# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5aacb88b-e1c6-4392-acf2-3de2f9ecc3ae/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 Na2Sn4O9 / P-3c1 (165) / materials id 762258](https://mdr.nims.go.jp/datasets/d68a8ed4-f4d2-4759-9f10-a1b7acac88ce) ## 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: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.446979420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.723489710000000, 4.717222550000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.479747925000000, 0.300506460000000, 0.920308950000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.979747925000000, 0.300506460000000, 0.920308950000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.479747925000000, 0.800506460000000, 0.920308950000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.979747925000000, 0.800506460000000, 0.920308950000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Na) - [ 1.120859670000000, -0.014767900000000, 0.000000000000000 ] - [ 0.014767890000000, 1.120859670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.030342040000000 ]- # 2 (Na) - [ 1.120859674334495, 0.014767892492435, 0.000000000000000 ] - [ -0.014767897507565, 1.120859665665505, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.030342040000000 ]- # 3 (Na) - [ 1.120859674334495, 0.014767892492435, 0.000000000000000 ] - [ -0.014767897507565, 1.120859665665505, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.030342040000000 ]- # 4 (Na) - [ 1.120859670000000, -0.014767900000000, 0.000000000000000 ] - [ 0.014767890000000, 1.120859670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.030342040000000 ]- # 5 (Sn) - [ 3.877372000000000, -0.220888500000000, 0.000000000000000 ] - [ 0.220888500000000, 3.877372000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.716244080000000 ]- # 6 (Sn) - [ 4.026145020000000, 0.113719720000000, 0.000000000000000 ] - [ -0.113719720000000, 4.026145020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.504382410000000 ]- # 7 (Sn) - [ 3.877372000065331, 0.220888499886843, 0.000000000000000 ] - [ -0.220888500113157, 3.877371999934669, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.716244080000000 ]- # 8 (Sn) - [ 4.026145019966366, -0.113719719941743, 0.000000000000000 ] - [ 0.113719720058256, 4.026145020033635, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.504382410000000 ]- # 9 (Sn) - [ 3.877372000065331, 0.220888499886843, 0.000000000000000 ] - [ -0.220888500113157, 3.877371999934669, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.716244080000000 ]- # 10 (Sn) - [ 3.877372000000000, -0.220888500000000, 0.000000000000000 ] - [ 0.220888500000000, 3.877372000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.716244080000000 ]- # 11 (Sn) - [ 4.026145019966366, -0.113719719941743, 0.000000000000000 ] - [ 0.113719720058256, 4.026145020033635, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.504382410000000 ]- # 12 (Sn) - [ 4.026145020000000, 0.113719720000000, 0.000000000000000 ] - [ -0.113719720000000, 4.026145020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.504382410000000 ]- # 13 (O) - [ -2.259436650000000, -0.419251070000000, 0.549233310000000 ] - [ -0.419251070000000, -1.775327210000000, 0.317100000000000 ] - [ 0.654150520000000, 0.377673980000000, -1.941482500000000 ]- # 14 (O) - [ -2.243683990000000, -0.578755770000000, -0.271282920000000 ] - [ -0.533780350000000, -1.755185200000000, -0.125770000000000 ] - [ -0.413933410000000, -0.105048280000000, -2.112914930000000 ]- # 15 (O) - [ -2.243683990000000, 0.578755770000000, 0.271282920000000 ] - [ 0.533780350000000, -1.755185200000000, -0.125770000000000 ] - [ 0.413933410000000, -0.105048280000000, -2.112914930000000 ]- # 16 (O) - [ -2.259436650000000, -0.419251070000000, 0.549233310000000 ] - [ -0.419251070000000, -1.775327210000000, 0.317100000000000 ] - [ 0.654150520000000, 0.377673980000000, -1.941482500000000 ]- # 17 (O) - [ -2.359052168780537, -0.467172500583294, -0.244561474996770 ] - [ -0.512147921297706, -1.639817021219463, -0.172052900413058 ] - [ -0.297941184134930, -0.305952708412692, -2.112914930000000 ]- # 18 (O) - [ -1.395567626219462, 0.044120138869815, 0.026721445003230 ] - [ 0.089095559295265, -2.603301563780538, 0.297822900413058 ] - [ 0.115992225865070, 0.411000988412692, -2.112914930000000 ]- # 19 (O) - [ -1.533272492816192, -0.000000001769112, 0.000000000446258 ] - [ -0.000000001482746, -2.501491367183808, -0.634199999227058 ] - [ 0.000000001140079, -0.755347958025325, -1.941482500000000 ]- # 20 (O) - [ -1.395567626219462, -0.044120138869815, -0.026721445003230 ] - [ -0.089095559295265, -2.603301563780538, 0.297822900413058 ] - [ -0.115992225865070, 0.411000988412692, -2.112914930000000 ]- # 21 (O) - [ -2.359052168780537, 0.467172500583294, 0.244561474996770 ] - [ 0.512147921297706, -1.639817021219463, -0.172052900413058 ] - [ 0.297941184134930, -0.305952708412692, -2.112914930000000 ]- # 22 (O) - [ -2.259436647183808, 0.419251071339564, -0.549233310446258 ] - [ 0.419251071912295, -1.775327212816192, 0.317099999227058 ] - [ -0.654150521140079, 0.377673978025325, -1.941482500000000 ]- # 23 (O) - [ -2.359052168780537, 0.467172500583294, 0.244561474996770 ] - [ 0.512147921297706, -1.639817021219463, -0.172052900413058 ] - [ 0.297941184134930, -0.305952708412692, -2.112914930000000 ]- # 24 (O) - [ -1.395567626219462, -0.044120138869815, -0.026721445003230 ] - [ -0.089095559295265, -2.603301563780538, 0.297822900413058 ] - [ -0.115992225865070, 0.411000988412692, -2.112914930000000 ]- # 25 (O) - [ -1.533272492816192, -0.000000001769112, 0.000000000446258 ] - [ -0.000000001482746, -2.501491367183808, -0.634199999227058 ] - [ 0.000000001140079, -0.755347958025325, -1.941482500000000 ]- # 26 (O) - [ -1.395567626219462, 0.044120138869815, 0.026721445003230 ] - [ 0.089095559295265, -2.603301563780538, 0.297822900413058 ] - [ 0.115992225865070, 0.411000988412692, -2.112914930000000 ]- # 27 (O) - [ -2.359052168780537, -0.467172500583294, -0.244561474996770 ] - [ -0.512147921297706, -1.639817021219463, -0.172052900413058 ] - [ -0.297941184134930, -0.305952708412692, -2.112914930000000 ]- # 28 (O) - [ -2.243683990000000, 0.578755770000000, 0.271282920000000 ] - [ 0.533780350000000, -1.755185200000000, -0.125770000000000 ] - [ 0.413933410000000, -0.105048280000000, -2.112914930000000 ]- # 29 (O) - [ -2.259436647183808, 0.419251071339564, -0.549233310446258 ] - [ 0.419251071912295, -1.775327212816192, 0.317099999227058 ] - [ -0.654150521140079, 0.377673978025325, -1.941482500000000 ]- # 30 (O) - [ -2.243683990000000, -0.578755770000000, -0.271282920000000 ] - [ -0.533780350000000, -1.755185200000000, -0.125770000000000 ] - [ -0.413933410000000, -0.105048280000000, -2.112914930000000 ]dielectric_constant: - [ 4.358364390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.358364390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.501526650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0547290700000000, -0.0002005300000000, 0.0000351600000000 ] - [ 0.0010511400000000, -0.0000099700000000, 0.0001907700000000 ] - [ 0.0001658600000000, -0.0005189500000000, 0.0001279300000000 ] - [ 0.0001673500000000, 0.0005069800000000, 0.0000667800000000 ] - [ -0.0020717000000000, -0.0000910100000000, -0.0001127800000000 ] - [ 0.0005436700000000, 0.0000160100000000, -0.0001756000000000 ] - 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