# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddeefa73-245d-41bc-9056-c35fe67dc8d7/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 Ag2HgS2 / P2_1/c (14) / materials id 9635](https://mdr.nims.go.jp/datasets/07765482-3a9f-422a-95f8-beafb2fe8ca3) ## 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:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.082598989999999, 0.000000000000000, 0.074391110000000 ] # a - [ 0.000000000000000, 7.876522040000000, 0.000000000000000 ] # b - 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symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.243341448901383, 0.000000000000000, 0.087839077681160 ] # a* - [ 0.000000000000000, 0.126959588879662, 0.000000000000000 ] # b* - [ -0.002992420845093, 0.000000000000000, 0.164224654260886 ] # c*unit_cell: lattice: - [ 4.082598990000000, 0.000000000000000, 0.074391110000000 ] # a - [ 0.000000000000000, 7.876522040000000, 0.000000000000000 ] # b - [ -2.183665610000000, 0.000000000000000, 6.049430020000000 ] # c points: - symbol: S # 1 coordinates: [ 0.801200260000000, 0.128244770000000, 0.276388900000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.198799740000000, 0.628244770000000, 0.223611100000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.198799740000000, 0.871755230000000, 0.723611100000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.801200260000000, 0.371755230000000, 0.776388900000000 ] mass: 32.065000 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.614164410000000, 0.848903260000000, 0.405812210000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.385835590000000, 0.348903260000000, 0.094187790000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.614164410000000, 0.651096740000000, 0.905812210000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.385835590000000, 0.151096740000000, 0.594187790000000 ] mass: 107.868200 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 10supercell: lattice: - [ 12.247796970000000, 0.000000000000000, 0.223173330000000 ] # a - [ 0.000000000000000, 15.753044080000000, 0.000000000000000 ] # b - [ -4.367331220000000, 0.000000000000000, 12.098860040000000 ] # c points: - symbol: S # 1 coordinates: [ 0.267066753333333, 0.064122385000000, 0.138194450000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 47 coordinates: [ 0.600400086666667, 0.685877615000000, 0.888194450000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 48 coordinates: [ 0.933733420000000, 0.685877615000000, 0.888194450000000 ] mass: 32.065000 reduced_to: 37 - symbol: Ag # 49 coordinates: [ 0.204721470000000, 0.424451630000000, 0.202906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.538054803333333, 0.424451630000000, 0.202906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.871388136666667, 0.424451630000000, 0.202906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.204721470000000, 0.924451630000000, 0.202906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.538054803333333, 0.924451630000000, 0.202906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 54 coordinates: [ 0.871388136666667, 0.924451630000000, 0.202906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 55 coordinates: [ 0.204721470000000, 0.424451630000000, 0.702906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 56 coordinates: [ 0.538054803333333, 0.424451630000000, 0.702906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 57 coordinates: [ 0.871388136666667, 0.424451630000000, 0.702906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 58 coordinates: [ 0.204721470000000, 0.924451630000000, 0.702906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 59 coordinates: [ 0.538054803333333, 0.924451630000000, 0.702906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 60 coordinates: [ 0.871388136666667, 0.924451630000000, 0.702906105000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 61 coordinates: [ 0.128611863333333, 0.174451630000000, 0.047093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 62 coordinates: [ 0.461945196666667, 0.174451630000000, 0.047093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 63 coordinates: [ 0.795278530000000, 0.174451630000000, 0.047093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 64 coordinates: [ 0.128611863333333, 0.674451630000000, 0.047093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 65 coordinates: [ 0.461945196666667, 0.674451630000000, 0.047093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 66 coordinates: [ 0.795278530000000, 0.674451630000000, 0.047093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 67 coordinates: [ 0.128611863333333, 0.174451630000000, 0.547093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 68 coordinates: [ 0.461945196666667, 0.174451630000000, 0.547093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 69 coordinates: [ 0.795278530000000, 0.174451630000000, 0.547093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 70 coordinates: [ 0.128611863333333, 0.674451630000000, 0.547093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 71 coordinates: [ 0.461945196666667, 0.674451630000000, 0.547093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 72 coordinates: [ 0.795278530000000, 0.674451630000000, 0.547093895000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 73 coordinates: [ 0.204721470000000, 0.325548370000000, 0.452906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.538054803333333, 0.325548370000000, 0.452906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.871388136666667, 0.325548370000000, 0.452906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.204721470000000, 0.825548370000000, 0.452906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.538054803333333, 0.825548370000000, 0.452906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 78 coordinates: [ 0.871388136666667, 0.825548370000000, 0.452906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 79 coordinates: [ 0.204721470000000, 0.325548370000000, 0.952906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 80 coordinates: [ 0.538054803333333, 0.325548370000000, 0.952906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 81 coordinates: [ 0.871388136666667, 0.325548370000000, 0.952906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 82 coordinates: [ 0.204721470000000, 0.825548370000000, 0.952906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 83 coordinates: [ 0.538054803333333, 0.825548370000000, 0.952906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 84 coordinates: [ 0.871388136666667, 0.825548370000000, 0.952906105000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 85 coordinates: [ 0.128611863333333, 0.075548370000000, 0.297093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.461945196666667, 0.075548370000000, 0.297093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.795278530000000, 0.075548370000000, 0.297093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 88 coordinates: [ 0.128611863333333, 0.575548370000000, 0.297093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 89 coordinates: [ 0.461945196666667, 0.575548370000000, 0.297093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 90 coordinates: [ 0.795278530000000, 0.575548370000000, 0.297093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 91 coordinates: [ 0.128611863333333, 0.075548370000000, 0.797093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 92 coordinates: [ 0.461945196666667, 0.075548370000000, 0.797093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 93 coordinates: [ 0.795278530000000, 0.075548370000000, 0.797093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 94 coordinates: [ 0.128611863333333, 0.575548370000000, 0.797093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 95 coordinates: [ 0.461945196666667, 0.575548370000000, 0.797093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 96 coordinates: [ 0.795278530000000, 0.575548370000000, 0.797093895000000 ] mass: 107.868200 reduced_to: 85 - symbol: Hg # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.333333333333333, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.666666666666667, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.333333333333333, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.666666666666667, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.333333333333333, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.666666666666667, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 106 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 107 coordinates: [ 0.333333333333333, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 108 coordinates: [ 0.666666666666667, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 116 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 117 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 118 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 119 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 120 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109born_effective_charge:- # 1 (S) - [ -2.071118690000000, -0.024742070000000, 0.305961380000000 ] - [ -0.038873960000000, -1.858399800000000, -0.246582220000000 ] - [ 0.075276230000000, 0.010264290000000, -2.361048380000000 ]- # 2 (S) - [ -2.071118690000000, 0.024742070000000, 0.305961380000000 ] - [ 0.038873960000000, -1.858399800000000, 0.246582220000000 ] - [ 0.075276230000000, -0.010264290000000, -2.361048380000000 ]- # 3 (S) - [ -2.071118690000000, -0.024742070000000, 0.305961380000000 ] - [ -0.038873960000000, -1.858399800000000, -0.246582220000000 ] - [ 0.075276230000000, 0.010264290000000, -2.361048380000000 ]- # 4 (S) - [ -2.071118690000000, 0.024742070000000, 0.305961380000000 ] - [ 0.038873960000000, -1.858399800000000, 0.246582220000000 ] - [ 0.075276230000000, -0.010264290000000, -2.361048380000000 ]- # 5 (Ag) - [ 0.987552230000000, 0.269779820000000, -0.131618650000000 ] - [ 0.325055030000000, 0.958044910000000, -0.003083180000000 ] - [ 0.181041180000000, -0.127517470000000, 1.411588270000000 ]- # 6 (Ag) - [ 0.987552230000000, -0.269779820000000, -0.131618650000000 ] - [ -0.325055030000000, 0.958044910000000, 0.003083180000000 ] - [ 0.181041180000000, 0.127517470000000, 1.411588270000000 ]- # 7 (Ag) - [ 0.987552230000000, -0.269779820000000, -0.131618650000000 ] - [ -0.325055030000000, 0.958044910000000, 0.003083180000000 ] - [ 0.181041180000000, 0.127517470000000, 1.411588270000000 ]- # 8 (Ag) - [ 0.987552230000000, 0.269779820000000, -0.131618650000000 ] - [ 0.325055030000000, 0.958044910000000, -0.003083180000000 ] - [ 0.181041180000000, -0.127517470000000, 1.411588270000000 ]- # 9 (Hg) - [ 2.167132920000000, 0.263959900000000, -0.348685460000000 ] - 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