# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02ef82d3-e1bb-4c54-b157-7ad0b9721ccc/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 Al(HO)3 / P2_1/c (14) / materials id 560196](https://mdr.nims.go.jp/datasets/2d578a8d-52be-4536-98cb-f40fe1e15ed4) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.649763880000000, 0.000000000000000, -0.059157560000000 ] # a - [ 0.000000000000000, 8.615662540000001, 0.000000000000000 ] # b - 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symbol: O # 25 coordinates: [ 0.824621030000000, 0.832594410000000, 0.840162390000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.274537630000000, 0.801253850000000, 0.304321700000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.274537630000000, 0.698746150000000, 0.804321700000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.773154170000000, 0.521874310000000, 0.815536590000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.299527760000000, 0.000000000000000, -0.118315120000000 ] # a - [ 0.000000000000000, 8.615662540000001, 0.000000000000000 ] # b - [ -2.056944560000000, 0.000000000000000, 9.858414740000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.017662900000000, 0.665612970000000, 0.026531855000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.517662900000000, 0.665612970000000, 0.026531855000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.017662900000000, 0.665612970000000, 0.526531855000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.517662900000000, 0.665612970000000, 0.526531855000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.482337100000000, 0.165612970000000, 0.223468145000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.982337100000000, 0.165612970000000, 0.223468145000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.482337100000000, 0.165612970000000, 0.723468145000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.982337100000000, 0.165612970000000, 0.723468145000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.482337100000000, 0.334387030000000, 0.473468145000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.982337100000000, 0.334387030000000, 0.473468145000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.482337100000000, 0.334387030000000, 0.973468145000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.982337100000000, 0.334387030000000, 0.973468145000000 ] mass: 26.981539 reduced_to: 9 - 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symbol: O # 94 coordinates: [ 0.886577085000000, 0.978125690000000, 0.157768295000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.386577085000000, 0.978125690000000, 0.657768295000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.886577085000000, 0.978125690000000, 0.657768295000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.412310515000000, 0.832594410000000, 0.420081195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.912310515000000, 0.832594410000000, 0.420081195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.412310515000000, 0.832594410000000, 0.920081195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.912310515000000, 0.832594410000000, 0.920081195000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.137268815000000, 0.801253850000000, 0.152160850000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.637268815000000, 0.801253850000000, 0.152160850000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.137268815000000, 0.801253850000000, 0.652160850000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.637268815000000, 0.801253850000000, 0.652160850000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.137268815000000, 0.698746150000000, 0.402160850000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.637268815000000, 0.698746150000000, 0.402160850000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.137268815000000, 0.698746150000000, 0.902160850000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.637268815000000, 0.698746150000000, 0.902160850000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.386577085000000, 0.521874310000000, 0.407768295000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.886577085000000, 0.521874310000000, 0.407768295000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.386577085000000, 0.521874310000000, 0.907768295000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.886577085000000, 0.521874310000000, 0.907768295000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Al) - [ 2.734739530000000, 0.071695600000000, -0.043478190000000 ] - [ -0.010345200000000, 2.890886680000000, 0.026272260000000 ] - [ -0.049473980000000, 0.096643110000000, 2.968466120000000 ]- # 2 (Al) - [ 2.734739530000000, -0.071695600000000, -0.043478190000000 ] - [ 0.010345200000000, 2.890886680000000, -0.026272260000000 ] - [ -0.049473980000000, -0.096643110000000, 2.968466120000000 ]- # 3 (Al) - [ 2.734739530000000, 0.071695600000000, -0.043478190000000 ] - [ -0.010345200000000, 2.890886680000000, 0.026272260000000 ] - [ -0.049473980000000, 0.096643110000000, 2.968466120000000 ]- # 4 (Al) - [ 2.734739530000000, -0.071695600000000, -0.043478190000000 ] - [ 0.010345200000000, 2.890886680000000, -0.026272260000000 ] - [ -0.049473980000000, -0.096643110000000, 2.968466120000000 ]- # 5 (H) - [ 0.942553520000000, -0.298405910000000, 0.026017790000000 ] - [ -0.269770250000000, 0.618116370000000, -0.000210370000000 ] - [ 0.054614840000000, -0.007746560000000, 0.358030370000000 ]- # 6 (H) - [ 0.410455800000000, -0.079517290000000, -0.143510310000000 ] - [ -0.084621190000000, 0.551195160000000, 0.300798530000000 ] - [ -0.155134530000000, 0.252415080000000, 0.879587080000000 ]- # 7 (H) - [ 0.942553520000000, 0.298405910000000, 0.026017790000000 ] - [ 0.269770250000000, 0.618116370000000, 0.000210370000000 ] - [ 0.054614840000000, 0.007746560000000, 0.358030370000000 ]- # 8 (H) - [ 0.410455800000000, 0.079517290000000, -0.143510310000000 ] - [ 0.084621190000000, 0.551195160000000, -0.300798530000000 ] - [ -0.155134530000000, -0.252415080000000, 0.879587080000000 ]- # 9 (H) - [ 0.410455800000000, -0.079517290000000, -0.143510310000000 ] - [ -0.084621190000000, 0.551195160000000, 0.300798530000000 ] - [ -0.155134530000000, 0.252415080000000, 0.879587080000000 ]- # 10 (H) - [ 0.941877160000000, 0.177415880000000, 0.044394660000000 ] - [ 0.185421560000000, 0.500697250000000, -0.007127960000000 ] - [ 0.040147020000000, -0.006620090000000, 0.385265180000000 ]- # 11 (H) - [ 0.941877160000000, -0.177415880000000, 0.044394660000000 ] - [ -0.185421560000000, 0.500697250000000, 0.007127960000000 ] - [ 0.040147020000000, 0.006620090000000, 0.385265180000000 ]- # 12 (H) - [ 0.941877160000000, -0.177415880000000, 0.044394660000000 ] - [ -0.185421560000000, 0.500697250000000, 0.007127960000000 ] - [ 0.040147020000000, 0.006620090000000, 0.385265180000000 ]- # 13 (H) - [ 0.942553520000000, -0.298405910000000, 0.026017790000000 ] - [ -0.269770250000000, 0.618116370000000, -0.000210370000000 ] - [ 0.054614840000000, -0.007746560000000, 0.358030370000000 ]- # 14 (H) - [ 0.941877160000000, 0.177415880000000, 0.044394660000000 ] - [ 0.185421560000000, 0.500697250000000, -0.007127960000000 ] - [ 0.040147020000000, -0.006620090000000, 0.385265180000000 ]- # 15 (H) - [ 0.942553520000000, 0.298405910000000, 0.026017790000000 ] - [ 0.269770250000000, 0.618116370000000, 0.000210370000000 ] - [ 0.054614840000000, 0.007746560000000, 0.358030370000000 ]- # 16 (H) - [ 0.410455800000000, 0.079517290000000, -0.143510310000000 ] - [ 0.084621190000000, 0.551195160000000, -0.300798530000000 ] - [ -0.155134530000000, -0.252415080000000, 0.879587080000000 ]- # 17 (O) - [ -1.642606160000000, 0.112852220000000, 0.156464270000000 ] - [ -0.007714620000000, -1.412639580000000, 0.036371130000000 ] - [ 0.177813650000000, -0.013509990000000, -1.659252230000000 ]- # 18 (O) - [ -1.472688030000000, 0.069042030000000, -0.147059670000000 ] - [ 0.102909110000000, -1.711386560000000, 0.188427740000000 ] - [ -0.099823220000000, 0.058863720000000, -1.527889660000000 ]- # 19 (O) - [ -1.914331810000000, -0.111293440000000, 0.107171460000000 ] - [ -0.102897600000000, -1.436869310000000, -0.194106650000000 ] - [ 0.031856230000000, -0.196329550000000, -1.404206880000000 ]- # 20 (O) - [ -1.472688030000000, -0.069042030000000, -0.147059670000000 ] - [ -0.102909110000000, -1.711386560000000, -0.188427740000000 ] - [ -0.099823220000000, -0.058863720000000, -1.527889660000000 ]- # 21 (O) - [ -1.642606160000000, -0.112852220000000, 0.156464270000000 ] - [ 0.007714620000000, -1.412639580000000, -0.036371130000000 ] - [ 0.177813650000000, 0.013509990000000, -1.659252230000000 ]- # 22 (O) - [ -1.914331810000000, 0.111293440000000, 0.107171460000000 ] - [ 0.102897600000000, -1.436869310000000, 0.194106650000000 ] - [ 0.031856230000000, 0.196329550000000, -1.404206880000000 ]- # 23 (O) - [ -1.642606160000000, -0.112852220000000, 0.156464270000000 ] - [ 0.007714620000000, -1.412639580000000, -0.036371130000000 ] - [ 0.177813650000000, 0.013509990000000, -1.659252230000000 ]- # 24 (O) - [ -1.472688030000000, -0.069042030000000, -0.147059670000000 ] - [ -0.102909110000000, -1.711386560000000, -0.188427740000000 ] - [ -0.099823220000000, -0.058863720000000, -1.527889660000000 ]- # 25 (O) - [ -1.642606160000000, 0.112852220000000, 0.156464270000000 ] - [ -0.007714620000000, -1.412639580000000, 0.036371130000000 ] - [ 0.177813650000000, -0.013509990000000, -1.659252230000000 ]- # 26 (O) - [ -1.914331810000000, -0.111293440000000, 0.107171460000000 ] - [ -0.102897600000000, -1.436869310000000, -0.194106650000000 ] - [ 0.031856230000000, -0.196329550000000, -1.404206880000000 ]- # 27 (O) - [ -1.914331810000000, 0.111293440000000, 0.107171460000000 ] - [ 0.102897600000000, -1.436869310000000, 0.194106650000000 ] - [ 0.031856230000000, 0.196329550000000, -1.404206880000000 ]- # 28 (O) - [ -1.472688030000000, 0.069042030000000, -0.147059670000000 ] - [ 0.102909110000000, -1.711386560000000, 0.188427740000000 ] - [ -0.099823220000000, 0.058863720000000, -1.527889660000000 ]dielectric_constant: - [ 2.879244920000000, 0.000000000000000, -0.017402780000000 ] - [ 0.000000000000000, 2.774398720000000, 0.000000000000000 ] - [ -0.017402880000000, 0.000000000000000, 2.772272190000000 ]displacements:- atom: 1 displacement: [ 0.0099991907625154, 0.0000000000000000, -0.0001272167238490 ] forces: - [ -0.1910413600000000, 0.0036732200000000, 0.0224043700000000 ] - [ 0.0147178500000000, 0.0005887100000000, -0.0007567700000000 ] - 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