# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3dd6cf7d-9966-404f-9b4a-c910426a2c7e/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 Ag2HgO2 / P4_32_12 (96) / materials id 29816](https://mdr.nims.go.jp/datasets/eb9d49b2-2c4f-467f-b456-f2feefd05d52) ## 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: "P4_32_12" number: 96 Hall_symbol: "P 4nw 2abw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.099193220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.099193220000000, 0.000000000000000 ] # b - 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symbol: Ag # 10 coordinates: [ 0.999894990000000, 0.755873130000000, 0.621640560000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.244126870000000, 0.000105010000000, 0.878359440000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.755873130000000, 0.999894990000000, 0.378359440000000 ] mass: 107.868200 - symbol: Ag # 13 coordinates: [ 0.255873130000000, 0.500105010000000, 0.871640560000000 ] mass: 107.868200 - symbol: Ag # 14 coordinates: [ 0.000105010000000, 0.244126870000000, 0.121640560000000 ] mass: 107.868200 - symbol: Ag # 15 coordinates: [ 0.500105010000000, 0.255873130000000, 0.128359440000000 ] mass: 107.868200 - symbol: Ag # 16 coordinates: [ 0.744126870000000, 0.499894990000000, 0.371640560000000 ] mass: 107.868200 - symbol: Hg # 17 coordinates: [ 0.206497360000000, 0.206497360000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.293502640000000, 0.706497360000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.706497360000000, 0.293502640000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.793502640000000, 0.793502640000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.163956110903468, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.163956110903468, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119224987933150 ] # c*unit_cell: lattice: - [ 6.099193220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.099193220000000, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 8.387503470000000 ] # c points: - symbol: O # 1 coordinates: [ 0.248954920000000, 0.613895640000000, 0.485602380000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.751045080000000, 0.386104360000000, 0.985602380000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.613895640000000, 0.248954920000000, 0.514397620000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.113895640000000, 0.251045080000000, 0.735602380000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Ag # 14 coordinates: [ 0.000105010000000, 0.244126870000000, 0.121640560000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.500105010000000, 0.255873130000000, 0.128359440000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.744126870000000, 0.499894990000000, 0.371640560000000 ] mass: 107.868200 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.206497360000000, 0.206497360000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.293502640000000, 0.706497360000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.706497360000000, 0.293502640000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.793502640000000, 0.793502640000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 20supercell: lattice: - [ 12.198386440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.198386440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.387503470000000 ] # c points: - symbol: O # 1 coordinates: [ 0.124477460000000, 0.306947820000000, 0.485602380000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.624477460000000, 0.306947820000000, 0.485602380000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.124477460000000, 0.806947820000000, 0.485602380000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.624477460000000, 0.806947820000000, 0.485602380000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.375522540000000, 0.193052180000000, 0.985602380000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.875522540000000, 0.193052180000000, 0.985602380000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.375522540000000, 0.693052180000000, 0.985602380000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.875522540000000, 0.693052180000000, 0.985602380000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.306947820000000, 0.124477460000000, 0.514397620000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.806947820000000, 0.124477460000000, 0.514397620000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.306947820000000, 0.624477460000000, 0.514397620000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.806947820000000, 0.624477460000000, 0.514397620000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.056947820000000, 0.125522540000000, 0.735602380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.556947820000000, 0.125522540000000, 0.735602380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.056947820000000, 0.625522540000000, 0.735602380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.556947820000000, 0.625522540000000, 0.735602380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.374477460000000, 0.443052180000000, 0.764397620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.874477460000000, 0.443052180000000, 0.764397620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.374477460000000, 0.943052180000000, 0.764397620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.874477460000000, 0.943052180000000, 0.764397620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.193052180000000, 0.375522540000000, 0.014397620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.693052180000000, 0.375522540000000, 0.014397620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.193052180000000, 0.875522540000000, 0.014397620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.693052180000000, 0.875522540000000, 0.014397620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.443052180000000, 0.374477460000000, 0.235602380000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.943052180000000, 0.374477460000000, 0.235602380000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.443052180000000, 0.874477460000000, 0.235602380000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.943052180000000, 0.874477460000000, 0.235602380000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.125522540000000, 0.056947820000000, 0.264397620000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.625522540000000, 0.056947820000000, 0.264397620000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.125522540000000, 0.556947820000000, 0.264397620000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.625522540000000, 0.556947820000000, 0.264397620000000 ] mass: 15.999400 reduced_to: 29 - symbol: Ag # 33 coordinates: [ 0.249947495000000, 0.372063435000000, 0.628359440000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.749947495000000, 0.372063435000000, 0.628359440000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.249947495000000, 0.872063435000000, 0.628359440000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.749947495000000, 0.872063435000000, 0.628359440000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 37 coordinates: [ 0.499947495000000, 0.377936565000000, 0.621640560000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.999947495000000, 0.377936565000000, 0.621640560000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.499947495000000, 0.877936565000000, 0.621640560000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.999947495000000, 0.877936565000000, 0.621640560000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 41 coordinates: [ 0.122063435000000, 0.000052505000000, 0.878359440000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 42 coordinates: [ 0.622063435000000, 0.000052505000000, 0.878359440000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 43 coordinates: [ 0.122063435000000, 0.500052505000000, 0.878359440000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 44 coordinates: [ 0.622063435000000, 0.500052505000000, 0.878359440000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 45 coordinates: [ 0.377936565000000, 0.499947495000000, 0.378359440000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 46 coordinates: [ 0.877936565000000, 0.499947495000000, 0.378359440000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 47 coordinates: [ 0.377936565000000, 0.999947495000000, 0.378359440000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 48 coordinates: [ 0.877936565000000, 0.999947495000000, 0.378359440000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 49 coordinates: [ 0.127936565000000, 0.250052505000000, 0.871640560000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.627936565000000, 0.250052505000000, 0.871640560000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.127936565000000, 0.750052505000000, 0.871640560000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.627936565000000, 0.750052505000000, 0.871640560000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.000052505000000, 0.122063435000000, 0.121640560000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 54 coordinates: [ 0.500052505000000, 0.122063435000000, 0.121640560000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 55 coordinates: [ 0.000052505000000, 0.622063435000000, 0.121640560000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 56 coordinates: [ 0.500052505000000, 0.622063435000000, 0.121640560000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 57 coordinates: [ 0.250052505000000, 0.127936565000000, 0.128359440000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.750052505000000, 0.127936565000000, 0.128359440000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 59 coordinates: [ 0.250052505000000, 0.627936565000000, 0.128359440000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 60 coordinates: [ 0.750052505000000, 0.627936565000000, 0.128359440000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 61 coordinates: [ 0.372063435000000, 0.249947495000000, 0.371640560000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 62 coordinates: [ 0.872063435000000, 0.249947495000000, 0.371640560000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 63 coordinates: [ 0.372063435000000, 0.749947495000000, 0.371640560000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 64 coordinates: [ 0.872063435000000, 0.749947495000000, 0.371640560000000 ] mass: 107.868200 reduced_to: 61 - symbol: Hg # 65 coordinates: [ 0.103248680000000, 0.103248680000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.603248680000000, 0.103248680000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.103248680000000, 0.603248680000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.603248680000000, 0.603248680000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.146751320000000, 0.353248680000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.646751320000000, 0.353248680000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 71 coordinates: [ 0.146751320000000, 0.853248680000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 72 coordinates: [ 0.646751320000000, 0.853248680000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 73 coordinates: [ 0.353248680000000, 0.146751320000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.853248680000000, 0.146751320000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.353248680000000, 0.646751320000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.853248680000000, 0.646751320000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.396751320000000, 0.396751320000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 78 coordinates: [ 0.896751320000000, 0.396751320000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 79 coordinates: [ 0.396751320000000, 0.896751320000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 80 coordinates: [ 0.896751320000000, 0.896751320000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.736079780000000, 0.014245570000000, 0.283728800000000 ] - [ 0.137888430000000, -1.550960780000000, -0.092119830000000 ] - [ -0.008365910000000, 0.152907610000000, -2.324761610000000 ]- # 2 (O) - [ -1.736079780000000, 0.014245570000000, -0.283728800000000 ] - [ 0.137888430000000, -1.550960780000000, 0.092119830000000 ] - [ 0.008365910000000, -0.152907610000000, -2.324761610000000 ]- # 3 (O) - [ -1.550960780000000, 0.137888430000000, 0.092119830000000 ] - [ 0.014245570000000, -1.736079780000000, -0.283728800000000 ] - [ -0.152907610000000, 0.008365910000000, -2.324761610000000 ]- # 4 (O) - [ -1.550960780000000, -0.137888430000000, -0.092119830000000 ] - [ -0.014245570000000, -1.736079780000000, -0.283728800000000 ] - [ 0.152907610000000, 0.008365910000000, -2.324761610000000 ]- # 5 (O) - [ -1.736079780000000, -0.014245570000000, -0.283728800000000 ] - [ -0.137888430000000, -1.550960780000000, -0.092119830000000 ] - [ 0.008365910000000, 0.152907610000000, -2.324761610000000 ]- # 6 (O) - [ -1.550960780000000, 0.137888430000000, -0.092119830000000 ] - [ 0.014245570000000, -1.736079780000000, 0.283728800000000 ] - [ 0.152907610000000, -0.008365910000000, -2.324761610000000 ]- # 7 (O) - [ -1.550960780000000, -0.137888430000000, 0.092119830000000 ] - [ -0.014245570000000, -1.736079780000000, 0.283728800000000 ] - [ -0.152907610000000, -0.008365910000000, -2.324761610000000 ]- # 8 (O) - [ -1.736079780000000, -0.014245570000000, 0.283728800000000 ] - [ -0.137888430000000, -1.550960780000000, 0.092119830000000 ] - [ -0.008365910000000, -0.152907610000000, -2.324761610000000 ]- # 9 (Ag) - [ 1.170567940000000, 0.451618060000000, 0.503877570000000 ] - [ 0.343228270000000, 0.602487190000000, 0.110979590000000 ] - [ 0.614127630000000, 0.307398220000000, 0.989409810000000 ]- # 10 (Ag) - [ 1.170567940000000, -0.451618060000000, -0.503877570000000 ] - [ -0.343228270000000, 0.602487190000000, 0.110979590000000 ] - [ -0.614127630000000, 0.307398220000000, 0.989409810000000 ]- # 11 (Ag) - [ 0.602487190000000, -0.343228270000000, 0.110979590000000 ] - [ -0.451618060000000, 1.170567940000000, -0.503877570000000 ] - [ 0.307398220000000, -0.614127630000000, 0.989409810000000 ]- # 12 (Ag) - [ 0.602487190000000, -0.343228270000000, -0.110979590000000 ] - [ -0.451618060000000, 1.170567940000000, 0.503877570000000 ] - [ -0.307398220000000, 0.614127630000000, 0.989409810000000 ]- # 13 (Ag) - [ 0.602487190000000, 0.343228270000000, 0.110979590000000 ] - [ 0.451618060000000, 1.170567940000000, 0.503877570000000 ] - [ 0.307398220000000, 0.614127630000000, 0.989409810000000 ]- # 14 (Ag) - [ 1.170567940000000, -0.451618060000000, 0.503877570000000 ] - [ -0.343228270000000, 0.602487190000000, -0.110979590000000 ] - [ 0.614127630000000, -0.307398220000000, 0.989409810000000 ]- # 15 (Ag) - [ 1.170567940000000, 0.451618060000000, -0.503877570000000 ] - [ 0.343228270000000, 0.602487190000000, -0.110979590000000 ] - [ -0.614127630000000, -0.307398220000000, 0.989409810000000 ]- # 16 (Ag) - [ 0.602487190000000, 0.343228270000000, -0.110979590000000 ] - [ 0.451618060000000, 1.170567940000000, -0.503877570000000 ] - [ -0.307398220000000, -0.614127630000000, 0.989409810000000 ]- # 17 (Hg) - [ 1.513985430000000, 0.114738460000000, -0.181781080000000 ] - [ 0.114738460000000, 1.513985430000000, 0.181781080000000 ] - [ -0.308539770000000, 0.308539770000000, 2.670703620000000 ]- # 18 (Hg) - [ 1.513985430000000, -0.114738460000000, -0.181781080000000 ] - [ -0.114738460000000, 1.513985430000000, -0.181781080000000 ] - [ -0.308539770000000, -0.308539770000000, 2.670703620000000 ]- # 19 (Hg) - [ 1.513985430000000, -0.114738460000000, 0.181781080000000 ] - [ -0.114738460000000, 1.513985430000000, 0.181781080000000 ] - [ 0.308539770000000, 0.308539770000000, 2.670703620000000 ]- # 20 (Hg) - [ 1.513985430000000, 0.114738460000000, 0.181781080000000 ] - [ 0.114738460000000, 1.513985430000000, -0.181781080000000 ] - [ 0.308539770000000, -0.308539770000000, 2.670703620000000 ]dielectric_constant: - 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