# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0eb76e4b-b0b8-4b52-8eb2-fcd42bbfaad7/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 YAlO3 / Pnma (62) / materials id 3792](https://mdr.nims.go.jp/datasets/7f019aa0-4896-4060-805a-168e881af6de) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.327850160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.364304360000000, 0.000000000000000 ] # b - 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symbol: Y # 20 coordinates: [ 0.555368250000000, 0.250000000000000, 0.486780210000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.187692966200085, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135790150856829, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193701367312964 ] # c*unit_cell: lattice: - [ 5.327850160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.364304360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.162586170000000 ] # c points: - symbol: O # 1 coordinates: [ 0.794700150000000, 0.454140430000000, 0.204772440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.705299850000000, 0.545859570000000, 0.704772440000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.294700150000000, 0.045859570000000, 0.295227560000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.205299850000000, 0.954140430000000, 0.795227560000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: O # 36 coordinates: [ 0.988395290000000, 0.250000000000000, 0.793540555000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.261604710000000, 0.750000000000000, 0.043540555000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.761604710000000, 0.750000000000000, 0.043540555000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.261604710000000, 0.750000000000000, 0.543540555000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.761604710000000, 0.750000000000000, 0.543540555000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.238395290000000, 0.250000000000000, 0.456459445000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.738395290000000, 0.250000000000000, 0.456459445000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.238395290000000, 0.250000000000000, 0.956459445000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.738395290000000, 0.250000000000000, 0.956459445000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: Al # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 57 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Y # 65 coordinates: [ 0.222315875000000, 0.750000000000000, 0.256609895000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 66 coordinates: [ 0.722315875000000, 0.750000000000000, 0.256609895000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 67 coordinates: [ 0.222315875000000, 0.750000000000000, 0.756609895000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 68 coordinates: [ 0.722315875000000, 0.750000000000000, 0.756609895000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 69 coordinates: [ 0.027684125000000, 0.250000000000000, 0.006609895000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 70 coordinates: [ 0.527684125000000, 0.250000000000000, 0.006609895000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 71 coordinates: [ 0.027684125000000, 0.250000000000000, 0.506609895000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 72 coordinates: [ 0.527684125000000, 0.250000000000000, 0.506609895000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 73 coordinates: [ 0.472315875000000, 0.750000000000000, 0.493390105000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 74 coordinates: [ 0.972315875000000, 0.750000000000000, 0.493390105000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 75 coordinates: [ 0.472315875000000, 0.750000000000000, 0.993390105000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 76 coordinates: [ 0.972315875000000, 0.750000000000000, 0.993390105000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 77 coordinates: [ 0.277684125000000, 0.250000000000000, 0.243390105000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 78 coordinates: [ 0.777684125000000, 0.250000000000000, 0.243390105000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 79 coordinates: [ 0.277684125000000, 0.250000000000000, 0.743390105000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 80 coordinates: [ 0.777684125000000, 0.250000000000000, 0.743390105000000 ] mass: 88.905850 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.344304680000000, 0.057846120000000, -0.053684880000000 ] - [ 0.084240680000000, -2.173239600000000, 0.116583520000000 ] - [ -0.019661930000000, 0.148423910000000, -2.274789760000000 ]- # 2 (O) - [ -2.344304680000000, 0.057846120000000, 0.053684880000000 ] - [ 0.084240680000000, -2.173239600000000, -0.116583520000000 ] - [ 0.019661930000000, -0.148423910000000, -2.274789760000000 ]- # 3 (O) - [ -2.344304680000000, -0.057846120000000, 0.053684880000000 ] - [ -0.084240680000000, -2.173239600000000, 0.116583520000000 ] - [ 0.019661930000000, 0.148423910000000, -2.274789760000000 ]- # 4 (O) - [ -2.344304680000000, -0.057846120000000, -0.053684880000000 ] - [ -0.084240680000000, -2.173239600000000, -0.116583520000000 ] - [ -0.019661930000000, -0.148423910000000, -2.274789760000000 ]- # 5 (O) - [ -2.344304680000000, 0.057846120000000, -0.053684880000000 ] - [ 0.084240680000000, -2.173239600000000, 0.116583520000000 ] - [ -0.019661930000000, 0.148423910000000, -2.274789760000000 ]- # 6 (O) - [ -2.344304680000000, 0.057846120000000, 0.053684880000000 ] - [ 0.084240680000000, -2.173239600000000, -0.116583520000000 ] - [ 0.019661930000000, -0.148423910000000, -2.274789760000000 ]- # 7 (O) - [ -2.344304680000000, -0.057846120000000, 0.053684880000000 ] - [ -0.084240680000000, -2.173239600000000, 0.116583520000000 ] - [ 0.019661930000000, 0.148423910000000, -2.274789760000000 ]- # 8 (O) - [ -2.344304680000000, -0.057846120000000, -0.053684880000000 ] - [ -0.084240680000000, -2.173239600000000, -0.116583520000000 ] - [ -0.019661930000000, -0.148423910000000, -2.274789760000000 ]- # 9 (O) - [ -2.140427490000000, 0.000000000000000, -0.218405560000000 ] - [ 0.000000000000000, -2.303374370000000, 0.000000000000000 ] - [ -0.332139440000000, 0.000000000000000, -2.389160200000000 ]- # 10 (O) - [ -2.140427490000000, 0.000000000000000, 0.218405560000000 ] - [ 0.000000000000000, -2.303374370000000, 0.000000000000000 ] - [ 0.332139440000000, 0.000000000000000, -2.389160200000000 ]- # 11 (O) - [ -2.140427490000000, 0.000000000000000, 0.218405560000000 ] - [ 0.000000000000000, -2.303374370000000, 0.000000000000000 ] - [ 0.332139440000000, 0.000000000000000, -2.389160200000000 ]- # 12 (O) - [ -2.140427490000000, 0.000000000000000, -0.218405560000000 ] - [ 0.000000000000000, -2.303374370000000, 0.000000000000000 ] - [ -0.332139440000000, 0.000000000000000, -2.389160200000000 ]- # 13 (Al) - [ 2.954442530000000, -0.083483310000000, -0.211635890000000 ] - [ 0.008232150000000, 2.940860620000000, -0.191227120000000 ] - [ -0.012947390000000, 0.058688010000000, 2.920355400000000 ]- # 14 (Al) - [ 2.954442530000000, -0.083483310000000, 0.211635890000000 ] - [ 0.008232150000000, 2.940860620000000, 0.191227120000000 ] - [ 0.012947390000000, -0.058688010000000, 2.920355400000000 ]- # 15 (Al) - [ 2.954442530000000, 0.083483310000000, 0.211635890000000 ] - [ -0.008232150000000, 2.940860620000000, -0.191227120000000 ] - [ 0.012947390000000, 0.058688010000000, 2.920355400000000 ]- # 16 (Al) - [ 2.954442530000000, 0.083483310000000, -0.211635890000000 ] - [ -0.008232150000000, 2.940860620000000, 0.191227120000000 ] - [ -0.012947390000000, -0.058688010000000, 2.920355400000000 ]- # 17 (Y) - [ 3.874594310000000, 0.000000000000000, -0.034819180000000 ] - [ 0.000000000000000, 3.708992950000000, 0.000000000000000 ] - [ 0.185247430000000, 0.000000000000000, 4.018384330000000 ]- # 18 (Y) - [ 3.874594310000000, 0.000000000000000, 0.034819180000000 ] - [ 0.000000000000000, 3.708992950000000, 0.000000000000000 ] - [ -0.185247430000000, 0.000000000000000, 4.018384330000000 ]- # 19 (Y) - [ 3.874594310000000, 0.000000000000000, 0.034819180000000 ] - [ 0.000000000000000, 3.708992950000000, 0.000000000000000 ] - [ -0.185247430000000, 0.000000000000000, 4.018384330000000 ]- # 20 (Y) - [ 3.874594310000000, 0.000000000000000, -0.034819180000000 ] - [ 0.000000000000000, 3.708992950000000, 0.000000000000000 ] - [ 0.185247430000000, 0.000000000000000, 4.018384330000000 ]dielectric_constant: - [ 4.156791490000000, 0.000000000000000, 0.000000000000000 ] - 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