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_anonymous&page=12178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12176",
"results": [
{
"id": "mp-1523339",
"created_at": "2022-09-04T14:45:41.309232Z",
"structure_string": "Ba2 Sr2 Gd2 Sb2 O12\n1.0\n5.980787 -0.010449 -0.009283\n-0.013103 6.019549 -0.014860\n-0.016151 -0.023797 8.485202\nBa Sr Gd Sb O\n2 2 2 2 12\ndirect\n0.505249 0.521711 0.249570 Ba\n0.494751 0.478289 0.750430 Ba\n0.995006 0.030553 0.251409 Sr\n0.004994 0.969447 0.748591 Sr\n0.000000 0.500000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.234270 0.202619 0.963399 O\n0.261244 0.708454 0.529135 O\n0.765730 0.797381 0.036601 O\n0.738756 0.291546 0.470865 O\n0.293811 0.738054 0.967518 O\n0.199260 0.231335 0.534365 O\n0.706189 0.261946 0.032482 O\n0.800740 0.768665 0.465635 O\n0.428770 0.995627 0.233794 O\n0.054618 0.477754 0.265634 O\n0.571230 0.004373 0.766206 O\n0.945382 0.522246 0.734366 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Gd",
"Sb",
"O"
],
"chemical_system": "Ba-Gd-O-Sb-Sr",
"density": 6.52256004478812,
"density_atomic": 0.06547137614161402,
"volume": 305.47700657368455,
"volume_molar": 9.198127662650869,
"formula_full": "Ba2 Sr2 Gd2 Sb2 O12",
"formula_reduced": "BaSrGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -163.90623470000003,
"energy_per_atom": -8.195311735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.6622347,
"band_gap": 3.6256,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.910000Z",
"spacegroup": 2
},
{
"id": "mp-1518537",
"created_at": "2022-09-04T14:45:30.859315Z",
"structure_string": "Sr1 Eu1 Nb1 W1 O6\n1.0\n-0.000000 -4.123586 -4.123586\n4.123586 0.000000 -4.123586\n4.123586 -4.123586 -0.000000\nSr Eu Nb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.756868 0.243132 0.243132 O\n0.243132 0.756868 0.756868 O\n0.756868 0.243132 0.756868 O\n0.243132 0.756868 0.243132 O\n0.756868 0.756868 0.243132 O\n0.243132 0.243132 0.756868 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Nb",
"W",
"O"
],
"chemical_system": "Eu-Nb-O-Sr-W",
"density": 7.250654080794206,
"density_atomic": 0.07130908024584623,
"volume": 140.23459516689675,
"volume_molar": 8.44512471516668,
"formula_full": "Sr1 Eu1 Nb1 W1 O6",
"formula_reduced": "SrEuNbWO6",
"formula_anonymous": "ABCDE6",
"energy": -93.18124501,
"energy_per_atom": -9.318124501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.62124501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9857463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.653000Z",
"spacegroup": 216
},
{
"id": "mp-1521800",
"created_at": "2022-09-04T14:45:40.136555Z",
"structure_string": "Na1 Ca1 Eu1 Se1 O6\n1.0\n0.000000 -3.998423 -3.998423\n3.998423 0.000000 -3.998423\n3.998423 -3.998423 0.000000\nNa Ca Eu Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Se\n0.724741 0.275259 0.275259 O\n0.275259 0.724741 0.724741 O\n0.724741 0.275259 0.724741 O\n0.275259 0.724741 0.275259 O\n0.724741 0.724741 0.275259 O\n0.275259 0.275259 0.724741 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Eu",
"Se",
"O"
],
"chemical_system": "Ca-Eu-Na-O-Se",
"density": 5.065290099306992,
"density_atomic": 0.07821747525090098,
"volume": 127.84866767845222,
"volume_molar": 7.699226727381016,
"formula_full": "Na1 Ca1 Eu1 Se1 O6",
"formula_reduced": "NaCaEuSeO6",
"formula_anonymous": "ABCDE6",
"energy": -68.62564002,
"energy_per_atom": -6.862564002000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.50364002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9973486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.730000Z",
"spacegroup": 216
},
{
"id": "mp-1522801",
"created_at": "2022-09-04T14:45:29.222100Z",
"structure_string": "Ca1 Pr1 Mg1 Bi1 O6\n1.0\n0.000000 -4.068510 -4.068510\n4.068510 0.000000 -4.068510\n4.068510 -4.068510 0.000000\nCa Pr Mg Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Bi\n0.745704 0.254296 0.254296 O\n0.254296 0.745704 0.745704 O\n0.745704 0.254296 0.745704 O\n0.254296 0.745704 0.254296 O\n0.745704 0.745704 0.254296 O\n0.254296 0.254296 0.745704 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Pr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Mg-O-Pr",
"density": 6.290871352049297,
"density_atomic": 0.07424442377851942,
"volume": 134.6902500022261,
"volume_molar": 8.11123644512996,
"formula_full": "Ca1 Pr1 Mg1 Bi1 O6",
"formula_reduced": "CaPrMgBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.19843709,
"energy_per_atom": -6.719843709,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.07643709,
"band_gap": 1.6036000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.964000Z",
"spacegroup": 216
},
{
"id": "mp-1521867",
"created_at": "2022-09-04T14:45:38.928533Z",
"structure_string": "K1 Ba1 Nd1 W1 O6\n1.0\n0.000000 -4.308124 -4.308124\n4.308124 -0.000000 -4.308124\n4.308124 -4.308124 0.000000\nK Ba Nd W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ba\n-0.000000 -0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.727741 0.272259 0.272259 O\n0.272259 0.727741 0.727741 O\n0.727741 0.272259 0.727741 O\n0.272259 0.727741 0.272259 O\n0.727741 0.727741 0.272259 O\n0.272259 0.272259 0.727741 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ba",
"Nd",
"W",
"O"
],
"chemical_system": "Ba-K-Nd-O-W",
"density": 6.235484505099281,
"density_atomic": 0.0625324463604198,
"volume": 159.9169804162587,
"volume_molar": 9.630425659808733,
"formula_full": "K1 Ba1 Nd1 W1 O6",
"formula_reduced": "KBaNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.39565065000001,
"energy_per_atom": -7.939565065000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.83565065,
"band_gap": 2.8191000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.706000Z",
"spacegroup": 216
},
{
"id": "mp-1519244",
"created_at": "2022-09-04T14:45:41.602953Z",
"structure_string": "K4 Sr4 Nd4 W4 O24\n1.0\n8.512178 0.000000 0.000000\n0.000000 8.495929 0.000000\n0.000000 0.000000 8.511549\nK Sr Nd W O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 -0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.750000 0.250000 Nd\n0.750000 0.250000 0.250000 Nd\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.021975 0.212370 0.274655 O\n0.978025 0.787630 0.274655 O\n0.978025 0.212370 0.725345 O\n0.021975 0.787630 0.725345 O\n0.268394 0.023322 0.221425 O\n0.268394 0.976678 0.778575 O\n0.731606 0.976678 0.221425 O\n0.731606 0.023322 0.778575 O\n0.222621 0.272869 0.022633 O\n0.777379 0.272869 0.977367 O\n0.222621 0.727131 0.977367 O\n0.777379 0.727131 0.022633 O\n0.478025 0.287630 0.225345 O\n0.521975 0.712370 0.225345 O\n0.521975 0.287630 0.774655 O\n0.478025 0.712370 0.774655 O\n0.231605 0.476678 0.278575 O\n0.231605 0.523322 0.721425 O\n0.768394 0.523322 0.278575 O\n0.768394 0.476678 0.721425 O\n0.277379 0.227131 0.477367 O\n0.722621 0.227131 0.522633 O\n0.277379 0.772869 0.522633 O\n0.722621 0.772869 0.477367 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Nd",
"W",
"O"
],
"chemical_system": "K-Nd-O-Sr-W",
"density": 5.943472309308072,
"density_atomic": 0.0649830089072512,
"volume": 615.5455198618321,
"volume_molar": 9.26725441198832,
"formula_full": "K4 Sr4 Nd4 W4 O24",
"formula_reduced": "KSrNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -315.79501374,
"energy_per_atom": -7.8948753435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.55501374,
"band_gap": 2.8258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.717000Z",
"spacegroup": 48
},
{
"id": "mp-1278576",
"created_at": "2022-09-04T14:45:35.159507Z",
"structure_string": "Sr4 Ca4 Ti4 Mn4 O24\n1.0\n-2.734814 -2.734974 -3.867835\n-2.691176 8.190335 -3.888307\n8.186553 -2.691356 -3.885974\nSr Ca Ti Mn O\n4 4 4 4 24\ndirect\n0.500046 0.623582 0.372114 Sr\n0.999908 0.878300 0.625875 Sr\n0.499979 0.123619 0.872190 Sr\n0.999965 0.378288 0.125779 Sr\n0.500009 0.875419 0.131611 Ca\n0.999981 0.118890 0.374106 Ca\n0.499930 0.375442 0.631668 Ca\n0.999990 0.618888 0.874195 Ca\n0.999974 0.994751 0.002497 Ti\n0.499993 0.247680 0.255207 Ti\n0.000019 0.494687 0.502466 Ti\n0.499954 0.747693 0.755347 Ti\n0.000046 0.750028 0.248448 Mn\n0.500107 0.001937 0.500170 Mn\n0.000040 0.249942 0.748208 Mn\n0.499926 0.501942 0.999946 Mn\n0.000019 0.653880 0.397595 O\n0.499879 0.851998 0.595871 O\n0.999964 0.153875 0.897459 O\n0.499981 0.352055 0.095798 O\n0.999979 0.838360 0.091526 O\n0.499991 0.158387 0.411850 O\n0.000281 0.338311 0.591397 O\n0.500155 0.658548 0.911863 O\n0.249743 0.886901 0.861405 O\n0.749955 0.106578 0.142273 O\n0.249583 0.387027 0.361394 O\n0.750097 0.606569 0.642303 O\n0.250013 0.106579 0.142272 O\n0.750398 0.387009 0.361394 O\n0.250093 0.606162 0.642783 O\n0.750218 0.886926 0.861399 O\n0.250326 0.611162 0.140216 O\n0.750206 0.898791 0.352650 O\n0.250427 0.111145 0.640232 O\n0.750234 0.398772 0.852673 O\n0.249779 0.898795 0.352659 O\n0.749496 0.111181 0.640252 O\n0.249705 0.398766 0.852693 O\n0.749611 0.611139 0.140213 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.687486278375305,
"density_atomic": 0.08645865290429475,
"volume": 462.64889234716543,
"volume_molar": 6.965341880431793,
"formula_full": "Sr4 Ca4 Ti4 Mn4 O24",
"formula_reduced": "SrCaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -321.971069,
"energy_per_atom": -8.049276725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.811069,
"band_gap": 0.7115999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.118000Z",
"spacegroup": 28
},
{
"id": "mp-1519386",
"created_at": "2022-09-04T14:45:29.871033Z",
"structure_string": "Sr1 Eu1 Hf1 Nb1 O6\n1.0\n0.000000 -4.121946 -4.121946\n4.121946 0.000000 -4.121946\n4.121946 -4.121946 -0.000000\nSr Eu Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748676 0.251324 0.251324 O\n0.251324 0.748676 0.748676 O\n0.748676 0.251324 0.748676 O\n0.251324 0.748676 0.251324 O\n0.748676 0.748676 0.251324 O\n0.251324 0.251324 0.748676 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Hf",
"Nb",
"O"
],
"chemical_system": "Eu-Hf-Nb-O-Sr",
"density": 7.19588617963341,
"density_atomic": 0.07139422941626625,
"volume": 140.06734272170223,
"volume_molar": 8.435052537492522,
"formula_full": "Sr1 Eu1 Hf1 Nb1 O6",
"formula_reduced": "SrEuHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -95.86245667,
"energy_per_atom": -9.586245667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.74045667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3565443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.093000Z",
"spacegroup": 216
},
{
"id": "mp-1516893",
"created_at": "2022-09-04T14:45:28.825042Z",
"structure_string": "K1 Y1 Bi1 Sb1 O6\n1.0\n0.000000 -4.178428 -4.178428\n4.178428 0.000000 -4.178428\n4.178428 -4.178428 0.000000\nK Y Bi Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Y\n0.750000 0.750000 0.750000 Bi\n-0.000000 -0.000000 -0.000000 Sb\n0.762533 0.237467 0.237467 O\n0.237467 0.762533 0.762533 O\n0.762533 0.237467 0.762533 O\n0.237467 0.762533 0.237467 O\n0.762533 0.762533 0.237467 O\n0.237467 0.237467 0.762533 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Y",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-K-O-Sb-Y",
"density": 6.313505432104787,
"density_atomic": 0.06853796968530777,
"volume": 145.90452629272534,
"volume_molar": 8.78657594855913,
"formula_full": "K1 Y1 Bi1 Sb1 O6",
"formula_reduced": "KYBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -67.73604492999999,
"energy_per_atom": -6.773604492999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.614044930000006,
"band_gap": 1.1938999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.425000Z",
"spacegroup": 216
},
{
"id": "mp-1517875",
"created_at": "2022-09-04T14:45:37.282326Z",
"structure_string": "Ba4 Sr4 Ce4 W4 O24\n1.0\n8.506016 0.000000 0.000000\n0.000000 8.558541 0.000000\n0.000000 0.000000 8.581369\nBa Sr Ce W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.749999 0.746924 0.749398 Ce\n0.250001 0.253076 0.749398 Ce\n0.250001 0.746924 0.250602 Ce\n0.749999 0.253076 0.250602 Ce\n0.250384 0.252613 0.250540 W\n0.749616 0.747386 0.250540 W\n0.749616 0.252613 0.749460 W\n0.250384 0.747386 0.749460 W\n0.011464 0.227304 0.276393 O\n0.988536 0.772696 0.276393 O\n0.988536 0.227304 0.723607 O\n0.011464 0.772696 0.723607 O\n0.272437 0.011693 0.227337 O\n0.272437 0.988307 0.772663 O\n0.727563 0.988307 0.227337 O\n0.727563 0.011693 0.772663 O\n0.219398 0.285196 0.006809 O\n0.780602 0.285196 0.993191 O\n0.219398 0.714804 0.993191 O\n0.780602 0.714804 0.006809 O\n0.487308 0.288781 0.215875 O\n0.512692 0.711219 0.215875 O\n0.512692 0.288781 0.784125 O\n0.487308 0.711219 0.784125 O\n0.217349 0.490554 0.285446 O\n0.217349 0.509446 0.714554 O\n0.782651 0.509446 0.285446 O\n0.782651 0.490554 0.714554 O\n0.286149 0.219408 0.492624 O\n0.713851 0.219408 0.507376 O\n0.286149 0.780592 0.507376 O\n0.713851 0.780592 0.492624 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"W",
"O"
],
"chemical_system": "Ba-Ce-O-Sr-W",
"density": 6.856753766719435,
"density_atomic": 0.06402911268659017,
"volume": 624.7158256868572,
"volume_molar": 9.405316593214694,
"formula_full": "Ba4 Sr4 Ce4 W4 O24",
"formula_reduced": "BaSrCeWO6",
"formula_anonymous": "ABCDE6",
"energy": -332.08960378,
"energy_per_atom": -8.3022400945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.84960378,
"band_gap": 0.5175000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.496000Z",
"spacegroup": 16
},
{
"id": "mp-1522520",
"created_at": "2022-09-04T14:45:40.966639Z",
"structure_string": "Sr1 Pr1 Gd1 Ni1 O6\n1.0\n0.000000 -4.045129 -4.045129\n4.045129 0.000000 -4.045129\n4.045129 -4.045129 0.000000\nSr Pr Gd Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Ni\n0.730323 0.269677 0.269677 O\n0.269677 0.730323 0.730323 O\n0.730323 0.269677 0.730323 O\n0.269677 0.730323 0.269677 O\n0.730323 0.730323 0.269677 O\n0.269677 0.269677 0.730323 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Gd",
"Ni",
"O"
],
"chemical_system": "Gd-Ni-O-Pr-Sr",
"density": 6.779404034550631,
"density_atomic": 0.07553928618473617,
"volume": 132.38144686123138,
"volume_molar": 7.972197070107956,
"formula_full": "Sr1 Pr1 Gd1 Ni1 O6",
"formula_reduced": "SrPrGdNiO6",
"formula_anonymous": "ABCDE6",
"energy": -82.4262024,
"energy_per_atom": -8.242620239999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.7632024,
"band_gap": 1.0940999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.645000Z",
"spacegroup": 216
},
{
"id": "mp-559375",
"created_at": "2022-09-04T14:40:42.442437Z",
"structure_string": "Cs4 K4 Te4 H24 S4 O40\n1.0\n6.708843 0.000000 0.000000\n0.000000 12.714746 0.000000\n0.000000 9.022151 12.398422\nCs K Te H S O\n4 4 4 24 4 40\ndirect\n0.979367 0.003583 0.727087 Cs\n0.476699 0.998774 0.501663 Cs\n0.523301 0.998774 0.001663 Cs\n0.020633 0.003583 0.227087 Cs\n0.959304 0.467291 0.521511 K\n0.040696 0.467291 0.021511 K\n0.462797 0.539082 0.711348 K\n0.537203 0.539082 0.211348 K\n0.493335 0.712643 0.881178 Te\n0.004451 0.290683 0.849755 Te\n0.995549 0.290683 0.349755 Te\n0.506665 0.712643 0.381178 Te\n0.491084 0.951562 0.794147 H\n0.453335 0.476010 0.454157 H\n0.015707 0.053339 0.932889 H\n0.255518 0.251262 0.987303 H\n0.812544 0.706636 0.972899 H\n0.744482 0.251262 0.487303 H\n0.728436 0.313279 0.227714 H\n0.225478 0.256653 0.495134 H\n0.187456 0.706636 0.472899 H\n0.311966 0.297509 0.255919 H\n0.508916 0.951562 0.294147 H\n0.051471 0.525574 0.279460 H\n0.948529 0.525574 0.779460 H\n0.715750 0.745845 0.733411 H\n0.284250 0.745845 0.233411 H\n0.774522 0.256653 0.995134 H\n0.768320 0.692284 0.504524 H\n0.688034 0.297509 0.755919 H\n0.231680 0.692284 0.004524 H\n0.546665 0.476010 0.954157 H\n0.765345 0.748943 0.248518 H\n0.271564 0.313279 0.727714 H\n0.984293 0.053339 0.432889 H\n0.234655 0.748943 0.748518 H\n0.002428 0.776497 0.094942 S\n0.997572 0.776497 0.594942 S\n0.501957 0.226216 0.636672 S\n0.498043 0.226216 0.136672 S\n0.985864 0.768180 0.501328 O\n0.947411 0.910519 0.558768 O\n0.052589 0.910519 0.058768 O\n0.655428 0.633550 0.515811 O\n0.014136 0.768180 0.001328 O\n0.767406 0.362168 0.758720 O\n0.006764 0.131978 0.356989 O\n0.634166 0.804112 0.743440 O\n0.344572 0.633550 0.015811 O\n0.547711 0.092928 0.170855 O\n0.232594 0.362168 0.258720 O\n0.162327 0.373602 0.717335 O\n0.709388 0.261116 0.593212 O\n0.486237 0.233037 0.730975 O\n0.988215 0.447637 0.345114 O\n0.452289 0.092928 0.670855 O\n0.237667 0.764041 0.805803 O\n0.510503 0.873248 0.870695 O\n0.642930 0.321369 0.050828 O\n0.850382 0.682044 0.679770 O\n0.148362 0.197884 0.484055 O\n0.746547 0.234318 0.431069 O\n0.851638 0.197884 0.984055 O\n0.011785 0.447637 0.845114 O\n0.203145 0.741102 0.640850 O\n0.762333 0.764041 0.305803 O\n0.253453 0.234318 0.931069 O\n0.837673 0.373602 0.217335 O\n0.480107 0.553470 0.889395 O\n0.263405 0.643399 0.466891 O\n0.290612 0.261116 0.093212 O\n0.365834 0.804112 0.243440 O\n0.513763 0.233037 0.230975 O\n0.993236 0.131978 0.856989 O\n0.357070 0.321369 0.550828 O\n0.519893 0.553470 0.389395 O\n0.149618 0.682044 0.179770 O\n0.736595 0.643399 0.966891 O\n0.796855 0.741102 0.140850 O\n0.489497 0.873248 0.370695 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Cs",
"K",
"Te",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-K-O-S-Te",
"density": 3.125820721411243,
"density_atomic": 0.07564291478627842,
"volume": 1057.6007049177322,
"volume_molar": 7.96127539111226,
"formula_full": "Cs4 K4 Te4 H24 S4 O40",
"formula_reduced": "CsKTeH6SO10",
"formula_anonymous": "ABCDE6F10",
"energy": -449.19302799,
"energy_per_atom": -5.614912849875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.71302799,
"band_gap": 3.1915,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.005000Z",
"spacegroup": 7
}
]
}