# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec2f50c1-eed4-461e-90ad-831cc4c70fa0/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 SrGaBO4 / Pbam (55) / materials id 554053](https://mdr.nims.go.jp/datasets/4c70ffdc-d36b-4253-8acf-59ba8050e153) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.022269840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.415294630000000, 0.000000000000000 ] # b - 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symbol: Ga # 10 coordinates: [ 0.461794650000000, 0.846518810000000, 0.250768410000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.538205350000000, 0.153481190000000, 0.749231590000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.038205350000000, 0.346518810000000, 0.250768410000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.038205350000000, 0.346518810000000, 0.749231590000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.961794650000000, 0.653481190000000, 0.250768410000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.461794650000000, 0.846518810000000, 0.749231590000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.961794650000000, 0.653481190000000, 0.749231590000000 ] mass: 69.723000 - symbol: B # 17 coordinates: [ 0.793245350000000, 0.425324540000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.482124430000000, 0.313048740000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.206754650000000, 0.574675460000000, 0.500000000000000 ] mass: 10.811000 - 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symbol: Ga # 9 coordinates: [ 0.538205350000000, 0.153481190000000, 0.250768410000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.461794650000000, 0.846518810000000, 0.250768410000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.538205350000000, 0.153481190000000, 0.749231590000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.038205350000000, 0.346518810000000, 0.250768410000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.038205350000000, 0.346518810000000, 0.749231590000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.961794650000000, 0.653481190000000, 0.250768410000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.461794650000000, 0.846518810000000, 0.749231590000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.961794650000000, 0.653481190000000, 0.749231590000000 ] mass: 69.723000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.793245350000000, 0.425324540000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.482124430000000, 0.313048740000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.206754650000000, 0.574675460000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.017875570000000, 0.813048740000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.517875570000000, 0.686951260000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.982124430000000, 0.186951260000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.706754650000000, 0.925324540000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.293245350000000, 0.074675460000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.156107360000000, 0.354998350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.624416410000000, 0.107497810000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.029439930000000, 0.901639700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.010464200000000, 0.769558190000000, 0.794376630000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.989535800000000, 0.230441810000000, 0.794376630000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.358716480000000, 0.096255950000000, 0.704947830000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.641283520000000, 0.903744050000000, 0.704947830000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.875583590000000, 0.607497810000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.510464200000000, 0.730441810000000, 0.794376630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.010464200000000, 0.769558190000000, 0.205623370000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.970560070000000, 0.098360300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.641283520000000, 0.903744050000000, 0.295052170000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.858716480000000, 0.403744050000000, 0.295052170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.343892640000000, 0.854998350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.989535800000000, 0.230441810000000, 0.205623370000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.489535800000000, 0.269558190000000, 0.794376630000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.470560070000000, 0.401639700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.340117540000000, 0.532083720000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.141283520000000, 0.596255950000000, 0.704947830000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.858716480000000, 0.403744050000000, 0.704947830000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.159882460000000, 0.032083720000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.529439930000000, 0.598360300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.659882460000000, 0.467916280000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.141283520000000, 0.596255950000000, 0.295052170000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.489535800000000, 0.269558190000000, 0.205623370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.124416410000000, 0.392502190000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.375583590000000, 0.892502190000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.843892640000000, 0.645001650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.656107360000000, 0.145001650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.840117540000000, 0.967916280000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.358716480000000, 0.096255950000000, 0.295052170000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.510464200000000, 0.730441810000000, 0.205623370000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 9.022269840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.415294630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.821401560000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.713162150000000, 0.479495900000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.713162150000000, 0.479495900000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.213162150000000, 0.020504100000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.213162150000000, 0.020504100000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.286837850000000, 0.520504100000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.286837850000000, 0.520504100000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.927973890000000, 0.120733440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.927973890000000, 0.120733440000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.786837850000000, 0.979495900000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.786837850000000, 0.979495900000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.072026110000000, 0.879266560000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.072026110000000, 0.879266560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.427973890000000, 0.379266560000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.427973890000000, 0.379266560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.572026110000000, 0.620733440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.572026110000000, 0.620733440000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Ga # 17 coordinates: [ 0.538205350000000, 0.153481190000000, 0.125384205000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.538205350000000, 0.153481190000000, 0.625384205000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.461794650000000, 0.846518810000000, 0.125384205000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.461794650000000, 0.846518810000000, 0.625384205000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.538205350000000, 0.153481190000000, 0.374615795000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.538205350000000, 0.153481190000000, 0.874615795000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.038205350000000, 0.346518810000000, 0.125384205000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.038205350000000, 0.346518810000000, 0.625384205000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 25 coordinates: [ 0.038205350000000, 0.346518810000000, 0.374615795000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.038205350000000, 0.346518810000000, 0.874615795000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.961794650000000, 0.653481190000000, 0.125384205000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.961794650000000, 0.653481190000000, 0.625384205000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 29 coordinates: [ 0.461794650000000, 0.846518810000000, 0.374615795000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.461794650000000, 0.846518810000000, 0.874615795000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.961794650000000, 0.653481190000000, 0.374615795000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.961794650000000, 0.653481190000000, 0.874615795000000 ] mass: 69.723000 reduced_to: 31 - symbol: B # 33 coordinates: [ 0.793245350000000, 0.425324540000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.793245350000000, 0.425324540000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.482124430000000, 0.313048740000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 36 coordinates: [ 0.482124430000000, 0.313048740000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 37 coordinates: [ 0.206754650000000, 0.574675460000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.206754650000000, 0.574675460000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.017875570000000, 0.813048740000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 40 coordinates: [ 0.017875570000000, 0.813048740000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 41 coordinates: [ 0.517875570000000, 0.686951260000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.517875570000000, 0.686951260000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.982124430000000, 0.186951260000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.982124430000000, 0.186951260000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 45 coordinates: [ 0.706754650000000, 0.925324540000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.706754650000000, 0.925324540000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.293245350000000, 0.074675460000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 48 coordinates: [ 0.293245350000000, 0.074675460000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.156107360000000, 0.354998350000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - 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