# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a5efd045-056b-4365-9801-b69ee2fdcefe/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 Rb6Ge2O7 / P2_1/c (14) / materials id 18224](https://mdr.nims.go.jp/datasets/2c2e2383-147b-49f3-8527-ba1074bb5e70) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.842592650000000, 0.000000000000000, 0.006058830000000 ] # a - [ 0.000000000000000, 9.445897970000001, 0.000000000000000 ] # b - 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symbol: Rb # 117 coordinates: [ 0.300494480000000, 0.357074600000000, 0.220554130000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.800494480000000, 0.357074600000000, 0.220554130000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.300494480000000, 0.857074600000000, 0.220554130000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 120 coordinates: [ 0.800494480000000, 0.857074600000000, 0.220554130000000 ] mass: 85.467800 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.782316620000000, 0.251625220000000, -0.133754620000000 ] - [ 0.350405240000000, -2.076640750000000, 0.306027050000000 ] - [ -0.094957470000000, 0.164287420000000, -1.572469800000000 ]- # 2 (O) - [ -1.247567830000000, -0.352961220000000, -0.390608180000000 ] - [ -0.356258260000000, -2.586671170000000, -1.179624110000000 ] - [ -0.428449390000000, -1.112222440000000, -2.307918460000000 ]- # 3 (O) - [ -1.247567830000000, 0.352961220000000, -0.390608180000000 ] - [ 0.356258260000000, -2.586671170000000, 1.179624110000000 ] - [ -0.428449390000000, 1.112222440000000, -2.307918460000000 ]- # 4 (O) - [ -1.552628480000000, -0.046723790000000, 0.226458110000000 ] - [ -0.015339360000000, -1.609863420000000, 0.183614790000000 ] - [ 0.305063610000000, 0.258468520000000, -2.235340440000000 ]- # 5 (O) - [ -1.782316620000000, -0.251625220000000, -0.133754620000000 ] - [ -0.350405240000000, -2.076640750000000, -0.306027050000000 ] - [ -0.094957470000000, -0.164287420000000, -1.572469800000000 ]- # 6 (O) - [ -1.782316620000000, 0.251625220000000, -0.133754620000000 ] - [ 0.350405240000000, -2.076640750000000, 0.306027050000000 ] - [ -0.094957470000000, 0.164287420000000, -1.572469800000000 ]- # 7 (O) - [ -1.782316620000000, -0.251625220000000, -0.133754620000000 ] - [ -0.350405240000000, -2.076640750000000, -0.306027050000000 ] - [ -0.094957470000000, -0.164287420000000, -1.572469800000000 ]- # 8 (O) - [ -2.356887530000000, 0.125566400000000, 0.053512740000000 ] - [ 0.197421770000000, -1.562418090000000, 0.031909280000000 ] - [ -0.039868590000000, 0.019983750000000, -1.461386170000000 ]- # 9 (O) - [ -2.356887530000000, -0.125566400000000, 0.053512740000000 ] - [ -0.197421770000000, -1.562418090000000, -0.031909280000000 ] - [ -0.039868590000000, -0.019983750000000, -1.461386170000000 ]- # 10 (O) - [ -2.356887530000000, 0.125566400000000, 0.053512740000000 ] - [ 0.197421770000000, -1.562418090000000, 0.031909280000000 ] - [ -0.039868590000000, 0.019983750000000, -1.461386170000000 ]- # 11 (O) - [ -2.356887530000000, -0.125566400000000, 0.053512740000000 ] - [ -0.197421770000000, -1.562418090000000, -0.031909280000000 ] - [ -0.039868590000000, -0.019983750000000, -1.461386170000000 ]- # 12 (O) - [ -1.552628480000000, 0.046723790000000, 0.226458110000000 ] - [ 0.015339360000000, -1.609863420000000, -0.183614790000000 ] - [ 0.305063610000000, -0.258468520000000, -2.235340440000000 ]- # 13 (O) - [ -1.552628480000000, -0.046723790000000, 0.226458110000000 ] - [ -0.015339360000000, -1.609863420000000, 0.183614790000000 ] - [ 0.305063610000000, 0.258468520000000, -2.235340440000000 ]- # 14 (O) - [ -1.552628480000000, 0.046723790000000, 0.226458110000000 ] - [ 0.015339360000000, -1.609863420000000, -0.183614790000000 ] - [ 0.305063610000000, -0.258468520000000, -2.235340440000000 ]- # 15 (Ge) - [ 2.630053680000000, -0.079587610000000, 0.092257230000000 ] - [ -0.083613830000000, 2.854419400000000, -0.227894870000000 ] - [ 0.080410560000000, -0.219782050000000, 2.905459830000000 ]- # 16 (Ge) - [ 2.630053680000000, 0.079587610000000, 0.092257230000000 ] - [ 0.083613830000000, 2.854419400000000, 0.227894870000000 ] - [ 0.080410560000000, 0.219782050000000, 2.905459830000000 ]- # 17 (Ge) - [ 2.630053680000000, -0.079587610000000, 0.092257230000000 ] - [ -0.083613830000000, 2.854419400000000, -0.227894870000000 ] - [ 0.080410560000000, -0.219782050000000, 2.905459830000000 ]- # 18 (Ge) - [ 2.630053680000000, 0.079587610000000, 0.092257230000000 ] - [ 0.083613830000000, 2.854419400000000, 0.227894870000000 ] - [ 0.080410560000000, 0.219782050000000, 2.905459830000000 ]- # 19 (Rb) - [ 1.228364770000000, 0.087761650000000, -0.066504160000000 ] - [ 0.118704350000000, 1.139309410000000, -0.092210290000000 ] - [ -0.111365610000000, -0.104779000000000, 1.203618030000000 ]- # 20 (Rb) - [ 1.228364770000000, -0.087761650000000, -0.066504160000000 ] - [ -0.118704350000000, 1.139309410000000, 0.092210290000000 ] - [ -0.111365610000000, 0.104779000000000, 1.203618030000000 ]- # 21 (Rb) - [ 1.228364770000000, 0.087761650000000, -0.066504160000000 ] - [ 0.118704350000000, 1.139309410000000, -0.092210290000000 ] - [ -0.111365610000000, -0.104779000000000, 1.203618030000000 ]- # 22 (Rb) - [ 1.318012930000000, 0.113627740000000, -0.008958130000000 ] - [ 0.104464500000000, 1.195768800000000, 0.063092660000000 ] - [ 0.041089160000000, 0.055506320000000, 1.114643250000000 ]- # 23 (Rb) - [ 1.318012930000000, -0.113627740000000, -0.008958130000000 ] - [ -0.104464500000000, 1.195768800000000, -0.063092660000000 ] - [ 0.041089160000000, -0.055506320000000, 1.114643250000000 ]- # 24 (Rb) - [ 1.318012930000000, 0.113627740000000, -0.008958130000000 ] - [ 0.104464500000000, 1.195768800000000, 0.063092660000000 ] - [ 0.041089160000000, 0.055506320000000, 1.114643250000000 ]- # 25 (Rb) - [ 1.318012930000000, -0.113627740000000, -0.008958130000000 ] - [ -0.104464500000000, 1.195768800000000, -0.063092660000000 ] - [ 0.041089160000000, -0.055506320000000, 1.114643250000000 ]- # 26 (Rb) - [ 1.139185150000000, 0.037748900000000, 0.032292930000000 ] - [ 0.047519830000000, 1.352760260000000, -0.015594180000000 ] - [ 0.033853050000000, 0.024192810000000, 1.199434530000000 ]- # 27 (Rb) - [ 1.139185150000000, -0.037748900000000, 0.032292930000000 ] - [ -0.047519830000000, 1.352760260000000, 0.015594180000000 ] - [ 0.033853050000000, -0.024192810000000, 1.199434530000000 ]- # 28 (Rb) - [ 1.139185150000000, 0.037748900000000, 0.032292930000000 ] - [ 0.047519830000000, 1.352760260000000, -0.015594180000000 ] - [ 0.033853050000000, 0.024192810000000, 1.199434530000000 ]- # 29 (Rb) - [ 1.139185150000000, -0.037748900000000, 0.032292930000000 ] - [ -0.047519830000000, 1.352760260000000, 0.015594180000000 ] - [ 0.033853050000000, -0.024192810000000, 1.199434530000000 ]- # 30 (Rb) - [ 1.228364770000000, -0.087761650000000, -0.066504160000000 ] - [ -0.118704350000000, 1.139309410000000, 0.092210290000000 ] - [ -0.111365610000000, 0.104779000000000, 1.203618030000000 ]dielectric_constant: - [ 2.874663270000000, 0.000000000000000, 0.007402700000000 ] - [ 0.000000000000000, 2.889110200000000, 0.000000000000000 ] - [ 0.007400550000000, 0.000000000000000, 2.884019790000000 ]displacements:- atom: 1 displacement: [ 0.0099999960798209, 0.0000000000000000, 0.0000088545788632 ] forces: - [ -0.0921655200000000, 0.0762575300000000, -0.0320149400000000 ] - [ 0.0020558800000000, 0.0002042300000000, 0.0001214900000000 ] - [ 0.0001811300000000, 0.0001024300000000, 0.0000040800000000 ] - [ 0.0003727500000000, 0.0001301600000000, 0.0000290400000000 ] - [ -0.0002693600000000, -0.0002663300000000, -0.0001988100000000 ] - [ 0.0001123800000000, -0.0001658100000000, -0.0000466800000000 ] - 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