# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6cd05ad-bf61-4fa7-8120-94b5d167f15d/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 Ag2TeS3 / Cc (9) / materials id 29163](https://mdr.nims.go.jp/datasets/8cfb513d-0cc9-4f93-953e-019ed4638fd7) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.391362640000000, -5.661920180000000, -0.178660765000000 ] # a - [ 3.391362640000000, 5.661920180000000, -0.178660765000000 ] # b - [ -3.599626070000000, 0.000000000000000, 6.785472760000000 ] # c points: - symbol: S # 1 coordinates: [ 0.616676820000000, 0.883358460000000, 0.934458820000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.883358460000000, 0.616676820000000, 0.434458820000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.213760660000000, 0.239793660000000, 0.465444410000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.239793660000000, 0.213760660000000, 0.965444410000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.493695940000000, 0.886907820000000, 0.398972840000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.886907820000000, 0.493695940000000, 0.898972840000000 ] mass: 32.065000 - symbol: Ag # 7 coordinates: [ 0.672822880000000, 0.646017100000000, 0.122662320000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.336364600000000, 0.952744680000000, 0.096655870000000 ] mass: 107.868200 - symbol: Ag # 9 coordinates: [ 0.646017100000000, 0.672822880000000, 0.622662320000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.952744680000000, 0.336364600000000, 0.596655870000000 ] mass: 107.868200 - symbol: Te # 11 coordinates: [ 0.012646450000000, 0.324810970000000, 0.122805730000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.324810970000000, 0.012646450000000, 0.622805730000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.151672114950622, -0.088309263307205, 0.080460554242693 ] # a* - [ 0.151672114950622, 0.088309263307205, 0.080460554242693 ] # b* - [ 0.007987020814817, -0.000000000000000, 0.151610701970698 ] # c*unit_cell: lattice: - [ 6.782725280000000, 0.000000000000000, -0.357321530000000 ] # a - [ 0.000000000000000, 11.323840360000000, 0.000000000000000 ] # b - [ -3.599626070000000, 0.000000000000000, 6.785472760000000 ] # c points: - symbol: S # 1 coordinates: [ 0.750017640000000, 0.133340820000000, 0.934458820000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.750017640000000, 0.866659180000000, 0.434458820000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.726777160000000, 0.513016500000000, 0.465444410000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.726777160000000, 0.486983500000000, 0.965444410000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.190301880000000, 0.696605940000000, 0.398972840000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.690301880000000, 0.803394060000000, 0.898972840000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.250017640000000, 0.633340820000000, 0.934458820000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.250017640000000, 0.366659180000000, 0.434458820000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 9 coordinates: [ 0.226777160000000, 0.013016500000000, 0.465444410000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 10 coordinates: [ 0.226777160000000, 0.986983500000000, 0.965444410000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 11 coordinates: [ 0.690301880000000, 0.196605940000000, 0.398972840000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 12 coordinates: [ 0.190301880000000, 0.303394060000000, 0.898972840000000 ] mass: 32.065000 reduced_to: 6 - symbol: Ag # 13 coordinates: [ 0.659419990000000, 0.986597110000000, 0.122662320000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.144554640000000, 0.808190040000000, 0.096655870000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.659419990000000, 0.013402890000000, 0.622662320000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.644554640000000, 0.691809960000000, 0.596655870000000 ] mass: 107.868200 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.159419990000000, 0.486597110000000, 0.122662320000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.644554640000000, 0.308190040000000, 0.096655870000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 19 coordinates: [ 0.159419990000000, 0.513402890000000, 0.622662320000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 20 coordinates: [ 0.144554640000000, 0.191809960000000, 0.596655870000000 ] mass: 107.868200 reduced_to: 16 - symbol: Te # 21 coordinates: [ 0.668728710000000, 0.656082260000000, 0.122805730000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.668728710000000, 0.343917740000000, 0.622805730000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.168728710000000, 0.156082260000000, 0.122805730000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.168728710000000, 0.843917740000000, 0.622805730000000 ] mass: 127.600000 reduced_to: 22supercell: lattice: - [ 13.565450560000000, 0.000000000000000, -0.714643060000000 ] # a - [ 0.000000000000000, 11.323840360000000, 0.000000000000000 ] # b - [ -7.199252140000000, 0.000000000000000, 13.570945520000000 ] # c points: - symbol: S # 1 coordinates: [ 0.375008820000000, 0.133340820000000, 0.467229410000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.875008820000000, 0.133340820000000, 0.467229410000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 39 coordinates: [ 0.113388580000000, 0.986983500000000, 0.982722205000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 40 coordinates: [ 0.613388580000000, 0.986983500000000, 0.982722205000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 41 coordinates: [ 0.345150940000000, 0.196605940000000, 0.199486420000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 42 coordinates: [ 0.845150940000000, 0.196605940000000, 0.199486420000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 43 coordinates: [ 0.345150940000000, 0.196605940000000, 0.699486420000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 44 coordinates: [ 0.845150940000000, 0.196605940000000, 0.699486420000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 45 coordinates: [ 0.095150940000000, 0.303394060000000, 0.449486420000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 46 coordinates: [ 0.595150940000000, 0.303394060000000, 0.449486420000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 47 coordinates: [ 0.095150940000000, 0.303394060000000, 0.949486420000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 48 coordinates: [ 0.595150940000000, 0.303394060000000, 0.949486420000000 ] mass: 32.065000 reduced_to: 21 - symbol: Ag # 49 coordinates: [ 0.329709995000000, 0.986597110000000, 0.061331160000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.829709995000000, 0.986597110000000, 0.061331160000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.329709995000000, 0.986597110000000, 0.561331160000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.829709995000000, 0.986597110000000, 0.561331160000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.072277320000000, 0.808190040000000, 0.048327935000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 54 coordinates: [ 0.572277320000000, 0.808190040000000, 0.048327935000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 55 coordinates: [ 0.072277320000000, 0.808190040000000, 0.548327935000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 56 coordinates: [ 0.572277320000000, 0.808190040000000, 0.548327935000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 57 coordinates: [ 0.329709995000000, 0.013402890000000, 0.311331160000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.829709995000000, 0.013402890000000, 0.311331160000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 59 coordinates: [ 0.329709995000000, 0.013402890000000, 0.811331160000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 60 coordinates: [ 0.829709995000000, 0.013402890000000, 0.811331160000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 61 coordinates: [ 0.322277320000000, 0.691809960000000, 0.298327935000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 62 coordinates: [ 0.822277320000000, 0.691809960000000, 0.298327935000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 63 coordinates: [ 0.322277320000000, 0.691809960000000, 0.798327935000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 64 coordinates: [ 0.822277320000000, 0.691809960000000, 0.798327935000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 65 coordinates: [ 0.079709995000000, 0.486597110000000, 0.061331160000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 66 coordinates: [ 0.579709995000000, 0.486597110000000, 0.061331160000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 67 coordinates: [ 0.079709995000000, 0.486597110000000, 0.561331160000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 68 coordinates: [ 0.579709995000000, 0.486597110000000, 0.561331160000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 69 coordinates: [ 0.322277320000000, 0.308190040000000, 0.048327935000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 70 coordinates: [ 0.822277320000000, 0.308190040000000, 0.048327935000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 71 coordinates: [ 0.322277320000000, 0.308190040000000, 0.548327935000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 72 coordinates: [ 0.822277320000000, 0.308190040000000, 0.548327935000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 73 coordinates: [ 0.079709995000000, 0.513402890000000, 0.311331160000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 74 coordinates: [ 0.579709995000000, 0.513402890000000, 0.311331160000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 75 coordinates: [ 0.079709995000000, 0.513402890000000, 0.811331160000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 76 coordinates: [ 0.579709995000000, 0.513402890000000, 0.811331160000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 77 coordinates: [ 0.072277320000000, 0.191809960000000, 0.298327935000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 78 coordinates: [ 0.572277320000000, 0.191809960000000, 0.298327935000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 79 coordinates: [ 0.072277320000000, 0.191809960000000, 0.798327935000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 80 coordinates: [ 0.572277320000000, 0.191809960000000, 0.798327935000000 ] mass: 107.868200 reduced_to: 61 - symbol: Te # 81 coordinates: [ 0.334364355000000, 0.656082260000000, 0.061402865000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.834364355000000, 0.656082260000000, 0.061402865000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.334364355000000, 0.656082260000000, 0.561402865000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.834364355000000, 0.656082260000000, 0.561402865000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.334364355000000, 0.343917740000000, 0.311402865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.834364355000000, 0.343917740000000, 0.311402865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.334364355000000, 0.343917740000000, 0.811402865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.834364355000000, 0.343917740000000, 0.811402865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.084364355000000, 0.156082260000000, 0.061402865000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 90 coordinates: [ 0.584364355000000, 0.156082260000000, 0.061402865000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 91 coordinates: [ 0.084364355000000, 0.156082260000000, 0.561402865000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 92 coordinates: [ 0.584364355000000, 0.156082260000000, 0.561402865000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 93 coordinates: [ 0.084364355000000, 0.843917740000000, 0.311402865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 94 coordinates: [ 0.584364355000000, 0.843917740000000, 0.311402865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 95 coordinates: [ 0.084364355000000, 0.843917740000000, 0.811402865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 96 coordinates: [ 0.584364355000000, 0.843917740000000, 0.811402865000000 ] mass: 127.600000 reduced_to: 85born_effective_charge:- # 1 (S) - [ -2.795730120000000, 0.017802130000000, -0.999996590000000 ] - [ 0.206530090000000, -1.680757890000000, 0.697027020000000 ] - [ -0.546505710000000, 0.554194210000000, -1.854296910000000 ]- # 2 (S) - [ -2.795730120000000, -0.017802130000000, -0.999996590000000 ] - [ -0.206530090000000, -1.680757890000000, -0.697027020000000 ] - [ -0.546505710000000, -0.554194210000000, -1.854296910000000 ]- # 3 (S) - [ -2.013076570000000, -1.020081590000000, 0.393165790000000 ] - [ -1.117109980000000, -2.917319160000000, 0.971769930000000 ] - [ 0.235651140000000, 0.828180960000000, -1.265647750000000 ]- # 4 (S) - [ -2.013076570000000, 1.020081590000000, 0.393165790000000 ] - [ 1.117109980000000, -2.917319160000000, -0.971769930000000 ] - [ 0.235651140000000, -0.828180960000000, -1.265647750000000 ]- # 5 (S) - [ -2.349463530000000, 0.311718220000000, -0.623853620000000 ] - [ 0.146609720000000, -2.310869490000000, -1.020966840000000 ] - [ -0.287205280000000, -0.569248160000000, -2.163543850000000 ]- # 6 (S) - [ -2.349463530000000, -0.311718220000000, -0.623853620000000 ] - [ -0.146609720000000, -2.310869490000000, 1.020966840000000 ] - [ -0.287205280000000, 0.569248160000000, -2.163543850000000 ]- # 7 (Ag) - [ 1.403526090000000, 0.067746890000000, 0.255686820000000 ] - [ -0.162564100000000, 1.325614130000000, -0.082749710000000 ] - [ -0.128963270000000, -0.124103740000000, 0.838028750000000 ]- # 8 (Ag) - [ 1.397710220000000, -0.223988940000000, -0.084921500000000 ] - [ -0.107677170000000, 1.293281740000000, 0.068445730000000 ] - 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