# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77694ca5-dadd-4ba5-a117-abe04da5e2a7/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 DyGaO3 / P6_3cm (185) / materials id 769015](https://mdr.nims.go.jp/datasets/f2ff28e4-39a9-4835-9718-247f3c8d1bc8) ## 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: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.041290380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.020645190000000, 5.231910940000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.347205925000000, 0.000000000000000, 0.340496280000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.847205925000000, 0.000000000000000, 0.340496280000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.347205925000000, 0.500000000000000, 0.340496280000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.847205925000000, 0.500000000000000, 0.340496280000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Dy) - [ 3.928088590000000, -0.119076710000000, 0.000000000000000 ] - [ 0.119076700000000, 3.928088590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.442102990000000 ]- # 2 (Dy) - [ 3.839978240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.839978240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.502968940000000 ]- # 3 (Dy) - [ 3.839978240000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.839978240000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.502968940000000 ]- # 4 (Dy) - [ 3.928088585655710, 0.119076702475469, 0.000000000000000 ] - [ -0.119076707524531, 3.928088594344290, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.442102990000000 ]- # 5 (Dy) - [ 3.928088585655710, -0.119076702475469, 0.000000000000000 ] - [ 0.119076707524531, 3.928088594344290, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.442102990000000 ]- # 6 (Dy) - [ 3.928088594344290, 0.119076702475469, 0.000000000000000 ] - [ -0.119076707524531, 3.928088585655710, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.442102990000000 ]- # 7 (Ga) - [ 2.872548540000000, -0.003788090000000, -0.086297560000000 ] - [ -0.003788090000000, 2.868174420000000, -0.149471770000000 ] - [ -0.045778370000000, -0.079290470000000, 3.448736220000000 ]- # 8 (Ga) - [ 2.872548540000000, -0.003788090000000, 0.086297560000000 ] - [ -0.003788090000000, 2.868174420000000, 0.149471770000000 ] - [ 0.045778370000000, 0.079290470000000, 3.448736220000000 ]- # 9 (Ga) - [ 2.872548532171821, 0.003788094518561, -0.086297569950847 ] - [ 0.003788094520641, 2.868174427828179, 0.149471764254876 ] - [ -0.045778376307439, 0.079290466358399, 3.448736220000000 ]- # 10 (Ga) - [ 2.872548532171821, 0.003788094518561, 0.086297569950847 ] - [ 0.003788094520641, 2.868174427828179, -0.149471764254876 ] - [ 0.045778376307439, -0.079290466358399, 3.448736220000000 ]- # 11 (Ga) - [ 2.865987367828178, -0.000000004520121, -0.172595129950847 ] - [ -0.000000004519081, 2.874735592171822, -0.000000005745124 ] - [ -0.091556746307439, -0.000000003641601, 3.448736220000000 ]- # 12 (Ga) - [ 2.865987367828178, -0.000000004520121, 0.172595129950847 ] - [ -0.000000004519081, 2.874735592171822, 0.000000005745124 ] - [ 0.091556746307439, 0.000000003641601, 3.448736220000000 ]- # 13 (O) - [ -2.333252330000000, 0.035803610000000, -0.094559240000000 ] - [ 0.035803610000000, -2.291909890000000, -0.163781410000000 ] - [ -0.066225260000000, -0.114705510000000, -2.390042930000000 ]- # 14 (O) - [ -2.213492690000000, -0.015691380000000, -0.089497210000000 ] - [ -0.015691380000000, -2.231611540000000, -0.155013710000000 ] - [ -0.055067110000000, -0.095379030000000, -2.516500110000000 ]- # 15 (O) - [ -2.213492690000000, -0.015691380000000, 0.089497210000000 ] - [ -0.015691380000000, -2.231611540000000, 0.155013710000000 ] - [ 0.055067110000000, 0.095379030000000, -2.516500110000000 ]- # 16 (O) - [ -2.333252330000000, 0.035803610000000, 0.094559240000000 ] - [ 0.035803610000000, -2.291909890000000, 0.163781410000000 ] - [ 0.066225260000000, 0.114705510000000, -2.390042930000000 ]- # 17 (O) - [ -2.237665110000000, 0.004000130000000, 0.000000000000000 ] - [ -0.004000120000000, -2.237665110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.983360030000000 ]- # 18 (O) - [ -2.237665105669397, -0.004000122499176, 0.000000000000000 ] - [ 0.004000127500824, -2.237665114330603, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.983360030000000 ]- # 19 (O) - [ -2.226509960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.226509960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.047034420000000 ]- # 20 (O) - [ -2.226509960000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.226509960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.047034420000000 ]- # 21 (O) - [ -2.333252335807190, -0.035803606637383, -0.094559241708155 ] - [ -0.035803606657052, -2.291909884192810, 0.163781409013796 ] - [ -0.066225255627693, 0.114705512524353, -2.390042930000000 ]- # 22 (O) - [ -2.213492693799564, 0.015691382189370, -0.089497205776437 ] - [ 0.015691382197990, -2.231611536200435, 0.155013712438475 ] - [ -0.055067107979662, 0.095379031166442, -2.516500110000000 ]- # 23 (O) - [ -2.271238664192810, -0.000000003347866, -0.189118481708155 ] - [ -0.000000003357700, -2.353923555807191, -0.000000000986204 ] - [ -0.132450515627693, 0.000000002524353, -2.390042930000000 ]- # 24 (O) - [ -2.213492693799564, 0.015691382189370, 0.089497205776437 ] - [ 0.015691382197990, -2.231611536200435, -0.155013712438475 ] - [ 0.055067107979662, -0.095379031166442, -2.516500110000000 ]- # 25 (O) - [ -2.333252335807190, -0.035803606637383, 0.094559241708155 ] - [ -0.035803606657052, -2.291909884192810, -0.163781409013796 ] - [ 0.066225255627693, -0.114705512524353, -2.390042930000000 ]- # 26 (O) - [ -2.240670961200435, -0.000000002195835, -0.178994415776437 ] - [ -0.000000002191525, -2.204433268799565, 0.000000002438475 ] - [ -0.110134217979662, 0.000000001166442, -2.516500110000000 ]- # 27 (O) - [ -2.237665105669397, 0.004000122499176, 0.000000000000000 ] - [ -0.004000127500824, -2.237665114330603, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.983360030000000 ]- # 28 (O) - [ -2.237665114330603, -0.004000122499176, 0.000000000000000 ] - [ 0.004000127500824, -2.237665105669397, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.983360030000000 ]- # 29 (O) - 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