# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d2dfea1-7d18-4cf1-a527-c7a6742005bb/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 Cs2SnTe4 / Pnma (62) / materials id 28877](https://mdr.nims.go.jp/datasets/50efaedf-e44f-4871-9d78-c0d118cf764d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.432580099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.803819250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.604991060000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.062958410000000, 0.250000000000000, 0.501056540000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.937041590000000, 0.750000000000000, 0.498943460000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.562958410000000, 0.250000000000000, 0.998943460000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.437041590000000, 0.750000000000000, 0.001056540000000 ] mass: 118.710000 - symbol: Te # 5 coordinates: [ 0.871807860000000, 0.750000000000000, 0.148900930000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.628192140000000, 0.250000000000000, 0.648900930000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.128192140000000, 0.250000000000000, 0.851099070000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.371807860000000, 0.750000000000000, 0.351099070000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.272188590000000, 0.750000000000000, 0.745662740000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.772188590000000, 0.750000000000000, 0.754337260000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.227811410000000, 0.250000000000000, 0.245662740000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.727811410000000, 0.250000000000000, 0.254337260000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.575698460000000, 0.569194480000000, 0.906225550000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.924301540000000, 0.430805520000000, 0.406225550000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.424301540000000, 0.069194480000000, 0.093774450000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.075698460000000, 0.930805520000000, 0.593774450000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.424301540000000, 0.430805520000000, 0.093774450000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.075698460000000, 0.569194480000000, 0.593774450000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.575698460000000, 0.930805520000000, 0.906225550000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.924301540000000, 0.069194480000000, 0.406225550000000 ] mass: 127.600000 - symbol: Cs # 21 coordinates: [ 0.856577440000000, 0.057109510000000, 0.895212940000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.643422560000000, 0.942890490000000, 0.395212940000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.143422560000000, 0.557109510000000, 0.104787060000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.356577440000000, 0.442890490000000, 0.604787060000000 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.143422560000000, 0.942890490000000, 0.104787060000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.356577440000000, 0.057109510000000, 0.604787060000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.856577440000000, 0.442890490000000, 0.895212940000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.643422560000000, 0.557109510000000, 0.395212940000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.080433827247170, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084718342328056, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131492593759867 ] # c*unit_cell: lattice: - [ 12.432580099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.803819250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.604991060000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.062958410000000, 0.250000000000000, 0.501056540000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.937041590000000, 0.750000000000000, 0.498943460000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.562958410000000, 0.250000000000000, 0.998943460000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.437041590000000, 0.750000000000000, 0.001056540000000 ] mass: 118.710000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.871807860000000, 0.750000000000000, 0.148900930000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.628192140000000, 0.250000000000000, 0.648900930000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.128192140000000, 0.250000000000000, 0.851099070000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.371807860000000, 0.750000000000000, 0.351099070000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.272188590000000, 0.750000000000000, 0.745662740000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.772188590000000, 0.750000000000000, 0.754337260000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.227811410000000, 0.250000000000000, 0.245662740000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.727811410000000, 0.250000000000000, 0.254337260000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.575698460000000, 0.569194480000000, 0.906225550000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.924301540000000, 0.430805520000000, 0.406225550000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.424301540000000, 0.069194480000000, 0.093774450000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.075698460000000, 0.930805520000000, 0.593774450000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.424301540000000, 0.430805520000000, 0.093774450000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.075698460000000, 0.569194480000000, 0.593774450000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.575698460000000, 0.930805520000000, 0.906225550000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.924301540000000, 0.069194480000000, 0.406225550000000 ] mass: 127.600000 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.856577440000000, 0.057109510000000, 0.895212940000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.643422560000000, 0.942890490000000, 0.395212940000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.143422560000000, 0.557109510000000, 0.104787060000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.356577440000000, 0.442890490000000, 0.604787060000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.143422560000000, 0.942890490000000, 0.104787060000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.356577440000000, 0.057109510000000, 0.604787060000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.856577440000000, 0.442890490000000, 0.895212940000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.643422560000000, 0.557109510000000, 0.395212940000000 ] mass: 132.905452 reduced_to: 28supercell: lattice: - [ 12.432580099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.607638500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.209982119999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.062958410000000, 0.125000000000000, 0.250528270000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.062958410000000, 0.625000000000000, 0.250528270000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.062958410000000, 0.125000000000000, 0.750528270000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.062958410000000, 0.625000000000000, 0.750528270000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.937041590000000, 0.375000000000000, 0.249471730000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.937041590000000, 0.875000000000000, 0.249471730000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 7 coordinates: [ 0.937041590000000, 0.375000000000000, 0.749471730000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 8 coordinates: [ 0.937041590000000, 0.875000000000000, 0.749471730000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 9 coordinates: [ 0.562958410000000, 0.125000000000000, 0.499471730000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.562958410000000, 0.625000000000000, 0.499471730000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.562958410000000, 0.125000000000000, 0.999471730000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.562958410000000, 0.625000000000000, 0.999471730000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 13 coordinates: [ 0.437041590000000, 0.375000000000000, 0.000528270000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.437041590000000, 0.875000000000000, 0.000528270000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 15 coordinates: [ 0.437041590000000, 0.375000000000000, 0.500528270000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 16 coordinates: [ 0.437041590000000, 0.875000000000000, 0.500528270000000 ] mass: 118.710000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.871807860000000, 0.375000000000000, 0.074450465000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.871807860000000, 0.875000000000000, 0.074450465000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.871807860000000, 0.375000000000000, 0.574450465000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.871807860000000, 0.875000000000000, 0.574450465000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.628192140000000, 0.125000000000000, 0.324450465000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.628192140000000, 0.625000000000000, 0.324450465000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.628192140000000, 0.125000000000000, 0.824450465000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.628192140000000, 0.625000000000000, 0.824450465000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.128192140000000, 0.125000000000000, 0.425549535000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.128192140000000, 0.625000000000000, 0.425549535000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.128192140000000, 0.125000000000000, 0.925549535000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.128192140000000, 0.625000000000000, 0.925549535000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.371807860000000, 0.375000000000000, 0.175549535000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.371807860000000, 0.875000000000000, 0.175549535000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.371807860000000, 0.375000000000000, 0.675549535000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.371807860000000, 0.875000000000000, 0.675549535000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.272188590000000, 0.375000000000000, 0.372831370000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.272188590000000, 0.875000000000000, 0.372831370000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.272188590000000, 0.375000000000000, 0.872831370000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.272188590000000, 0.875000000000000, 0.872831370000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.772188590000000, 0.375000000000000, 0.377168630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.772188590000000, 0.875000000000000, 0.377168630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.772188590000000, 0.375000000000000, 0.877168630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.772188590000000, 0.875000000000000, 0.877168630000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.227811410000000, 0.125000000000000, 0.122831370000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.227811410000000, 0.625000000000000, 0.122831370000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.227811410000000, 0.125000000000000, 0.622831370000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.227811410000000, 0.625000000000000, 0.622831370000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.727811410000000, 0.125000000000000, 0.127168630000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.727811410000000, 0.625000000000000, 0.127168630000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.727811410000000, 0.125000000000000, 0.627168630000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.727811410000000, 0.625000000000000, 0.627168630000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.575698460000000, 0.284597240000000, 0.453112775000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.575698460000000, 0.784597240000000, 0.453112775000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.575698460000000, 0.284597240000000, 0.953112775000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.575698460000000, 0.784597240000000, 0.953112775000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.924301540000000, 0.215402760000000, 0.203112775000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.924301540000000, 0.715402760000000, 0.203112775000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.924301540000000, 0.215402760000000, 0.703112775000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.924301540000000, 0.715402760000000, 0.703112775000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.424301540000000, 0.034597240000000, 0.046887225000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.424301540000000, 0.534597240000000, 0.046887225000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.424301540000000, 0.034597240000000, 0.546887225000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.424301540000000, 0.534597240000000, 0.546887225000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.075698460000000, 0.465402760000000, 0.296887225000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.075698460000000, 0.965402760000000, 0.296887225000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.075698460000000, 0.465402760000000, 0.796887225000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.075698460000000, 0.965402760000000, 0.796887225000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.424301540000000, 0.215402760000000, 0.046887225000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.424301540000000, 0.715402760000000, 0.046887225000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.424301540000000, 0.215402760000000, 0.546887225000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.424301540000000, 0.715402760000000, 0.546887225000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.075698460000000, 0.284597240000000, 0.296887225000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.075698460000000, 0.784597240000000, 0.296887225000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.075698460000000, 0.284597240000000, 0.796887225000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.075698460000000, 0.784597240000000, 0.796887225000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.575698460000000, 0.465402760000000, 0.453112775000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.575698460000000, 0.965402760000000, 0.453112775000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.575698460000000, 0.465402760000000, 0.953112775000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.575698460000000, 0.965402760000000, 0.953112775000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.924301540000000, 0.034597240000000, 0.203112775000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.924301540000000, 0.534597240000000, 0.203112775000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.924301540000000, 0.034597240000000, 0.703112775000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.924301540000000, 0.534597240000000, 0.703112775000000 ] mass: 127.600000 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.856577440000000, 0.028554755000000, 0.447606470000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.856577440000000, 0.528554755000000, 0.447606470000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.856577440000000, 0.028554755000000, 0.947606470000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.856577440000000, 0.528554755000000, 0.947606470000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.643422560000000, 0.471445245000000, 0.197606470000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.643422560000000, 0.971445245000000, 0.197606470000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.643422560000000, 0.471445245000000, 0.697606470000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.643422560000000, 0.971445245000000, 0.697606470000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.143422560000000, 0.278554755000000, 0.052393530000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.143422560000000, 0.778554755000000, 0.052393530000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.143422560000000, 0.278554755000000, 0.552393530000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.143422560000000, 0.778554755000000, 0.552393530000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.356577440000000, 0.221445245000000, 0.302393530000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.356577440000000, 0.721445245000000, 0.302393530000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.356577440000000, 0.221445245000000, 0.802393530000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.356577440000000, 0.721445245000000, 0.802393530000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.143422560000000, 0.471445245000000, 0.052393530000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.143422560000000, 0.971445245000000, 0.052393530000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.143422560000000, 0.471445245000000, 0.552393530000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.143422560000000, 0.971445245000000, 0.552393530000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.356577440000000, 0.028554755000000, 0.302393530000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.356577440000000, 0.528554755000000, 0.302393530000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.356577440000000, 0.028554755000000, 0.802393530000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.356577440000000, 0.528554755000000, 0.802393530000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.856577440000000, 0.221445245000000, 0.447606470000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.856577440000000, 0.721445245000000, 0.447606470000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.856577440000000, 0.221445245000000, 0.947606470000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.856577440000000, 0.721445245000000, 0.947606470000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.643422560000000, 0.278554755000000, 0.197606470000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.643422560000000, 0.778554755000000, 0.197606470000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.643422560000000, 0.278554755000000, 0.697606470000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.643422560000000, 0.778554755000000, 0.697606470000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Sn) - [ 3.242692260000000, 0.000000000000000, -1.381973260000000 ] - [ 0.000000000000000, 2.794702150000000, 0.000000000000000 ] - [ -3.310456490000000, 0.000000000000000, 2.264475000000000 ]- # 2 (Sn) - [ 3.242692260000000, 0.000000000000000, -1.381973260000000 ] - [ 0.000000000000000, 2.794702150000000, 0.000000000000000 ] - [ -3.310456490000000, 0.000000000000000, 2.264475000000000 ]- # 3 (Sn) - [ 3.242692260000000, 0.000000000000000, 1.381973260000000 ] - [ 0.000000000000000, 2.794702150000000, 0.000000000000000 ] - [ 3.310456490000000, 0.000000000000000, 2.264475000000000 ]- # 4 (Sn) - [ 3.242692260000000, 0.000000000000000, 1.381973260000000 ] - [ 0.000000000000000, 2.794702150000000, 0.000000000000000 ] - [ 3.310456490000000, 0.000000000000000, 2.264475000000000 ]- # 5 (Te) - [ -1.387272350000000, 0.000000000000000, 1.232940370000000 ] - [ 0.000000000000000, -2.367635940000000, 0.000000000000000 ] - [ 3.146345290000000, 0.000000000000000, 2.355890590000000 ]- # 6 (Te) - [ -1.387272350000000, 0.000000000000000, -1.232940370000000 ] - [ 0.000000000000000, -2.367635940000000, 0.000000000000000 ] - [ -3.146345290000000, 0.000000000000000, 2.355890590000000 ]- # 7 (Te) - [ -1.387272350000000, 0.000000000000000, 1.232940370000000 ] - [ 0.000000000000000, -2.367635940000000, 0.000000000000000 ] - [ 3.146345290000000, 0.000000000000000, 2.355890590000000 ]- # 8 (Te) - [ -1.387272350000000, 0.000000000000000, -1.232940370000000 ] - [ 0.000000000000000, -2.367635940000000, 0.000000000000000 ] - [ -3.146345290000000, 0.000000000000000, 2.355890590000000 ]- # 9 (Te) - [ -2.781090190000000, 0.000000000000000, -1.208807460000000 ] - [ 0.000000000000000, -1.239550330000000, 0.000000000000000 ] - [ -1.430451990000000, 0.000000000000000, -5.102565270000000 ]- # 10 (Te) - [ -2.781090190000000, 0.000000000000000, 1.208807460000000 ] - [ 0.000000000000000, -1.239550330000000, 0.000000000000000 ] - [ 1.430451990000000, 0.000000000000000, -5.102565270000000 ]- # 11 (Te) - [ -2.781090190000000, 0.000000000000000, 1.208807460000000 ] - [ 0.000000000000000, -1.239550330000000, 0.000000000000000 ] - [ 1.430451990000000, 0.000000000000000, -5.102565270000000 ]- # 12 (Te) - [ -2.781090190000000, 0.000000000000000, -1.208807460000000 ] - [ 0.000000000000000, -1.239550330000000, 0.000000000000000 ] - [ -1.430451990000000, 0.000000000000000, -5.102565270000000 ]- # 13 (Te) - [ -0.891165640000000, 1.375416210000000, -0.362190450000000 ] - [ 2.258183820000000, -0.995591260000000, -0.404796830000000 ] - [ -0.561341840000000, -0.263097440000000, -1.195555450000000 ]- # 14 (Te) - [ -0.891165640000000, 1.375416210000000, 0.362190450000000 ] - [ 2.258183820000000, -0.995591260000000, 0.404796830000000 ] - [ 0.561341840000000, 0.263097440000000, -1.195555450000000 ]- # 15 (Te) - [ -0.891165640000000, -1.375416210000000, -0.362190450000000 ] - [ -2.258183820000000, -0.995591260000000, 0.404796830000000 ] - [ -0.561341840000000, 0.263097440000000, -1.195555450000000 ]- # 16 (Te) - [ -0.891165640000000, -1.375416210000000, 0.362190450000000 ] - [ -2.258183820000000, -0.995591260000000, -0.404796830000000 ] - [ 0.561341840000000, -0.263097440000000, -1.195555450000000 ]- # 17 (Te) - [ -0.891165640000000, 1.375416210000000, -0.362190450000000 ] - [ 2.258183820000000, -0.995591260000000, -0.404796830000000 ] - [ -0.561341840000000, -0.263097440000000, -1.195555450000000 ]- # 18 (Te) - [ -0.891165640000000, 1.375416210000000, 0.362190450000000 ] - [ 2.258183820000000, -0.995591260000000, 0.404796830000000 ] - [ 0.561341840000000, 0.263097440000000, -1.195555450000000 ]- # 19 (Te) - [ -0.891165640000000, -1.375416210000000, -0.362190450000000 ] - [ -2.258183820000000, -0.995591260000000, 0.404796830000000 ] - [ -0.561341840000000, 0.263097440000000, -1.195555450000000 ]- # 20 (Te) - [ -0.891165640000000, -1.375416210000000, 0.362190450000000 ] - [ -2.258183820000000, -0.995591260000000, -0.404796830000000 ] - [ 0.561341840000000, -0.263097440000000, -1.195555450000000 ]- # 21 (Cs) - [ 1.354000770000000, 0.241952150000000, 0.062319070000000 ] - [ 0.035226070000000, 1.401833320000000, -0.081188660000000 ] - [ -0.562011850000000, -0.130484150000000, 1.436655290000000 ]- # 22 (Cs) - [ 1.354000770000000, 0.241952150000000, -0.062319070000000 ] - [ 0.035226070000000, 1.401833320000000, 0.081188660000000 ] - [ 0.562011850000000, 0.130484150000000, 1.436655290000000 ]- # 23 (Cs) - [ 1.354000770000000, -0.241952150000000, 0.062319070000000 ] - [ -0.035226070000000, 1.401833320000000, 0.081188660000000 ] - [ -0.562011850000000, 0.130484150000000, 1.436655290000000 ]- # 24 (Cs) - [ 1.354000770000000, -0.241952150000000, -0.062319070000000 ] - [ -0.035226070000000, 1.401833320000000, -0.081188660000000 ] - [ 0.562011850000000, -0.130484150000000, 1.436655290000000 ]- # 25 (Cs) - [ 1.354000770000000, 0.241952150000000, 0.062319070000000 ] - [ 0.035226070000000, 1.401833320000000, -0.081188660000000 ] - [ -0.562011850000000, -0.130484150000000, 1.436655290000000 ]- # 26 (Cs) - [ 1.354000770000000, 0.241952150000000, -0.062319070000000 ] - [ 0.035226070000000, 1.401833320000000, 0.081188660000000 ] - [ 0.562011850000000, 0.130484150000000, 1.436655290000000 ]- # 27 (Cs) - [ 1.354000770000000, -0.241952150000000, 0.062319070000000 ] - [ -0.035226070000000, 1.401833320000000, 0.081188660000000 ] - [ -0.562011850000000, 0.130484150000000, 1.436655290000000 ]- # 28 (Cs) - [ 1.354000770000000, -0.241952150000000, -0.062319070000000 ] - [ -0.035226070000000, 1.401833320000000, -0.081188660000000 ] - [ 0.562011850000000, -0.130484150000000, 1.436655290000000 ]dielectric_constant: - [ 10.342052860000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.485915450000000, 0.000000000000000 ] - 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