# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8dcd6242-b6c1-4333-a071-b7b36c5497fc/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 Tl2Sn(AsS3)2 / P-3 (147) / materials id 6023](https://mdr.nims.go.jp/datasets/75d4bc40-7381-47a3-abd0-f4f193bf2d00) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.642546160000000, -0.000000260000000, 0.000000000000000 ] # a - [ -3.321272850000000, 5.752613850000000, 0.000000000000000 ] # b - 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symbol: Tl # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.608736850000000 ] mass: 204.383300 - symbol: Tl # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.391263150000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.150544685503310, 0.086917006722767, 0.000000000000000 ] # a* - [ 0.000000006804145, 0.173834025483637, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140020885599309 ] # c*unit_cell: lattice: - [ 6.642546160000000, -0.000000260000000, 0.000000000000000 ] # a - [ -3.321272850000000, 5.752613850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.141791710000000 ] # c points: - symbol: S # 1 coordinates: [ 0.663596680000000, 0.768670130000000, 0.771107470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.231329870000000, 0.894926560000000, 0.771107470000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.105073440000000, 0.336403320000000, 0.771107470000000 ] mass: 32.065000 reduced_to: 3 - 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symbol: As # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.966288620000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.966288620000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.966288620000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.033711380000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.033711380000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.033711380000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.033711380000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.533711380000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.533711380000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.533711380000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.533711380000000 ] mass: 74.921600 reduced_to: 57 - symbol: Sn # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Tl # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.304368425000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.304368425000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.304368425000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.304368425000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.804368425000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.804368425000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.804368425000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.804368425000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.195631575000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.195631575000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.195631575000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.195631575000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.695631575000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.695631575000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.695631575000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.695631575000000 ] mass: 204.383300 reduced_to: 81born_effective_charge:- # 1 (S) - 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[ -1.800865419725348, -0.170790131451545, -0.409223447654938 ] - [ -0.119147073115583, -2.983964550274652, -0.140928563237630 ] - [ -0.355974048306282, 0.227041161866872, -1.854219450000000 ]- # 7 (As) - [ 2.542039570000000, -0.089583980000000, 0.000000000000000 ] - [ 0.089583980000000, 2.542039560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.223715470000000 ]- # 8 (As) - [ 2.542039570000000, -0.089583980000000, 0.000000000000000 ] - [ 0.089583980000000, 2.542039560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.223715470000000 ]- # 9 (Sn) - [ 5.420402320000000, 0.529312230000000, 0.000000000000000 ] - [ -0.529312220000000, 5.420402330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.488077160000000 ]- # 10 (Tl) - [ 1.925004230000000, -0.097607540000000, 0.000000000000000 ] - [ 0.097607530000000, 1.925004230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.594904310000000 ]- # 11 (Tl) - [ 1.925004230000000, -0.097607540000000, 0.000000000000000 ] - 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