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=energy_per_atom&page=10380",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=10378",
"results": [
{
"id": "mp-1110898",
"created_at": "2022-09-04T14:43:10.032889Z",
"structure_string": "K2 Li1 Y1 Br6\n1.0\n0.000000 5.513587 5.513587\n5.513587 0.000000 5.513587\n5.513587 5.513587 0.000000\nK Li Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.747239 0.252761 0.252761 Br\n0.252761 0.252761 0.747239 Br\n0.252761 0.747239 0.747239 Br\n0.252761 0.747239 0.252761 Br\n0.747239 0.252761 0.747239 Br\n0.747239 0.747239 0.252761 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Y",
"Br"
],
"chemical_system": "Br-K-Li-Y",
"density": 3.2369826093861964,
"density_atomic": 0.029830965441556934,
"volume": 335.22213753327594,
"volume_molar": 20.187548980934665,
"formula_full": "K2 Li1 Y1 Br6",
"formula_reduced": "K2LiYBr6",
"formula_anonymous": "ABC2D6",
"energy": -41.23224053,
"energy_per_atom": -4.1232240529999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.02824053,
"band_gap": 4.036,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.671000Z",
"spacegroup": 225
},
{
"id": "mp-1212419",
"created_at": "2022-09-04T14:43:04.148316Z",
"structure_string": "Ho8 Mg12 Ge16\n1.0\n6.987487 0.000000 0.000000\n0.000000 7.640750 0.000000\n0.000000 0.000000 14.282119\nHo Mg Ge\n8 12 16\ndirect\n0.004274 0.184056 0.094610 Ho\n0.995726 0.815944 0.905390 Ho\n0.495726 0.684056 0.905390 Ho\n0.995726 0.815944 0.594610 Ho\n0.504274 0.315944 0.094610 Ho\n0.004274 0.184056 0.405390 Ho\n0.504274 0.315944 0.405390 Ho\n0.495726 0.684056 0.594610 Ho\n0.158564 0.506224 0.750000 Mg\n0.841436 0.493776 0.250000 Mg\n0.341436 0.006224 0.250000 Mg\n0.658564 0.993776 0.750000 Mg\n0.328657 0.175103 0.623367 Mg\n0.671343 0.824897 0.376633 Mg\n0.171343 0.675103 0.376633 Mg\n0.671343 0.824897 0.123367 Mg\n0.828657 0.324897 0.623367 Mg\n0.328657 0.175103 0.876633 Mg\n0.828657 0.324897 0.876633 Mg\n0.171343 0.675103 0.123367 Mg\n0.287499 0.863206 0.750000 Ge\n0.712501 0.136794 0.250000 Ge\n0.212501 0.363206 0.250000 Ge\n0.787499 0.636794 0.750000 Ge\n0.030006 0.106802 0.750000 Ge\n0.969994 0.893198 0.250000 Ge\n0.469994 0.606802 0.250000 Ge\n0.530006 0.393198 0.750000 Ge\n0.169641 0.464214 0.537331 Ge\n0.830359 0.535786 0.462669 Ge\n0.330359 0.964214 0.462669 Ge\n0.830359 0.535786 0.037331 Ge\n0.669641 0.035786 0.537331 Ge\n0.169641 0.464214 0.962669 Ge\n0.669641 0.035786 0.962669 Ge\n0.330359 0.964214 0.037331 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Ge"
],
"chemical_system": "Ge-Ho-Mg",
"density": 6.039527506342221,
"density_atomic": 0.047212049133502326,
"volume": 762.5172103460745,
"volume_molar": 12.755516590629414,
"formula_full": "Ho8 Mg12 Ge16",
"formula_reduced": "Ho2Mg3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -148.42962688,
"energy_per_atom": -4.123045191111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.42962688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.855000Z",
"spacegroup": 62
},
{
"id": "mp-1094379",
"created_at": "2022-09-04T14:47:22.549577Z",
"structure_string": "Mg8 Ti6\n1.0\n4.031748 -6.983192 0.000000\n4.031748 6.983192 0.000000\n0.000000 0.000000 4.953692\nMg Ti\n8 6\ndirect\n0.196320 0.248980 0.750000 Mg\n0.751020 0.947340 0.750000 Mg\n0.947340 0.196320 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n0.052660 0.803680 0.750000 Mg\n0.248980 0.052660 0.250000 Mg\n0.803680 0.751020 0.250000 Mg\n0.378620 0.487649 0.250000 Ti\n0.512351 0.890971 0.250000 Ti\n0.890971 0.378620 0.750000 Ti\n0.109029 0.621380 0.250000 Ti\n0.487649 0.109029 0.750000 Ti\n0.621380 0.512351 0.750000 Ti\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 2.8672600939994983,
"density_atomic": 0.050190517941932196,
"volume": 278.9371493674815,
"volume_molar": 11.998562690600847,
"formula_full": "Mg8 Ti6",
"formula_reduced": "Mg4Ti3",
"formula_anonymous": "A3B4",
"energy": -57.72070899999999,
"energy_per_atom": -4.122907785714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.72070899999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3266783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.273000Z",
"spacegroup": 176
},
{
"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-865274",
"created_at": "2022-09-04T14:41:58.237861Z",
"structure_string": "Tl8 In8 S16\n1.0\n5.579713 5.573406 0.000000\n-5.579713 5.573406 0.000000\n0.000000 2.819402 15.117644\nTl In S\n8 8 16\ndirect\n0.655877 0.772623 0.380500 Tl\n0.227377 0.344123 0.119500 Tl\n0.344123 0.227377 0.619500 Tl\n0.772623 0.655877 0.880500 Tl\n0.218521 0.843550 0.117120 Tl\n0.156450 0.781479 0.382880 Tl\n0.781479 0.156450 0.882880 Tl\n0.843550 0.218521 0.617120 Tl\n0.711476 0.088854 0.155043 In\n0.911146 0.288524 0.344957 In\n0.288524 0.911146 0.844957 In\n0.088854 0.711476 0.655043 In\n0.412396 0.288052 0.345103 In\n0.711948 0.587604 0.154897 In\n0.587604 0.711948 0.654897 In\n0.288052 0.412396 0.845103 In\n0.426313 0.052217 0.249583 S\n0.947783 0.573687 0.250417 S\n0.573687 0.947783 0.750417 S\n0.052217 0.426313 0.749583 S\n0.426718 0.573282 0.250000 S\n0.573282 0.426718 0.750000 S\n0.947643 0.052357 0.250000 S\n0.052357 0.947643 0.750000 S\n0.636643 0.266797 0.444718 S\n0.733203 0.363357 0.055282 S\n0.363357 0.733203 0.555282 S\n0.266797 0.636643 0.944718 S\n0.738470 0.863384 0.055489 S\n0.136616 0.261530 0.444511 S\n0.261530 0.136616 0.944511 S\n0.863384 0.738470 0.555489 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tl",
"In",
"S"
],
"chemical_system": "In-S-Tl",
"density": 5.415851090974156,
"density_atomic": 0.03403324238465994,
"volume": 940.2571649894752,
"volume_molar": 17.694878119266136,
"formula_full": "Tl8 In8 S16",
"formula_reduced": "TlInS2",
"formula_anonymous": "ABC2",
"energy": -131.93224463,
"energy_per_atom": -4.1228826446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.88424463,
"band_gap": 1.8022,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.614000Z",
"spacegroup": 15
},
{
"id": "mp-1190020",
"created_at": "2022-09-04T14:41:06.087728Z",
"structure_string": "Al2 Bi4 Se4 Br2 Cl8\n1.0\n7.073246 0.000000 0.000000\n2.453741 7.973940 0.000000\n3.234448 3.319137 10.591051\nAl Bi Se Br Cl\n2 4 4 2 8\ndirect\n0.832355 0.770958 0.539555 Al\n0.167645 0.229042 0.460445 Al\n0.718075 0.386942 0.871031 Bi\n0.281925 0.613058 0.128969 Bi\n0.281998 0.121929 0.121348 Bi\n0.718002 0.878071 0.878652 Bi\n0.564260 0.292289 0.132428 Se\n0.435740 0.707711 0.867572 Se\n0.444220 0.207403 0.858965 Se\n0.555780 0.792597 0.141035 Se\n0.000000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.050994 0.651388 0.660584 Cl\n0.949006 0.348612 0.339416 Cl\n0.945293 0.844772 0.338165 Cl\n0.054707 0.155228 0.661835 Cl\n0.649413 0.579640 0.588119 Cl\n0.350587 0.420360 0.411881 Cl\n0.336919 0.994911 0.405143 Cl\n0.663081 0.005089 0.594857 Cl\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Al",
"Bi",
"Se",
"Br",
"Cl"
],
"chemical_system": "Al-Bi-Br-Cl-Se",
"density": 4.584375992026389,
"density_atomic": 0.033481060850036014,
"volume": 597.3526373486606,
"volume_molar": 17.986708327354336,
"formula_full": "Al2 Bi4 Se4 Br2 Cl8",
"formula_reduced": "AlBi2Se2BrCl4",
"formula_anonymous": "ABC2D2E4",
"energy": -82.45493683,
"energy_per_atom": -4.1227468415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.58693683,
"band_gap": 1.1162,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.379000Z",
"spacegroup": 2
},
{
"id": "mp-1112060",
"created_at": "2022-09-04T14:40:32.759782Z",
"structure_string": "K2 Tb1 Au1 Cl6\n1.0\n0.000000 5.381488 5.381488\n5.381488 0.000000 5.381488\n5.381488 5.381488 0.000000\nK Tb Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Au\n0.754565 0.245435 0.245435 Cl\n0.245435 0.245435 0.754565 Cl\n0.245435 0.754565 0.754565 Cl\n0.245435 0.754565 0.245435 Cl\n0.754565 0.245435 0.754565 Cl\n0.754565 0.754565 0.245435 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tb",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-K-Tb",
"density": 3.4457706033822917,
"density_atomic": 0.03208210646901251,
"volume": 311.7002310823576,
"volume_molar": 18.77102666502485,
"formula_full": "K2 Tb1 Au1 Cl6",
"formula_reduced": "K2TbAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.22746327,
"energy_per_atom": -4.122746327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.54346327,
"band_gap": 1.9648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.788000Z",
"spacegroup": 225
},
{
"id": "mp-649878",
"created_at": "2022-09-04T14:43:17.353852Z",
"structure_string": "Sn2 S32 I8\n1.0\n0.000000 11.490164 11.896911\n7.463477 0.000000 11.896911\n7.463477 11.490164 0.000000\nSn S I\n2 32 8\ndirect\n0.997819 0.002181 0.002181 Sn\n0.247819 0.252181 0.252181 Sn\n0.817763 0.173230 0.534074 S\n0.610090 0.201270 0.515999 S\n0.438811 0.738048 0.440875 S\n0.681777 0.651481 0.793671 S\n0.304338 0.712755 0.518782 S\n0.544010 0.857646 0.575245 S\n0.752805 0.213855 0.418239 S\n0.731218 0.785876 0.945662 S\n0.672641 0.515999 0.201270 S\n0.023099 0.575245 0.857646 S\n0.809125 0.867734 0.811189 S\n0.849554 0.664622 0.006504 S\n0.873072 0.793671 0.651481 S\n0.474932 0.534074 0.173230 S\n0.598519 0.568223 0.376928 S\n0.715926 0.775068 0.432237 S\n0.511952 0.811189 0.867734 S\n0.456329 0.376928 0.568223 S\n0.382266 0.440875 0.738048 S\n0.537245 0.945662 0.785876 S\n0.243496 0.770681 0.400446 S\n0.831761 0.634900 0.497195 S\n0.036145 0.497195 0.634900 S\n0.674755 0.226901 0.705990 S\n0.392354 0.705990 0.226901 S\n0.464124 0.518782 0.712755 S\n0.076770 0.432237 0.775068 S\n0.479319 0.006504 0.664622 S\n0.734001 0.577359 0.639910 S\n0.615100 0.418239 0.213855 S\n0.048730 0.639910 0.577359 S\n0.585378 0.400446 0.770681 S\n0.190282 0.799447 0.005950 I\n0.241781 0.450784 0.245339 I\n0.004321 0.005950 0.799447 I\n0.799216 0.008219 0.187904 I\n0.450553 0.059718 0.245679 I\n0.244050 0.245679 0.059718 I\n0.062096 0.245339 0.450784 I\n0.004661 0.187904 0.008219 I\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Sn",
"S",
"I"
],
"chemical_system": "I-S-Sn",
"density": 1.8544342108185174,
"density_atomic": 0.020583425687138605,
"volume": 2040.476674698681,
"volume_molar": 29.257232744124263,
"formula_full": "Sn2 S32 I8",
"formula_reduced": "Sn(S4I)4",
"formula_anonymous": "AB4C16",
"energy": -173.14698819,
"energy_per_atom": -4.122547337857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.01898819,
"band_gap": 0.9752,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.206000Z",
"spacegroup": 43
},
{
"id": "mp-1228752",
"created_at": "2022-09-04T14:44:57.560841Z",
"structure_string": "Al4 Cu15\n1.0\n3.608770 0.000000 0.000000\n0.000000 3.608770 0.000000\n0.000000 0.000000 18.456224\nAl Cu\n4 15\ndirect\n0.000000 0.000000 0.191048 Al\n0.000000 0.000000 0.396653 Al\n0.000000 0.000000 0.603347 Al\n0.000000 0.000000 0.808952 Al\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.189616 Cu\n0.500000 0.500000 0.396599 Cu\n0.500000 0.500000 0.603401 Cu\n0.500000 0.500000 0.810384 Cu\n0.500000 0.000000 0.090001 Cu\n0.500000 0.000000 0.292700 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.707300 Cu\n0.500000 0.000000 0.909999 Cu\n0.000000 0.500000 0.090001 Cu\n0.000000 0.500000 0.292700 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.707300 Cu\n0.000000 0.500000 0.909999 Cu\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Al",
"Cu"
],
"chemical_system": "Al-Cu",
"density": 7.33078974545888,
"density_atomic": 0.07904826476017601,
"volume": 240.35948236996686,
"volume_molar": 7.61830860964568,
"formula_full": "Al4 Cu15",
"formula_reduced": "Al4Cu15",
"formula_anonymous": "A4B15",
"energy": -78.32826927,
"energy_per_atom": -4.122540487894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.32826927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0101005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.058000Z",
"spacegroup": 123
},
{
"id": "mp-1217728",
"created_at": "2022-09-04T14:42:58.379046Z",
"structure_string": "Tb2 In3 Sn3\n1.0\n4.666802 0.000000 0.000000\n0.000000 4.701603 0.000000\n0.000000 0.000000 9.373908\nTb In Sn\n2 3 3\ndirect\n0.000000 0.000000 0.245118 Tb\n0.000000 0.000000 0.754882 Tb\n0.500000 0.500000 0.251700 In\n0.500000 0.500000 0.748300 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tb",
"In",
"Sn"
],
"chemical_system": "In-Sn-Tb",
"density": 8.222355854340291,
"density_atomic": 0.038895912993348734,
"volume": 205.67713634509656,
"volume_molar": 15.482708327298544,
"formula_full": "Tb2 In3 Sn3",
"formula_reduced": "Tb2(InSn)3",
"formula_anonymous": "A2B3C3",
"energy": -32.97991814,
"energy_per_atom": -4.1224897675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.97991814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0099879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.395000Z",
"spacegroup": 47
},
{
"id": "mp-9460",
"created_at": "2022-09-04T14:45:00.882187Z",
"structure_string": "Zn24 N16\n1.0\n-4.929731 4.929731 4.929731\n4.929731 -4.929731 4.929731\n4.929731 4.929731 -4.929731\nZn N\n24 16\ndirect\n0.277390 0.026932 0.048788 Zn\n0.749541 0.222610 0.271398 Zn\n0.021856 0.473068 0.750459 Zn\n0.478144 0.228602 0.451212 Zn\n0.451212 0.478144 0.228602 Zn\n0.026932 0.048788 0.277390 Zn\n0.271398 0.749541 0.222610 Zn\n0.473068 0.750459 0.021856 Zn\n0.750459 0.021856 0.473068 Zn\n0.222610 0.271398 0.749541 Zn\n0.048788 0.277390 0.026932 Zn\n0.228602 0.451212 0.478144 Zn\n0.526932 0.249541 0.978144 Zn\n0.728602 0.250459 0.777390 Zn\n0.973068 0.951212 0.722610 Zn\n0.548788 0.521856 0.771398 Zn\n0.521856 0.771398 0.548788 Zn\n0.978144 0.526932 0.249541 Zn\n0.250459 0.777390 0.728602 Zn\n0.722610 0.973068 0.951212 Zn\n0.249541 0.978144 0.526932 Zn\n0.777390 0.728602 0.250459 Zn\n0.951212 0.722610 0.973068 Zn\n0.771398 0.548788 0.521856 Zn\n0.730832 0.480832 0.250000 N\n0.750000 0.769168 0.019168 N\n0.019168 0.750000 0.769168 N\n0.250000 0.730832 0.480832 N\n0.480832 0.250000 0.730832 N\n0.769168 0.019168 0.750000 N\n0.269168 0.519168 0.750000 N\n0.250000 0.230832 0.980832 N\n0.980832 0.250000 0.230832 N\n0.750000 0.269168 0.519168 N\n0.519168 0.750000 0.269168 N\n0.230832 0.980832 0.250000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"N"
],
"chemical_system": "N-Zn",
"density": 6.2161757829232975,
"density_atomic": 0.08346998481675007,
"volume": 479.214176063599,
"volume_molar": 7.2147380561060395,
"formula_full": "Zn24 N16",
"formula_reduced": "Zn3N2",
"formula_anonymous": "A2B3",
"energy": -164.89549984,
"energy_per_atom": -4.122387496,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.11949984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.072000Z",
"spacegroup": 206
},
{
"id": "mp-558014",
"created_at": "2022-09-04T14:45:07.411593Z",
"structure_string": "S24\n1.0\n5.663469 0.000000 0.000000\n0.000000 9.632489 0.000000\n0.000000 0.000000 15.710459\nS\n24\ndirect\n0.009455 0.303651 0.892776 S\n0.500000 0.500000 0.286127 S\n0.190262 0.736624 0.000000 S\n0.990545 0.696349 0.107224 S\n0.799591 0.872707 0.863435 S\n0.490545 0.803651 0.607224 S\n0.299591 0.627293 0.636565 S\n0.500000 0.500000 0.713873 S\n0.509455 0.196349 0.392776 S\n0.490545 0.803651 0.392776 S\n0.299591 0.627293 0.363435 S\n0.700409 0.372707 0.363435 S\n0.309738 0.236624 0.500000 S\n0.000000 0.000000 0.213873 S\n0.000000 0.000000 0.786127 S\n0.200409 0.127293 0.136565 S\n0.509455 0.196349 0.607224 S\n0.990545 0.696349 0.892776 S\n0.200409 0.127293 0.863435 S\n0.700409 0.372707 0.636565 S\n0.690262 0.763376 0.500000 S\n0.799591 0.872707 0.136565 S\n0.009455 0.303651 0.107224 S\n0.809738 0.263376 0.000000 S\n",
"nsites": 24,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.4910137907510814,
"density_atomic": 0.028002790974917143,
"volume": 857.0574276506027,
"volume_molar": 21.50550195298102,
"formula_full": "S24",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -98.93632967,
"energy_per_atom": -4.122347069583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.93632967,
"band_gap": 2.4779,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.362000Z",
"spacegroup": 58
}
]
}