# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da92206c-0d94-45d6-a694-e56b62fe60c8/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 SrTe3O8 / P4_2/m (84) / materials id 3252](https://mdr.nims.go.jp/datasets/21b4f4ba-6e9f-44cc-9bfa-7abec0988ea2) ## 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: "P4_2/m" number: 84 Hall_symbol: "-P 4c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.839804300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.839804300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.788369050000000 ] # c points: - symbol: O # 1 coordinates: [ 0.321178930000000, 0.954248370000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.045751630000000, 0.321178930000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.954248370000000, 0.678821070000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.678821070000000, 0.045751630000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.882064620000000, 0.757769760000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.242230240000000, 0.882064620000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.757769760000000, 0.117935380000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.117935380000000, 0.242230240000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.410823100000000, 0.190480990000000, 0.306077780000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.809519010000000, 0.410823100000000, 0.806077780000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.190480990000000, 0.589176900000000, 0.806077780000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.589176900000000, 0.809519010000000, 0.306077780000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.589176900000000, 0.809519010000000, 0.693922220000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.190480990000000, 0.589176900000000, 0.193922220000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.809519010000000, 0.410823100000000, 0.193922220000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.410823100000000, 0.190480990000000, 0.693922220000000 ] mass: 15.999400 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Te # 19 coordinates: [ 0.562700920000000, 0.780367900000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.219632100000000, 0.562700920000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.780367900000000, 0.437299080000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.437299080000000, 0.219632100000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.146203013440019, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.146203013440019, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.147310788885292 ] # c*unit_cell: lattice: - [ 6.839804300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.839804300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.788369050000000 ] # c points: - symbol: O # 1 coordinates: [ 0.321178930000000, 0.954248370000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.045751630000000, 0.321178930000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.954248370000000, 0.678821070000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.678821070000000, 0.045751630000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.882064620000000, 0.757769760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.242230240000000, 0.882064620000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.757769760000000, 0.117935380000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.117935380000000, 0.242230240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.410823100000000, 0.190480990000000, 0.306077780000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.809519010000000, 0.410823100000000, 0.806077780000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.190480990000000, 0.589176900000000, 0.806077780000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.589176900000000, 0.809519010000000, 0.306077780000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.589176900000000, 0.809519010000000, 0.693922220000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.190480990000000, 0.589176900000000, 0.193922220000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.809519010000000, 0.410823100000000, 0.193922220000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.410823100000000, 0.190480990000000, 0.693922220000000 ] mass: 15.999400 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.562700920000000, 0.780367900000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.219632100000000, 0.562700920000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.780367900000000, 0.437299080000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.437299080000000, 0.219632100000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 24supercell: lattice: - [ 6.839804300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.839804300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.576738100000000 ] # c points: - symbol: O # 1 coordinates: [ 0.321178930000000, 0.954248370000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.321178930000000, 0.954248370000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.045751630000000, 0.321178930000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.045751630000000, 0.321178930000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.954248370000000, 0.678821070000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.954248370000000, 0.678821070000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.678821070000000, 0.045751630000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.678821070000000, 0.045751630000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.882064620000000, 0.757769760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.882064620000000, 0.757769760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.242230240000000, 0.882064620000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.242230240000000, 0.882064620000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.757769760000000, 0.117935380000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.757769760000000, 0.117935380000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.117935380000000, 0.242230240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.117935380000000, 0.242230240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.410823100000000, 0.190480990000000, 0.153038890000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.410823100000000, 0.190480990000000, 0.653038890000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.809519010000000, 0.410823100000000, 0.403038890000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.809519010000000, 0.410823100000000, 0.903038890000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.190480990000000, 0.589176900000000, 0.403038890000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.190480990000000, 0.589176900000000, 0.903038890000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.589176900000000, 0.809519010000000, 0.153038890000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.589176900000000, 0.809519010000000, 0.653038890000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.589176900000000, 0.809519010000000, 0.346961110000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.589176900000000, 0.809519010000000, 0.846961110000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.190480990000000, 0.589176900000000, 0.096961110000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.190480990000000, 0.589176900000000, 0.596961110000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.809519010000000, 0.410823100000000, 0.096961110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.809519010000000, 0.410823100000000, 0.596961110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.410823100000000, 0.190480990000000, 0.346961110000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.410823100000000, 0.190480990000000, 0.846961110000000 ] mass: 15.999400 reduced_to: 31 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Te # 37 coordinates: [ 0.562700920000000, 0.780367900000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.562700920000000, 0.780367900000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.219632100000000, 0.562700920000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 40 coordinates: [ 0.219632100000000, 0.562700920000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 41 coordinates: [ 0.780367900000000, 0.437299080000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.780367900000000, 0.437299080000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.437299080000000, 0.219632100000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.437299080000000, 0.219632100000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 47born_effective_charge:- # 1 (O) - [ -2.172778330000000, 0.861330020000000, 0.000000000000000 ] - [ 0.467137490000000, -2.388207110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.449298560000000 ]- # 2 (O) - [ -2.388207110000000, -0.467137490000000, 0.000000000000000 ] - [ -0.861330020000000, -2.172778330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.449298560000000 ]- # 3 (O) - [ -2.388207110000000, -0.467137490000000, 0.000000000000000 ] - [ -0.861330020000000, -2.172778330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.449298560000000 ]- # 4 (O) - [ -2.172778330000000, 0.861330020000000, 0.000000000000000 ] - [ 0.467137490000000, -2.388207110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.449298560000000 ]- # 5 (O) - [ -3.232381830000000, 0.672537070000000, 0.000000000000000 ] - [ 0.902186420000000, -2.364507050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.663670960000000 ]- # 6 (O) - [ -2.364507050000000, -0.902186420000000, 0.000000000000000 ] - [ -0.672537070000000, -3.232381830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.663670960000000 ]- # 7 (O) - [ -2.364507050000000, -0.902186420000000, 0.000000000000000 ] - [ -0.672537070000000, -3.232381830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.663670960000000 ]- # 8 (O) - [ -3.232381830000000, 0.672537070000000, 0.000000000000000 ] - [ 0.902186420000000, -2.364507050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.663670960000000 ]- # 9 (O) - [ -1.418703730000000, 0.125336250000000, -0.182866320000000 ] - [ 0.051023270000000, -1.741708340000000, 0.324639110000000 ] - [ -0.312217430000000, 0.969874130000000, -3.999409710000000 ]- # 10 (O) - [ -1.741708340000000, -0.051023270000000, -0.324639110000000 ] - [ -0.125336250000000, -1.418703730000000, -0.182866320000000 ] - [ -0.969874130000000, -0.312217430000000, -3.999409710000000 ]- # 11 (O) - [ -1.741708340000000, -0.051023270000000, 0.324639110000000 ] - [ -0.125336250000000, -1.418703730000000, 0.182866320000000 ] - [ 0.969874130000000, 0.312217430000000, -3.999409710000000 ]- # 12 (O) - [ -1.418703730000000, 0.125336250000000, 0.182866320000000 ] - [ 0.051023270000000, -1.741708340000000, -0.324639110000000 ] - [ 0.312217430000000, -0.969874130000000, -3.999409710000000 ]- # 13 (O) - [ -1.418703730000000, 0.125336250000000, -0.182866320000000 ] - [ 0.051023270000000, -1.741708340000000, 0.324639110000000 ] - [ -0.312217430000000, 0.969874130000000, -3.999409710000000 ]- # 14 (O) - [ -1.741708340000000, -0.051023270000000, -0.324639110000000 ] - [ -0.125336250000000, -1.418703730000000, -0.182866320000000 ] - [ -0.969874130000000, -0.312217430000000, -3.999409710000000 ]- # 15 (O) - [ -1.741708340000000, -0.051023270000000, 0.324639110000000 ] - [ -0.125336250000000, -1.418703730000000, 0.182866320000000 ] - [ 0.969874130000000, 0.312217430000000, -3.999409710000000 ]- # 16 (O) - [ -1.418703730000000, 0.125336250000000, 0.182866320000000 ] - [ 0.051023270000000, -1.741708340000000, -0.324639110000000 ] - [ 0.312217430000000, -0.969874130000000, -3.999409710000000 ]- # 17 (Sr) - [ 2.819348830000000, 0.146137240000000, 0.000000000000000 ] - [ -0.146137240000000, 2.819348830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.501145270000000 ]- # 18 (Sr) - [ 2.819348830000000, 0.146137240000000, 0.000000000000000 ] - [ -0.146137240000000, 2.819348830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.501145270000000 ]- # 19 (Te) - [ 4.715857580000000, -0.955743320000000, 0.000000000000000 ] - [ -1.101158750000000, 3.555115490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.500329540000000 ]- # 20 (Te) - [ 3.555115490000000, 1.101158750000000, 0.000000000000000 ] - [ 0.955743320000000, 4.715857580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.500329540000000 ]- # 21 (Te) - [ 3.555115490000000, 1.101158750000000, 0.000000000000000 ] - [ 0.955743320000000, 4.715857580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.500329540000000 ]- # 22 (Te) - [ 4.715857580000000, -0.955743320000000, 0.000000000000000 ] - [ -1.101158750000000, 3.555115490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.500329540000000 ]- # 23 (Te) - [ 5.263156820000000, -1.675387890000000, 0.000000000000000 ] - [ -0.465944270000000, 5.513596280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.721773540000000 ]- # 24 (Te) - [ 5.513596280000000, 0.465944270000000, 0.000000000000000 ] - [ 1.675387890000000, 5.263156820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.721773540000000 ]dielectric_constant: - [ 4.797378680000000, -0.000000030000000, 0.000000000000000 ] - [ 0.000000030000000, 4.797378680000000, 0.000000000000000 ] - 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