# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9788992-35eb-4c34-804c-f304c573ee6b/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for SnPS3 / P2_1/c (14) / materials id 4252](https://mdr.nims.go.jp/datasets/546e363f-e648-4896-b271-b210f2c81293) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.476964720000000, 0.000000000000000, -0.008109460000000 ] # a - [ 0.000000000000000, 7.398442680000000, 0.000000000000000 ] # b - [ -6.252380790000000, 0.000000000000000, 9.108069140000000 ] # c points: - symbol: P # 1 coordinates: [ 0.367305350000000, 0.390887020000000, 0.931547820000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.632694650000000, 0.890887020000000, 0.568452180000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.632694650000000, 0.609112980000000, 0.068452180000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.367305350000000, 0.109112980000000, 0.431547820000000 ] mass: 30.973762 - symbol: S # 5 coordinates: [ 0.121216540000000, 0.502177680000000, 0.731651600000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.878783460000000, 0.002177680000000, 0.768348400000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.878783460000000, 0.497822320000000, 0.268348400000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.121216540000000, 0.997822320000000, 0.231651600000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.208845670000000, 0.309148860000000, 0.037165720000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.791154330000000, 0.809148860000000, 0.462834280000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.791154330000000, 0.690851140000000, 0.962834280000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.208845670000000, 0.190851140000000, 0.537165720000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.593757810000000, 0.194168080000000, 0.940324020000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.406242190000000, 0.694168080000000, 0.559675980000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.406242190000000, 0.805831920000000, 0.059675980000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.593757810000000, 0.305831920000000, 0.440324020000000 ] mass: 32.065000 - symbol: Sn # 17 coordinates: [ 0.719174940000000, 0.374345150000000, 0.757370400000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.280825060000000, 0.874345150000000, 0.742629600000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.280825060000000, 0.625654850000000, 0.242629600000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.719174940000000, 0.125654850000000, 0.257370400000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.154526119873208, 0.000000000000000, 0.106076944366332 ] # a* - [ 0.000000000000000, 0.135163580127920, 0.000000000000000 ] # b* - [ 0.000137583868634, 0.000000000000000, 0.109887201266597 ] # c*unit_cell: lattice: - [ 6.476964720000000, 0.000000000000000, -0.008109460000000 ] # a - [ 0.000000000000000, 7.398442680000000, 0.000000000000000 ] # b - [ -6.252380790000000, 0.000000000000000, 9.108069140000000 ] # c points: - symbol: P # 1 coordinates: [ 0.367305350000000, 0.390887020000000, 0.931547820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.632694650000000, 0.890887020000000, 0.568452180000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.632694650000000, 0.609112980000000, 0.068452180000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.367305350000000, 0.109112980000000, 0.431547820000000 ] mass: 30.973762 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.121216540000000, 0.502177680000000, 0.731651600000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.878783460000000, 0.002177680000000, 0.768348400000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.878783460000000, 0.497822320000000, 0.268348400000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.121216540000000, 0.997822320000000, 0.231651600000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.208845670000000, 0.309148860000000, 0.037165720000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.791154330000000, 0.809148860000000, 0.462834280000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.791154330000000, 0.690851140000000, 0.962834280000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.208845670000000, 0.190851140000000, 0.537165720000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.593757810000000, 0.194168080000000, 0.940324020000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.406242190000000, 0.694168080000000, 0.559675980000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.406242190000000, 0.805831920000000, 0.059675980000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.593757810000000, 0.305831920000000, 0.440324020000000 ] mass: 32.065000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.719174940000000, 0.374345150000000, 0.757370400000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.280825060000000, 0.874345150000000, 0.742629600000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.280825060000000, 0.625654850000000, 0.242629600000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.719174940000000, 0.125654850000000, 0.257370400000000 ] mass: 118.710000 reduced_to: 20supercell: lattice: - [ 12.953929440000000, 0.000000000000000, -0.016218920000000 ] # a - [ 0.000000000000000, 14.796885359999999, 0.000000000000000 ] # b - [ -6.252380790000000, 0.000000000000000, 9.108069140000000 ] # c points: - symbol: P # 1 coordinates: [ 0.183652675000000, 0.195443510000000, 0.931547820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.683652675000000, 0.195443510000000, 0.931547820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.183652675000000, 0.695443510000000, 0.931547820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.683652675000000, 0.695443510000000, 0.931547820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.316347325000000, 0.445443510000000, 0.568452180000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.816347325000000, 0.445443510000000, 0.568452180000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.316347325000000, 0.945443510000000, 0.568452180000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.816347325000000, 0.945443510000000, 0.568452180000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.316347325000000, 0.304556490000000, 0.068452180000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.816347325000000, 0.304556490000000, 0.068452180000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.316347325000000, 0.804556490000000, 0.068452180000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.816347325000000, 0.804556490000000, 0.068452180000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.183652675000000, 0.054556490000000, 0.431547820000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.683652675000000, 0.054556490000000, 0.431547820000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.183652675000000, 0.554556490000000, 0.431547820000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.683652675000000, 0.554556490000000, 0.431547820000000 ] mass: 30.973762 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.060608270000000, 0.251088840000000, 0.731651600000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.560608270000000, 0.251088840000000, 0.731651600000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.060608270000000, 0.751088840000000, 0.731651600000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.560608270000000, 0.751088840000000, 0.731651600000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.439391730000000, 0.001088840000000, 0.768348400000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.939391730000000, 0.001088840000000, 0.768348400000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.439391730000000, 0.501088840000000, 0.768348400000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.939391730000000, 0.501088840000000, 0.768348400000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.439391730000000, 0.248911160000000, 0.268348400000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.939391730000000, 0.248911160000000, 0.268348400000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.439391730000000, 0.748911160000000, 0.268348400000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.939391730000000, 0.748911160000000, 0.268348400000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.060608270000000, 0.498911160000000, 0.231651600000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.560608270000000, 0.498911160000000, 0.231651600000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.060608270000000, 0.998911160000000, 0.231651600000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.560608270000000, 0.998911160000000, 0.231651600000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.104422835000000, 0.154574430000000, 0.037165720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.604422835000000, 0.154574430000000, 0.037165720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.104422835000000, 0.654574430000000, 0.037165720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.604422835000000, 0.654574430000000, 0.037165720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.395577165000000, 0.404574430000000, 0.462834280000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.895577165000000, 0.404574430000000, 0.462834280000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.395577165000000, 0.904574430000000, 0.462834280000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.895577165000000, 0.904574430000000, 0.462834280000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.395577165000000, 0.345425570000000, 0.962834280000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.895577165000000, 0.345425570000000, 0.962834280000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.395577165000000, 0.845425570000000, 0.962834280000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.895577165000000, 0.845425570000000, 0.962834280000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.104422835000000, 0.095425570000000, 0.537165720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.604422835000000, 0.095425570000000, 0.537165720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.104422835000000, 0.595425570000000, 0.537165720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.604422835000000, 0.595425570000000, 0.537165720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.296878905000000, 0.097084040000000, 0.940324020000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.796878905000000, 0.097084040000000, 0.940324020000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.296878905000000, 0.597084040000000, 0.940324020000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.796878905000000, 0.597084040000000, 0.940324020000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.203121095000000, 0.347084040000000, 0.559675980000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.703121095000000, 0.347084040000000, 0.559675980000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.203121095000000, 0.847084040000000, 0.559675980000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.703121095000000, 0.847084040000000, 0.559675980000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.203121095000000, 0.402915960000000, 0.059675980000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.703121095000000, 0.402915960000000, 0.059675980000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.203121095000000, 0.902915960000000, 0.059675980000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.703121095000000, 0.902915960000000, 0.059675980000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.296878905000000, 0.152915960000000, 0.440324020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.796878905000000, 0.152915960000000, 0.440324020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.296878905000000, 0.652915960000000, 0.440324020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.796878905000000, 0.652915960000000, 0.440324020000000 ] mass: 32.065000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.359587470000000, 0.187172575000000, 0.757370400000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.859587470000000, 0.187172575000000, 0.757370400000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.359587470000000, 0.687172575000000, 0.757370400000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.859587470000000, 0.687172575000000, 0.757370400000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.140412530000000, 0.437172575000000, 0.742629600000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.640412530000000, 0.437172575000000, 0.742629600000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.140412530000000, 0.937172575000000, 0.742629600000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.640412530000000, 0.937172575000000, 0.742629600000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.140412530000000, 0.312827425000000, 0.242629600000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.640412530000000, 0.312827425000000, 0.242629600000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.140412530000000, 0.812827425000000, 0.242629600000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.640412530000000, 0.812827425000000, 0.242629600000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.359587470000000, 0.062827425000000, 0.257370400000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.859587470000000, 0.062827425000000, 0.257370400000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 79 coordinates: [ 0.359587470000000, 0.562827425000000, 0.257370400000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 80 coordinates: [ 0.859587470000000, 0.562827425000000, 0.257370400000000 ] mass: 118.710000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.395979460000000, -0.793420660000000, 0.150204160000000 ] - [ -1.264039260000000, 1.772092720000000, -0.921041820000000 ] - [ -0.618275990000000, -0.275676500000000, 2.020972460000000 ]- # 2 (P) - [ 2.395979460000000, 0.793420660000000, 0.150204160000000 ] - [ 1.264039260000000, 1.772092720000000, 0.921041820000000 ] - [ -0.618275990000000, 0.275676500000000, 2.020972460000000 ]- # 3 (P) - [ 2.395979460000000, -0.793420660000000, 0.150204160000000 ] - [ -1.264039260000000, 1.772092720000000, -0.921041820000000 ] - [ -0.618275990000000, -0.275676500000000, 2.020972460000000 ]- # 4 (P) - [ 2.395979460000000, 0.793420660000000, 0.150204160000000 ] - [ 1.264039260000000, 1.772092720000000, 0.921041820000000 ] - [ -0.618275990000000, 0.275676500000000, 2.020972460000000 ]- # 5 (S) - [ -2.208898160000000, -0.577387820000000, -0.290549290000000 ] - [ -0.755383520000000, -2.077236490000000, 0.692123500000000 ] - [ -0.204992230000000, 0.603315680000000, -1.792480870000000 ]- # 6 (S) - [ -2.208898160000000, 0.577387820000000, -0.290549290000000 ] - [ 0.755383520000000, -2.077236490000000, -0.692123500000000 ] - [ -0.204992230000000, -0.603315680000000, -1.792480870000000 ]- # 7 (S) - [ -2.208898160000000, -0.577387820000000, -0.290549290000000 ] - [ -0.755383520000000, -2.077236490000000, 0.692123500000000 ] - [ -0.204992230000000, 0.603315680000000, -1.792480870000000 ]- # 8 (S) - [ -2.208898160000000, 0.577387820000000, -0.290549290000000 ] - [ 0.755383520000000, -2.077236490000000, -0.692123500000000 ] - [ -0.204992230000000, -0.603315680000000, -1.792480870000000 ]- # 9 (S) - [ -2.610303450000000, 0.501272530000000, -0.484987290000000 ] - [ 0.422947550000000, -1.285068650000000, -0.108306740000000 ] - [ -0.303415860000000, 0.082957380000000, -3.092443260000000 ]- # 10 (S) - [ -2.610303450000000, -0.501272530000000, -0.484987290000000 ] - [ -0.422947550000000, -1.285068650000000, 0.108306740000000 ] - [ -0.303415860000000, -0.082957380000000, -3.092443260000000 ]- # 11 (S) - [ -2.610303450000000, 0.501272530000000, -0.484987290000000 ] - [ 0.422947550000000, -1.285068650000000, -0.108306740000000 ] - [ -0.303415860000000, 0.082957380000000, -3.092443260000000 ]- # 12 (S) - [ -2.610303450000000, -0.501272530000000, -0.484987290000000 ] - [ -0.422947550000000, -1.285068650000000, 0.108306740000000 ] - [ -0.303415860000000, -0.082957380000000, -3.092443260000000 ]- # 13 (S) - [ -2.108607410000000, 0.039036110000000, 0.900926990000000 ] - [ 0.654993500000000, -2.617840280000000, -0.007791210000000 ] - [ 1.107505820000000, -0.270995780000000, -2.000203800000000 ]- # 14 (S) - [ -2.108607410000000, -0.039036110000000, 0.900926990000000 ] - [ -0.654993500000000, -2.617840280000000, 0.007791210000000 ] - [ 1.107505820000000, 0.270995780000000, -2.000203800000000 ]- # 15 (S) - [ -2.108607410000000, 0.039036110000000, 0.900926990000000 ] - [ 0.654993500000000, -2.617840280000000, -0.007791210000000 ] - [ 1.107505820000000, -0.270995780000000, -2.000203800000000 ]- # 16 (S) - [ -2.108607410000000, -0.039036110000000, 0.900926990000000 ] - [ -0.654993500000000, -2.617840280000000, 0.007791210000000 ] - [ 1.107505820000000, 0.270995780000000, -2.000203800000000 ]- # 17 (Sn) - [ 4.531829550000000, 0.042624510000000, -0.275594580000000 ] - [ 0.327021380000000, 4.208052710000000, 0.279626960000000 ] - [ 0.019178260000000, 0.634196620000000, 4.864155460000000 ]- # 18 (Sn) - [ 4.531829550000000, -0.042624510000000, -0.275594580000000 ] - [ -0.327021380000000, 4.208052710000000, -0.279626960000000 ] - [ 0.019178260000000, -0.634196620000000, 4.864155460000000 ]- # 19 (Sn) - [ 4.531829550000000, 0.042624510000000, -0.275594580000000 ] - [ 0.327021380000000, 4.208052710000000, 0.279626960000000 ] - [ 0.019178260000000, 0.634196620000000, 4.864155460000000 ]- # 20 (Sn) - [ 4.531829550000000, -0.042624510000000, -0.275594580000000 ] - [ -0.327021380000000, 4.208052710000000, -0.279626960000000 ] - [ 0.019178260000000, -0.634196620000000, 4.864155460000000 ]dielectric_constant: - [ 10.218421060000001, 0.000000000000000, 0.382585490000000 ] - 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