# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69644b37-da11-4dff-ac45-8858024f020f/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 Rb2S5 / P2_12_12_1 (19) / materials id 16911](https://mdr.nims.go.jp/datasets/72fab03c-d536-43a3-9423-ca35136aa884) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.492409490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.759474800000000, 0.000000000000000 ] # b - 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[ -0.089600580000000, -0.780073070000000, -0.305029820000000 ] - [ -0.141318810000000, 0.215255660000000, -0.271595290000000 ]- # 6 (S) - [ 0.474113460000000, -0.243426240000000, -0.125239280000000 ] - [ 0.089600580000000, -0.780073070000000, -0.305029820000000 ] - [ 0.141318810000000, 0.215255660000000, -0.271595290000000 ]- # 7 (S) - [ 0.474113460000000, -0.243426240000000, 0.125239280000000 ] - [ 0.089600580000000, -0.780073070000000, 0.305029820000000 ] - [ -0.141318810000000, -0.215255660000000, -0.271595290000000 ]- # 8 (S) - [ 0.474113460000000, 0.243426240000000, -0.125239280000000 ] - [ -0.089600580000000, -0.780073070000000, 0.305029820000000 ] - [ 0.141318810000000, -0.215255660000000, -0.271595290000000 ]- # 9 (S) - [ -1.196246830000000, -0.101377690000000, 0.416709070000000 ] - [ 0.339228860000000, -0.831163330000000, -0.569100170000000 ] - [ 0.374132500000000, 0.035020000000000, -1.490994360000000 ]- # 10 (S) - [ -1.196246830000000, 0.101377690000000, -0.416709070000000 ] - [ -0.339228860000000, -0.831163330000000, -0.569100170000000 ] - [ -0.374132500000000, 0.035020000000000, -1.490994360000000 ]- # 11 (S) - [ -1.196246830000000, 0.101377690000000, 0.416709070000000 ] - [ -0.339228860000000, -0.831163330000000, 0.569100170000000 ] - [ 0.374132500000000, -0.035020000000000, -1.490994360000000 ]- # 12 (S) - [ -1.196246830000000, -0.101377690000000, -0.416709070000000 ] - [ 0.339228860000000, -0.831163330000000, 0.569100170000000 ] - [ -0.374132500000000, -0.035020000000000, -1.490994360000000 ]- # 13 (S) - [ -0.107006960000000, 0.414390780000000, -0.576081160000000 ] - [ -0.260642490000000, -0.541854670000000, 0.469932340000000 ] - [ -0.597500900000000, 0.230522400000000, 0.594266700000000 ]- # 14 (S) - [ -0.107006960000000, -0.414390780000000, 0.576081160000000 ] - [ 0.260642490000000, -0.541854670000000, 0.469932340000000 ] - [ 0.597500900000000, 0.230522400000000, 0.594266700000000 ]- # 15 (S) - [ -0.107006960000000, -0.414390780000000, -0.576081160000000 ] - [ 0.260642490000000, -0.541854670000000, -0.469932340000000 ] - [ -0.597500900000000, -0.230522400000000, 0.594266700000000 ]- # 16 (S) - [ -0.107006960000000, 0.414390780000000, 0.576081160000000 ] - [ -0.260642490000000, -0.541854670000000, -0.469932340000000 ] - [ 0.597500900000000, -0.230522400000000, 0.594266700000000 ]- # 17 (S) - [ -0.302880530000000, -0.317721030000000, 0.134049550000000 ] - [ -0.405141280000000, 0.499952280000000, -0.013973660000000 ] - [ 0.101148380000000, -0.012797640000000, -0.368429670000000 ]- # 18 (S) - [ -0.302880530000000, 0.317721030000000, -0.134049550000000 ] - [ 0.405141280000000, 0.499952280000000, -0.013973660000000 ] - [ -0.101148380000000, -0.012797640000000, -0.368429670000000 ]- # 19 (S) - [ -0.302880530000000, 0.317721030000000, 0.134049550000000 ] - [ 0.405141280000000, 0.499952280000000, 0.013973660000000 ] - [ 0.101148380000000, 0.012797640000000, -0.368429670000000 ]- # 20 (S) - [ -0.302880530000000, -0.317721030000000, -0.134049550000000 ] - [ -0.405141280000000, 0.499952280000000, 0.013973660000000 ] - [ -0.101148380000000, 0.012797640000000, -0.368429670000000 ]- # 21 (Rb) - [ 1.229040020000000, 0.106908420000000, -0.034982550000000 ] - [ 0.147526070000000, 1.335668840000000, -0.186567660000000 ] - [ 0.062135540000000, -0.043218390000000, 1.290682520000000 ]- # 22 (Rb) - [ 1.229040020000000, -0.106908420000000, 0.034982550000000 ] - [ -0.147526070000000, 1.335668840000000, -0.186567660000000 ] - [ -0.062135540000000, -0.043218390000000, 1.290682520000000 ]- # 23 (Rb) - [ 1.229040020000000, -0.106908420000000, -0.034982550000000 ] - [ -0.147526070000000, 1.335668840000000, 0.186567660000000 ] - [ 0.062135540000000, 0.043218390000000, 1.290682520000000 ]- # 24 (Rb) - [ 1.229040020000000, 0.106908420000000, 0.034982550000000 ] - [ 0.147526070000000, 1.335668840000000, 0.186567660000000 ] - [ -0.062135540000000, 0.043218390000000, 1.290682520000000 ]- # 25 (Rb) - [ 1.250451550000000, -0.062151000000000, 0.034821600000000 ] - [ 0.042511960000000, 1.113095900000000, 0.144592800000000 ] - [ 0.031120020000000, 0.008850740000000, 1.203525420000000 ]- # 26 (Rb) - [ 1.250451550000000, 0.062151000000000, -0.034821600000000 ] - [ -0.042511960000000, 1.113095900000000, 0.144592800000000 ] - [ -0.031120020000000, 0.008850740000000, 1.203525420000000 ]- # 27 (Rb) - [ 1.250451550000000, 0.062151000000000, 0.034821600000000 ] - [ -0.042511960000000, 1.113095900000000, -0.144592800000000 ] - [ 0.031120020000000, -0.008850740000000, 1.203525420000000 ]- # 28 (Rb) - [ 1.250451550000000, -0.062151000000000, -0.034821600000000 ] - [ 0.042511960000000, 1.113095900000000, -0.144592800000000 ] - [ -0.031120020000000, -0.008850740000000, 1.203525420000000 ]dielectric_constant: - [ 4.563205390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.945143080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.866574030000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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