# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d30ac89-e170-40b0-b423-f0038dadb476/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 Sr(SbO3)2 / P-31m (162) / materials id 9126](https://mdr.nims.go.jp/datasets/050519d9-3a0d-4373-8e4a-6f16bba10f8c) ## 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: "P-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.304160930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.652080460000000, 4.593538110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.378022400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.376380190000000, 0.000000000000000, 0.291992740000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.623619810000000, 0.623619810000000, 0.291992740000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.376380190000000, 0.291992740000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.376380190000000, 0.376380190000000, 0.708007260000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.623619810000000, 0.708007260000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.623619810000000, 0.000000000000000, 0.708007260000000 ] mass: 15.999400 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.188531232969208, 0.108848557927245, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.217697116264918, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.185941955169246 ] # c*unit_cell: lattice: - [ 5.304160930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.652080460000000, 4.593538110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.378022400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.376380190000000, 0.000000000000000, 0.291992740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.623619810000000, 0.623619810000000, 0.291992740000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.376380190000000, 0.291992740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.376380190000000, 0.376380190000000, 0.708007260000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.623619810000000, 0.708007260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.623619810000000, 0.000000000000000, 0.708007260000000 ] mass: 15.999400 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9supercell: lattice: - [ 10.608321860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.304160920000000, 9.187076220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.756044800000000 ] # c points: - symbol: O # 1 coordinates: [ 0.188190095000000, 0.000000000000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.688190095000000, 0.000000000000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.188190095000000, 0.500000000000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.688190095000000, 0.500000000000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.188190095000000, 0.000000000000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.688190095000000, 0.000000000000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.188190095000000, 0.500000000000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.688190095000000, 0.500000000000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.311809905000000, 0.311809905000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.811809905000000, 0.311809905000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.311809905000000, 0.811809905000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.811809905000000, 0.811809905000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.311809905000000, 0.311809905000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.811809905000000, 0.311809905000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.311809905000000, 0.811809905000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.811809905000000, 0.811809905000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.188190095000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.188190095000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.688190095000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.688190095000000, 0.145996370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.188190095000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.188190095000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.688190095000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.688190095000000, 0.645996370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.188190095000000, 0.188190095000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.688190095000000, 0.188190095000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.188190095000000, 0.688190095000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.688190095000000, 0.688190095000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.188190095000000, 0.188190095000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.688190095000000, 0.188190095000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.188190095000000, 0.688190095000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.688190095000000, 0.688190095000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.311809905000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.311809905000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.811809905000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.811809905000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.311809905000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.311809905000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.811809905000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.811809905000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.311809905000000, 0.000000000000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.811809905000000, 0.000000000000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.311809905000000, 0.500000000000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.811809905000000, 0.500000000000000, 0.354003630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.311809905000000, 0.000000000000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.811809905000000, 0.000000000000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.311809905000000, 0.500000000000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.811809905000000, 0.500000000000000, 0.854003630000000 ] mass: 15.999400 reduced_to: 41 - symbol: Sr # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sb # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65born_effective_charge:- # 1 (O) - [ -1.643099890000000, 0.000000000000000, -0.357171080000000 ] - [ 0.000000000000000, -2.457843940000000, -0.000000000000000 ] - [ -0.436329290000000, 0.000000000000000, -1.467350640000000 ]- # 2 (O) - [ -2.254157927500000, 0.352794521688358, 0.178585539663310 ] - [ 0.352794523193861, -1.846785902500000, 0.309319228853949 ] - [ 0.218164645411309, 0.377872249461376, -1.467350640000000 ]- # 3 (O) - [ -2.254157927500000, -0.352794523018614, 0.178585540336690 ] - [ -0.352794521863605, -1.846785902500000, -0.309319228853949 ] - [ 0.218164644588692, -0.377872249461376, -1.467350640000000 ]- # 4 (O) - [ -2.254157927500000, 0.352794521688358, 0.178585539663310 ] - [ 0.352794523193861, -1.846785902500000, 0.309319228853949 ] - [ 0.218164645411309, 0.377872249461376, -1.467350640000000 ]- # 5 (O) - [ -2.254157927500000, -0.352794523018614, 0.178585540336690 ] - [ -0.352794521863605, -1.846785902500000, -0.309319228853949 ] - [ 0.218164644588692, -0.377872249461376, -1.467350640000000 ]- # 6 (O) - [ -1.643099890000000, 0.000000000000000, -0.357171080000000 ] - [ 0.000000000000000, -2.457843940000000, -0.000000000000000 ] - [ -0.436329290000000, 0.000000000000000, -1.467350640000000 ]- # 7 (Sr) - [ 2.471633200000000, 0.000000000000000, 0.000000000000000 ] - 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