# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7ef6a7e-cfe3-4115-982d-55ed15c32e92/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 Cs6Si2O7 / P2_1/c (14) / materials id 18315](https://mdr.nims.go.jp/datasets/f134af8d-6392-48c4-9720-3911d46f76de) ## 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: - [ 7.088331020000000, 0.000000000000000, 0.029722870000000 ] # a - [ 0.000000000000000, 9.498237059999999, 0.000000000000000 ] # b - 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symbol: Cs # 89 coordinates: [ 0.353267445000000, 0.263036635000000, 0.955620590000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.853267445000000, 0.263036635000000, 0.955620590000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.353267445000000, 0.763036635000000, 0.955620590000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.853267445000000, 0.763036635000000, 0.955620590000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.353267445000000, 0.486963365000000, 0.455620590000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.853267445000000, 0.486963365000000, 0.455620590000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.353267445000000, 0.986963365000000, 0.455620590000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.853267445000000, 0.986963365000000, 0.455620590000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.146732555000000, 0.236963365000000, 0.044379410000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.646732555000000, 0.236963365000000, 0.044379410000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.146732555000000, 0.736963365000000, 0.044379410000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.646732555000000, 0.736963365000000, 0.044379410000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.057726250000000, 0.362686955000000, 0.727349760000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.557726250000000, 0.362686955000000, 0.727349760000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.057726250000000, 0.862686955000000, 0.727349760000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.557726250000000, 0.862686955000000, 0.727349760000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.442273750000000, 0.112686955000000, 0.772650240000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.942273750000000, 0.112686955000000, 0.772650240000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.442273750000000, 0.612686955000000, 0.772650240000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.942273750000000, 0.612686955000000, 0.772650240000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.442273750000000, 0.137313045000000, 0.272650240000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.942273750000000, 0.137313045000000, 0.272650240000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.442273750000000, 0.637313045000000, 0.272650240000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.942273750000000, 0.637313045000000, 0.272650240000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.057726250000000, 0.387313045000000, 0.227349760000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 114 coordinates: [ 0.557726250000000, 0.387313045000000, 0.227349760000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 115 coordinates: [ 0.057726250000000, 0.887313045000000, 0.227349760000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 116 coordinates: [ 0.557726250000000, 0.887313045000000, 0.227349760000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 117 coordinates: [ 0.258660820000000, 0.072910205000000, 0.904197140000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 118 coordinates: [ 0.758660820000000, 0.072910205000000, 0.904197140000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 119 coordinates: [ 0.258660820000000, 0.572910205000000, 0.904197140000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 120 coordinates: [ 0.758660820000000, 0.572910205000000, 0.904197140000000 ] mass: 132.905452 reduced_to: 117born_effective_charge:- # 1 (O) - [ -2.001224720000000, 0.226583810000000, -0.124658130000000 ] - [ 0.322057290000000, -2.221771840000000, 0.312732510000000 ] - [ -0.105084430000000, 0.234429080000000, -1.786856560000000 ]- # 2 (O) - [ -1.284474370000000, -0.326329190000000, -0.355284290000000 ] - [ -0.250126980000000, -2.579591350000000, -1.030457510000000 ] - [ -0.366147770000000, -0.993465020000000, -2.363794200000000 ]- # 3 (O) - [ -1.284474370000000, 0.326329190000000, -0.355284290000000 ] - [ 0.250126980000000, -2.579591350000000, 1.030457510000000 ] - [ -0.366147770000000, 0.993465020000000, -2.363794200000000 ]- # 4 (O) - [ -1.736334470000000, -0.083223880000000, 0.212661120000000 ] - [ 0.001806100000000, -1.885861130000000, 0.242097160000000 ] - [ 0.298922140000000, 0.278258290000000, -2.316874070000000 ]- # 5 (O) - [ -2.001224720000000, -0.226583810000000, -0.124658130000000 ] - [ -0.322057290000000, -2.221771840000000, -0.312732510000000 ] - [ -0.105084430000000, -0.234429080000000, -1.786856560000000 ]- # 6 (O) - [ -2.001224720000000, 0.226583810000000, -0.124658130000000 ] - [ 0.322057290000000, -2.221771840000000, 0.312732510000000 ] - [ -0.105084430000000, 0.234429080000000, -1.786856560000000 ]- # 7 (O) - [ -2.001224720000000, -0.226583810000000, -0.124658130000000 ] - [ -0.322057290000000, -2.221771840000000, -0.312732510000000 ] - [ -0.105084430000000, -0.234429080000000, -1.786856560000000 ]- # 8 (O) - [ -2.457826900000000, 0.108125390000000, -0.022045200000000 ] - [ 0.129205900000000, -1.822913630000000, 0.022168730000000 ] - [ -0.068626110000000, 0.015710880000000, -1.564799510000000 ]- # 9 (O) - [ -2.457826900000000, -0.108125390000000, -0.022045200000000 ] - [ -0.129205900000000, -1.822913630000000, -0.022168730000000 ] - [ -0.068626110000000, -0.015710880000000, -1.564799510000001 ]- # 10 (O) - [ -2.457826900000000, 0.108125390000000, -0.022045200000000 ] - [ 0.129205900000000, -1.822913630000000, 0.022168730000000 ] - [ -0.068626110000000, 0.015710880000000, -1.564799510000001 ]- # 11 (O) - [ -2.457826900000000, -0.108125390000000, -0.022045200000000 ] - [ -0.129205900000000, -1.822913630000000, -0.022168730000000 ] - [ -0.068626110000000, -0.015710880000000, -1.564799510000001 ]- # 12 (O) - [ -1.736334470000000, 0.083223880000000, 0.212661120000000 ] - [ -0.001806100000000, -1.885861130000000, -0.242097160000000 ] - [ 0.298922140000000, -0.278258290000000, -2.316874070000000 ]- # 13 (O) - [ -1.736334470000000, -0.083223880000000, 0.212661120000000 ] - [ 0.001806100000000, -1.885861130000000, 0.242097160000000 ] - [ 0.298922140000000, 0.278258290000000, -2.316874070000000 ]- # 14 (O) - [ -1.736334470000000, 0.083223880000000, 0.212661120000000 ] - [ -0.001806100000000, -1.885861130000000, -0.242097160000000 ] - [ 0.298922140000000, -0.278258290000000, -2.316874070000000 ]- # 15 (Si) - [ 2.692042190000000, -0.087336310000000, 0.080889810000000 ] - [ -0.030849270000000, 2.884716990000000, -0.099791120000000 ] - [ 0.051921670000000, -0.077733600000000, 2.964327200000000 ]- # 16 (Si) - [ 2.692042190000000, 0.087336310000000, 0.080889810000000 ] - [ 0.030849270000000, 2.884716990000000, 0.099791120000000 ] - [ 0.051921670000000, 0.077733600000000, 2.964327200000000 ]- # 17 (Si) - [ 2.692042190000000, -0.087336310000000, 0.080889810000000 ] - [ -0.030849270000000, 2.884716990000000, -0.099791120000000 ] - [ 0.051921670000000, -0.077733600000000, 2.964327200000000 ]- # 18 (Si) - [ 2.692042190000000, 0.087336310000000, 0.080889810000000 ] - [ 0.030849270000000, 2.884716990000000, 0.099791120000000 ] - [ 0.051921670000000, 0.077733600000000, 2.964327200000000 ]- # 19 (Cs) - [ 1.444013510000000, 0.147342940000000, 0.092751240000000 ] - [ 0.161133430000000, 1.446274560000000, 0.093089900000000 ] - [ 0.099877910000000, 0.079796050000000, 1.225133360000000 ]- # 20 (Cs) - [ 1.444013510000000, -0.147342940000000, 0.092751240000000 ] - [ -0.161133430000000, 1.446274560000000, -0.093089900000000 ] - [ 0.099877910000000, -0.079796050000000, 1.225133360000000 ]- # 21 (Cs) - [ 1.444013510000000, 0.147342940000000, 0.092751240000000 ] - [ 0.161133430000000, 1.446274560000000, 0.093089900000000 ] - [ 0.099877910000000, 0.079796050000000, 1.225133360000000 ]- # 22 (Cs) - [ 1.287899200000000, -0.065781300000000, 0.093553080000000 ] - [ -0.084028000000000, 1.558215210000000, 0.011429470000000 ] - [ 0.089747970000000, 0.003127570000000, 1.327044600000000 ]- # 23 (Cs) - [ 1.287899200000000, 0.065781300000000, 0.093553080000000 ] - [ 0.084028000000000, 1.558215210000000, -0.011429470000000 ] - [ 0.089747970000000, -0.003127570000000, 1.327044600000000 ]- # 24 (Cs) - [ 1.287899200000000, -0.065781300000000, 0.093553080000000 ] - [ -0.084028000000000, 1.558215210000000, 0.011429470000000 ] - [ 0.089747970000000, 0.003127570000000, 1.327044600000000 ]- # 25 (Cs) - [ 1.287899200000000, 0.065781300000000, 0.093553080000000 ] - [ 0.084028000000000, 1.558215210000000, -0.011429470000000 ] - [ 0.089747970000000, -0.003127570000000, 1.327044600000000 ]- # 26 (Cs) - [ 1.413668370000000, -0.161856260000000, -0.155509790000000 ] - [ -0.161422390000000, 1.331135530000000, 0.092619620000000 ] - [ -0.183685250000000, 0.093859240000000, 1.333922070000000 ]- # 27 (Cs) - [ 1.413668370000000, 0.161856260000000, -0.155509790000000 ] - [ 0.161422390000000, 1.331135530000000, -0.092619620000000 ] - [ -0.183685250000000, -0.093859240000000, 1.333922070000000 ]- # 28 (Cs) - [ 1.413668370000000, -0.161856260000000, -0.155509790000000 ] - [ -0.161422390000000, 1.331135530000000, 0.092619620000000 ] - [ -0.183685250000000, 0.093859240000000, 1.333922070000000 ]- # 29 (Cs) - [ 1.413668370000000, 0.161856260000000, -0.155509790000000 ] - [ 0.161422390000000, 1.331135530000000, -0.092619620000000 ] - [ -0.183685250000000, -0.093859240000000, 1.333922070000000 ]- # 30 (Cs) - [ 1.444013510000000, -0.147342940000000, 0.092751240000000 ] - [ -0.161133430000000, 1.446274560000000, -0.093089900000000 ] - [ 0.099877910000000, -0.079796050000000, 1.225133360000000 ]dielectric_constant: - [ 3.195015160000000, 0.000000000000000, 0.016236530000000 ] - [ 0.000000000000000, 3.239515170000000, 0.000000000000000 ] - [ 0.016230750000000, 0.000000000000000, 3.184773460000000 ]displacements:- atom: 1 displacement: [ 0.0099999120860527, 0.0000000000000000, 0.0000419317447374 ] forces: - [ -0.1063503000000000, 0.0909874300000000, -0.0356822900000000 ] - [ 0.0016195900000000, -0.0002096200000000, -0.0003604300000000 ] - 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