# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f8d9296-8b20-4a4a-91ae-ddcc7a9ef668/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 Cs2Hg6S7 / P4_2nm (102) / materials id 17905](https://mdr.nims.go.jp/datasets/8c2193f4-773d-471f-ad3f-0b3a5633781e) ## 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_2nm" number: 102 Hall_symbol: "P 4n -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 13.945165780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.945165780000000, 0.000000000000000 ] # b - 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symbol: Hg # 98 coordinates: [ 0.652746900000000, 0.924068320000000, 0.431416242500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.652746900000000, 0.924068320000000, 0.681416242500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.652746900000000, 0.924068320000000, 0.931416242500000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.347253100000000, 0.075931680000000, 0.181416242500000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 102 coordinates: [ 0.347253100000000, 0.075931680000000, 0.431416242500000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 103 coordinates: [ 0.347253100000000, 0.075931680000000, 0.681416242500000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 104 coordinates: [ 0.347253100000000, 0.075931680000000, 0.931416242500000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 105 coordinates: [ 0.847253100000000, 0.424068320000000, 0.056416242500000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 106 coordinates: [ 0.847253100000000, 0.424068320000000, 0.306416242500000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 107 coordinates: [ 0.847253100000000, 0.424068320000000, 0.556416242500000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 108 coordinates: [ 0.847253100000000, 0.424068320000000, 0.806416242500000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 109 coordinates: [ 0.075931680000000, 0.347253100000000, 0.181416242500000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 110 coordinates: [ 0.075931680000000, 0.347253100000000, 0.431416242500000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 111 coordinates: [ 0.075931680000000, 0.347253100000000, 0.681416242500000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 112 coordinates: [ 0.075931680000000, 0.347253100000000, 0.931416242500000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 113 coordinates: [ 0.924068320000000, 0.652746900000000, 0.181416242500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 114 coordinates: [ 0.924068320000000, 0.652746900000000, 0.431416242500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 115 coordinates: [ 0.924068320000000, 0.652746900000000, 0.681416242500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 116 coordinates: [ 0.924068320000000, 0.652746900000000, 0.931416242500000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 117 coordinates: [ 0.152746900000000, 0.575931680000000, 0.056416242500000 ] mass: 200.590000 reduced_to: 117 - symbol: Hg # 118 coordinates: [ 0.152746900000000, 0.575931680000000, 0.306416242500000 ] mass: 200.590000 reduced_to: 117 - symbol: Hg # 119 coordinates: [ 0.152746900000000, 0.575931680000000, 0.556416242500000 ] mass: 200.590000 reduced_to: 117 - symbol: Hg # 120 coordinates: [ 0.152746900000000, 0.575931680000000, 0.806416242500000 ] mass: 200.590000 reduced_to: 117born_effective_charge:- # 1 (S) - [ -3.019838040000000, 1.015688120000000, 0.017601240000000 ] - [ 1.015688110000000, -3.019838040000000, 0.017601240000000 ] - [ 0.202775530000000, 0.202775530000000, -2.262781580000000 ]- # 2 (S) - [ -3.019838040000000, -1.015688110000000, -0.017601240000000 ] - [ -1.015688120000000, -3.019838040000000, 0.017601240000000 ] - [ -0.202775530000000, 0.202775530000000, -2.262781580000000 ]- # 3 (S) - [ -3.019838040000000, -1.015688110000000, 0.017601240000000 ] - [ -1.015688120000000, -3.019838040000000, -0.017601240000000 ] - [ 0.202775530000000, -0.202775530000000, -2.262781580000000 ]- # 4 (S) - [ -3.019838040000000, 1.015688120000000, -0.017601240000000 ] - [ 1.015688110000000, -3.019838040000000, -0.017601240000000 ] - [ -0.202775530000000, -0.202775530000000, -2.262781580000000 ]- # 5 (S) - [ -1.763368220000000, 0.788530400000000, 0.000000000000000 ] - [ 0.788530400000000, -1.763368220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.528056930000000 ]- # 6 (S) - [ -1.763368220000000, -0.788530400000000, 0.000000000000000 ] - [ -0.788530400000000, -1.763368220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.528056930000000 ]- # 7 (S) - [ -1.843400450000000, 0.303620130000000, -0.052806370000000 ] - [ 0.431710940000000, -3.329529900000000, -0.035426010000000 ] - [ -0.121551170000000, -0.044390890000000, -4.130386050000000 ]- # 8 (S) - [ -1.843400450000000, 0.303620130000000, 0.052806370000000 ] - [ 0.431710940000000, -3.329529900000000, 0.035426010000000 ] - [ 0.121551170000000, 0.044390890000000, -4.130386050000000 ]- # 9 (S) - [ -3.329529900000000, -0.431710940000000, -0.035426010000000 ] - [ -0.303620130000000, -1.843400450000000, 0.052806370000000 ] - [ -0.044390890000000, 0.121551170000000, -4.130386050000000 ]- # 10 (S) - [ -3.329529900000000, -0.431710940000000, 0.035426010000000 ] - [ -0.303620130000000, -1.843400450000000, -0.052806370000000 ] - [ 0.044390890000000, -0.121551170000000, -4.130386050000000 ]- # 11 (S) - [ -3.329529900000000, 0.431710940000000, 0.035426010000000 ] - [ 0.303620130000000, -1.843400450000000, 0.052806370000000 ] - [ 0.044390890000000, 0.121551170000000, -4.130386050000000 ]- # 12 (S) - [ -1.843400450000000, -0.303620130000000, -0.052806370000000 ] - [ -0.431710940000000, -3.329529900000000, 0.035426010000000 ] - [ -0.121551170000000, 0.044390890000000, -4.130386050000000 ]- # 13 (S) - [ -3.329529900000000, 0.431710940000000, -0.035426010000000 ] - [ 0.303620130000000, -1.843400450000000, -0.052806370000000 ] - [ -0.044390890000000, -0.121551170000000, -4.130386050000000 ]- # 14 (S) - [ -1.843400450000000, -0.303620130000000, 0.052806370000000 ] - [ -0.431710940000000, -3.329529900000000, -0.035426010000000 ] - [ 0.121551170000000, -0.044390890000000, -4.130386050000000 ]- # 15 (Cs) - [ 1.550811620000000, 0.122124670000000, 0.042016820000000 ] - [ 0.122124670000000, 1.550811620000000, -0.042016820000000 ] - [ 0.091158970000000, -0.091158970000000, 1.377269580000000 ]- # 16 (Cs) - [ 1.550811620000000, -0.122124670000000, -0.042016820000000 ] - [ -0.122124670000000, 1.550811620000000, -0.042016820000000 ] - [ -0.091158970000000, -0.091158970000000, 1.377269580000000 ]- # 17 (Cs) - [ 1.550811620000000, -0.122124670000000, 0.042016820000000 ] - [ -0.122124670000000, 1.550811620000000, 0.042016820000000 ] - [ 0.091158970000000, 0.091158970000000, 1.377269580000000 ]- # 18 (Cs) - [ 1.550811620000000, 0.122124670000000, -0.042016820000000 ] - [ 0.122124670000000, 1.550811620000000, 0.042016820000000 ] - [ -0.091158970000000, 0.091158970000000, 1.377269580000000 ]- # 19 (Hg) - [ 1.565117040000000, 0.712672470000000, -0.359781940000000 ] - [ 0.712672470000000, 1.565117040000000, -0.359781940000000 ] - [ -0.071492750000000, -0.071492750000000, 2.532350450000000 ]- # 20 (Hg) - [ 1.565117040000000, -0.712672470000000, 0.359781940000000 ] - [ -0.712672470000000, 1.565117040000000, -0.359781940000000 ] - [ 0.071492750000000, -0.071492750000000, 2.532350450000000 ]- # 21 (Hg) - [ 1.565117040000000, -0.712672470000000, -0.359781940000000 ] - [ -0.712672470000000, 1.565117040000000, 0.359781940000000 ] - [ -0.071492750000000, 0.071492750000000, 2.532350450000000 ]- # 22 (Hg) - [ 1.565117040000000, 0.712672470000000, 0.359781940000000 ] - [ 0.712672470000000, 1.565117040000000, 0.359781940000000 ] - [ 0.071492750000000, 0.071492750000000, 2.532350450000000 ]- # 23 (Hg) - [ 2.496545990000000, -0.071076860000000, -0.032091050000000 ] - [ -0.157641440000000, 3.461977830000000, -0.049883830000000 ] - [ 0.045984420000000, 0.038350720000000, 3.688981060000000 ]- # 24 (Hg) - [ 2.496545990000000, -0.071076860000000, 0.032091050000000 ] - [ -0.157641440000000, 3.461977830000000, 0.049883830000000 ] - [ -0.045984420000000, -0.038350720000000, 3.688981060000000 ]- # 25 (Hg) - [ 3.461977830000000, 0.157641440000000, -0.049883830000000 ] - [ 0.071076860000000, 2.496545990000000, 0.032091050000000 ] - [ 0.038350720000000, -0.045984420000000, 3.688981060000000 ]- # 26 (Hg) - [ 3.461977830000000, 0.157641440000000, 0.049883830000000 ] - [ 0.071076860000000, 2.496545990000000, -0.032091050000000 ] - [ -0.038350720000000, 0.045984420000000, 3.688981060000000 ]- # 27 (Hg) - [ 3.461977830000000, -0.157641440000000, 0.049883830000000 ] - [ -0.071076860000000, 2.496545990000000, 0.032091050000000 ] - [ -0.038350720000000, -0.045984420000000, 3.688981060000000 ]- # 28 (Hg) - [ 2.496545990000000, 0.071076860000000, -0.032091050000000 ] - [ 0.157641440000000, 3.461977830000000, 0.049883830000000 ] - [ 0.045984420000000, -0.038350720000000, 3.688981060000000 ]- # 29 (Hg) - [ 2.496545990000000, 0.071076860000000, 0.032091050000000 ] - [ 0.157641440000000, 3.461977830000000, -0.049883830000000 ] - [ -0.045984420000000, 0.038350720000000, 3.688981060000000 ]- # 30 (Hg) - [ 3.461977830000000, -0.157641440000000, -0.049883830000000 ] - [ -0.071076860000000, 2.496545990000000, -0.032091050000000 ] - [ 0.038350720000000, 0.045984420000000, 3.688981060000000 ]dielectric_constant: - [ 10.604210390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.604210390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 18.729430820000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0564960100000000, -0.0091948800000000, 0.0284568300000000 ] - 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