# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b23c846-210a-4fa1-866e-82e780b97f1e/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 RbAlSiO4 / Pna2_1 (33) / materials id 6434](https://mdr.nims.go.jp/datasets/0717e554-fadf-40c6-a46e-6b6687bebd29) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.783694830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.230893690000000, 0.000000000000000 ] # b - 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symbol: Rb # 112 coordinates: [ 0.750561465000000, 0.206751440000000, 0.745239110000000 ] mass: 85.467800 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.398451970000000, 0.676112510000000, -0.038266150000000 ] - [ 0.494157540000000, -2.487539730000000, 0.074218200000000 ] - [ -0.038246990000000, 0.089812820000000, -1.310588220000000 ]- # 2 (O) - [ -1.398451970000000, 0.676112510000000, 0.038266150000000 ] - [ 0.494157540000000, -2.487539730000000, -0.074218200000000 ] - [ 0.038246990000000, -0.089812820000000, -1.310588220000000 ]- # 3 (O) - [ -1.398451970000000, -0.676112510000000, 0.038266150000000 ] - [ -0.494157540000000, -2.487539730000000, 0.074218200000000 ] - [ 0.038246990000000, 0.089812820000000, -1.310588220000000 ]- # 4 (O) - [ -1.398451970000000, -0.676112510000000, -0.038266150000000 ] - [ -0.494157540000000, -2.487539730000000, -0.074218200000000 ] - [ -0.038246990000000, -0.089812820000000, -1.310588220000000 ]- # 5 (O) - [ -1.356299310000000, -0.148688950000000, -0.007983220000000 ] - [ -0.146052470000000, -1.635023420000000, -0.513891180000000 ] - [ -0.008107560000000, -0.493331460000000, -2.084949010000000 ]- # 6 (O) - [ -1.356299310000000, -0.148688950000000, 0.007983220000000 ] - [ -0.146052470000000, -1.635023420000000, 0.513891180000000 ] - [ 0.008107560000000, 0.493331460000000, -2.084949010000000 ]- # 7 (O) - [ -1.356299310000000, 0.148688950000000, 0.007983220000000 ] - [ 0.146052470000000, -1.635023420000000, -0.513891180000000 ] - [ 0.008107560000000, -0.493331460000000, -2.084949010000000 ]- # 8 (O) - [ -1.356299310000000, 0.148688950000000, -0.007983220000000 ] - [ 0.146052470000000, -1.635023420000000, 0.513891180000000 ] - [ -0.008107560000000, 0.493331460000000, -2.084949010000000 ]- # 9 (O) - [ -1.354903770000000, 0.079950680000000, 0.122584200000000 ] - [ 0.059896190000000, -1.507847180000000, 0.438292540000000 ] - [ 0.146086410000000, 0.438077550000000, -2.215553760000000 ]- # 10 (O) - [ -1.354903770000000, 0.079950680000000, -0.122584200000000 ] - [ 0.059896190000000, -1.507847180000000, -0.438292540000000 ] - [ -0.146086410000000, -0.438077550000000, -2.215553760000000 ]- # 11 (O) - [ -1.354903770000000, -0.079950680000000, -0.122584200000000 ] - [ -0.059896190000000, -1.507847180000000, 0.438292540000000 ] - [ -0.146086410000000, 0.438077550000000, -2.215553760000000 ]- # 12 (O) - [ -1.354903770000000, -0.079950680000000, 0.122584200000000 ] - [ -0.059896190000000, -1.507847180000000, -0.438292540000000 ] - [ 0.146086410000000, -0.438077550000000, -2.215553760000000 ]- # 13 (O) - [ -2.657740300000000, -0.007251210000000, -0.002653900000000 ] - [ -0.007745500000000, -1.201471410000000, -0.033983180000000 ] - [ -0.001255100000000, -0.004158540000000, -1.312519610000000 ]- # 14 (O) - [ -2.657740300000000, -0.007251210000000, 0.002653900000000 ] - [ -0.007745500000000, -1.201471410000000, 0.033983180000000 ] - [ 0.001255100000000, 0.004158540000000, -1.312519610000000 ]- # 15 (O) - [ -2.657740300000000, 0.007251210000000, 0.002653900000000 ] - [ 0.007745500000000, -1.201471410000000, -0.033983180000000 ] - [ 0.001255100000000, -0.004158540000000, -1.312519610000000 ]- # 16 (O) - [ -2.657740300000000, 0.007251210000000, -0.002653900000000 ] - [ 0.007745500000000, -1.201471410000000, 0.033983180000000 ] - [ -0.001255100000000, 0.004158540000000, -1.312519610000000 ]- # 17 (Al) - [ 2.530290780000000, -0.243245800000000, -0.059111430000000 ] - [ -0.050915060000000, 2.637592810000000, 0.149859430000000 ] - [ -0.010909670000000, -0.085645210000000, 2.678627440000000 ]- # 18 (Al) - [ 2.530290780000000, -0.243245800000000, 0.059111430000000 ] - [ -0.050915060000000, 2.637592810000000, -0.149859430000000 ] - [ 0.010909670000000, 0.085645210000000, 2.678627440000000 ]- # 19 (Al) - [ 2.530290780000000, 0.243245800000000, 0.059111430000000 ] - [ 0.050915060000000, 2.637592810000000, 0.149859430000000 ] - [ 0.010909670000000, -0.085645210000000, 2.678627440000000 ]- # 20 (Al) - [ 2.530290780000000, 0.243245800000000, -0.059111430000000 ] - [ 0.050915060000000, 2.637592810000000, -0.149859430000000 ] - [ -0.010909670000000, 0.085645210000000, 2.678627440000000 ]- # 21 (Si) - [ 2.900860840000000, -0.270406710000000, 0.074283750000000 ] - [ -0.071917820000000, 2.991307440000000, -0.134584640000000 ] - [ 0.016632420000000, 0.044780710000000, 3.025897470000000 ]- # 22 (Si) - [ 2.900860840000000, -0.270406710000000, -0.074283750000000 ] - [ -0.071917820000000, 2.991307440000000, 0.134584640000000 ] - [ -0.016632420000000, -0.044780710000000, 3.025897470000001 ]- # 23 (Si) - [ 2.900860840000000, 0.270406710000000, -0.074283750000000 ] - [ 0.071917820000000, 2.991307440000000, -0.134584640000000 ] - [ -0.016632420000000, 0.044780710000000, 3.025897470000001 ]- # 24 (Si) - [ 2.900860840000000, 0.270406710000000, 0.074283750000000 ] - [ 0.071917820000000, 2.991307440000000, 0.134584640000000 ] - [ 0.016632420000000, -0.044780710000000, 3.025897470000001 ]- # 25 (Rb) - [ 1.336243720000000, 0.003655780000000, 0.003550710000000 ] - [ 0.003248280000000, 1.202981470000000, 0.047891560000000 ] - [ 0.001925590000000, 0.048066190000000, 1.219085700000000 ]- # 26 (Rb) - [ 1.336243720000000, 0.003655780000000, -0.003550710000000 ] - [ 0.003248280000000, 1.202981470000000, -0.047891560000000 ] - [ -0.001925590000000, -0.048066190000000, 1.219085700000000 ]- # 27 (Rb) - [ 1.336243720000000, -0.003655780000000, -0.003550710000000 ] - [ -0.003248280000000, 1.202981470000000, 0.047891560000000 ] - [ -0.001925590000000, 0.048066190000000, 1.219085700000000 ]- # 28 (Rb) - [ 1.336243720000000, -0.003655780000000, 0.003550710000000 ] - [ -0.003248280000000, 1.202981470000000, -0.047891560000000 ] - [ 0.001925590000000, -0.048066190000000, 1.219085700000000 ]dielectric_constant: - [ 2.511080750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.509234750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.527718470000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0984556300000000, 0.1390321300000000, -0.0104537400000000 ] - 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