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=11511",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=11509",
"results": [
{
"id": "mp-1522522",
"created_at": "2022-09-04T14:45:14.761391Z",
"structure_string": "Ba2 Ce2 Eu2 Nb2 O12\n1.0\n6.111072 0.004268 -0.020522\n-0.000409 6.170604 -0.010237\n-0.035287 -0.019867 8.667104\nBa Ce Eu Nb O\n2 2 2 2 12\ndirect\n0.509530 0.537105 0.249149 Ba\n0.490470 0.462895 0.750851 Ba\n0.000000 0.500000 0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.990751 0.046755 0.252188 Eu\n0.009249 0.953245 0.747812 Eu\n0.500000 -0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.224188 0.187487 0.954401 O\n0.264716 0.699766 0.540750 O\n0.775812 0.812513 0.045599 O\n0.735284 0.300234 0.459250 O\n0.303359 0.733214 0.957132 O\n0.183028 0.222147 0.543992 O\n0.696641 0.266786 0.042868 O\n0.816972 0.777853 0.456008 O\n0.406444 0.991098 0.230688 O\n0.068583 0.470938 0.268496 O\n0.593556 0.008902 0.769312 O\n0.931417 0.529062 0.731504 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ba-Ce-Eu-Nb-O",
"density": 6.283095947521035,
"density_atomic": 0.061195357798857965,
"volume": 326.8221760503089,
"volume_molar": 9.840845738322304,
"formula_full": "Ba2 Ce2 Eu2 Nb2 O12",
"formula_reduced": "BaCeEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -182.59087829000003,
"energy_per_atom": -9.129543914500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.34687829,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0059998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.252000Z",
"spacegroup": 2
},
{
"id": "mp-1522488",
"created_at": "2022-09-04T14:40:33.731373Z",
"structure_string": "Ba1 Ce1 Eu1 Nb1 O6\n1.0\n0.000000 -4.303507 -4.303507\n4.303507 0.000000 -4.303507\n4.303507 -4.303507 0.000000\nBa Ce Eu Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Nb\n0.736775 0.263225 0.263225 O\n0.263225 0.736775 0.736775 O\n0.736775 0.263225 0.736775 O\n0.263225 0.736775 0.263225 O\n0.736775 0.736775 0.263225 O\n0.263225 0.263225 0.736775 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ba-Ce-Eu-Nb-O",
"density": 6.441064921611271,
"density_atomic": 0.06273392540490964,
"volume": 159.4033839817297,
"volume_molar": 9.599496159583056,
"formula_full": "Ba1 Ce1 Eu1 Nb1 O6",
"formula_reduced": "BaCeEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -90.91464356,
"energy_per_atom": -9.091464356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.79264356000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.458000Z",
"spacegroup": 216
},
{
"id": "mp-1516655",
"created_at": "2022-09-04T14:46:23.710635Z",
"structure_string": "Ba4 Ce4 Eu4 Hf4 O24\n1.0\n8.597727 0.000000 0.000000\n0.000000 8.613079 0.000000\n0.000000 0.000000 8.584133\nBa Ce Eu Hf O\n4 4 4 4 24\ndirect\n0.000000 -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 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\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 Hf\n0.750000 0.750000 0.250000 Hf\n0.750000 0.250000 0.750000 Hf\n0.250000 0.750000 0.750000 Hf\n0.012736 0.213369 0.280135 O\n0.987264 0.786631 0.280135 O\n0.987264 0.213369 0.719865 O\n0.012736 0.786631 0.719865 O\n0.290001 0.013535 0.199685 O\n0.290001 0.986465 0.800315 O\n0.709999 0.986465 0.199685 O\n0.709999 0.013535 0.800315 O\n0.201993 0.293244 0.013267 O\n0.798007 0.293244 0.986733 O\n0.201993 0.706756 0.986733 O\n0.798007 0.706756 0.013267 O\n0.487264 0.286631 0.219865 O\n0.512736 0.713369 0.219865 O\n0.512736 0.286631 0.780135 O\n0.487264 0.713369 0.780135 O\n0.209999 0.486465 0.300315 O\n0.209999 0.513535 0.699685 O\n0.790001 0.513535 0.300315 O\n0.790001 0.486465 0.699685 O\n0.298007 0.206756 0.486733 O\n0.701993 0.206756 0.513267 O\n0.298007 0.793244 0.513267 O\n0.701993 0.793244 0.486733 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Hf",
"O"
],
"chemical_system": "Ba-Ce-Eu-Hf-O",
"density": 7.354911687394644,
"density_atomic": 0.06292474609673304,
"volume": 635.6799587003298,
"volume_molar": 9.570385474010934,
"formula_full": "Ba4 Ce4 Eu4 Hf4 O24",
"formula_reduced": "BaCeEuHfO6",
"formula_anonymous": "ABCDE6",
"energy": -384.86684374,
"energy_per_atom": -9.6216710935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.37884374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.8392475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.154000Z",
"spacegroup": 48
},
{
"id": "mp-1516530",
"created_at": "2022-09-04T14:48:10.892644Z",
"structure_string": "Ba1 Ce1 Eu1 Hf1 O6\n1.0\n0.000000 -4.317909 -4.317909\n4.317909 -0.000000 -4.317909\n4.317909 -4.317909 0.000000\nBa Ce Eu Hf O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n-0.000000 -0.000000 -0.000000 Ce\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Hf\n0.741566 0.258434 0.258434 O\n0.258434 0.741566 0.741566 O\n0.741566 0.258434 0.741566 O\n0.258434 0.741566 0.258434 O\n0.741566 0.741566 0.258434 O\n0.258434 0.258434 0.741566 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Hf",
"O"
],
"chemical_system": "Ba-Ce-Eu-Hf-O",
"density": 7.259480431373407,
"density_atomic": 0.062108286591839125,
"volume": 161.00911084083867,
"volume_molar": 9.696195291259723,
"formula_full": "Ba1 Ce1 Eu1 Hf1 O6",
"formula_reduced": "BaCeEuHfO6",
"formula_anonymous": "ABCDE6",
"energy": -93.80179404,
"energy_per_atom": -9.380179404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.67979404000002,
"band_gap": 0.1745999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.724000Z",
"spacegroup": 216
},
{
"id": "mp-1517518",
"created_at": "2022-09-04T14:47:28.290093Z",
"structure_string": "Ba1 Ce1 Eu1 Cr1 O6\n1.0\n-0.000000 -4.150020 -4.150020\n4.150020 -0.000000 -4.150020\n4.150020 -4.150020 0.000000\nBa Ce Eu Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n-0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Cr\n0.735444 0.264556 0.264556 O\n0.264556 0.735444 0.735444 O\n0.735444 0.264556 0.735444 O\n0.264556 0.735444 0.264556 O\n0.735444 0.735444 0.264556 O\n0.264556 0.264556 0.735444 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Cr",
"O"
],
"chemical_system": "Ba-Ce-Cr-Eu-O",
"density": 6.70725682697101,
"density_atomic": 0.06995510861968016,
"volume": 142.94881670995997,
"volume_molar": 8.608578957028191,
"formula_full": "Ba1 Ce1 Eu1 Cr1 O6",
"formula_reduced": "BaCeEuCrO6",
"formula_anonymous": "ABCDE6",
"energy": -87.75190839999999,
"energy_per_atom": -8.775190839999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.63090839999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2425781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.274000Z",
"spacegroup": 216
},
{
"id": "mp-559451",
"created_at": "2022-09-04T14:45:28.905824Z",
"structure_string": "Ba6 Ce6 C12 O36 F6\n1.0\n3.669643 -6.356008 0.000000\n3.669643 6.356008 0.000000\n0.000000 0.000000 18.655971\nBa Ce C O F\n6 6 12 36 6\ndirect\n0.666667 0.333333 0.552687 Ba\n0.666667 0.333333 0.052687 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.447313 Ba\n0.333333 0.666667 0.947313 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.655561 0.750000 Ce\n0.344439 0.344439 0.750000 Ce\n0.000000 0.344439 0.250000 Ce\n0.655561 0.000000 0.750000 Ce\n0.344439 0.000000 0.250000 Ce\n0.655561 0.655561 0.250000 Ce\n0.141858 0.359359 0.617562 C\n0.782500 0.141858 0.382438 C\n0.217500 0.359359 0.117562 C\n0.217500 0.858142 0.617562 C\n0.858142 0.217500 0.882438 C\n0.141858 0.782500 0.117562 C\n0.640641 0.858142 0.117562 C\n0.359359 0.141858 0.882438 C\n0.858142 0.640641 0.382438 C\n0.782500 0.640641 0.882438 C\n0.359359 0.217500 0.382438 C\n0.640641 0.782500 0.617562 C\n0.076220 0.391648 0.557801 O\n0.904520 0.587812 0.320597 O\n0.904520 0.316708 0.820597 O\n0.316708 0.412188 0.179403 O\n0.923780 0.608352 0.442199 O\n0.095480 0.683292 0.179403 O\n0.076220 0.684572 0.057801 O\n0.683292 0.095480 0.320597 O\n0.316708 0.904520 0.679403 O\n0.608352 0.923780 0.057801 O\n0.587812 0.904520 0.179403 O\n0.095480 0.412188 0.679403 O\n0.412188 0.316708 0.320597 O\n0.315428 0.391648 0.057801 O\n0.391648 0.315428 0.442199 O\n0.986979 0.254719 0.380208 O\n0.267740 0.254719 0.880208 O\n0.745281 0.732260 0.380208 O\n0.684572 0.076220 0.442199 O\n0.683292 0.587812 0.820597 O\n0.254719 0.986979 0.119792 O\n0.013021 0.745281 0.619792 O\n0.923780 0.315428 0.942199 O\n0.254719 0.267740 0.619792 O\n0.684572 0.608352 0.942199 O\n0.391648 0.076220 0.942199 O\n0.745281 0.013021 0.880208 O\n0.732260 0.745281 0.119792 O\n0.608352 0.684572 0.557801 O\n0.013021 0.267740 0.119792 O\n0.587812 0.683292 0.679403 O\n0.732260 0.986979 0.619792 O\n0.986979 0.732260 0.880208 O\n0.267740 0.013021 0.380208 O\n0.315428 0.923780 0.557801 O\n0.412188 0.095480 0.820597 O\n0.333333 0.666667 0.797676 F\n0.666667 0.333333 0.702324 F\n0.333333 0.666667 0.297676 F\n0.666667 0.333333 0.202324 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-Ce-F-O",
"density": 4.767785481143563,
"density_atomic": 0.0758381675257898,
"volume": 870.2741924447977,
"volume_molar": 7.940778313178637,
"formula_full": "Ba6 Ce6 C12 O36 F6",
"formula_reduced": "BaCeC2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -537.3479463799999,
"energy_per_atom": -8.14163555121212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.84394638,
"band_gap": 0.3190999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0031241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.783000Z",
"spacegroup": 165
},
{
"id": "mp-541482",
"created_at": "2022-09-04T14:41:11.867248Z",
"structure_string": "Ba2 Ce2 C4 O12 F2\n1.0\n12.971824 -2.565487 0.000000\n12.971824 2.565487 0.000000\n12.464437 0.000000 4.414491\nBa Ce C O F\n2 2 4 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.244856 0.244856 0.244856 Ce\n0.755144 0.755144 0.755144 Ce\n0.107485 0.107485 0.107485 C\n0.892515 0.892515 0.892515 C\n0.373720 0.373720 0.373720 C\n0.626280 0.626280 0.626280 C\n0.815254 0.252308 0.252308 O\n0.252308 0.252308 0.815254 O\n0.252308 0.815254 0.252308 O\n0.747692 0.184746 0.747692 O\n0.184746 0.747692 0.747692 O\n0.747692 0.747692 0.184746 O\n0.081009 0.518908 0.518908 O\n0.518908 0.518908 0.081009 O\n0.518908 0.081009 0.518908 O\n0.481092 0.918991 0.481092 O\n0.918991 0.481092 0.481092 O\n0.481092 0.481092 0.918991 O\n0.184592 0.184592 0.184592 F\n0.815408 0.815408 0.815408 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-Ce-F-O",
"density": 4.707280300869439,
"density_atomic": 0.07487574964521297,
"volume": 293.82009668341965,
"volume_molar": 8.042845365201647,
"formula_full": "Ba2 Ce2 C4 O12 F2",
"formula_reduced": "BaCeC2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -179.12158671,
"energy_per_atom": -8.141890305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.95358671,
"band_gap": 0.1977999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9986437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.869000Z",
"spacegroup": 166
},
{
"id": "mp-649933",
"created_at": "2022-09-04T14:42:23.959720Z",
"structure_string": "Ba2 Ce2 C4 O12 F2\n1.0\n13.199726 -2.814845 0.000000\n13.199726 2.814845 0.000000\n12.599459 0.000000 4.838361\nBa Ce C O F\n2 2 4 12 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.750148 0.750148 0.750148 Ce\n0.249852 0.249852 0.249852 Ce\n0.391631 0.391631 0.391631 C\n0.121742 0.121742 0.121742 C\n0.878258 0.878258 0.878258 C\n0.608369 0.608369 0.608369 C\n0.746003 0.146522 0.746003 O\n0.253997 0.853478 0.253997 O\n0.128471 0.522543 0.522543 O\n0.522543 0.128471 0.522543 O\n0.746003 0.746003 0.146522 O\n0.871529 0.477457 0.477457 O\n0.853478 0.253997 0.253997 O\n0.477457 0.871529 0.477457 O\n0.253997 0.253997 0.853478 O\n0.146522 0.746003 0.746003 O\n0.522543 0.522543 0.128471 O\n0.477457 0.477457 0.871529 O\n0.318124 0.318124 0.318124 F\n0.681876 0.681876 0.681876 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-Ce-F-O",
"density": 3.846837942313738,
"density_atomic": 0.06118923375801297,
"volume": 359.54037416131257,
"volume_molar": 9.841830645920414,
"formula_full": "Ba2 Ce2 C4 O12 F2",
"formula_reduced": "BaCeC2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -173.15223932,
"energy_per_atom": -7.870556332727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.98423932,
"band_gap": 0.1539000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.938000Z",
"spacegroup": 166
},
{
"id": "mp-1521988",
"created_at": "2022-09-04T14:39:21.541642Z",
"structure_string": "Ba1 Ce4 Eu1 O12\n1.0\n0.000000 -4.397817 -4.294935\n0.000000 -4.397817 4.294935\n-8.664107 0.000000 0.000000\nBa Ce Eu O\n1 4 1 12\ndirect\n0.477257 0.522743 0.000000 Ba\n0.510902 0.009261 0.253729 Ce\n0.510902 0.009261 0.746271 Ce\n0.990739 0.489098 0.746271 Ce\n0.990739 0.489098 0.253729 Ce\n0.032017 0.967983 0.500000 Eu\n0.297831 0.299293 0.247340 O\n0.700707 0.702169 0.247340 O\n0.700707 0.702169 0.752660 O\n0.297831 0.299293 0.752660 O\n0.207213 0.792787 0.222924 O\n0.826111 0.173889 0.325861 O\n0.826111 0.173889 0.674139 O\n0.207213 0.792787 0.777076 O\n0.541894 0.049100 0.000000 O\n0.399114 0.976987 0.500000 O\n0.950900 0.458106 0.000000 O\n0.023013 0.600886 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Ce",
"Eu",
"O"
],
"chemical_system": "Ba-Ce-Eu-O",
"density": 5.285232992719186,
"density_atomic": 0.05499522118173936,
"volume": 327.3011656870421,
"volume_molar": 10.9502982815525,
"formula_full": "Ba1 Ce4 Eu1 O12",
"formula_reduced": "BaCe4EuO12",
"formula_anonymous": "ABC4D12",
"energy": -151.42652547,
"energy_per_atom": -8.412584748333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.18252547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.321000Z",
"spacegroup": 38
},
{
"id": "mp-1183525",
"created_at": "2022-09-04T14:45:10.442158Z",
"structure_string": "Ba2 Ce6\n1.0\n3.609654 -6.252103 0.000000\n3.609654 6.252103 0.000000\n0.000000 0.000000 5.927466\nBa Ce\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.133516 0.267031 0.250000 Ce\n0.732969 0.866484 0.250000 Ce\n0.133516 0.866484 0.250000 Ce\n0.866484 0.732969 0.750000 Ce\n0.267031 0.133516 0.750000 Ce\n0.866484 0.133516 0.750000 Ce\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Ce"
],
"chemical_system": "Ba-Ce",
"density": 6.922604218575356,
"density_atomic": 0.029901930009010546,
"volume": 267.54125896185656,
"volume_molar": 20.139639007198898,
"formula_full": "Ba2 Ce6",
"formula_reduced": "BaCe3",
"formula_anonymous": "AB3",
"energy": -36.51870125,
"energy_per_atom": -4.56483765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.51870125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4475286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.608000Z",
"spacegroup": 194
},
{
"id": "mp-16453",
"created_at": "2022-09-04T14:45:15.707739Z",
"structure_string": "Ba2 Ce4 Zn2 S10\n1.0\n-3.935636 3.935636 6.869747\n3.935636 -3.935636 6.869747\n3.935636 3.935636 -6.869747\nBa Ce Zn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.340824 0.159176 0.500000 Ce\n0.159176 0.659176 0.818351 Ce\n0.840824 0.340824 0.181649 Ce\n0.659176 0.840824 0.500000 Ce\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.483290 0.983290 0.199168 S\n0.215878 0.715878 0.199168 S\n0.516710 0.016710 0.800832 S\n0.016710 0.215878 0.500000 S\n0.715878 0.516710 0.500000 S\n0.983290 0.784122 0.500000 S\n0.284122 0.483290 0.500000 S\n0.784122 0.284122 0.800832 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Ce",
"Zn",
"S"
],
"chemical_system": "Ba-Ce-S-Zn",
"density": 5.019463902761797,
"density_atomic": 0.04229041254195982,
"volume": 425.62838520765695,
"volume_molar": 14.2399669287334,
"formula_full": "Ba2 Ce4 Zn2 S10",
"formula_reduced": "BaCe2ZnS5",
"formula_anonymous": "ABC2D5",
"energy": -108.28382673,
"energy_per_atom": -6.015768151666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.25382673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9811039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.149000Z",
"spacegroup": 140
},
{
"id": "mp-778873",
"created_at": "2022-09-04T14:40:16.308234Z",
"structure_string": "Ba4 Ce8 O16\n1.0\n3.640314 0.000000 0.000000\n0.000000 10.635894 0.000000\n0.000000 0.000000 12.578925\nBa Ce O\n4 8 16\ndirect\n0.250000 0.250120 0.353249 Ba\n0.250000 0.750120 0.146751 Ba\n0.750000 0.749880 0.646751 Ba\n0.750000 0.249880 0.853249 Ba\n0.250000 0.076090 0.611940 Ce\n0.250000 0.576090 0.888060 Ce\n0.750000 0.923910 0.388060 Ce\n0.750000 0.423910 0.111940 Ce\n0.250000 0.581731 0.389192 Ce\n0.250000 0.081731 0.110808 Ce\n0.750000 0.418269 0.610808 Ce\n0.750000 0.918269 0.889192 Ce\n0.250000 0.285011 0.674053 O\n0.250000 0.785011 0.825947 O\n0.750000 0.714989 0.325947 O\n0.750000 0.214989 0.174053 O\n0.250000 0.377911 0.985135 O\n0.250000 0.877911 0.514865 O\n0.750000 0.622089 0.014865 O\n0.750000 0.122089 0.485135 O\n0.250000 0.487650 0.216256 O\n0.250000 0.987650 0.283744 O\n0.750000 0.512350 0.783744 O\n0.750000 0.012350 0.716256 O\n0.250000 0.066591 0.923719 O\n0.250000 0.566591 0.576281 O\n0.750000 0.933409 0.076281 O\n0.750000 0.433409 0.423719 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O",
"density": 6.5674995888834395,
"density_atomic": 0.05749123755217182,
"volume": 487.03074054703933,
"volume_molar": 10.47488455007611,
"formula_full": "Ba4 Ce8 O16",
"formula_reduced": "BaCe2O4",
"formula_anonymous": "AB2C4",
"energy": -232.40300753,
"energy_per_atom": -8.300107411785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.41100753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0032007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.839000Z",
"spacegroup": 62
}
]
}