# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ca2a61c0-0b61-47e6-b813-e1e4c56ab6d9/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 Rb6Si2O7 / P2_1/c (14) / materials id 18483](https://mdr.nims.go.jp/datasets/ee451972-2b57-4fce-80d1-b375d1bfae75) ## 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: - [ 6.767719480000000, 0.000000000000000, 0.005370870000000 ] # a - [ 0.000000000000000, 9.224773960000000, 0.000000000000000 ] # b - 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symbol: Rb # 117 coordinates: [ 0.010809305000000, 0.073825375000000, 0.408576470000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.510809305000000, 0.073825375000000, 0.408576470000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.010809305000000, 0.573825375000000, 0.408576470000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 120 coordinates: [ 0.510809305000000, 0.573825375000000, 0.408576470000000 ] mass: 85.467800 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.790877940000000, 0.261450960000000, -0.124604310000000 ] - [ 0.344635370000000, -2.058333880000000, 0.289341810000000 ] - [ -0.103904090000000, 0.194888290000000, -1.603980800000000 ]- # 2 (O) - [ -1.205980480000000, -0.336924000000000, -0.347285730000000 ] - [ -0.300691780000000, -2.459531600000000, -1.071222220000000 ] - [ -0.373114790000000, -1.043807630000000, -2.222511070000000 ]- # 3 (O) - [ -1.205980480000000, 0.336924000000000, -0.347285730000000 ] - [ 0.300691780000000, -2.459531600000000, 1.071222220000000 ] - [ -0.373114790000000, 1.043807630000000, -2.222511070000000 ]- # 4 (O) - [ -1.577948250000000, -0.075489550000000, 0.227897020000000 ] - [ -0.022472920000000, -1.649015710000000, 0.211912760000000 ] - [ 0.312312810000000, 0.254387210000000, -2.189970150000000 ]- # 5 (O) - [ -1.790877940000000, -0.261450960000000, -0.124604310000000 ] - [ -0.344635370000000, -2.058333880000000, -0.289341810000000 ] - [ -0.103904090000000, -0.194888290000000, -1.603980800000000 ]- # 6 (O) - [ -1.790877940000000, 0.261450960000000, -0.124604310000000 ] - [ 0.344635370000000, -2.058333880000000, 0.289341810000000 ] - [ -0.103904090000000, 0.194888290000000, -1.603980800000000 ]- # 7 (O) - [ -1.790877940000000, -0.261450960000000, -0.124604310000000 ] - [ -0.344635370000000, -2.058333880000000, -0.289341810000000 ] - [ -0.103904090000000, -0.194888290000000, -1.603980800000000 ]- # 8 (O) - [ -2.333836670000000, 0.121858100000000, 0.026318140000000 ] - [ 0.157913800000000, -1.586566380000000, 0.021768940000000 ] - [ -0.042113990000000, 0.014945640000000, -1.464611650000000 ]- # 9 (O) - [ -2.333836670000000, -0.121858100000000, 0.026318140000000 ] - [ -0.157913800000000, -1.586566380000000, -0.021768940000000 ] - [ -0.042113990000000, -0.014945640000000, -1.464611650000000 ]- # 10 (O) - [ -2.333836670000000, 0.121858100000000, 0.026318140000000 ] - [ 0.157913800000000, -1.586566380000000, 0.021768940000000 ] - [ -0.042113990000000, 0.014945640000000, -1.464611650000000 ]- # 11 (O) - [ -2.333836670000000, -0.121858100000000, 0.026318140000000 ] - [ -0.157913800000000, -1.586566380000000, -0.021768940000000 ] - [ -0.042113990000000, -0.014945640000000, -1.464611650000000 ]- # 12 (O) - [ -1.577948250000000, 0.075489550000000, 0.227897020000000 ] - [ 0.022472920000000, -1.649015710000000, -0.211912760000000 ] - [ 0.312312810000000, -0.254387210000000, -2.189970150000000 ]- # 13 (O) - [ -1.577948250000000, -0.075489550000000, 0.227897020000000 ] - [ -0.022472920000000, -1.649015710000000, 0.211912760000000 ] - [ 0.312312810000000, 0.254387210000000, -2.189970150000000 ]- # 14 (O) - [ -1.577948250000000, 0.075489550000000, 0.227897020000000 ] - [ 0.022472920000000, -1.649015710000000, -0.211912760000000 ] - [ 0.312312810000000, -0.254387210000000, -2.189970150000000 ]- # 15 (Si) - [ 2.616149110000000, -0.080052700000000, 0.060265810000000 ] - [ -0.047747310000000, 2.781574490000000, -0.140397200000000 ] - [ 0.049135950000000, -0.144009620000000, 2.823360690000000 ]- # 16 (Si) - [ 2.616149110000000, 0.080052700000000, 0.060265810000000 ] - [ 0.047747310000000, 2.781574490000000, 0.140397200000000 ] - [ 0.049135950000000, 0.144009620000000, 2.823360690000000 ]- # 17 (Si) - [ 2.616149110000000, -0.080052700000000, 0.060265810000000 ] - [ -0.047747310000000, 2.781574490000000, -0.140397200000000 ] - [ 0.049135950000000, -0.144009620000000, 2.823360690000000 ]- # 18 (Si) - [ 2.616149110000000, 0.080052700000000, 0.060265810000000 ] - [ 0.047747310000000, 2.781574490000000, 0.140397200000000 ] - [ 0.049135950000000, 0.144009620000000, 2.823360690000000 ]- # 19 (Rb) - [ 1.302382420000000, 0.105745470000000, 0.029479440000000 ] - [ 0.107328290000000, 1.234826910000000, 0.064775130000000 ] - [ 0.047503560000000, 0.059860130000000, 1.137671990000000 ]- # 20 (Rb) - [ 1.302382420000000, -0.105745470000000, 0.029479440000000 ] - [ -0.107328290000000, 1.234826910000000, -0.064775130000000 ] - [ 0.047503560000000, -0.059860130000000, 1.137671990000000 ]- # 21 (Rb) - [ 1.302382420000000, 0.105745470000000, 0.029479440000000 ] - [ 0.107328290000000, 1.234826910000000, 0.064775130000000 ] - [ 0.047503560000000, 0.059860130000000, 1.137671990000000 ]- # 22 (Rb) - [ 1.148491680000000, -0.038666460000000, 0.043542180000000 ] - [ -0.051406720000000, 1.348831850000000, 0.000650010000000 ] - [ 0.040202890000000, -0.001816610000000, 1.196362250000000 ]- # 23 (Rb) - [ 1.148491680000000, 0.038666460000000, 0.043542180000000 ] - [ 0.051406720000000, 1.348831850000000, -0.000650010000000 ] - [ 0.040202890000000, 0.001816610000000, 1.196362250000000 ]- # 24 (Rb) - [ 1.148491680000000, -0.038666460000000, 0.043542180000000 ] - [ -0.051406720000000, 1.348831850000000, 0.000650010000000 ] - [ 0.040202890000000, -0.001816610000000, 1.196362250000000 ]- # 25 (Rb) - [ 1.148491680000000, 0.038666460000000, 0.043542180000000 ] - [ 0.051406720000000, 1.348831850000000, -0.000650010000000 ] - [ 0.040202890000000, 0.001816610000000, 1.196362250000000 ]- # 26 (Rb) - [ 1.238629890000000, -0.105741560000000, -0.089255420000000 ] - [ -0.115508360000000, 1.158448540000000, 0.075470580000000 ] - [ -0.116579750000000, 0.079335800000000, 1.212423220000000 ]- # 27 (Rb) - [ 1.238629890000000, 0.105741560000000, -0.089255420000000 ] - [ 0.115508360000000, 1.158448540000000, -0.075470580000000 ] - [ -0.116579750000000, -0.079335800000000, 1.212423220000000 ]- # 28 (Rb) - [ 1.238629890000000, -0.105741560000000, -0.089255420000000 ] - [ -0.115508360000000, 1.158448540000000, 0.075470580000000 ] - [ -0.116579750000000, 0.079335800000000, 1.212423220000000 ]- # 29 (Rb) - [ 1.238629890000000, 0.105741560000000, -0.089255420000000 ] - [ 0.115508360000000, 1.158448540000000, -0.075470580000000 ] - [ -0.116579750000000, -0.079335800000000, 1.212423220000000 ]- # 30 (Rb) - [ 1.302382420000000, -0.105745470000000, 0.029479440000000 ] - [ -0.107328290000000, 1.234826910000000, -0.064775130000000 ] - [ 0.047503560000000, -0.059860130000000, 1.137671990000000 ]dielectric_constant: - [ 2.763805250000000, 0.000000000000000, 0.008063450000000 ] - [ 0.000000000000000, 2.778179590000000, 0.000000000000000 ] - [ 0.008062850000000, 0.000000000000000, 2.763844730000000 ]displacements:- atom: 1 displacement: [ 0.0099999968509875, 0.0000000000000000, 0.0000079360090568 ] forces: - [ -0.1144254800000000, 0.0931466700000000, -0.0354036700000000 ] - [ 0.0023229300000000, -0.0001279900000000, -0.0000579300000000 ] - [ 0.0003086400000000, -0.0002343200000000, -0.0001644900000000 ] - [ 0.0005508600000000, -0.0002046000000000, -0.0001292400000000 ] - [ -0.0003144600000000, -0.0002961000000000, -0.0002361100000000 ] - [ 0.0001231300000000, -0.0001620100000000, -0.0000350700000000 ] - 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