# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/695d87a5-fcd5-4b78-8e8a-03de452755fa/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 Tl3SbS3 / R3m (160) / materials id 8393](https://mdr.nims.go.jp/datasets/835cea20-83db-41bd-9791-ef5457a9a6b6) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.702536846666671, 2.715010913333330, 2.420816586666664 ] # a - [ -4.702536843333329, 2.715010913333330, 2.420816586666664 ] # b - [ -0.000000003333329, -5.430021826666668, 2.420816586666664 ] # c points: - symbol: S # 1 coordinates: [ 0.027790890000000, 0.424200240000000, 0.027790890000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.027790890000000, 0.027790900000000, 0.424200230000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.424200230000000, 0.027790900000000, 0.027790890000000 ] mass: 32.065000 - symbol: Sb # 4 coordinates: [ 0.996199840000000, 0.996199840000003, 0.996199840000000 ] mass: 121.760000 - symbol: Tl # 5 coordinates: [ 0.446336210000000, 0.446336220000002, 0.831845710000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.831845710000000, 0.446336220000002, 0.446336210000000 ] mass: 204.383300 - symbol: Tl # 7 coordinates: [ 0.446336210000000, 0.831845720000002, 0.446336210000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.106325589034274, 0.061387107385448, 0.137694584203223 ] # a* - [ -0.106325589034274, 0.061387107515989, 0.137694584203224 ] # b* - [ 0.000000000000000, -0.122774214901437, 0.137694584203223 ] # c*unit_cell: lattice: - [ 9.405073690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.702536840000000, 8.145032740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.262449760000000 ] # c points: - symbol: S # 1 coordinates: [ 0.867863550000000, 0.132136450000000, 0.159927340000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.867863550000000, 0.735727110000000, 0.159927340000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.264272890000000, 0.132136450000000, 0.159927340000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.534530210000000, 0.465469790000000, 0.493260670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.534530210000000, 0.069060440000000, 0.493260670000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 6 coordinates: [ 0.930939560000000, 0.465469790000000, 0.493260670000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 7 coordinates: [ 0.201196880000000, 0.798803120000000, 0.826594000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.201196880000000, 0.402393770000000, 0.826594000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 9 coordinates: [ 0.597606230000000, 0.798803120000000, 0.826594000000000 ] mass: 32.065000 reduced_to: 3 - symbol: Sb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996199840000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.329533180000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662866510000000 ] mass: 121.760000 reduced_to: 10 - symbol: Tl # 13 coordinates: [ 0.871496830000000, 0.742993670000000, 0.574839380000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.257006330000000, 0.128503170000000, 0.574839380000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 15 coordinates: [ 0.871496830000000, 0.128503170000000, 0.574839380000000 ] mass: 204.383300 reduced_to: 15 - symbol: Tl # 16 coordinates: [ 0.538163500000000, 0.076327000000000, 0.908172710000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 17 coordinates: [ 0.923673000000000, 0.461836500000000, 0.908172710000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 18 coordinates: [ 0.538163500000000, 0.461836500000000, 0.908172710000000 ] mass: 204.383300 reduced_to: 15 - symbol: Tl # 19 coordinates: [ 0.204830170000000, 0.409660330000000, 0.241506050000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 20 coordinates: [ 0.590339670000000, 0.795169830000000, 0.241506050000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 21 coordinates: [ 0.204830170000000, 0.795169830000000, 0.241506050000000 ] mass: 204.383300 reduced_to: 15supercell: lattice: - [ 9.405073690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.702536840000000, 8.145032740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.524899520000000 ] # c points: - symbol: S # 1 coordinates: [ 0.867863550000000, 0.132136450000000, 0.079963670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.867863550000000, 0.132136450000000, 0.579963670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.867863550000000, 0.735727110000000, 0.079963670000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.867863550000000, 0.735727110000000, 0.579963670000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.264272890000000, 0.132136450000000, 0.079963670000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.264272890000000, 0.132136450000000, 0.579963670000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.534530210000000, 0.465469790000000, 0.246630335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.534530210000000, 0.465469790000000, 0.746630335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.534530210000000, 0.069060440000000, 0.246630335000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 10 coordinates: [ 0.534530210000000, 0.069060440000000, 0.746630335000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 11 coordinates: [ 0.930939560000000, 0.465469790000000, 0.246630335000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 12 coordinates: [ 0.930939560000000, 0.465469790000000, 0.746630335000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 13 coordinates: [ 0.201196880000000, 0.798803120000000, 0.413297000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 14 coordinates: [ 0.201196880000000, 0.798803120000000, 0.913297000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 15 coordinates: [ 0.201196880000000, 0.402393770000000, 0.413297000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 16 coordinates: [ 0.201196880000000, 0.402393770000000, 0.913297000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 17 coordinates: [ 0.597606230000000, 0.798803120000000, 0.413297000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 18 coordinates: [ 0.597606230000000, 0.798803120000000, 0.913297000000000 ] mass: 32.065000 reduced_to: 5 - symbol: Sb # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498099920000000 ] mass: 121.760000 reduced_to: 19 - 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symbol: Tl # 29 coordinates: [ 0.871496830000000, 0.128503170000000, 0.287419690000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 30 coordinates: [ 0.871496830000000, 0.128503170000000, 0.787419690000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 31 coordinates: [ 0.538163500000000, 0.076327000000000, 0.454086355000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 32 coordinates: [ 0.538163500000000, 0.076327000000000, 0.954086355000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 33 coordinates: [ 0.923673000000000, 0.461836500000000, 0.454086355000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 34 coordinates: [ 0.923673000000000, 0.461836500000000, 0.954086355000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 35 coordinates: [ 0.538163500000000, 0.461836500000000, 0.454086355000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 36 coordinates: [ 0.538163500000000, 0.461836500000000, 0.954086355000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 37 coordinates: [ 0.204830170000000, 0.409660330000000, 0.120753025000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 38 coordinates: [ 0.204830170000000, 0.409660330000000, 0.620753025000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 39 coordinates: [ 0.590339670000000, 0.795169830000000, 0.120753025000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 40 coordinates: [ 0.590339670000000, 0.795169830000000, 0.620753025000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 41 coordinates: [ 0.204830170000000, 0.795169830000000, 0.120753025000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 42 coordinates: [ 0.204830170000000, 0.795169830000000, 0.620753025000000 ] mass: 204.383300 reduced_to: 29born_effective_charge:- # 1 (S) - [ -3.392068660000000, -0.237492910000000, 1.086397590000000 ] - [ -0.237492910000000, -3.666301850000000, -0.627231940000000 ] - [ 0.352729190000000, -0.203648290000000, -2.538074090000000 ]- # 2 (S) - [ -3.803418445778691, 0.000000000196926, -0.000000001472873 ] - [ 0.000000000702232, -3.254952064221313, 1.254463881217275 ] - [ -0.000000002235116, 0.407296584304396, -2.538074089999996 ]- # 3 (S) - [ -3.392068659221312, 0.237492909550151, -1.086397588527128 ] - [ 0.237492909550691, -3.666301850778691, -0.627231941217275 ] - [ -0.352729187764879, -0.203648294304400, -2.538074089999996 ]- # 4 (Sb) - [ 4.088736300000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.088736300000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.314507010000000 ]- # 5 (Tl) - [ 2.283411060000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.049135240000000, 0.983488830000000 ] - [ 0.000000000000000, 0.484973560000000, 2.099905090000000 ]- # 6 (Tl) - [ 2.107704194999999, -0.101444405914016, -0.851726311117749 ] - [ -0.101444405698413, 2.224842105000002, -0.491744414477150 ] - [ -0.419999423124017, -0.242486780257825, 2.099905090000000 ]- # 7 (Tl) - [ 2.107704195000003, 0.101444405698296, 0.851726311117749 ] - [ 0.101444405914133, 2.224842105000000, -0.491744415522850 ] - [ 0.419999423124016, -0.242486779742175, 2.099905089999997 ]dielectric_constant: - 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