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=band_gap&page=12190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12188",
"results": [
{
"id": "mp-15254",
"created_at": "2022-09-04T14:46:16.763145Z",
"structure_string": "Li18 Al6 F36\n1.0\n4.265328 7.228382 0.000000\n-4.265328 7.228382 0.000000\n0.000000 0.719544 10.022736\nLi Al F\n18 6 36\ndirect\n0.808297 0.191703 0.750000 Li\n0.191703 0.808297 0.250000 Li\n0.938655 0.656943 0.431582 Li\n0.343057 0.061345 0.068418 Li\n0.061345 0.343057 0.568418 Li\n0.656943 0.938655 0.931582 Li\n0.116991 0.549288 0.054431 Li\n0.450712 0.883009 0.445569 Li\n0.883009 0.450712 0.945569 Li\n0.549288 0.116991 0.554431 Li\n0.674316 0.376107 0.455878 Li\n0.623893 0.325684 0.044122 Li\n0.325684 0.623893 0.544122 Li\n0.376107 0.674316 0.955878 Li\n0.282228 0.995038 0.732179 Li\n0.004962 0.717772 0.767821 Li\n0.717772 0.004962 0.267821 Li\n0.995038 0.282228 0.232179 Li\n0.000000 0.000000 0.000000 Al\n0.338423 0.334323 0.799486 Al\n0.665677 0.661577 0.700514 Al\n0.661577 0.665677 0.200514 Al\n0.334323 0.338423 0.299486 Al\n0.000000 0.000000 0.500000 Al\n0.245557 0.556415 0.205850 F\n0.072886 0.063345 0.341886 F\n0.936655 0.927114 0.158114 F\n0.927114 0.936655 0.658114 F\n0.063345 0.072886 0.841886 F\n0.414858 0.118403 0.895943 F\n0.754443 0.443585 0.794150 F\n0.556415 0.245557 0.705850 F\n0.913023 0.229719 0.561548 F\n0.443585 0.754443 0.294150 F\n0.882977 0.573756 0.109333 F\n0.426244 0.117023 0.390667 F\n0.117023 0.426244 0.890667 F\n0.573756 0.882977 0.609333 F\n0.756747 0.452933 0.299905 F\n0.547067 0.243253 0.200095 F\n0.243253 0.547067 0.700095 F\n0.452933 0.756747 0.799905 F\n0.231141 0.264590 0.174515 F\n0.735410 0.768859 0.325485 F\n0.768859 0.735410 0.825485 F\n0.585142 0.881597 0.104057 F\n0.920437 0.229775 0.061750 F\n0.770225 0.079563 0.438250 F\n0.079563 0.770225 0.938250 F\n0.229775 0.920437 0.561750 F\n0.770281 0.086977 0.938452 F\n0.264590 0.231141 0.674515 F\n0.229719 0.913023 0.061548 F\n0.086977 0.770281 0.438452 F\n0.427867 0.413613 0.427572 F\n0.586387 0.572133 0.072428 F\n0.572133 0.586387 0.572428 F\n0.413613 0.427867 0.927572 F\n0.118403 0.414858 0.395943 F\n0.881597 0.585142 0.604057 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li",
"density": 2.60828782819132,
"density_atomic": 0.09708260790677739,
"volume": 618.0303691224941,
"volume_molar": 6.203109794684028,
"formula_full": "Li18 Al6 F36",
"formula_reduced": "Li3AlF6",
"formula_anonymous": "AB3C6",
"energy": -334.60525005,
"energy_per_atom": -5.5767541675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.97325005,
"band_gap": 7.688400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.045000Z",
"spacegroup": 15
},
{
"id": "mp-1210818",
"created_at": "2022-09-04T14:46:57.627204Z",
"structure_string": "Lu6 F18\n1.0\n3.343926 -5.791850 0.000000\n3.343926 5.791850 0.000000\n0.000000 0.000000 6.823228\nLu F\n6 18\ndirect\n0.346634 0.000000 0.750000 Lu\n0.653366 0.000000 0.250000 Lu\n0.000000 0.346634 0.750000 Lu\n0.000000 0.653366 0.250000 Lu\n0.653366 0.653366 0.750000 Lu\n0.346634 0.346634 0.250000 Lu\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n0.333333 0.666667 0.688933 F\n0.666667 0.333333 0.311067 F\n0.666667 0.333333 0.811067 F\n0.333333 0.666667 0.188933 F\n0.375434 0.302261 0.575865 F\n0.624566 0.697739 0.424135 F\n0.697739 0.073174 0.575865 F\n0.302261 0.375434 0.924135 F\n0.302261 0.926826 0.424135 F\n0.697739 0.624566 0.075865 F\n0.926826 0.624566 0.575865 F\n0.073174 0.697739 0.924135 F\n0.073174 0.375434 0.424135 F\n0.926826 0.302261 0.075865 F\n0.624566 0.926826 0.924135 F\n0.375434 0.073174 0.075865 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Lu",
"F"
],
"chemical_system": "F-Lu",
"density": 8.744273680073405,
"density_atomic": 0.09080659656479348,
"volume": 264.2979795292208,
"volume_molar": 6.631831813785693,
"formula_full": "Lu6 F18",
"formula_reduced": "LuF3",
"formula_anonymous": "AB3",
"energy": -167.20769844,
"energy_per_atom": -6.966987435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.89169844,
"band_gap": 7.689900000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.837000Z",
"spacegroup": 165
},
{
"id": "mp-10103",
"created_at": "2022-09-04T14:47:20.192580Z",
"structure_string": "Li2 Yb2 Al2 F12\n1.0\n2.522871 -4.369741 0.000000\n2.522871 4.369741 0.000000\n0.000000 0.000000 9.577207\nLi Yb Al F\n2 2 2 12\ndirect\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.250000 Li\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.341505 0.372397 0.858773 F\n0.627603 0.969108 0.858773 F\n0.658495 0.030892 0.358773 F\n0.969108 0.627603 0.358773 F\n0.372397 0.341505 0.358773 F\n0.969108 0.341505 0.141227 F\n0.372397 0.030892 0.141227 F\n0.658495 0.627603 0.141227 F\n0.341505 0.969108 0.641227 F\n0.030892 0.372397 0.641227 F\n0.627603 0.658495 0.641227 F\n0.030892 0.658495 0.858773 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Yb",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Yb",
"density": 5.047785181171902,
"density_atomic": 0.08524185536572089,
"volume": 211.16386923739472,
"volume_molar": 7.064769688743471,
"formula_full": "Li2 Yb2 Al2 F12",
"formula_reduced": "LiYbAlF6",
"formula_anonymous": "ABCD6",
"energy": -108.69882439,
"energy_per_atom": -6.038823577222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.15482439,
"band_gap": 7.689999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.643000Z",
"spacegroup": 163
},
{
"id": "mp-12431",
"created_at": "2022-09-04T14:43:17.792576Z",
"structure_string": "Ba4 Be4 F16\n1.0\n5.405474 0.000000 0.000000\n0.000000 7.143482 0.000000\n0.000000 0.000000 8.976665\nBa Be F\n4 4 16\ndirect\n0.250000 0.154654 0.187368 Ba\n0.750000 0.845346 0.812632 Ba\n0.750000 0.654654 0.312632 Ba\n0.250000 0.345346 0.687368 Ba\n0.250000 0.809008 0.554007 Be\n0.250000 0.690992 0.054007 Be\n0.750000 0.309008 0.945993 Be\n0.750000 0.190992 0.445993 Be\n0.484863 0.818369 0.078975 F\n0.015137 0.681631 0.578975 F\n0.515137 0.318369 0.421025 F\n0.984863 0.181631 0.921025 F\n0.250000 0.876842 0.390476 F\n0.750000 0.123158 0.609524 F\n0.750000 0.376842 0.109524 F\n0.250000 0.623158 0.890476 F\n0.250000 0.964648 0.674720 F\n0.750000 0.035352 0.325280 F\n0.750000 0.464648 0.825280 F\n0.250000 0.535352 0.174720 F\n0.984863 0.318369 0.421025 F\n0.484863 0.681631 0.578975 F\n0.015137 0.818369 0.078975 F\n0.515137 0.181631 0.921025 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Be",
"F"
],
"chemical_system": "Ba-Be-F",
"density": 4.260434182594751,
"density_atomic": 0.06923927091794276,
"volume": 346.62410048255737,
"volume_molar": 8.697579682976436,
"formula_full": "Ba4 Be4 F16",
"formula_reduced": "BaBeF4",
"formula_anonymous": "ABC4",
"energy": -147.55454114,
"energy_per_atom": -6.1481058808333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.16254114,
"band_gap": 7.7003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.705000Z",
"spacegroup": 62
},
{
"id": "mp-1818",
"created_at": "2022-09-04T14:44:29.012162Z",
"structure_string": "Si1 F4\n1.0\n-2.796481 2.796481 2.796481\n2.796481 -2.796481 2.796481\n2.796481 2.796481 -2.796481\nSi F\n1 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.673408 0.673408 0.673408 F\n0.000000 0.000000 0.326592 F\n0.326592 0.000000 0.000000 F\n0.000000 0.326592 0.000000 F\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Si",
"F"
],
"chemical_system": "F-Si",
"density": 1.9756821166735308,
"density_atomic": 0.05715765386373655,
"volume": 87.47734838662141,
"volume_molar": 10.536018105915863,
"formula_full": "Si1 F4",
"formula_reduced": "SiF4",
"formula_anonymous": "AB4",
"energy": -30.4436101,
"energy_per_atom": -6.0887220200000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.5956101,
"band_gap": 7.7173,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.079000Z",
"spacegroup": 217
},
{
"id": "mp-24160",
"created_at": "2022-09-04T14:39:24.633239Z",
"structure_string": "B8 H24 N8 F24\n1.0\n8.000411 0.000000 0.000000\n0.000000 8.111726 0.000000\n0.000000 0.000000 9.414846\nB H N F\n8 24 8 24\ndirect\n0.896425 0.161327 0.330751 B\n0.396425 0.838673 0.169249 B\n0.603575 0.661327 0.669249 B\n0.103575 0.338673 0.830751 B\n0.103575 0.838673 0.669249 B\n0.603575 0.161327 0.830751 B\n0.396425 0.338673 0.330751 B\n0.896425 0.661327 0.169249 B\n0.794089 0.025694 0.511885 H\n0.294089 0.974306 0.988115 H\n0.705911 0.525694 0.488115 H\n0.205911 0.474306 0.011885 H\n0.205911 0.974306 0.488115 H\n0.705911 0.025694 0.011885 H\n0.294089 0.474306 0.511885 H\n0.794089 0.525694 0.988115 H\n0.753364 0.935592 0.358020 H\n0.253364 0.064408 0.141980 H\n0.746636 0.435592 0.641980 H\n0.246636 0.564408 0.858020 H\n0.246636 0.064408 0.641980 H\n0.746636 0.935592 0.858020 H\n0.253364 0.564408 0.358020 H\n0.753364 0.435592 0.141980 H\n0.644545 0.099809 0.407717 H\n0.144545 0.900191 0.092283 H\n0.855455 0.599809 0.592283 H\n0.355455 0.400191 0.907717 H\n0.355455 0.900191 0.592283 H\n0.855455 0.099809 0.907717 H\n0.144545 0.400191 0.407717 H\n0.644545 0.599809 0.092283 H\n0.762419 0.048290 0.407783 N\n0.262419 0.951710 0.092217 N\n0.737581 0.548290 0.592217 N\n0.237581 0.451710 0.907783 N\n0.237581 0.951710 0.592217 N\n0.737581 0.048290 0.907783 N\n0.262419 0.451710 0.407783 N\n0.762419 0.548290 0.092217 N\n0.048939 0.073952 0.326542 F\n0.548939 0.926048 0.173458 F\n0.451061 0.573952 0.673458 F\n0.951061 0.426048 0.826542 F\n0.951061 0.926048 0.673458 F\n0.451061 0.073952 0.826542 F\n0.548939 0.426048 0.326542 F\n0.048939 0.573952 0.173458 F\n0.838725 0.197350 0.192924 F\n0.338725 0.802650 0.307076 F\n0.661275 0.697350 0.807076 F\n0.161275 0.302650 0.692924 F\n0.161275 0.802650 0.807076 F\n0.661275 0.197350 0.692924 F\n0.338725 0.302650 0.192924 F\n0.838725 0.697350 0.307076 F\n0.917133 0.308080 0.409787 F\n0.417133 0.691920 0.090213 F\n0.582867 0.808080 0.590213 F\n0.082867 0.191920 0.909787 F\n0.082867 0.691920 0.590213 F\n0.582867 0.308080 0.909787 F\n0.417133 0.191920 0.409787 F\n0.917133 0.808080 0.090213 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"B",
"H",
"N",
"F"
],
"chemical_system": "B-F-H-N",
"density": 1.8445235796402528,
"density_atomic": 0.10474690090431166,
"volume": 610.9965970111637,
"volume_molar": 5.749230486065973,
"formula_full": "B8 H24 N8 F24",
"formula_reduced": "BH3NF3",
"formula_anonymous": "ABC3D3",
"energy": -372.16304023,
"energy_per_atom": -5.81504750359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.18704023,
"band_gap": 7.7194,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.010000Z",
"spacegroup": 61
},
{
"id": "mp-7384",
"created_at": "2022-09-04T14:48:00.362683Z",
"structure_string": "Sm4 F12\n1.0\n4.460254 0.000000 0.000000\n0.000000 6.679138 0.000000\n0.000000 0.000000 7.101064\nSm F\n4 12\ndirect\n0.935173 0.631806 0.750000 Sm\n0.435173 0.868194 0.250000 Sm\n0.564827 0.131806 0.750000 Sm\n0.064827 0.368194 0.250000 Sm\n0.079135 0.980403 0.750000 F\n0.579135 0.519597 0.250000 F\n0.420865 0.480403 0.750000 F\n0.920865 0.019597 0.250000 F\n0.386765 0.164106 0.064149 F\n0.886765 0.335894 0.935851 F\n0.113235 0.664106 0.435851 F\n0.613235 0.835894 0.564149 F\n0.613235 0.835894 0.935851 F\n0.113235 0.664106 0.064149 F\n0.886765 0.335894 0.564149 F\n0.386765 0.164106 0.435851 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sm",
"F"
],
"chemical_system": "F-Sm",
"density": 6.510593870257825,
"density_atomic": 0.07563390918813963,
"volume": 211.54532631917704,
"volume_molar": 7.962223326338856,
"formula_full": "Sm4 F12",
"formula_reduced": "SmF3",
"formula_anonymous": "AB3",
"energy": -112.95242506,
"energy_per_atom": -7.05952656625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.40842506,
"band_gap": 7.7298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.211000Z",
"spacegroup": 62
},
{
"id": "mp-3032",
"created_at": "2022-09-04T14:44:03.084057Z",
"structure_string": "Rb4 B4 F16\n1.0\n5.734454 0.000000 0.000000\n0.000000 7.422299 0.000000\n0.000000 0.000000 9.232854\nRb B F\n4 4 16\ndirect\n0.250000 0.161376 0.813969 Rb\n0.750000 0.838624 0.186031 Rb\n0.750000 0.661376 0.686031 Rb\n0.250000 0.338624 0.313969 Rb\n0.250000 0.692278 0.938897 B\n0.250000 0.807722 0.438897 B\n0.750000 0.192278 0.561103 B\n0.750000 0.307722 0.061103 B\n0.548148 0.303390 0.576175 F\n0.951852 0.196610 0.076175 F\n0.451852 0.803390 0.923825 F\n0.048148 0.696610 0.423825 F\n0.250000 0.611102 0.076746 F\n0.750000 0.388898 0.923254 F\n0.750000 0.111102 0.423254 F\n0.250000 0.888898 0.576746 F\n0.250000 0.560776 0.827753 F\n0.750000 0.439224 0.172247 F\n0.750000 0.060776 0.672247 F\n0.250000 0.939224 0.327753 F\n0.048148 0.803390 0.923825 F\n0.548148 0.196610 0.076175 F\n0.951852 0.303390 0.576175 F\n0.451852 0.696610 0.423825 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"B",
"F"
],
"chemical_system": "B-F-Rb",
"density": 2.9117785222362964,
"density_atomic": 0.06107236734160911,
"volume": 392.9764154344251,
"volume_molar": 9.860663704609768,
"formula_full": "Rb4 B4 F16",
"formula_reduced": "RbBF4",
"formula_anonymous": "ABC4",
"energy": -140.65804164,
"energy_per_atom": -5.860751735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.26604164,
"band_gap": 7.737,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.812000Z",
"spacegroup": 62
},
{
"id": "mp-561877",
"created_at": "2022-09-04T14:43:54.419037Z",
"structure_string": "Ho4 F12\n1.0\n4.427682 0.000000 0.000000\n0.000000 6.365831 0.000000\n0.000000 0.000000 6.897094\nHo F\n4 12\ndirect\n0.559815 0.131418 0.750000 Ho\n0.940185 0.631418 0.750000 Ho\n0.059815 0.368582 0.250000 Ho\n0.440185 0.868582 0.250000 Ho\n0.877406 0.335132 0.936679 F\n0.090705 0.976444 0.750000 F\n0.622594 0.835132 0.563321 F\n0.909295 0.023556 0.250000 F\n0.409295 0.476444 0.750000 F\n0.377406 0.164868 0.436679 F\n0.122594 0.664868 0.436679 F\n0.622594 0.835132 0.936679 F\n0.377406 0.164868 0.063321 F\n0.590705 0.523556 0.250000 F\n0.122594 0.664868 0.063321 F\n0.877406 0.335132 0.563321 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ho",
"F"
],
"chemical_system": "F-Ho",
"density": 7.582609349580286,
"density_atomic": 0.08230425932401582,
"volume": 194.40063164909995,
"volume_molar": 7.316924797648692,
"formula_full": "Ho4 F12",
"formula_reduced": "HoF3",
"formula_anonymous": "AB3",
"energy": -112.71175528,
"energy_per_atom": -7.044484705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.16775528,
"band_gap": 7.7482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.905000Z",
"spacegroup": 62
},
{
"id": "mp-861500",
"created_at": "2022-09-04T14:41:59.697034Z",
"structure_string": "Pr2 B4 H2 F20\n1.0\n5.932165 0.000000 0.000000\n0.000000 7.140339 0.000000\n0.000000 3.366646 8.196489\nPr B H F\n2 4 2 20\ndirect\n0.750000 0.231835 0.342127 Pr\n0.250000 0.768165 0.657873 Pr\n0.250000 0.252320 0.048864 B\n0.250000 0.581745 0.306084 B\n0.750000 0.418255 0.693916 B\n0.750000 0.747680 0.951136 B\n0.750000 0.929346 0.149730 H\n0.250000 0.070654 0.850270 H\n0.250000 0.075564 0.013178 F\n0.750000 0.575613 0.098255 F\n0.250000 0.664717 0.138992 F\n0.444131 0.253007 0.141912 F\n0.055869 0.253007 0.141912 F\n0.750000 0.935240 0.258402 F\n0.250000 0.729425 0.377607 F\n0.445312 0.454709 0.365827 F\n0.054688 0.454709 0.365827 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.945312 0.545291 0.634173 F\n0.554688 0.545291 0.634173 F\n0.750000 0.270575 0.622393 F\n0.250000 0.064760 0.741598 F\n0.944131 0.746993 0.858088 F\n0.555869 0.746993 0.858088 F\n0.750000 0.335283 0.861008 F\n0.250000 0.424387 0.901745 F\n0.750000 0.924436 0.986822 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"B",
"H",
"F"
],
"chemical_system": "B-F-H-Pr",
"density": 3.3817006467733877,
"density_atomic": 0.08064883859954163,
"volume": 347.1841688760431,
"volume_molar": 7.467114052196937,
"formula_full": "Pr2 B4 H2 F20",
"formula_reduced": "PrB2HF10",
"formula_anonymous": "ABC2D10",
"energy": -174.86477773,
"energy_per_atom": -6.245170633214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.62477773,
"band_gap": 7.7517,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.864000Z",
"spacegroup": 11
},
{
"id": "mp-561430",
"created_at": "2022-09-04T14:42:12.785410Z",
"structure_string": "Li2 Lu2 F8\n1.0\n5.257334 3.568068 0.000000\n-5.257334 3.568068 0.000000\n0.000000 3.502032 3.735651\nLi Lu F\n2 2 8\ndirect\n0.890042 0.109958 0.250000 Li\n0.109958 0.890042 0.750000 Li\n0.627421 0.372579 0.750000 Lu\n0.372579 0.627421 0.250000 Lu\n0.365800 0.954484 0.874472 F\n0.243012 0.325813 0.781203 F\n0.674187 0.756988 0.718797 F\n0.634200 0.045516 0.125528 F\n0.325813 0.243012 0.281203 F\n0.756988 0.674187 0.218797 F\n0.954484 0.365800 0.374472 F\n0.045516 0.634200 0.625528 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Lu",
"F"
],
"chemical_system": "F-Li-Lu",
"density": 6.111364235850341,
"density_atomic": 0.0856221764813386,
"volume": 140.150606923843,
"volume_molar": 7.033389020790109,
"formula_full": "Li2 Lu2 F8",
"formula_reduced": "LiLuF4",
"formula_anonymous": "ABC4",
"energy": -77.09641538,
"energy_per_atom": -6.424701281666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.40041538,
"band_gap": 7.754200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.141000Z",
"spacegroup": 15
},
{
"id": "mp-11347",
"created_at": "2022-09-04T14:41:16.164724Z",
"structure_string": "Tb4 F12\n1.0\n4.445959 0.000000 0.000000\n0.000000 6.464803 0.000000\n0.000000 0.000000 6.965542\nTb F\n4 12\ndirect\n0.938559 0.631422 0.750000 Tb\n0.438559 0.868578 0.250000 Tb\n0.561441 0.131422 0.750000 Tb\n0.061441 0.368578 0.250000 Tb\n0.378088 0.164267 0.436820 F\n0.878088 0.335733 0.563180 F\n0.121912 0.664267 0.063180 F\n0.621912 0.835733 0.936820 F\n0.588490 0.522613 0.250000 F\n0.088490 0.977387 0.750000 F\n0.911510 0.022613 0.250000 F\n0.411510 0.477387 0.750000 F\n0.378088 0.164267 0.063180 F\n0.878088 0.335733 0.936820 F\n0.121912 0.664267 0.436820 F\n0.621912 0.835733 0.563180 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"F"
],
"chemical_system": "F-Tb",
"density": 7.16353557520437,
"density_atomic": 0.07991794698564034,
"volume": 200.20534314870326,
"volume_molar": 7.535404733409954,
"formula_full": "Tb4 F12",
"formula_reduced": "TbF3",
"formula_anonymous": "AB3",
"energy": -112.9578978,
"energy_per_atom": -7.0598686125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.4138978,
"band_gap": 7.7552,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.146000Z",
"spacegroup": 62
}
]
}