# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f752e27d-750e-4455-9da6-a288c94ee8b7/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 SrAl2O4 / P2_1 (4) / materials id 3094](https://mdr.nims.go.jp/datasets/2e572a12-7507-47be-afb0-1396d17a6f77) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.169202300000000, 0.000000000000000, -0.002000790000000 ] # a - [ 0.000000000000000, 8.801429920000000, 0.000000000000000 ] # b - 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symbol: Al # 94 coordinates: [ 0.605244590000000, 0.170101720000000, 0.345024050000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 95 coordinates: [ 0.105244590000000, 0.170101720000000, 0.845024050000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 96 coordinates: [ 0.605244590000000, 0.170101720000000, 0.845024050000000 ] mass: 26.981539 reduced_to: 93 - symbol: Sr # 97 coordinates: [ 0.150647315000000, 0.508064230000000, 0.234526035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.650647315000000, 0.508064230000000, 0.234526035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.150647315000000, 0.508064230000000, 0.734526035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.650647315000000, 0.508064230000000, 0.734526035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.349352685000000, 0.008064230000000, 0.265473965000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.849352685000000, 0.008064230000000, 0.265473965000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 103 coordinates: [ 0.349352685000000, 0.008064230000000, 0.765473965000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 104 coordinates: [ 0.849352685000000, 0.008064230000000, 0.765473965000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.124029605000000, 0.500510850000000, 0.005777515000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.624029605000000, 0.500510850000000, 0.005777515000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.124029605000000, 0.500510850000000, 0.505777515000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.624029605000000, 0.500510850000000, 0.505777515000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.375970395000000, 0.000510850000000, 0.494222485000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.875970395000000, 0.000510850000000, 0.494222485000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.375970395000000, 0.000510850000000, 0.994222485000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.875970395000000, 0.000510850000000, 0.994222485000000 ] mass: 87.620000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.832096450000000, 0.162276900000000, 0.127396640000000 ] - [ 0.159645860000000, -1.395656850000000, -0.062312300000000 ] - [ 0.135517830000000, -0.016741450000000, -2.345018040000000 ]- # 2 (O) - [ -1.832096450000000, -0.162276900000000, 0.127396640000000 ] - [ -0.159645860000000, -1.395656850000000, 0.062312300000000 ] - [ 0.135517830000000, 0.016741450000000, -2.345018040000000 ]- # 3 (O) - [ -1.470962380000000, 0.127225830000000, 0.084178060000000 ] - [ 0.148799430000000, -1.756925450000000, -0.083229240000000 ] - [ 0.037113460000000, -0.032858110000000, -2.360358200000000 ]- # 4 (O) - [ -1.470962380000000, -0.127225830000000, 0.084178060000000 ] - [ -0.148799430000000, -1.756925450000000, 0.083229240000000 ] - [ 0.037113460000000, 0.032858110000000, -2.360358200000000 ]- # 5 (O) - [ -1.840929280000000, 0.239497980000000, -0.327793730000000 ] - [ 0.234784940000000, -1.891982830000000, -0.035581060000000 ] - [ -0.337684680000000, -0.034384520000000, -1.770745310000000 ]- # 6 (O) - [ -1.840929280000000, -0.239497980000000, -0.327793730000000 ] - [ -0.234784940000000, -1.891982830000000, 0.035581060000000 ] - [ -0.337684680000000, 0.034384520000000, -1.770745310000000 ]- # 7 (O) - [ -2.045996940000000, -0.174321340000000, 0.111824730000000 ] - [ -0.203018290000000, -1.798424960000000, 0.342258790000000 ] - [ 0.133403040000000, 0.367858910000000, -1.709412400000000 ]- # 8 (O) - [ -2.045996940000000, 0.174321340000000, 0.111824730000000 ] - [ 0.203018290000000, -1.798424960000000, -0.342258790000000 ] - [ 0.133403040000000, -0.367858910000000, -1.709412400000000 ]- # 9 (O) - [ -1.799975600000000, -0.040664660000000, -0.126193590000000 ] - [ -0.002946780000000, -2.134720300000000, -0.266071500000000 ] - [ -0.116766720000000, -0.285392960000000, -1.677767110000000 ]- # 10 (O) - [ -1.799975600000000, 0.040664660000000, -0.126193590000000 ] - [ 0.002946780000000, -2.134720300000000, 0.266071500000000 ] - [ -0.116766720000000, 0.285392960000000, -1.677767110000000 ]- # 11 (O) - [ -1.693946920000000, 0.171668230000000, -0.225603830000000 ] - [ 0.175154710000000, -2.153864050000000, -0.321071310000000 ] - [ -0.232012460000000, -0.343321420000000, -1.661769040000000 ]- # 12 (O) - [ -1.693946920000000, -0.171668230000000, -0.225603830000000 ] - [ -0.175154710000000, -2.153864050000000, 0.321071310000000 ] - [ -0.232012460000000, 0.343321420000000, -1.661769040000000 ]- # 13 (O) - [ -2.129693450000000, -0.129621160000000, -0.194011960000000 ] - [ -0.134482240000000, -1.865946060000000, -0.176570880000000 ] - [ -0.200957500000000, -0.176822630000000, -1.563769980000000 ]- # 14 (O) - [ -2.129693450000000, 0.129621160000000, -0.194011960000000 ] - [ 0.134482240000000, -1.865946060000000, 0.176570880000000 ] - [ -0.200957500000000, 0.176822630000000, -1.563769980000000 ]- # 15 (O) - [ -2.113049830000000, -0.188216310000000, 0.339924290000000 ] - [ -0.188978010000000, -1.789350470000000, 0.147981640000000 ] - [ 0.362841450000000, 0.174886220000000, -1.634269780000000 ]- # 16 (O) - [ -2.113049830000000, 0.188216310000000, 0.339924290000000 ] - [ 0.188978010000000, -1.789350470000000, -0.147981640000000 ] - [ 0.362841450000000, -0.174886220000000, -1.634269780000000 ]- # 17 (Al) - [ 2.408011970000000, 0.023200310000000, 0.053334290000000 ] - [ 0.070391080000000, 2.578444390000000, 0.059631450000000 ] - [ 0.003917480000000, -0.009958080000000, 2.352214470000000 ]- # 18 (Al) - [ 2.408011970000000, -0.023200310000000, 0.053334290000000 ] - [ -0.070391080000000, 2.578444390000000, -0.059631450000000 ] - [ 0.003917480000000, 0.009958080000000, 2.352214470000000 ]- # 19 (Al) - [ 2.582630080000000, -0.031189990000000, -0.055007540000000 ] - [ -0.031187630000000, 2.428553480000000, 0.015484980000000 ] - [ 0.039377440000000, -0.031401040000000, 2.388313990000000 ]- # 20 (Al) - [ 2.582630080000000, 0.031189990000000, -0.055007540000000 ] - [ 0.031187630000000, 2.428553480000000, -0.015484980000000 ] - [ 0.039377440000000, 0.031401040000000, 2.388313990000000 ]- # 21 (Al) - [ 2.437181430000000, 0.015526700000000, 0.039379300000000 ] - [ -0.002869810000000, 2.521761110000000, -0.050344940000000 ] - [ -0.008343060000000, 0.016181130000000, 2.494531240000000 ]- # 22 (Al) - [ 2.437181430000000, -0.015526700000000, 0.039379300000000 ] - [ 0.002869810000000, 2.521761110000000, 0.050344940000000 ] - [ -0.008343060000000, -0.016181130000000, 2.494531240000000 ]- # 23 (Al) - [ 2.619700330000000, -0.068811790000000, -0.003516480000000 ] - [ -0.004487860000000, 2.421875930000000, -0.034127840000000 ] - [ 0.019261330000000, -0.101518390000000, 2.329478040000000 ]- # 24 (Al) - [ 2.619700330000000, 0.068811790000000, -0.003516480000000 ] - [ 0.004487860000000, 2.421875930000000, 0.034127840000000 ] - [ 0.019261330000000, 0.101518390000000, 2.329478040000000 ]- # 25 (Sr) - [ 2.408245530000000, -0.047903650000000, 0.070184490000000 ] - [ -0.053668110000000, 2.383306620000000, 0.059539190000000 ] - [ 0.036556200000000, 0.047492290000000, 2.615298030000000 ]- # 26 (Sr) - [ 2.408245530000000, 0.047903650000000, 0.070184490000000 ] - [ 0.053668110000000, 2.383306620000000, -0.059539190000000 ] - [ 0.036556200000000, -0.047492290000000, 2.615298030000000 ]- # 27 (Sr) - [ 2.470881480000000, -0.032679920000000, 0.105905370000000 ] - [ -0.025684100000000, 2.452929430000000, 0.020100930000000 ] - [ 0.127776170000000, 0.016751830000000, 2.543274040000000 ]- # 28 (Sr) - [ 2.470881480000000, 0.032679920000000, 0.105905370000000 ] - [ 0.025684100000000, 2.452929430000000, -0.020100930000000 ] - [ 0.127776170000000, -0.016751830000000, 2.543274040000000 ]dielectric_constant: - [ 2.966424480000000, 0.000000000000000, 0.011524080000000 ] - [ 0.000000000000000, 2.957117000000000, 0.000000000000000 ] - [ 0.011526600000000, 0.000000000000000, 2.938736900000000 ]displacements:- atom: 1 displacement: [ 0.0099999992509239, 0.0000000000000000, -0.0000038705969200 ] forces: - [ -0.0811595800000000, 0.0268911300000000, 0.0314371800000000 ] - 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