# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d313c094-0732-4a7d-a6b8-0fcf1331f9d9/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 Ag3SbS3 / P2_1/c (14) / materials id 555269](https://mdr.nims.go.jp/datasets/a109f138-d45d-4ee2-9a89-747a297e6008) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.674205490000000, 0.000000000000000, 0.027391640000000 ] # a - [ 0.000000000000000, 15.399817830000000, 0.000000000000000 ] # b - 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symbol: S # 25 coordinates: [ 0.539201650000000, 0.132123150000000, 0.445030340000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.938081370000000, 0.335789120000000, 0.609279200000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.061918630000000, 0.664210880000000, 0.390720800000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.938081370000000, 0.164210880000000, 0.109279200000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 13.348410980000001, 0.000000000000000, 0.054783280000000 ] # a - [ 0.000000000000000, 15.399817830000000, 0.000000000000000 ] # b - [ -5.393753020000000, 0.000000000000000, 11.077888480000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.035937255000000, 0.193430160000000, 0.391900345000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.535937255000000, 0.193430160000000, 0.391900345000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.035937255000000, 0.193430160000000, 0.891900345000000 ] mass: 107.868200 reduced_to: 1 - 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symbol: S # 103 coordinates: [ 0.469040685000000, 0.335789120000000, 0.804639600000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.969040685000000, 0.335789120000000, 0.804639600000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.030959315000000, 0.664210880000000, 0.195360400000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.530959315000000, 0.664210880000000, 0.195360400000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.030959315000000, 0.664210880000000, 0.695360400000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.530959315000000, 0.664210880000000, 0.695360400000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.469040685000000, 0.164210880000000, 0.054639600000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.969040685000000, 0.164210880000000, 0.054639600000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.469040685000000, 0.164210880000000, 0.554639600000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.969040685000000, 0.164210880000000, 0.554639600000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Ag) - [ 0.688031440000000, 0.071388820000000, -0.243015510000000 ] - [ -0.008434270000000, 1.016992460000000, -0.140426040000000 ] - [ -0.250272290000000, -0.271245230000000, 1.005300940000000 ]- # 2 (Ag) - [ 0.823696430000000, 0.095694000000000, 0.034586310000000 ] - [ 0.080271450000000, 1.410243320000000, -0.226338490000000 ] - [ -0.006657960000000, -0.130342600000000, 0.889578670000000 ]- # 3 (Ag) - [ 0.688031440000000, -0.071388820000000, -0.243015510000000 ] - [ 0.008434270000000, 1.016992460000000, 0.140426040000000 ] - [ -0.250272290000000, 0.271245230000000, 1.005300940000000 ]- # 4 (Ag) - [ 1.347415350000000, -0.110636780000000, 0.175118450000000 ] - [ -0.140079750000000, 0.969307860000000, -0.054355080000000 ] - [ 0.217655010000000, -0.030044520000000, 1.220160000000000 ]- # 5 (Ag) - [ 0.823696430000000, -0.095694000000000, 0.034586310000000 ] - [ -0.080271450000000, 1.410243320000000, 0.226338490000000 ] - [ -0.006657960000000, 0.130342600000000, 0.889578670000000 ]- # 6 (Ag) - [ 1.347415350000000, 0.110636780000000, 0.175118450000000 ] - [ 0.140079750000000, 0.969307860000000, 0.054355080000000 ] - [ 0.217655010000000, 0.030044520000000, 1.220160000000000 ]- # 7 (Ag) - [ 0.688031440000000, 0.071388820000000, -0.243015510000000 ] - [ -0.008434270000000, 1.016992460000000, -0.140426040000000 ] - [ -0.250272290000000, -0.271245230000000, 1.005300940000000 ]- # 8 (Ag) - [ 0.823696430000000, 0.095694000000000, 0.034586310000000 ] - [ 0.080271450000000, 1.410243320000000, -0.226338490000000 ] - [ -0.006657960000000, -0.130342600000000, 0.889578670000000 ]- # 9 (Ag) - [ 1.347415350000000, -0.110636780000000, 0.175118450000000 ] - [ -0.140079750000000, 0.969307860000000, -0.054355080000000 ] - [ 0.217655010000000, -0.030044520000000, 1.220160000000000 ]- # 10 (Ag) - [ 1.347415350000000, 0.110636780000000, 0.175118450000000 ] - [ 0.140079750000000, 0.969307860000000, 0.054355080000000 ] - [ 0.217655010000000, 0.030044520000000, 1.220160000000000 ]- # 11 (Ag) - [ 0.688031440000000, -0.071388820000000, -0.243015510000000 ] - [ 0.008434270000000, 1.016992460000000, 0.140426040000000 ] - [ -0.250272290000000, 0.271245230000000, 1.005300940000000 ]- # 12 (Ag) - [ 0.823696430000000, -0.095694000000000, 0.034586310000000 ] - [ -0.080271450000000, 1.410243320000000, 0.226338490000000 ] - [ -0.006657960000000, 0.130342600000000, 0.889578670000000 ]- # 13 (Sb) - [ 3.933953370000000, -0.425090620000000, 0.404771760000000 ] - [ -1.069693590000000, 3.788611750000000, 0.638987310000000 ] - [ 0.366063050000000, 0.827847700000000, 2.967013880000000 ]- # 14 (Sb) - [ 3.933953370000000, 0.425090620000000, 0.404771760000000 ] - [ 1.069693590000000, 3.788611750000001, -0.638987310000000 ] - [ 0.366063050000000, -0.827847700000000, 2.967013880000000 ]- # 15 (Sb) - [ 3.933953370000000, -0.425090620000000, 0.404771760000000 ] - [ -1.069693590000000, 3.788611750000001, 0.638987310000000 ] - [ 0.366063050000000, 0.827847700000000, 2.967013880000000 ]- # 16 (Sb) - [ 3.933953370000000, 0.425090620000000, 0.404771760000000 ] - [ 1.069693590000000, 3.788611750000001, -0.638987310000000 ] - [ 0.366063050000000, -0.827847700000000, 2.967013880000000 ]- # 17 (S) - [ -2.272545790000000, -0.606289730000000, 0.395145280000000 ] - [ -0.788620500000000, -1.902560930000000, 0.132910270000000 ] - [ 0.429657620000000, -0.094023610000000, -2.563119180000000 ]- # 18 (S) - [ -2.272545790000000, 0.606289730000000, 0.395145280000000 ] - [ 0.788620500000000, -1.902560930000000, -0.132910270000000 ] - [ 0.429657620000000, 0.094023610000000, -2.563119180000000 ]- # 19 (S) - [ -2.272545790000000, 0.606289730000000, 0.395145280000000 ] - [ 0.788620500000000, -1.902560930000000, -0.132910270000000 ] - [ 0.429657620000000, 0.094023610000000, -2.563119180000000 ]- # 20 (S) - [ -1.878491000000000, 0.715022200000000, -0.293681500000000 ] - [ 0.726146100000000, -2.588064840000000, 0.747384320000000 ] - [ -0.411234410000000, 0.962624380000000, -1.874062960000000 ]- # 21 (S) - [ -2.642059790000000, 0.505685410000000, -0.472924800000000 ] - [ 0.878217760000000, -2.694529640000000, 0.041608410000000 ] - [ -0.345211010000000, 0.070753290000000, -1.644871330000000 ]- # 22 (S) - [ -2.642059790000000, -0.505685410000000, -0.472924800000000 ] - [ -0.878217760000000, -2.694529640000000, -0.041608410000000 ] - [ -0.345211010000000, -0.070753290000000, -1.644871330000000 ]- # 23 (S) - [ -2.272545790000000, -0.606289730000000, 0.395145280000000 ] - [ -0.788620500000000, -1.902560930000000, 0.132910270000000 ] - [ 0.429657620000000, -0.094023610000000, -2.563119180000000 ]- # 24 (S) - [ -2.642059790000000, 0.505685410000000, -0.472924800000000 ] - [ 0.878217760000000, -2.694529640000000, 0.041608410000000 ] - [ -0.345211010000000, 0.070753290000000, -1.644871330000000 ]- # 25 (S) - [ -2.642059790000000, -0.505685410000000, -0.472924800000000 ] - [ -0.878217760000000, -2.694529640000000, -0.041608410000000 ] - [ -0.345211010000000, -0.070753290000000, -1.644871330000000 ]- # 26 (S) - 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