_per_atom": -8.147363455178573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.26835349,
"band_gap": 2.8685,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9984155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.296000Z",
"spacegroup": 224
},
{
"id": "mp-773023",
"created_at": "2022-09-04T14:44:24.815645Z",
"structure_string": "Li8 Cr8 Si24 O60\n1.0\n7.295882 -8.815910 0.000000\n7.295882 8.815910 0.000000\n0.000000 0.000000 10.263347\nLi Cr Si O\n8 8 24 60\ndirect\n0.500424 0.999576 0.750000 Li\n0.999576 0.500424 0.250000 Li\n0.399407 0.600593 0.726285 Li\n0.899407 0.100593 0.773715 Li\n0.100593 0.899407 0.226285 Li\n0.600593 0.399407 0.273715 Li\n0.000424 0.499576 0.750000 Li\n0.499576 0.000424 0.250000 Li\n0.242917 0.242917 0.000000 Cr\n0.340440 0.159560 0.250000 Cr\n0.159560 0.340440 0.750000 Cr\n0.257083 0.257083 0.500000 Cr\n0.742917 0.742917 0.500000 Cr\n0.840440 0.659560 0.250000 Cr\n0.659560 0.840440 0.750000 Cr\n0.757083 0.757083 0.000000 Cr\n0.034278 0.186616 0.192340 Si\n0.186616 0.034279 0.807660 Si\n0.695237 0.083509 0.962888 Si\n0.583509 0.195237 0.462888 Si\n0.195237 0.583509 0.537112 Si\n0.083509 0.695237 0.037112 Si\n0.465722 0.313384 0.692340 Si\n0.313384 0.465722 0.307660 Si\n0.762340 0.020255 0.489289 Si\n0.262340 0.520255 0.010711 Si\n0.020255 0.762340 0.510711 Si\n0.520255 0.262340 0.989289 Si\n0.237660 0.979745 0.510711 Si\n0.979745 0.237660 0.489289 Si\n0.479745 0.737660 0.010711 Si\n0.737660 0.479745 0.989289 Si\n0.534278 0.686616 0.307660 Si\n0.686616 0.534278 0.692340 Si\n0.804763 0.416491 0.462888 Si\n0.916491 0.304763 0.962888 Si\n0.416491 0.804763 0.537112 Si\n0.304763 0.916491 0.037112 Si\n0.965722 0.813384 0.807660 Si\n0.813384 0.965721 0.192340 Si\n0.247598 0.026408 0.662974 O\n0.026408 0.247598 0.337026 O\n0.160579 0.150975 0.158270 O\n0.150975 0.160579 0.841730 O\n0.092122 0.245272 0.585996 O\n0.245272 0.092122 0.414004 O\n0.407878 0.254728 0.085996 O\n0.254728 0.407878 0.914004 O\n0.339421 0.349025 0.658270 O\n0.349025 0.339421 0.341730 O\n0.516932 0.154981 0.329237 O\n0.654981 0.016932 0.829237 O\n0.016932 0.654981 0.170763 O\n0.154981 0.516932 0.670763 O\n0.496093 0.214618 0.586282 O\n0.714618 0.996093 0.086282 O\n0.996093 0.714618 0.913718 O\n0.214618 0.496093 0.413718 O\n0.655933 0.094072 0.517591 O\n0.594072 0.155933 0.017591 O\n0.155933 0.594072 0.982409 O\n0.094072 0.655933 0.482409 O\n0.252402 0.473592 0.162974 O\n0.473592 0.252402 0.837026 O\n0.065832 0.934168 0.814034 O\n0.390231 0.609769 0.979694 O\n0.934168 0.065832 0.185966 O\n0.675221 0.324779 0.433618 O\n0.890231 0.109769 0.520306 O\n0.824779 0.175221 0.933618 O\n0.565832 0.434168 0.685966 O\n0.609769 0.390231 0.020306 O\n0.434168 0.565832 0.314034 O\n0.175221 0.824779 0.066382 O\n0.109769 0.890231 0.479694 O\n0.324779 0.675221 0.566382 O\n0.526408 0.747598 0.162974 O\n0.747598 0.526408 0.837026 O\n0.405928 0.844067 0.982409 O\n0.844067 0.405928 0.017591 O\n0.905928 0.344067 0.517591 O\n0.344067 0.905928 0.482409 O\n0.503907 0.785382 0.413718 O\n0.003907 0.285382 0.086282 O\n0.785382 0.503907 0.586282 O\n0.285382 0.003907 0.913718 O\n0.983068 0.345019 0.829237 O\n0.483068 0.845019 0.670763 O\n0.845019 0.483068 0.329237 O\n0.345019 0.983068 0.170763 O\n0.660579 0.650975 0.341730 O\n0.650975 0.660579 0.658270 O\n0.745272 0.592122 0.085996 O\n0.592122 0.745272 0.914004 O\n0.907878 0.754728 0.414004 O\n0.754728 0.907878 0.585996 O\n0.849025 0.839421 0.158270 O\n0.839421 0.849025 0.841730 O\n0.752402 0.973592 0.337026 O\n0.973592 0.752402 0.662974 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.6481527117074304,
"density_atomic": 0.07574187337825246,
"volume": 1320.2736549781816,
"volume_molar": 7.950873791998285,
"formula_full": "Li8 Cr8 Si24 O60",
"formula_reduced": "Li2Cr2(Si2O5)3",
"formula_anonymous": "A2B2C6D15",
"energy": -808.7053555000001,
"energy_per_atom": -8.087053555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -751.4933555,
"band_gap": 2.8684000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.505000Z",
"spacegroup": 64
},
{
"id": "mp-698446",
"created_at": "2022-09-04T14:47:04.110299Z",
"structure_string": "H24 Pt1 C8 N2 F6\n1.0\n-4.100373 4.100373 5.784097\n4.100373 -4.100373 5.784097\n4.100373 4.100373 -5.784097\nH Pt C N F\n24 1 8 2 6\ndirect\n0.312513 0.515488 0.290368 H\n0.225120 0.022145 0.709632 H\n0.022145 0.312513 0.797025 H\n0.515488 0.225120 0.202975 H\n0.687487 0.484512 0.709632 H\n0.774880 0.977855 0.290368 H\n0.977855 0.687487 0.202975 H\n0.484512 0.774880 0.797025 H\n0.309949 0.722634 0.266202 H\n0.456433 0.043748 0.733798 H\n0.043748 0.309949 0.587315 H\n0.722634 0.456433 0.412685 H\n0.690051 0.277366 0.733798 H\n0.543567 0.956252 0.266202 H\n0.956252 0.690051 0.412685 H\n0.277366 0.543567 0.587315 H\n0.517708 0.749280 0.518136 H\n0.231143 0.999572 0.481864 H\n0.999572 0.517708 0.768429 H\n0.749280 0.231144 0.231571 H\n0.482292 0.250720 0.481864 H\n0.768856 0.000428 0.518136 H\n0.000428 0.482292 0.231571 H\n0.250720 0.768857 0.768429 H\n0.000000 0.000000 0.000000 Pt\n0.356073 0.678564 0.384995 C\n0.293569 0.971078 0.615005 C\n0.971078 0.356073 0.677508 C\n0.678564 0.293569 0.322492 C\n0.643927 0.321436 0.615005 C\n0.706431 0.028922 0.384995 C\n0.028922 0.643927 0.322492 C\n0.321436 0.706431 0.677508 C\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.829005 0.829005 0.000000 F\n0.170995 0.170995 0.000000 F\n0.203377 0.870301 0.073678 F\n0.796623 0.129699 0.926322 F\n0.129699 0.203377 0.333076 F\n0.870301 0.796623 0.666924 F\n",
"nsites": 41,
"nelements": 5,
"elements": [
"H",
"Pt",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Pt",
"density": 1.952399852049803,
"density_atomic": 0.10540023219417562,
"volume": 388.9934504552794,
"volume_molar": 5.713593447218973,
"formula_full": "H24 Pt1 C8 N2 F6",
"formula_reduced": "H24PtC8(NF3)2",
"formula_anonymous": "AB2C6D8E24",
"energy": -212.64348177,
"energy_per_atom": -5.186426384634146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.14948177,
"band_gap": 2.8681,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.105000Z",
"spacegroup": 87
}
]
}