# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9960a98-42ba-4a9d-a86b-81c0c7f7af04/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 CsSO2F / Pnma (62) / materials id 6368](https://mdr.nims.go.jp/datasets/2c07a23a-2a30-492c-bdfd-25d544348d84) ## 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: - [ 7.888290230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.640645830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.935125400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.905986410000000, 0.066352320000000, 0.765708440000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.094013590000000, 0.566352320000000, 0.234291560000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.594013590000000, 0.933647680000000, 0.265708440000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.405986410000000, 0.433647680000000, 0.734291560000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.905986410000000, 0.433647680000000, 0.765708440000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.094013590000000, 0.933647680000000, 0.234291560000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.405986410000000, 0.066352320000000, 0.734291560000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.594013590000000, 0.566352320000000, 0.265708440000000 ] mass: 15.999400 - symbol: F # 9 coordinates: [ 0.255035110000000, 0.250000000000000, 0.506207450000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.744964890000000, 0.750000000000000, 0.493792550000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.244964890000000, 0.750000000000000, 0.006207450000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.755035110000000, 0.250000000000000, 0.993792550000000 ] mass: 18.998403 - symbol: S # 13 coordinates: [ 0.061340230000000, 0.750000000000000, 0.134372560000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.938659770000000, 0.250000000000000, 0.865627440000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.561340230000000, 0.750000000000000, 0.365627440000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.438659770000000, 0.250000000000000, 0.634372560000000 ] mass: 32.065000 - symbol: Cs # 17 coordinates: [ 0.645019800000000, 0.750000000000000, 0.888673760000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.354980200000000, 0.250000000000000, 0.111326240000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.145019800000000, 0.750000000000000, 0.611326240000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.854980200000000, 0.250000000000000, 0.388673760000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.126770183505279, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.150587762937509, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.126021952973799 ] # c*unit_cell: lattice: - [ 7.888290230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.640645830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.935125400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.905986410000000, 0.066352320000000, 0.765708440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.094013590000000, 0.566352320000000, 0.234291560000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.594013590000000, 0.933647680000000, 0.265708440000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.405986410000000, 0.433647680000000, 0.734291560000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.905986410000000, 0.433647680000000, 0.765708440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.094013590000000, 0.933647680000000, 0.234291560000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.405986410000000, 0.066352320000000, 0.734291560000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.594013590000000, 0.566352320000000, 0.265708440000000 ] mass: 15.999400 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.255035110000000, 0.250000000000000, 0.506207450000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.744964890000000, 0.750000000000000, 0.493792550000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.244964890000000, 0.750000000000000, 0.006207450000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.755035110000000, 0.250000000000000, 0.993792550000000 ] mass: 18.998403 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.061340230000000, 0.750000000000000, 0.134372560000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.938659770000000, 0.250000000000000, 0.865627440000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.561340230000000, 0.750000000000000, 0.365627440000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.438659770000000, 0.250000000000000, 0.634372560000000 ] mass: 32.065000 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.645019800000000, 0.750000000000000, 0.888673760000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.354980200000000, 0.250000000000000, 0.111326240000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.145019800000000, 0.750000000000000, 0.611326240000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.854980200000000, 0.250000000000000, 0.388673760000000 ] mass: 132.905452 reduced_to: 20supercell: lattice: - [ 7.888290230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.281291660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.870250800000001 ] # c points: - symbol: O # 1 coordinates: [ 0.905986410000000, 0.033176160000000, 0.382854220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.905986410000000, 0.533176160000000, 0.382854220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.905986410000000, 0.033176160000000, 0.882854220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.905986410000000, 0.533176160000000, 0.882854220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.094013590000000, 0.283176160000000, 0.117145780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.094013590000000, 0.783176160000000, 0.117145780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.094013590000000, 0.283176160000000, 0.617145780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.094013590000000, 0.783176160000000, 0.617145780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.594013590000000, 0.466823840000000, 0.132854220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.594013590000000, 0.966823840000000, 0.132854220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.594013590000000, 0.466823840000000, 0.632854220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.594013590000000, 0.966823840000000, 0.632854220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.405986410000000, 0.216823840000000, 0.367145780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.405986410000000, 0.716823840000000, 0.367145780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.405986410000000, 0.216823840000000, 0.867145780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.405986410000000, 0.716823840000000, 0.867145780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.905986410000000, 0.216823840000000, 0.382854220000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.905986410000000, 0.716823840000000, 0.382854220000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.905986410000000, 0.216823840000000, 0.882854220000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.905986410000000, 0.716823840000000, 0.882854220000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.094013590000000, 0.466823840000000, 0.117145780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.094013590000000, 0.966823840000000, 0.117145780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.094013590000000, 0.466823840000000, 0.617145780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.094013590000000, 0.966823840000000, 0.617145780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.405986410000000, 0.033176160000000, 0.367145780000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.405986410000000, 0.533176160000000, 0.367145780000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.405986410000000, 0.033176160000000, 0.867145780000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.405986410000000, 0.533176160000000, 0.867145780000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.594013590000000, 0.283176160000000, 0.132854220000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.594013590000000, 0.783176160000000, 0.132854220000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.594013590000000, 0.283176160000000, 0.632854220000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.594013590000000, 0.783176160000000, 0.632854220000000 ] mass: 15.999400 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.255035110000000, 0.125000000000000, 0.253103725000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.255035110000000, 0.625000000000000, 0.253103725000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.255035110000000, 0.125000000000000, 0.753103725000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.255035110000000, 0.625000000000000, 0.753103725000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.744964890000000, 0.375000000000000, 0.246896275000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.744964890000000, 0.875000000000000, 0.246896275000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.744964890000000, 0.375000000000000, 0.746896275000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.744964890000000, 0.875000000000000, 0.746896275000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.244964890000000, 0.375000000000000, 0.003103725000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.244964890000000, 0.875000000000000, 0.003103725000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.244964890000000, 0.375000000000000, 0.503103725000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.244964890000000, 0.875000000000000, 0.503103725000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.755035110000000, 0.125000000000000, 0.496896275000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.755035110000000, 0.625000000000000, 0.496896275000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.755035110000000, 0.125000000000000, 0.996896275000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.755035110000000, 0.625000000000000, 0.996896275000000 ] mass: 18.998403 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.061340230000000, 0.375000000000000, 0.067186280000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.061340230000000, 0.875000000000000, 0.067186280000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.061340230000000, 0.375000000000000, 0.567186280000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.061340230000000, 0.875000000000000, 0.567186280000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.938659770000000, 0.125000000000000, 0.432813720000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.938659770000000, 0.625000000000000, 0.432813720000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.938659770000000, 0.125000000000000, 0.932813720000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.938659770000000, 0.625000000000000, 0.932813720000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.561340230000000, 0.375000000000000, 0.182813720000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.561340230000000, 0.875000000000000, 0.182813720000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.561340230000000, 0.375000000000000, 0.682813720000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.561340230000000, 0.875000000000000, 0.682813720000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.438659770000000, 0.125000000000000, 0.317186280000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.438659770000000, 0.625000000000000, 0.317186280000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.438659770000000, 0.125000000000000, 0.817186280000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.438659770000000, 0.625000000000000, 0.817186280000000 ] mass: 32.065000 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.645019800000000, 0.375000000000000, 0.444336880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.645019800000000, 0.875000000000000, 0.444336880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.645019800000000, 0.375000000000000, 0.944336880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.645019800000000, 0.875000000000000, 0.944336880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.354980200000000, 0.125000000000000, 0.055663120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.354980200000000, 0.625000000000000, 0.055663120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.354980200000000, 0.125000000000000, 0.555663120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.354980200000000, 0.625000000000000, 0.555663120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.145019800000000, 0.375000000000000, 0.305663120000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.145019800000000, 0.875000000000000, 0.305663120000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.145019800000000, 0.375000000000000, 0.805663120000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.145019800000000, 0.875000000000000, 0.805663120000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.854980200000000, 0.125000000000000, 0.194336880000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.854980200000000, 0.625000000000000, 0.194336880000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.854980200000000, 0.125000000000000, 0.694336880000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 80 coordinates: [ 0.854980200000000, 0.625000000000000, 0.694336880000000 ] mass: 132.905452 reduced_to: 77born_effective_charge:- # 1 (O) - [ -0.722223130000000, 0.064699660000000, 0.022500140000000 ] - [ -0.334015660000000, -1.776974170000000, -0.637231290000000 ] - [ -0.165429250000000, -0.393056960000000, -1.116853960000000 ]- # 2 (O) - [ -0.722223130000000, -0.064699660000000, 0.022500140000000 ] - [ 0.334015660000000, -1.776974170000000, 0.637231290000000 ] - [ -0.165429250000000, 0.393056960000000, -1.116853960000000 ]- # 3 (O) - [ -0.722223130000000, 0.064699660000000, -0.022500140000000 ] - [ -0.334015660000000, -1.776974170000000, 0.637231290000000 ] - [ 0.165429250000000, 0.393056960000000, -1.116853960000000 ]- # 4 (O) - [ -0.722223130000000, -0.064699660000000, -0.022500140000000 ] - [ 0.334015660000000, -1.776974170000000, -0.637231290000000 ] - [ 0.165429250000000, -0.393056960000000, -1.116853960000000 ]- # 5 (O) - [ -0.722223130000000, -0.064699660000000, 0.022500140000000 ] - [ 0.334015660000000, -1.776974170000000, 0.637231290000000 ] - [ -0.165429250000000, 0.393056960000000, -1.116853960000000 ]- # 6 (O) - [ -0.722223130000000, 0.064699660000000, 0.022500140000000 ] - [ -0.334015660000000, -1.776974170000000, -0.637231290000000 ] - [ -0.165429250000000, -0.393056960000000, -1.116853960000000 ]- # 7 (O) - [ -0.722223130000000, 0.064699660000000, -0.022500140000000 ] - [ -0.334015660000000, -1.776974170000000, 0.637231290000000 ] - [ 0.165429250000000, 0.393056960000000, -1.116853960000000 ]- # 8 (O) - [ -0.722223130000000, -0.064699660000000, -0.022500140000000 ] - [ 0.334015660000000, -1.776974170000000, -0.637231290000000 ] - [ 0.165429250000000, -0.393056960000000, -1.116853960000000 ]- # 9 (F) - [ -1.444226330000000, 0.000000000000000, -0.541061190000000 ] - [ 0.000000000000000, -0.606885840000000, 0.000000000000000 ] - [ -0.894605530000000, 0.000000000000000, -1.148737650000000 ]- # 10 (F) - [ -1.444226330000000, 0.000000000000000, -0.541061190000000 ] - [ 0.000000000000000, -0.606885840000000, 0.000000000000000 ] - [ -0.894605530000000, 0.000000000000000, -1.148737650000000 ]- # 11 (F) - [ -1.444226330000000, 0.000000000000000, 0.541061190000000 ] - [ 0.000000000000000, -0.606885840000000, 0.000000000000000 ] - [ 0.894605530000000, 0.000000000000000, -1.148737650000000 ]- # 12 (F) - [ -1.444226330000000, 0.000000000000000, 0.541061190000000 ] - [ 0.000000000000000, -0.606885840000000, 0.000000000000000 ] - [ 0.894605530000000, 0.000000000000000, -1.148737650000000 ]- # 13 (S) - [ 1.576785290000000, 0.000000000000000, -0.532702000000000 ] - [ 0.000000000000000, 2.725085970000000, 0.000000000000000 ] - [ -0.493577340000000, 0.000000000000000, 2.012150160000000 ]- # 14 (S) - [ 1.576785290000000, 0.000000000000000, -0.532702000000000 ] - [ 0.000000000000000, 2.725085970000000, 0.000000000000000 ] - [ -0.493577340000000, 0.000000000000000, 2.012150160000000 ]- # 15 (S) - [ 1.576785290000000, 0.000000000000000, 0.532702000000000 ] - [ 0.000000000000000, 2.725085970000000, 0.000000000000000 ] - [ 0.493577340000000, 0.000000000000000, 2.012150160000000 ]- # 16 (S) - [ 1.576785290000000, 0.000000000000000, 0.532702000000000 ] - [ 0.000000000000000, 2.725085970000000, 0.000000000000000 ] - [ 0.493577340000000, 0.000000000000000, 2.012150160000000 ]- # 17 (Cs) - [ 1.311887300000000, 0.000000000000000, 0.039757040000000 ] - [ 0.000000000000000, 1.435748220000000, 0.000000000000000 ] - [ -0.000081330000000, 0.000000000000000, 1.370295410000000 ]- # 18 (Cs) - [ 1.311887300000000, 0.000000000000000, 0.039757040000000 ] - [ 0.000000000000000, 1.435748220000000, 0.000000000000000 ] - [ -0.000081330000000, 0.000000000000000, 1.370295410000000 ]- # 19 (Cs) - [ 1.311887300000000, 0.000000000000000, -0.039757040000000 ] - [ 0.000000000000000, 1.435748220000000, 0.000000000000000 ] - [ 0.000081330000000, 0.000000000000000, 1.370295410000000 ]- # 20 (Cs) - [ 1.311887300000000, 0.000000000000000, -0.039757040000000 ] - [ 0.000000000000000, 1.435748220000000, 0.000000000000000 ] - [ 0.000081330000000, 0.000000000000000, 1.370295410000000 ]dielectric_constant: - [ 2.319629480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.520258220000000, 0.000000000000000 ] - 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