# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d038de76-00bb-43e0-bdac-42a6f905cf6d/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 BaTeS3 / Pnma (62) / materials id 27499](https://mdr.nims.go.jp/datasets/2ee98817-3a9d-401a-a926-a92c38151285) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.152736620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.865437560000000, 0.000000000000000 ] # b - 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symbol: S # 10 coordinates: [ 0.361464930000000, 0.250000000000000, 0.940458290000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.138535070000000, 0.750000000000000, 0.440458290000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.861464930000000, 0.250000000000000, 0.559541710000000 ] mass: 32.065000 - symbol: Te # 13 coordinates: [ 0.031028630000000, 0.250000000000000, 0.747405670000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.968971370000000, 0.750000000000000, 0.252594330000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.531028630000000, 0.250000000000000, 0.752594330000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.468971370000000, 0.750000000000000, 0.247405670000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.754175830000000, 0.250000000000000, 0.086983460000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.245824170000000, 0.750000000000000, 0.913016540000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.254175830000000, 0.250000000000000, 0.413016540000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.745824170000000, 0.750000000000000, 0.586983460000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.139806629703639, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.145657140023570, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090540241078693 ] # c*unit_cell: lattice: - [ 7.152736620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.865437560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.044812650000001 ] # c points: - symbol: S # 1 coordinates: [ 0.133926920000000, 0.486179860000000, 0.156883550000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.866073080000000, 0.986179860000000, 0.843116450000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.633926920000000, 0.013820140000000, 0.343116450000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.366073080000000, 0.513820140000000, 0.656883550000000 ] mass: 32.065000 reduced_to: 4 - 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symbol: Te # 14 coordinates: [ 0.968971370000000, 0.750000000000000, 0.252594330000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.531028630000000, 0.250000000000000, 0.752594330000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.468971370000000, 0.750000000000000, 0.247405670000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.754175830000000, 0.250000000000000, 0.086983460000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.245824170000000, 0.750000000000000, 0.913016540000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.254175830000000, 0.250000000000000, 0.413016540000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.745824170000000, 0.750000000000000, 0.586983460000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 14.305473240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.730875120000000, 0.000000000000000 ] # b - 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symbol: S # 18 coordinates: [ 0.933036540000000, 0.256910070000000, 0.843116450000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.433036540000000, 0.756910070000000, 0.843116450000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.933036540000000, 0.756910070000000, 0.843116450000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.066963460000000, 0.006910070000000, 0.156883550000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.566963460000000, 0.006910070000000, 0.156883550000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.066963460000000, 0.506910070000000, 0.156883550000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.566963460000000, 0.506910070000000, 0.156883550000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.183036540000000, 0.493089930000000, 0.656883550000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.683036540000000, 0.493089930000000, 0.656883550000000 ] mass: 32.065000 reduced_to: 25 - 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symbol: S # 36 coordinates: [ 0.819267535000000, 0.875000000000000, 0.059541710000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.180732465000000, 0.125000000000000, 0.940458290000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.680732465000000, 0.125000000000000, 0.940458290000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.180732465000000, 0.625000000000000, 0.940458290000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.680732465000000, 0.625000000000000, 0.940458290000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.069267535000000, 0.375000000000000, 0.440458290000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.569267535000000, 0.375000000000000, 0.440458290000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.069267535000000, 0.875000000000000, 0.440458290000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.569267535000000, 0.875000000000000, 0.440458290000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.430732465000000, 0.125000000000000, 0.559541710000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.930732465000000, 0.125000000000000, 0.559541710000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.430732465000000, 0.625000000000000, 0.559541710000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.930732465000000, 0.625000000000000, 0.559541710000000 ] mass: 32.065000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.015514315000000, 0.125000000000000, 0.747405670000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.515514315000000, 0.125000000000000, 0.747405670000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.015514315000000, 0.625000000000000, 0.747405670000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.515514315000000, 0.625000000000000, 0.747405670000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.484485685000000, 0.375000000000000, 0.252594330000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.984485685000000, 0.375000000000000, 0.252594330000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.484485685000000, 0.875000000000000, 0.252594330000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.984485685000000, 0.875000000000000, 0.252594330000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.265514315000000, 0.125000000000000, 0.752594330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.765514315000000, 0.125000000000000, 0.752594330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.265514315000000, 0.625000000000000, 0.752594330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.765514315000000, 0.625000000000000, 0.752594330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.234485685000000, 0.375000000000000, 0.247405670000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.734485685000000, 0.375000000000000, 0.247405670000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.234485685000000, 0.875000000000000, 0.247405670000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.734485685000000, 0.875000000000000, 0.247405670000000 ] mass: 127.600000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.377087915000000, 0.125000000000000, 0.086983460000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.877087915000000, 0.125000000000000, 0.086983460000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.377087915000000, 0.625000000000000, 0.086983460000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.877087915000000, 0.625000000000000, 0.086983460000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.122912085000000, 0.375000000000000, 0.913016540000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.622912085000000, 0.375000000000000, 0.913016540000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.122912085000000, 0.875000000000000, 0.913016540000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.622912085000000, 0.875000000000000, 0.913016540000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.127087915000000, 0.125000000000000, 0.413016540000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.627087915000000, 0.125000000000000, 0.413016540000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.127087915000000, 0.625000000000000, 0.413016540000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.627087915000000, 0.625000000000000, 0.413016540000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.372912085000000, 0.375000000000000, 0.586983460000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.872912085000000, 0.375000000000000, 0.586983460000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.372912085000000, 0.875000000000000, 0.586983460000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.872912085000000, 0.875000000000000, 0.586983460000000 ] mass: 137.327000 reduced_to: 77born_effective_charge:- # 1 (S) - [ -2.444161760000000, 0.052467770000000, -0.098864810000000 ] - [ 0.158474650000000, -2.421485180000000, -0.696228660000000 ] - [ -0.114294370000000, -0.622269930000000, -1.447519930000000 ]- # 2 (S) - [ -2.444161760000000, -0.052467770000000, -0.098864810000000 ] - [ -0.158474650000000, -2.421485180000000, 0.696228660000000 ] - [ -0.114294370000000, 0.622269930000000, -1.447519930000000 ]- # 3 (S) - [ -2.444161760000000, -0.052467770000000, 0.098864810000000 ] - [ -0.158474650000000, -2.421485180000000, -0.696228660000000 ] - [ 0.114294370000000, -0.622269930000000, -1.447519930000000 ]- # 4 (S) - [ -2.444161760000000, 0.052467770000000, 0.098864810000000 ] - [ 0.158474650000000, -2.421485180000000, 0.696228660000000 ] - [ 0.114294370000000, 0.622269930000000, -1.447519930000000 ]- # 5 (S) - [ -2.444161760000000, 0.052467770000000, -0.098864810000000 ] - [ 0.158474650000000, -2.421485180000000, -0.696228660000000 ] - [ -0.114294370000000, -0.622269930000000, -1.447519930000000 ]- # 6 (S) - [ -2.444161760000000, -0.052467770000000, -0.098864810000000 ] - [ -0.158474650000000, -2.421485180000000, 0.696228660000000 ] - [ -0.114294370000000, 0.622269930000000, -1.447519930000000 ]- # 7 (S) - [ -2.444161760000000, -0.052467770000000, 0.098864810000000 ] - [ -0.158474650000000, -2.421485180000000, -0.696228660000000 ] - [ 0.114294370000000, -0.622269930000000, -1.447519930000000 ]- # 8 (S) - [ -2.444161760000000, 0.052467770000000, 0.098864810000000 ] - [ 0.158474650000000, -2.421485180000000, 0.696228660000000 ] - [ 0.114294370000000, 0.622269930000000, -1.447519930000000 ]- # 9 (S) - [ -2.569800800000000, 0.000000000000000, 0.010959450000000 ] - [ 0.000000000000000, -0.871360670000000, 0.000000000000000 ] - [ -0.008114660000000, 0.000000000000000, -2.689087750000000 ]- # 10 (S) - [ -2.569800800000000, 0.000000000000000, 0.010959450000000 ] - [ 0.000000000000000, -0.871360670000000, 0.000000000000000 ] - [ -0.008114660000000, 0.000000000000000, -2.689087750000000 ]- # 11 (S) - [ -2.569800800000000, 0.000000000000000, -0.010959450000000 ] - [ 0.000000000000000, -0.871360670000000, 0.000000000000000 ] - [ 0.008114660000000, 0.000000000000000, -2.689087750000000 ]- # 12 (S) - [ -2.569800800000000, 0.000000000000000, -0.010959450000000 ] - [ 0.000000000000000, -0.871360670000000, 0.000000000000000 ] - [ 0.008114660000000, 0.000000000000000, -2.689087750000000 ]- # 13 (Te) - [ 4.691785650000000, 0.000000000000000, 0.174290810000000 ] - [ 0.000000000000000, 2.565967730000000, 0.000000000000000 ] - [ 0.053120780000000, 0.000000000000000, 2.574522250000000 ]- # 14 (Te) - [ 4.691785650000000, 0.000000000000000, 0.174290810000000 ] - [ 0.000000000000000, 2.565967730000000, 0.000000000000000 ] - [ 0.053120780000000, 0.000000000000000, 2.574522250000000 ]- # 15 (Te) - [ 4.691785650000000, 0.000000000000000, -0.174290810000000 ] - [ 0.000000000000000, 2.565967730000000, 0.000000000000000 ] - [ -0.053120780000000, 0.000000000000000, 2.574522250000000 ]- # 16 (Te) - [ 4.691785650000000, 0.000000000000000, -0.174290810000000 ] - [ 0.000000000000000, 2.565967730000000, 0.000000000000000 ] - [ -0.053120780000000, 0.000000000000000, 2.574522250000000 ]- # 17 (Ba) - [ 2.766338680000000, 0.000000000000000, 0.246483950000000 ] - [ 0.000000000000000, 3.148363300000000, 0.000000000000000 ] - [ 0.421674760000000, 0.000000000000000, 3.009605350000000 ]- # 18 (Ba) - [ 2.766338680000000, 0.000000000000000, 0.246483950000000 ] - [ 0.000000000000000, 3.148363300000000, 0.000000000000000 ] - [ 0.421674760000000, 0.000000000000000, 3.009605350000000 ]- # 19 (Ba) - [ 2.766338680000000, 0.000000000000000, -0.246483950000000 ] - [ 0.000000000000000, 3.148363300000000, 0.000000000000000 ] - [ -0.421674760000000, 0.000000000000000, 3.009605350000000 ]- # 20 (Ba) - [ 2.766338680000000, 0.000000000000000, -0.246483950000000 ] - [ 0.000000000000000, 3.148363300000000, 0.000000000000000 ] - [ -0.421674760000000, 0.000000000000000, 3.009605350000000 ]dielectric_constant: - [ 7.936368990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.247436929999999, 0.000000000000000 ] - 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