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=-volume_molar&page=1741",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=1739",
"results": [
{
"id": "mp-1072880",
"created_at": "2022-09-04T14:44:19.275360Z",
"structure_string": "Nd4 Fe2\n1.0\n6.867589 -2.620960 0.000000\n6.867589 2.620960 0.000000\n5.867321 0.000000 4.428065\nNd Fe\n4 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.243773 0.243773 0.243773 Nd\n0.756227 0.756227 0.756227 Nd\n0.367740 0.367740 0.367740 Fe\n0.632260 0.632260 0.632260 Fe\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Fe"
],
"chemical_system": "Fe-Nd",
"density": 7.173713402297474,
"density_atomic": 0.037639390143261196,
"volume": 159.40747119342515,
"volume_molar": 15.99957049537419,
"formula_full": "Nd4 Fe2",
"formula_reduced": "Nd2Fe",
"formula_anonymous": "AB2",
"energy": -33.86637613,
"energy_per_atom": -5.644396021666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.86637613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.507298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.054000Z",
"spacegroup": 166
},
{
"id": "mp-1183981",
"created_at": "2022-09-04T14:47:46.512512Z",
"structure_string": "Cs8 Mo4 O16\n1.0\n6.413804 0.000000 0.000000\n0.000000 8.740063 0.000000\n0.000000 0.000000 13.270363\nCs Mo O\n8 4 16\ndirect\n0.250000 0.478877 0.845435 Cs\n0.750000 0.978877 0.654565 Cs\n0.250000 0.021123 0.345435 Cs\n0.750000 0.521123 0.154565 Cs\n0.250000 0.829883 0.067570 Cs\n0.750000 0.329883 0.432430 Cs\n0.250000 0.670117 0.567570 Cs\n0.750000 0.170117 0.932430 Cs\n0.250000 0.275214 0.106610 Mo\n0.750000 0.775214 0.393390 Mo\n0.250000 0.224786 0.606610 Mo\n0.750000 0.724786 0.893390 Mo\n0.250000 0.480581 0.088570 O\n0.750000 0.980581 0.411430 O\n0.250000 0.019419 0.588570 O\n0.750000 0.519419 0.911430 O\n0.250000 0.185193 0.984045 O\n0.750000 0.685193 0.515955 O\n0.250000 0.314807 0.484045 O\n0.750000 0.814807 0.015955 O\n0.977588 0.785964 0.825736 O\n0.022412 0.285964 0.674264 O\n0.522412 0.714036 0.325736 O\n0.477588 0.214036 0.174264 O\n0.022412 0.214036 0.174264 O\n0.977588 0.714036 0.325736 O\n0.477588 0.285964 0.674264 O\n0.522412 0.785964 0.825736 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-O",
"density": 3.801449006388747,
"density_atomic": 0.0376395984211619,
"volume": 743.8974158730057,
"volume_molar": 15.99948196209821,
"formula_full": "Cs8 Mo4 O16",
"formula_reduced": "Cs2MoO4",
"formula_anonymous": "AB2C4",
"energy": -190.11170914,
"energy_per_atom": -6.789703897857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.31170914,
"band_gap": 4.6528,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.192000Z",
"spacegroup": 62
},
{
"id": "mp-22973",
"created_at": "2022-09-04T14:40:26.937112Z",
"structure_string": "Na2 Mn2 Bi2\n1.0\n4.524870 0.000000 0.000000\n0.000000 4.524870 0.000000\n0.000000 0.000000 7.785425\nNa Mn Bi\n2 2 2\ndirect\n0.000000 0.500000 0.651517 Na\n0.500000 0.000000 0.348483 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.225452 Bi\n0.500000 0.000000 0.774548 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Mn",
"Bi"
],
"chemical_system": "Bi-Mn-Na",
"density": 5.977609458832962,
"density_atomic": 0.03764061514116331,
"volume": 159.4022833446862,
"volume_molar": 15.999049796118399,
"formula_full": "Na2 Mn2 Bi2",
"formula_reduced": "NaMnBi",
"formula_anonymous": "ABC",
"energy": -28.60266719,
"energy_per_atom": -4.767111198333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.60266719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.416666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.253000Z",
"spacegroup": 129
},
{
"id": "mp-1200337",
"created_at": "2022-09-04T14:43:09.664415Z",
"structure_string": "Ce24 Ge8\n1.0\n11.967705 0.000000 0.000000\n0.000000 11.967705 0.000000\n0.000000 0.000000 5.935612\nCe Ge\n24 8\ndirect\n0.282030 0.826056 0.983176 Ce\n0.717970 0.173944 0.983176 Ce\n0.673944 0.782030 0.483176 Ce\n0.326056 0.217970 0.483176 Ce\n0.217970 0.673944 0.516824 Ce\n0.782030 0.326056 0.516824 Ce\n0.826056 0.717970 0.016824 Ce\n0.173944 0.282030 0.016824 Ce\n0.387600 0.919335 0.525271 Ce\n0.612400 0.080665 0.525271 Ce\n0.580665 0.887600 0.025271 Ce\n0.419335 0.112400 0.025271 Ce\n0.112400 0.580665 0.974729 Ce\n0.887600 0.419335 0.974729 Ce\n0.919335 0.612400 0.474729 Ce\n0.080665 0.387600 0.474729 Ce\n0.031671 0.860584 0.730325 Ce\n0.968329 0.139416 0.730325 Ce\n0.639416 0.531671 0.230325 Ce\n0.360584 0.468329 0.230325 Ce\n0.468329 0.639416 0.769675 Ce\n0.531671 0.360584 0.769675 Ce\n0.860584 0.968329 0.269675 Ce\n0.139416 0.031671 0.269675 Ce\n0.796330 0.950317 0.777689 Ge\n0.203670 0.049683 0.777689 Ge\n0.549683 0.296330 0.277689 Ge\n0.450317 0.703670 0.277689 Ge\n0.703670 0.549683 0.722311 Ge\n0.296330 0.450317 0.722311 Ge\n0.950317 0.203670 0.222311 Ge\n0.049683 0.796330 0.222311 Ge\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Ce",
"Ge"
],
"chemical_system": "Ce-Ge",
"density": 7.703501607011632,
"density_atomic": 0.03764113612367213,
"volume": 850.1337444986292,
"volume_molar": 15.99882835686444,
"formula_full": "Ce24 Ge8",
"formula_reduced": "Ce3Ge",
"formula_anonymous": "AB3",
"energy": -190.67033172,
"energy_per_atom": -5.95844786625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.67033172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.066226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.824000Z",
"spacegroup": 86
},
{
"id": "mp-1187447",
"created_at": "2022-09-04T14:39:48.348295Z",
"structure_string": "Th1 Pa3\n1.0\n4.736582 0.000000 0.000000\n0.000000 4.736582 0.000000\n0.000000 0.000000 4.736582\nTh Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Th",
"Pa"
],
"chemical_system": "Pa-Th",
"density": 14.45652965245831,
"density_atomic": 0.037641317037220685,
"volume": 106.26620731800375,
"volume_molar": 15.99875146250902,
"formula_full": "Th1 Pa3",
"formula_reduced": "ThPa3",
"formula_anonymous": "AB3",
"energy": -35.6507503,
"energy_per_atom": -8.912687575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.6507503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.338000Z",
"spacegroup": 221
},
{
"id": "mp-1223074",
"created_at": "2022-09-04T14:46:59.912880Z",
"structure_string": "La4 Cu3 Sb8\n1.0\n-3.140617 3.140617 10.100212\n3.140617 -3.140617 10.100212\n3.140617 3.140617 -10.100212\nLa Cu Sb\n4 3 8\ndirect\n0.630196 0.630196 0.501310 La\n0.128885 0.128885 0.498690 La\n0.369804 0.871115 0.000000 La\n0.871115 0.369804 0.000000 La\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.323523 0.323523 0.505419 Sb\n0.818104 0.818104 0.494581 Sb\n0.676477 0.181896 0.000000 Sb\n0.181896 0.676477 0.000000 Sb\n0.249828 0.249828 0.000000 Sb\n0.750172 0.750172 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 Sb\n",
"nsites": 15,
"nelements": 3,
"elements": [
"La",
"Cu",
"Sb"
],
"chemical_system": "Cu-La-Sb",
"density": 7.168741482805684,
"density_atomic": 0.03764183821899134,
"volume": 398.492759910755,
"volume_molar": 15.998529946823012,
"formula_full": "La4 Cu3 Sb8",
"formula_reduced": "La4Cu3Sb8",
"formula_anonymous": "A3B4C8",
"energy": -78.10944712,
"energy_per_atom": -5.207296474666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.57344712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.609000Z",
"spacegroup": 121
},
{
"id": "mp-1201395",
"created_at": "2022-09-04T14:41:14.646746Z",
"structure_string": "Tb16 Te12 N8\n1.0\n7.354876 0.000000 0.000000\n0.000000 11.080795 0.000000\n0.000000 0.000000 11.734806\nTb Te N\n16 12 8\ndirect\n0.162814 0.381992 0.653052 Tb\n0.337186 0.381992 0.346948 Tb\n0.162814 0.118008 0.846948 Tb\n0.337186 0.118008 0.153052 Tb\n0.837186 0.618008 0.346948 Tb\n0.662814 0.618008 0.653052 Tb\n0.837186 0.881992 0.153052 Tb\n0.662814 0.881992 0.846948 Tb\n0.475225 0.322791 0.908393 Tb\n0.024775 0.322791 0.091607 Tb\n0.475225 0.177209 0.591607 Tb\n0.024775 0.177209 0.408393 Tb\n0.524775 0.677209 0.091607 Tb\n0.975225 0.677209 0.908393 Tb\n0.524775 0.822791 0.408393 Tb\n0.975225 0.822791 0.591607 Tb\n0.250000 0.890988 0.000000 Te\n0.250000 0.609012 0.500000 Te\n0.750000 0.109012 0.000000 Te\n0.750000 0.390988 0.500000 Te\n0.369326 0.582367 0.838831 Te\n0.130674 0.582367 0.161169 Te\n0.369326 0.917633 0.661169 Te\n0.130674 0.917633 0.338831 Te\n0.630674 0.417633 0.161169 Te\n0.869326 0.417633 0.838831 Te\n0.630674 0.082367 0.338831 Te\n0.869326 0.082367 0.661169 Te\n0.250000 0.225450 0.000000 N\n0.250000 0.274550 0.500000 N\n0.750000 0.774550 0.000000 N\n0.750000 0.725450 0.500000 N\n0.342414 0.250000 0.750000 N\n0.157586 0.250000 0.250000 N\n0.657586 0.750000 0.250000 N\n0.842414 0.750000 0.750000 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tb",
"Te",
"N"
],
"chemical_system": "N-Tb-Te",
"density": 7.268290446828156,
"density_atomic": 0.03764266052753368,
"volume": 956.3617314899367,
"volume_molar": 15.998180456971454,
"formula_full": "Tb16 Te12 N8",
"formula_reduced": "Tb4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -242.46200882,
"energy_per_atom": -6.735055800555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.51000882,
"band_gap": 1.4759000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.666000Z",
"spacegroup": 52
},
{
"id": "mp-567240",
"created_at": "2022-09-04T14:41:19.081852Z",
"structure_string": "Ba1 Mn2 Sb2\n1.0\n-2.265153 2.265153 6.471912\n2.265153 -2.265153 6.471912\n2.265153 2.265153 -6.471912\nBa Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.636233 0.636233 0.000000 Sb\n0.363767 0.363767 0.000000 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Sb"
],
"chemical_system": "Ba-Mn-Sb",
"density": 6.134764734780979,
"density_atomic": 0.03764283516300641,
"volume": 132.8274020367563,
"volume_molar": 15.998106237009143,
"formula_full": "Ba1 Mn2 Sb2",
"formula_reduced": "Ba(MnSb)2",
"formula_anonymous": "AB2C2",
"energy": -30.42811045,
"energy_per_atom": -6.085622089999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.044110450000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5778142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.119000Z",
"spacegroup": 139
},
{
"id": "mp-998915",
"created_at": "2022-09-04T14:46:28.753428Z",
"structure_string": "K4 O2\n1.0\n4.236669 0.000000 0.000000\n0.000000 5.947081 0.000000\n0.000000 0.000000 6.326059\nK O\n4 2\ndirect\n0.500000 0.828678 0.204383 K\n0.000000 0.328678 0.295617 K\n0.000000 0.671322 0.704383 K\n0.500000 0.171322 0.795617 K\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"K",
"O"
],
"chemical_system": "K-O",
"density": 1.962681945205693,
"density_atomic": 0.03764346770103998,
"volume": 159.39020410264268,
"volume_molar": 15.997837414520728,
"formula_full": "K4 O2",
"formula_reduced": "K2O",
"formula_anonymous": "AB2",
"energy": -21.64734302,
"energy_per_atom": -3.6078905033333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.27334302,
"band_gap": 0.6523000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.758000Z",
"spacegroup": 58
},
{
"id": "mp-1021383",
"created_at": "2022-09-04T14:44:23.272647Z",
"structure_string": "Rb1 Mg6 Ti1\n1.0\n6.900649 0.000000 0.000000\n0.000000 6.900649 0.000000\n0.000000 0.000000 4.462765\nRb Mg Ti\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.214570 0.785430 0.000000 Mg\n0.785430 0.214570 0.000000 Mg\n0.214570 0.214570 0.000000 Mg\n0.785430 0.785430 0.000000 Mg\n0.000000 0.000000 0.500000 Ti\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Ti"
],
"chemical_system": "Mg-Rb-Ti",
"density": 2.1813525443745228,
"density_atomic": 0.03764489527031255,
"volume": 212.51221294561407,
"volume_molar": 15.997230744719777,
"formula_full": "Rb1 Mg6 Ti1",
"formula_reduced": "RbMg6Ti",
"formula_anonymous": "ABC6",
"energy": -16.10954091,
"energy_per_atom": -2.01369261375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.10954091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.105389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.163000Z",
"spacegroup": 123
},
{
"id": "mp-1212599",
"created_at": "2022-09-04T14:39:42.144370Z",
"structure_string": "K16 Ba8 Nb16 S88\n1.0\n0.000000 -12.918541 0.000000\n-14.806217 0.000000 1.261401\n0.040003 0.000000 -17.779246\nK Ba Nb S\n16 8 16 88\ndirect\n0.877267 0.890632 0.933064 K\n0.122733 0.109368 0.066936 K\n0.377267 0.109368 0.566936 K\n0.622733 0.890632 0.433064 K\n0.947472 0.852371 0.590128 K\n0.052528 0.147629 0.409872 K\n0.447472 0.147629 0.909872 K\n0.552528 0.852371 0.090128 K\n0.735760 0.670343 0.761248 K\n0.264240 0.329657 0.238752 K\n0.235760 0.329657 0.738752 K\n0.764240 0.670343 0.261248 K\n0.250732 0.859429 0.715233 K\n0.749268 0.140571 0.284767 K\n0.750732 0.140571 0.784767 K\n0.249268 0.859429 0.215233 K\n0.385940 0.617953 0.896068 Ba\n0.614060 0.382047 0.103932 Ba\n0.885940 0.382047 0.603932 Ba\n0.114060 0.617953 0.396068 Ba\n0.929729 0.348597 0.927504 Ba\n0.070271 0.651403 0.072496 Ba\n0.429729 0.651403 0.572496 Ba\n0.570271 0.348597 0.427504 Ba\n0.569949 0.405804 0.665420 Nb\n0.430051 0.594196 0.334580 Nb\n0.069949 0.594196 0.834580 Nb\n0.930051 0.405804 0.165420 Nb\n0.614095 0.380819 0.859558 Nb\n0.385905 0.619181 0.140442 Nb\n0.114095 0.619181 0.640442 Nb\n0.885905 0.380819 0.359558 Nb\n0.537728 0.853189 0.855723 Nb\n0.462272 0.146811 0.144277 Nb\n0.037728 0.146811 0.644277 Nb\n0.962272 0.853189 0.355723 Nb\n0.547289 0.900409 0.665222 Nb\n0.452711 0.099591 0.334778 Nb\n0.047289 0.099591 0.834778 Nb\n0.952711 0.900409 0.165222 Nb\n0.606598 0.508430 0.961797 S\n0.393402 0.491570 0.038203 S\n0.106598 0.491570 0.538203 S\n0.893402 0.508430 0.461797 S\n0.940285 0.673433 0.920847 S\n0.059715 0.326567 0.079153 S\n0.440285 0.326567 0.579153 S\n0.559715 0.673433 0.420847 S\n0.648529 0.493818 0.583741 S\n0.351471 0.506182 0.416259 S\n0.148529 0.506182 0.916259 S\n0.851471 0.493818 0.083741 S\n0.497224 0.760868 0.731144 S\n0.502776 0.239132 0.268856 S\n0.997224 0.239132 0.768856 S\n0.002776 0.760868 0.231144 S\n0.424897 0.927921 0.954920 S\n0.575103 0.072079 0.045080 S\n0.924897 0.072079 0.545080 S\n0.075103 0.927921 0.454920 S\n0.924696 0.496300 0.789330 S\n0.075304 0.503700 0.210670 S\n0.424696 0.503700 0.710670 S\n0.575304 0.496300 0.289330 S\n0.421628 0.743247 0.404668 S\n0.578372 0.256753 0.595332 S\n0.921628 0.256753 0.095332 S\n0.078372 0.743247 0.904668 S\n0.984233 0.703118 0.721619 S\n0.015767 0.296882 0.278381 S\n0.484233 0.296882 0.778381 S\n0.515767 0.703118 0.221619 S\n0.425726 0.883095 0.573661 S\n0.574274 0.116905 0.426339 S\n0.925726 0.116905 0.926339 S\n0.074274 0.883095 0.073661 S\n0.606095 0.742433 0.919253 S\n0.393905 0.257567 0.080747 S\n0.106095 0.257567 0.580747 S\n0.893905 0.742433 0.419253 S\n0.734891 0.507448 0.892255 S\n0.265109 0.492552 0.107745 S\n0.234891 0.492552 0.607745 S\n0.765109 0.507448 0.392255 S\n0.718610 0.350024 0.739093 S\n0.281390 0.649976 0.260907 S\n0.218610 0.649976 0.760907 S\n0.781390 0.350024 0.239093 S\n0.659980 0.980000 0.883329 S\n0.340020 0.020000 0.116671 S\n0.159980 0.020000 0.616671 S\n0.840020 0.980000 0.383329 S\n0.466553 0.936296 0.292995 S\n0.533447 0.063704 0.707005 S\n0.966553 0.063704 0.207005 S\n0.033447 0.936296 0.792995 S\n0.349059 0.835860 0.880244 S\n0.650941 0.164140 0.119756 S\n0.849059 0.164140 0.619756 S\n0.150941 0.835860 0.380244 S\n0.694017 0.898704 0.784446 S\n0.305983 0.101296 0.215554 S\n0.194017 0.101296 0.715554 S\n0.805983 0.898704 0.284446 S\n0.688999 0.802966 0.612181 S\n0.311001 0.197034 0.387819 S\n0.188999 0.197034 0.887819 S\n0.811001 0.802966 0.112181 S\n0.924454 0.631553 0.624956 S\n0.075546 0.368447 0.375044 S\n0.424454 0.368447 0.875044 S\n0.575546 0.631553 0.124956 S\n0.441862 0.982213 0.768800 S\n0.558138 0.017787 0.231200 S\n0.941862 0.017787 0.731200 S\n0.058138 0.982213 0.268800 S\n0.704192 0.939753 0.596162 S\n0.295808 0.060247 0.403838 S\n0.204192 0.060247 0.903838 S\n0.795808 0.939753 0.096162 S\n0.680416 0.275590 0.932072 S\n0.319584 0.724410 0.067928 S\n0.180416 0.724410 0.567928 S\n0.819584 0.275590 0.432072 S\n0.558176 0.524480 0.776266 S\n0.441824 0.475520 0.223734 S\n0.058176 0.475520 0.723734 S\n0.941824 0.524480 0.276266 S\n",
"nsites": 128,
"nelements": 4,
"elements": [
"K",
"Ba",
"Nb",
"S"
],
"chemical_system": "Ba-K-Nb-S",
"density": 2.94613301385931,
"density_atomic": 0.037646300831869206,
"volume": 3400.0684575001465,
"volume_molar": 15.996633472423406,
"formula_full": "K16 Ba8 Nb16 S88",
"formula_reduced": "K2BaNb2S11",
"formula_anonymous": "AB2C2D11",
"energy": -725.27238199,
"energy_per_atom": -5.666190484296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.00838199,
"band_gap": 0.9735999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.582000Z",
"spacegroup": 14
},
{
"id": "mp-1187666",
"created_at": "2022-09-04T14:44:55.244128Z",
"structure_string": "Yb1 Lu1 In2\n1.0\n0.000000 3.759261 3.759261\n3.759261 0.000000 3.759261\n3.759261 3.759261 0.000000\nYb Lu In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Lu\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Lu",
"In"
],
"chemical_system": "In-Lu-Yb",
"density": 9.02757653578248,
"density_atomic": 0.037646322478723196,
"volume": 106.2520782012826,
"volume_molar": 15.996624274266289,
"formula_full": "Yb1 Lu1 In2",
"formula_reduced": "YbLuIn2",
"formula_anonymous": "ABC2",
"energy": -13.25952475,
"energy_per_atom": -3.3148811875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.25952475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1930553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.707000Z",
"spacegroup": 225
}
]
}