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=-elements&page=10248",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10246",
"results": [
{
"id": "mp-7377",
"created_at": "2022-09-04T14:47:46.531520Z",
"structure_string": "Ba3 Al2 Sn2\n1.0\n-2.314565 2.639830 10.424253\n2.314565 -2.639830 10.424253\n2.314565 2.639830 -10.424253\nBa Al Sn\n3 2 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.818296 0.818296 0.000000 Ba\n0.181704 0.181704 0.000000 Ba\n0.438615 0.938615 0.500000 Al\n0.561385 0.061385 0.500000 Al\n0.364079 0.364079 0.000000 Sn\n0.635921 0.635921 0.000000 Sn\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Sn"
],
"chemical_system": "Al-Ba-Sn",
"density": 4.584363067360534,
"density_atomic": 0.027475636606611425,
"volume": 254.77116691504062,
"volume_molar": 21.918111839311848,
"formula_full": "Ba3 Al2 Sn2",
"formula_reduced": "Ba3(AlSn)2",
"formula_anonymous": "A2B2C3",
"energy": -24.84054525,
"energy_per_atom": -3.5486493214285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.84054525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.752000Z",
"spacegroup": 71
},
{
"id": "mp-12863",
"created_at": "2022-09-04T14:45:30.787137Z",
"structure_string": "Ba1 Al2 Si2\n1.0\n-2.114599 2.114599 6.416961\n2.114599 -2.114599 6.416961\n2.114599 2.114599 -6.416961\nBa Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.362162 0.362162 0.000000 Si\n0.637838 0.637838 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Si"
],
"chemical_system": "Al-Ba-Si",
"density": 3.5802269751419886,
"density_atomic": 0.04356368089976328,
"volume": 114.77450703728687,
"volume_molar": 13.82376474076304,
"formula_full": "Ba1 Al2 Si2",
"formula_reduced": "Ba(AlSi)2",
"formula_anonymous": "AB2C2",
"energy": -21.56412416,
"energy_per_atom": -4.3128248319999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.70612416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.374000Z",
"spacegroup": 139
},
{
"id": "mp-9578",
"created_at": "2022-09-04T14:42:12.225811Z",
"structure_string": "Ba3 Al2 Si2\n1.0\n-2.156608 2.566794 10.043517\n2.156608 -2.566794 10.043517\n2.156608 2.566794 -10.043517\nBa Al Si\n3 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.815361 0.315361 0.500000 Ba\n0.184639 0.684639 0.500000 Ba\n0.565013 0.565013 0.000000 Al\n0.434987 0.434987 0.000000 Al\n0.633246 0.133246 0.500000 Si\n0.366754 0.866754 0.500000 Si\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Si"
],
"chemical_system": "Al-Ba-Si",
"density": 3.8985875752982224,
"density_atomic": 0.03147675852296285,
"volume": 222.3863043233431,
"volume_molar": 19.132023253305267,
"formula_full": "Ba3 Al2 Si2",
"formula_reduced": "Ba3(AlSi)2",
"formula_anonymous": "A2B2C3",
"energy": -26.45094566,
"energy_per_atom": -3.7787065228571426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.59294566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.705000Z",
"spacegroup": 71
},
{
"id": "mp-13149",
"created_at": "2022-09-04T14:41:02.241575Z",
"structure_string": "Ba1 Al1 Si1\n1.0\n2.160818 -3.742647 0.000000\n2.160818 3.742647 0.000000\n0.000000 0.000000 5.189042\nBa Al Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Al\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Si"
],
"chemical_system": "Al-Ba-Si",
"density": 3.8065055817906637,
"density_atomic": 0.0357443181587086,
"volume": 83.92942303947942,
"volume_molar": 16.847826648311067,
"formula_full": "Ba1 Al1 Si1",
"formula_reduced": "BaAlSi",
"formula_anonymous": "ABC",
"energy": -12.182411,
"energy_per_atom": -4.060803666666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.253411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.081000Z",
"spacegroup": 187
},
{
"id": "mp-567377",
"created_at": "2022-09-04T14:42:00.447740Z",
"structure_string": "Ba2 Al4 Si4\n1.0\n2.176796 -5.425768 0.000000\n2.176796 5.425768 0.000000\n0.000000 0.000000 10.222084\nBa Al Si\n2 4 4\ndirect\n0.914215 0.085785 0.750000 Ba\n0.085785 0.914215 0.250000 Ba\n0.621138 0.378862 0.965482 Al\n0.378862 0.621138 0.465482 Al\n0.378862 0.621138 0.034518 Al\n0.621138 0.378862 0.534518 Al\n0.798589 0.201411 0.367598 Si\n0.201411 0.798589 0.867598 Si\n0.798589 0.201411 0.132402 Si\n0.201411 0.798589 0.632402 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Si"
],
"chemical_system": "Al-Ba-Si",
"density": 3.4035928331925716,
"density_atomic": 0.04141442236132027,
"volume": 241.46177659451496,
"volume_molar": 14.541168068118425,
"formula_full": "Ba2 Al4 Si4",
"formula_reduced": "Ba(AlSi)2",
"formula_anonymous": "AB2C2",
"energy": -42.72157754,
"energy_per_atom": -4.272157754,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.00557754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.812000Z",
"spacegroup": 63
},
{
"id": "mp-5506",
"created_at": "2022-09-04T14:42:29.540041Z",
"structure_string": "Ba4 Al8 Si8\n1.0\n4.261700 0.000000 0.000000\n0.000000 10.141215 0.000000\n0.000000 0.000000 10.944222\nBa Al Si\n4 8 8\ndirect\n0.250000 0.247783 0.174768 Ba\n0.750000 0.752217 0.825232 Ba\n0.250000 0.747783 0.325232 Ba\n0.750000 0.252217 0.674768 Ba\n0.250000 0.600680 0.047359 Al\n0.750000 0.399320 0.952641 Al\n0.250000 0.100680 0.452641 Al\n0.750000 0.899320 0.547359 Al\n0.250000 0.541634 0.618661 Al\n0.750000 0.458366 0.381339 Al\n0.250000 0.041634 0.881339 Al\n0.750000 0.958366 0.118661 Al\n0.250000 0.976012 0.655985 Si\n0.750000 0.023988 0.344015 Si\n0.250000 0.476012 0.844015 Si\n0.750000 0.523988 0.155985 Si\n0.250000 0.354767 0.458661 Si\n0.750000 0.645233 0.541339 Si\n0.250000 0.854767 0.041339 Si\n0.750000 0.145233 0.958661 Si\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Si"
],
"chemical_system": "Al-Ba-Si",
"density": 3.4750273675791843,
"density_atomic": 0.04228362738179754,
"volume": 472.9963165035764,
"volume_molar": 14.242251984730242,
"formula_full": "Ba4 Al8 Si8",
"formula_reduced": "Ba(AlSi)2",
"formula_anonymous": "AB2C2",
"energy": -86.43080008,
"energy_per_atom": -4.321540004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.99880008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.461000Z",
"spacegroup": 62
},
{
"id": "mp-1191234",
"created_at": "2022-09-04T14:47:43.923225Z",
"structure_string": "Ba2 Al8 Se14\n1.0\n6.625186 0.000000 0.000000\n0.000000 7.722668 0.000000\n0.000000 7.684680 12.782210\nBa Al Se\n2 8 14\ndirect\n0.641978 0.434960 0.545390 Ba\n0.358022 0.434960 0.045390 Ba\n0.838744 0.992398 0.240467 Al\n0.161256 0.992398 0.740467 Al\n0.987527 0.996485 0.502570 Al\n0.012473 0.996485 0.002570 Al\n0.845627 0.508687 0.228656 Al\n0.154373 0.508687 0.728656 Al\n0.635180 0.764101 0.724992 Al\n0.364820 0.764101 0.224992 Al\n0.853159 0.210893 0.056110 Se\n0.146841 0.210893 0.556110 Se\n0.637957 0.992086 0.540499 Se\n0.362043 0.992086 0.040499 Se\n0.894700 0.669368 0.045723 Se\n0.105300 0.669368 0.545723 Se\n0.977093 0.674917 0.807270 Se\n0.022907 0.674917 0.307270 Se\n0.486166 0.906190 0.818933 Se\n0.513834 0.906190 0.318933 Se\n0.498399 0.438132 0.779520 Se\n0.501601 0.438132 0.279520 Se\n0.977522 0.180483 0.807588 Se\n0.022478 0.180483 0.307588 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Se"
],
"chemical_system": "Al-Ba-Se",
"density": 4.052247710134636,
"density_atomic": 0.03669778510020265,
"volume": 653.9904229769843,
"volume_molar": 16.410093261913904,
"formula_full": "Ba2 Al8 Se14",
"formula_reduced": "BaAl4Se7",
"formula_anonymous": "AB4C7",
"energy": -115.63909171,
"energy_per_atom": -4.818295487916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.03109171,
"band_gap": 2.3933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.669000Z",
"spacegroup": 7
},
{
"id": "mp-1228740",
"created_at": "2022-09-04T14:42:52.254229Z",
"structure_string": "Ba2 Al4 Se8\n1.0\n3.119878 -5.784657 0.000000\n3.119878 5.784657 0.000000\n0.000000 0.000000 11.620789\nBa Al Se\n2 4 8\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.743488 0.258263 0.500000 Al\n0.258263 0.743488 0.000000 Al\n0.256512 0.741737 0.500000 Al\n0.741737 0.256512 0.000000 Al\n0.000000 0.500000 0.659231 Se\n0.500000 0.000000 0.840769 Se\n0.000000 0.500000 0.340769 Se\n0.500000 0.000000 0.159231 Se\n0.852138 0.670497 0.000000 Se\n0.670497 0.852138 0.500000 Se\n0.329503 0.147862 0.500000 Se\n0.147862 0.329503 0.000000 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Se"
],
"chemical_system": "Al-Ba-Se",
"density": 4.015296554746436,
"density_atomic": 0.03337699241067157,
"volume": 419.4506151945495,
"volume_molar": 18.042790332644085,
"formula_full": "Ba2 Al4 Se8",
"formula_reduced": "Ba(AlSe2)2",
"formula_anonymous": "AB2C4",
"energy": -68.89476364,
"energy_per_atom": -4.921054545714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.11876364,
"band_gap": 3.0544,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.161000Z",
"spacegroup": 66
},
{
"id": "mp-1195461",
"created_at": "2022-09-04T14:44:09.105404Z",
"structure_string": "Ba14 Al8 Sb18\n1.0\n7.334318 0.000000 0.000000\n0.000000 10.896987 0.000000\n0.000000 0.000000 18.422505\nBa Al Sb\n14 8 18\ndirect\n0.455184 0.500000 0.787125 Ba\n0.455184 0.500000 0.212875 Ba\n0.544816 0.000000 0.712875 Ba\n0.544816 0.000000 0.287125 Ba\n0.952575 0.273867 0.875798 Ba\n0.952575 0.726133 0.875798 Ba\n0.952575 0.273867 0.124202 Ba\n0.952575 0.726133 0.124202 Ba\n0.047425 0.226133 0.624202 Ba\n0.047425 0.773867 0.624202 Ba\n0.047425 0.226133 0.375798 Ba\n0.047425 0.773867 0.375798 Ba\n0.413367 0.500000 0.500000 Ba\n0.586633 0.000000 0.000000 Ba\n0.759042 0.500000 0.373427 Al\n0.759042 0.500000 0.626573 Al\n0.240958 0.000000 0.126573 Al\n0.240958 0.000000 0.873427 Al\n0.560117 0.825123 0.500000 Al\n0.560117 0.174877 0.500000 Al\n0.439883 0.674877 0.000000 Al\n0.439883 0.325123 0.000000 Al\n0.547328 0.291341 0.368933 Sb\n0.547328 0.708659 0.368933 Sb\n0.547328 0.291341 0.631067 Sb\n0.547328 0.708659 0.631067 Sb\n0.452672 0.208659 0.131067 Sb\n0.452672 0.791341 0.131067 Sb\n0.452672 0.208659 0.868933 Sb\n0.452672 0.791341 0.868933 Sb\n0.979705 0.500000 0.258709 Sb\n0.979705 0.500000 0.741291 Sb\n0.020295 0.000000 0.241291 Sb\n0.020295 0.000000 0.758709 Sb\n0.709954 0.500000 0.000000 Sb\n0.290046 0.000000 0.500000 Sb\n0.169049 0.500000 0.000000 Sb\n0.830951 0.000000 0.500000 Sb\n0.952672 0.500000 0.500000 Sb\n0.047328 0.000000 0.000000 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Sb"
],
"chemical_system": "Al-Ba-Sb",
"density": 4.8835226415840145,
"density_atomic": 0.027167216227874196,
"volume": 1472.3628532451207,
"volume_molar": 22.166940880093353,
"formula_full": "Ba14 Al8 Sb18",
"formula_reduced": "Ba7Al4Sb9",
"formula_anonymous": "A4B7C9",
"energy": -165.83083832,
"energy_per_atom": -4.145770958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.37483832000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.224000Z",
"spacegroup": 59
},
{
"id": "mp-18439",
"created_at": "2022-09-04T14:43:22.804477Z",
"structure_string": "Ba12 Al4 Sb12\n1.0\n3.640290 -10.699753 0.000000\n3.640290 10.699753 0.000000\n0.000000 0.000000 14.271428\nBa Al Sb\n12 4 12\ndirect\n0.130092 0.479126 0.871147 Ba\n0.979126 0.630092 0.628853 Ba\n0.369908 0.020874 0.371147 Ba\n0.520874 0.869908 0.128853 Ba\n0.869908 0.520874 0.128853 Ba\n0.020874 0.369908 0.371147 Ba\n0.630092 0.979126 0.628853 Ba\n0.479126 0.130092 0.871147 Ba\n0.185631 0.185631 0.647192 Ba\n0.685631 0.685631 0.852808 Ba\n0.314369 0.314369 0.147192 Ba\n0.814369 0.814369 0.352808 Ba\n0.585181 0.414819 0.500000 Al\n0.914819 0.085181 0.000000 Al\n0.414819 0.585181 0.500000 Al\n0.085181 0.914819 0.000000 Al\n0.640679 0.958768 0.880150 Sb\n0.458768 0.140679 0.619850 Sb\n0.859321 0.541232 0.380150 Sb\n0.041232 0.359321 0.119850 Sb\n0.359321 0.041232 0.119850 Sb\n0.541232 0.859321 0.380150 Sb\n0.140679 0.458768 0.619850 Sb\n0.958768 0.640679 0.880150 Sb\n0.296357 0.296357 0.398303 Sb\n0.796357 0.796357 0.101697 Sb\n0.203643 0.203643 0.898303 Sb\n0.703643 0.703643 0.601697 Sb\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Sb"
],
"chemical_system": "Al-Ba-Sb",
"density": 4.804951051065311,
"density_atomic": 0.02518551697645487,
"volume": 1111.7500596146706,
"volume_molar": 23.91112624620692,
"formula_full": "Ba12 Al4 Sb12",
"formula_reduced": "Ba3AlSb3",
"formula_anonymous": "AB3C3",
"energy": -115.44090345,
"energy_per_atom": -4.122889408928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.13690345,
"band_gap": 0.4805999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.195000Z",
"spacegroup": 64
},
{
"id": "mp-530714",
"created_at": "2022-09-04T14:43:33.565995Z",
"structure_string": "Ba56 Al4 Sb44\n1.0\n-9.263568 9.263568 12.280850\n9.263568 -9.263568 12.280850\n9.263568 9.263568 -12.280850\nBa Al Sb\n56 4 44\ndirect\n0.626314 0.286424 0.975821 Ba\n0.900493 0.060603 0.524179 Ba\n0.132144 0.498326 0.723117 Ba\n0.659027 0.525209 0.776883 Ba\n0.400493 0.876314 0.839890 Ba\n0.810603 0.786424 0.660110 Ba\n0.036424 0.560603 0.160110 Ba\n0.126314 0.150493 0.339890 Ba\n0.894563 0.748252 0.894221 Ba\n0.159027 0.382144 0.133818 Ba\n0.250342 0.604031 0.605779 Ba\n0.275209 0.998326 0.366182 Ba\n0.751748 0.605437 0.105779 Ba\n0.310603 0.650493 0.024179 Ba\n0.895969 0.249658 0.394221 Ba\n0.248326 0.025209 0.866182 Ba\n0.981118 0.875000 0.606118 Ba\n0.536424 0.376314 0.475821 Ba\n0.632144 0.909027 0.633818 Ba\n0.625000 0.018882 0.893882 Ba\n0.498252 0.104031 0.353689 Ba\n0.394563 0.500342 0.146311 Ba\n0.625000 0.518882 0.393882 Ba\n0.481118 0.875000 0.106118 Ba\n0.750342 0.144563 0.646311 Ba\n0.001674 0.367856 0.276883 Ba\n0.775209 0.409027 0.276883 Ba\n0.354031 0.248252 0.853689 Ba\n0.395969 0.001748 0.646311 Ba\n0.974791 0.840973 0.223117 Ba\n0.748326 0.882144 0.223117 Ba\n0.999658 0.105437 0.853689 Ba\n0.268882 0.375000 0.393882 Ba\n0.125000 0.731118 0.106118 Ba\n0.355437 0.749658 0.353689 Ba\n0.251748 0.145969 0.146311 Ba\n0.125000 0.231118 0.606118 Ba\n0.117856 0.340973 0.866182 Ba\n0.213576 0.873686 0.024179 Ba\n0.768882 0.375000 0.893882 Ba\n0.501674 0.224791 0.633818 Ba\n0.854031 0.000342 0.105779 Ba\n0.439397 0.599507 0.475821 Ba\n0.998252 0.644563 0.394221 Ba\n0.474791 0.251674 0.133818 Ba\n0.499658 0.645969 0.894221 Ba\n0.590973 0.867856 0.366182 Ba\n0.855437 0.501748 0.605779 Ba\n0.623686 0.099507 0.160110 Ba\n0.713576 0.689397 0.339890 Ba\n0.939397 0.463576 0.839890 Ba\n0.349507 0.373686 0.660110 Ba\n0.090973 0.724791 0.723117 Ba\n0.617856 0.751674 0.776883 Ba\n0.849507 0.189397 0.975821 Ba\n0.123686 0.963576 0.524179 Ba\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.853417 0.445573 0.142200 Sb\n0.961217 0.053373 0.357800 Sb\n0.195573 0.553373 0.092156 Sb\n0.353417 0.211217 0.407844 Sb\n0.192963 0.560041 0.371748 Sb\n0.071216 0.938294 0.128252 Sb\n0.310041 0.438294 0.867078 Sb\n0.692963 0.321216 0.632922 Sb\n0.571216 0.442963 0.132922 Sb\n0.688294 0.060041 0.367078 Sb\n0.370356 0.870356 0.240713 Sb\n0.250000 0.250000 0.000000 Sb\n0.120356 0.120356 0.740713 Sb\n0.461217 0.103417 0.907844 Sb\n0.803373 0.945573 0.592156 Sb\n0.188294 0.821216 0.628252 Sb\n0.810041 0.942963 0.871748 Sb\n0.620356 0.879644 0.000000 Sb\n0.870356 0.629644 0.500000 Sb\n0.054427 0.646583 0.857800 Sb\n0.446627 0.538783 0.642200 Sb\n0.750000 0.750000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.303373 0.711217 0.857800 Sb\n0.695573 0.603417 0.642200 Sb\n0.879644 0.620356 0.000000 Sb\n0.129644 0.370356 0.500000 Sb\n0.939959 0.307037 0.628252 Sb\n0.561706 0.428784 0.871748 Sb\n0.946627 0.304427 0.907844 Sb\n0.288783 0.146583 0.592156 Sb\n0.629644 0.129644 0.759287 Sb\n0.500000 0.000000 0.500000 Sb\n0.379644 0.379644 0.259287 Sb\n0.061706 0.189959 0.132922 Sb\n0.178784 0.807037 0.367078 Sb\n0.057037 0.928784 0.867078 Sb\n0.439959 0.811706 0.632922 Sb\n0.678784 0.311706 0.371748 Sb\n0.557037 0.689959 0.128252 Sb\n0.396583 0.038783 0.092156 Sb\n0.554427 0.696627 0.407844 Sb\n0.788783 0.196627 0.142200 Sb\n0.896583 0.804427 0.357800 Sb\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Sb"
],
"chemical_system": "Al-Ba-Sb",
"density": 5.182237728287287,
"density_atomic": 0.024671089763586847,
"volume": 4215.460322044558,
"volume_molar": 24.409707141872364,
"formula_full": "Ba56 Al4 Sb44",
"formula_reduced": "Ba14AlSb11",
"formula_anonymous": "AB11C14",
"energy": -419.67031847,
"energy_per_atom": -4.03529152375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.22231847,
"band_gap": 0.5247999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0150435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.594000Z",
"spacegroup": 142
},
{
"id": "mp-8258",
"created_at": "2022-09-04T14:41:02.036578Z",
"structure_string": "Ba2 Al8 S14\n1.0\n5.958498 0.000000 0.000000\n0.000000 6.302313 0.000000\n0.000000 0.000000 15.043619\nBa Al S\n2 8 14\ndirect\n0.479874 0.353055 0.500000 Ba\n0.979874 0.646945 0.000000 Ba\n0.089301 0.830033 0.380466 Al\n0.071556 0.316239 0.747512 Al\n0.571556 0.683761 0.752488 Al\n0.589301 0.169967 0.119534 Al\n0.589301 0.169967 0.880466 Al\n0.089301 0.830033 0.619534 Al\n0.071556 0.316239 0.252488 Al\n0.571556 0.683761 0.247512 Al\n0.975629 0.645655 0.500000 S\n0.475629 0.354345 0.000000 S\n0.966822 0.196771 0.119685 S\n0.466822 0.803229 0.380315 S\n0.466822 0.803229 0.619685 S\n0.966822 0.196771 0.880315 S\n0.986561 0.173018 0.383693 S\n0.486561 0.826982 0.116307 S\n0.486561 0.826982 0.883693 S\n0.986561 0.173018 0.616307 S\n0.961409 0.667789 0.251569 S\n0.461409 0.332211 0.248431 S\n0.461409 0.332211 0.751569 S\n0.961409 0.667789 0.748431 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Al",
"S"
],
"chemical_system": "Al-Ba-S",
"density": 2.761328663009742,
"density_atomic": 0.04248368203082813,
"volume": 564.9227857082748,
"volume_molar": 14.175185558610615,
"formula_full": "Ba2 Al8 S14",
"formula_reduced": "BaAl4S7",
"formula_anonymous": "AB4C7",
"energy": -129.93544267,
"energy_per_atom": -5.413976777916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.89344266999998,
"band_gap": 3.1571,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.201000Z",
"spacegroup": 31
}
]
}