# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2bc7121b-4664-4fa4-b4b6-037f12b56c41/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 K3SbO3 / P2_13 (198) / materials id 17250](https://mdr.nims.go.jp/datasets/c1601007-94a5-4ccc-a3c6-9d12980de400) ## 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_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.405235279999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.405235279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.405235279999999 ] # c points: - symbol: O # 1 coordinates: [ 0.494441720000000, 0.786372250000000, 0.939824120000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.994441720000000, 0.713627750000000, 0.060175880000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.505558280000000, 0.286372250000000, 0.560175880000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.713627750000000, 0.060175880000000, 0.994441720000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.786372250000000, 0.939824120000000, 0.494441720000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.939824120000000, 0.494441720000000, 0.786372250000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.286372250000000, 0.560175880000000, 0.505558280000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.213627750000000, 0.439824120000000, 0.005558280000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.439824120000000, 0.005558280000000, 0.213627750000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.005558280000000, 0.213627750000000, 0.439824120000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.560175880000000, 0.505558280000000, 0.286372250000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.060175880000000, 0.994441720000000, 0.713627750000000 ] mass: 15.999400 - symbol: K # 13 coordinates: [ 0.024095560000000, 0.024095560000000, 0.024095560000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.475904440000000, 0.975904440000000, 0.524095560000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.524095560000000, 0.475904440000000, 0.975904440000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.975904440000000, 0.524095560000000, 0.475904440000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.215486590000000, 0.715486590000000, 0.784513410000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.284513410000000, 0.284513410000000, 0.284513410000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.211182370000000, 0.288817630000000, 0.711182370000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.288817630000000, 0.711182370000000, 0.211182370000000 ] mass: 39.098300 - symbol: K # 21 coordinates: [ 0.711182370000000, 0.211182370000000, 0.288817630000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.788817630000000, 0.788817630000000, 0.788817630000000 ] mass: 39.098300 - symbol: K # 23 coordinates: [ 0.715486590000000, 0.784513410000000, 0.215486590000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.784513410000000, 0.215486590000000, 0.715486590000000 ] mass: 39.098300 - symbol: Sb # 25 coordinates: [ 0.485519350000000, 0.014480650000000, 0.985519350000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.014480650000000, 0.985519350000000, 0.485519350000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.985519350000000, 0.485519350000000, 0.014480650000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.514480650000000, 0.514480650000000, 0.514480650000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.118973469116263, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.118973469116263, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118973469116263 ] # c*unit_cell: lattice: - [ 8.405235279999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.405235279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.405235279999999 ] # c points: - symbol: O # 1 coordinates: [ 0.494441720000000, 0.786372250000000, 0.939824120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.994441720000000, 0.713627750000000, 0.060175880000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.505558280000000, 0.286372250000000, 0.560175880000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.713627750000000, 0.060175880000000, 0.994441720000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.786372250000000, 0.939824120000000, 0.494441720000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.939824120000000, 0.494441720000000, 0.786372250000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.286372250000000, 0.560175880000000, 0.505558280000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.213627750000000, 0.439824120000000, 0.005558280000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.439824120000000, 0.005558280000000, 0.213627750000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.005558280000000, 0.213627750000000, 0.439824120000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.560175880000000, 0.505558280000000, 0.286372250000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.060175880000000, 0.994441720000000, 0.713627750000000 ] mass: 15.999400 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.024095560000000, 0.024095560000000, 0.024095560000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.475904440000000, 0.975904440000000, 0.524095560000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.524095560000000, 0.475904440000000, 0.975904440000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.975904440000000, 0.524095560000000, 0.475904440000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.215486590000000, 0.715486590000000, 0.784513410000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.284513410000000, 0.284513410000000, 0.284513410000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.211182370000000, 0.288817630000000, 0.711182370000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.288817630000000, 0.711182370000000, 0.211182370000000 ] mass: 39.098300 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.711182370000000, 0.211182370000000, 0.288817630000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.788817630000000, 0.788817630000000, 0.788817630000000 ] mass: 39.098300 reduced_to: 22 - symbol: K # 23 coordinates: [ 0.715486590000000, 0.784513410000000, 0.215486590000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.784513410000000, 0.215486590000000, 0.715486590000000 ] mass: 39.098300 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.485519350000000, 0.014480650000000, 0.985519350000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.014480650000000, 0.985519350000000, 0.485519350000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.985519350000000, 0.485519350000000, 0.014480650000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.514480650000000, 0.514480650000000, 0.514480650000000 ] mass: 121.760000 reduced_to: 28supercell: lattice: - [ 8.405235279999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.405235279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.405235279999999 ] # c points: - symbol: O # 1 coordinates: [ 0.494441720000000, 0.786372250000000, 0.939824120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.994441720000000, 0.713627750000000, 0.060175880000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.505558280000000, 0.286372250000000, 0.560175880000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.713627750000000, 0.060175880000000, 0.994441720000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.786372250000000, 0.939824120000000, 0.494441720000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.939824120000000, 0.494441720000000, 0.786372250000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.286372250000000, 0.560175880000000, 0.505558280000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.213627750000000, 0.439824120000000, 0.005558280000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.439824120000000, 0.005558280000000, 0.213627750000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.005558280000000, 0.213627750000000, 0.439824120000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.560175880000000, 0.505558280000000, 0.286372250000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.060175880000000, 0.994441720000000, 0.713627750000000 ] mass: 15.999400 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.024095560000000, 0.024095560000000, 0.024095560000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.475904440000000, 0.975904440000000, 0.524095560000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.524095560000000, 0.475904440000000, 0.975904440000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.975904440000000, 0.524095560000000, 0.475904440000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.215486590000000, 0.715486590000000, 0.784513410000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.284513410000000, 0.284513410000000, 0.284513410000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.211182370000000, 0.288817630000000, 0.711182370000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.288817630000000, 0.711182370000000, 0.211182370000000 ] mass: 39.098300 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.711182370000000, 0.211182370000000, 0.288817630000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.788817630000000, 0.788817630000000, 0.788817630000000 ] mass: 39.098300 reduced_to: 22 - symbol: K # 23 coordinates: [ 0.715486590000000, 0.784513410000000, 0.215486590000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.784513410000000, 0.215486590000000, 0.715486590000000 ] mass: 39.098300 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.485519350000000, 0.014480650000000, 0.985519350000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.014480650000000, 0.985519350000000, 0.485519350000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.985519350000000, 0.485519350000000, 0.014480650000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.514480650000000, 0.514480650000000, 0.514480650000000 ] mass: 121.760000 reduced_to: 28born_effective_charge:- # 1 (O) - [ -1.284005630000000, -0.177386790000000, -0.044272090000000 ] - [ 0.109728660000000, -2.618918430000000, -0.142878540000000 ] - [ -0.001711420000000, -0.492339950000000, -1.317078960000000 ]- # 2 (O) - [ -1.284005630000000, 0.177386790000000, 0.044272090000000 ] - [ -0.109728660000000, -2.618918430000000, -0.142878540000000 ] - [ 0.001711420000000, -0.492339950000000, -1.317078960000000 ]- # 3 (O) - [ -1.284005630000000, 0.177386790000000, -0.044272090000000 ] - [ -0.109728660000000, -2.618918430000000, 0.142878540000000 ] - [ -0.001711420000000, 0.492339950000000, -1.317078960000000 ]- # 4 (O) - [ -2.618918430000000, -0.142878540000000, -0.109728660000000 ] - [ -0.492339950000000, -1.317078960000000, 0.001711420000000 ] - [ 0.177386790000000, 0.044272090000000, -1.284005630000000 ]- # 5 (O) - [ -2.618918430000000, -0.142878540000000, 0.109728660000000 ] - [ -0.492339950000000, -1.317078960000000, -0.001711420000000 ] - [ -0.177386790000000, -0.044272090000000, -1.284005630000000 ]- # 6 (O) - [ -1.317078960000000, -0.001711420000000, -0.492339950000000 ] - [ -0.044272090000000, -1.284005630000000, -0.177386790000000 ] - [ -0.142878540000000, 0.109728660000000, -2.618918430000000 ]- # 7 (O) - [ -2.618918430000000, 0.142878540000000, -0.109728660000000 ] - [ 0.492339950000000, -1.317078960000000, -0.001711420000000 ] - [ 0.177386790000000, -0.044272090000000, -1.284005630000000 ]- # 8 (O) - [ -2.618918430000000, 0.142878540000000, 0.109728660000000 ] - [ 0.492339950000000, -1.317078960000000, 0.001711420000000 ] - [ -0.177386790000000, 0.044272090000000, -1.284005630000000 ]- # 9 (O) - [ -1.317078960000000, 0.001711420000000, 0.492339950000000 ] - [ 0.044272090000000, -1.284005630000000, -0.177386790000000 ] - [ 0.142878540000000, 0.109728660000000, -2.618918430000000 ]- # 10 (O) - [ -1.284005630000000, -0.177386790000000, 0.044272090000000 ] - [ 0.109728660000000, -2.618918430000000, 0.142878540000000 ] - [ 0.001711420000000, 0.492339950000000, -1.317078960000000 ]- # 11 (O) - [ -1.317078960000000, -0.001711420000000, 0.492339950000000 ] - [ -0.044272090000000, -1.284005630000000, 0.177386790000000 ] - [ 0.142878540000000, -0.109728660000000, -2.618918430000000 ]- # 12 (O) - [ -1.317078960000000, 0.001711420000000, -0.492339950000000 ] - [ 0.044272090000000, -1.284005630000000, 0.177386790000000 ] - [ -0.142878540000000, -0.109728660000000, -2.618918430000000 ]- # 13 (K) - [ 1.296958250000000, -0.046730290000000, 0.025756510000000 ] - [ 0.025756510000000, 1.296958250000000, -0.046730290000000 ] - [ -0.046730290000000, 0.025756510000000, 1.296958250000000 ]- # 14 (K) - [ 1.296958250000000, -0.046730290000000, -0.025756510000000 ] - [ 0.025756510000000, 1.296958250000000, 0.046730290000000 ] - [ 0.046730290000000, -0.025756510000000, 1.296958250000000 ]- # 15 (K) - [ 1.296958250000000, 0.046730290000000, -0.025756510000000 ] - [ -0.025756510000000, 1.296958250000000, -0.046730290000000 ] - [ 0.046730290000000, 0.025756510000000, 1.296958250000000 ]- # 16 (K) - [ 1.296958250000000, 0.046730290000000, 0.025756510000000 ] - [ -0.025756510000000, 1.296958250000000, 0.046730290000000 ] - [ -0.046730290000000, -0.025756510000000, 1.296958250000000 ]- # 17 (K) - [ 1.123904460000000, 0.017612870000000, -0.061321510000000 ] - [ 0.061321510000000, 1.123904460000000, -0.017612870000000 ] - [ -0.017612870000000, -0.061321510000000, 1.123904460000000 ]- # 18 (K) - [ 1.123904460000000, 0.017612870000000, 0.061321510000000 ] - [ 0.061321510000000, 1.123904460000000, 0.017612870000000 ] - [ 0.017612870000000, 0.061321510000000, 1.123904460000000 ]- # 19 (K) - [ 1.103057910000000, 0.080476400000000, -0.097452700000000 ] - [ 0.097452700000000, 1.103057910000000, 0.080476410000000 ] - [ -0.080476400000000, 0.097452700000000, 1.103057910000000 ]- # 20 (K) - [ 1.103057910000000, 0.080476400000000, 0.097452700000000 ] - [ 0.097452700000000, 1.103057910000000, -0.080476410000000 ] - [ 0.080476400000000, -0.097452700000000, 1.103057910000000 ]- # 21 (K) - [ 1.103057910000000, -0.080476400000000, 0.097452700000000 ] - [ -0.097452700000000, 1.103057910000000, 0.080476410000000 ] - [ 0.080476400000000, 0.097452700000000, 1.103057910000000 ]- # 22 (K) - [ 1.103057910000000, -0.080476400000000, -0.097452700000000 ] - [ -0.097452700000000, 1.103057910000000, -0.080476410000000 ] - [ -0.080476400000000, -0.097452700000000, 1.103057910000000 ]- # 23 (K) - [ 1.123904460000000, -0.017612870000000, 0.061321510000000 ] - [ -0.061321510000000, 1.123904460000000, -0.017612870000000 ] - [ 0.017612870000000, -0.061321510000000, 1.123904460000000 ]- # 24 (K) - [ 1.123904460000000, -0.017612870000000, -0.061321510000000 ] - [ -0.061321510000000, 1.123904460000000, 0.017612870000000 ] - [ -0.017612870000000, 0.061321510000000, 1.123904460000000 ]- # 25 (Sb) - [ 1.696082410000000, 0.168229120000000, -0.218895200000000 ] - [ 0.218895200000000, 1.696082410000000, 0.168229120000000 ] - [ -0.168229120000000, 0.218895200000000, 1.696082410000000 ]- # 26 (Sb) - [ 1.696082410000000, 0.168229120000000, 0.218895200000000 ] - [ 0.218895200000000, 1.696082410000000, -0.168229120000000 ] - [ 0.168229120000000, -0.218895200000000, 1.696082410000000 ]- # 27 (Sb) - [ 1.696082410000000, -0.168229120000000, 0.218895200000000 ] - [ -0.218895200000000, 1.696082410000000, 0.168229120000000 ] - [ 0.168229120000000, 0.218895200000000, 1.696082410000000 ]- # 28 (Sb) - [ 1.696082410000000, -0.168229120000000, -0.218895200000000 ] - [ -0.218895200000000, 1.696082410000000, -0.168229120000000 ] - [ -0.168229120000000, -0.218895200000000, 1.696082410000000 ]dielectric_constant: - [ 3.103527670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.103527670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.103527670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0345391900000000, 0.0038300000000000, 0.0016049700000000 ] - [ 0.0039652200000000, -0.0004102700000000, 0.0000418400000000 ] - [ -0.0006739300000000, -0.0005431100000000, 0.0004002800000000 ] - [ -0.0037301600000000, 0.0152689200000000, 0.0010306600000000 ] - [ 0.0014486700000000, 0.0011904700000000, -0.0005870400000000 ] - [ 0.0020811500000000, -0.0005931800000000, 0.0004029100000000 ] - [ -0.0014894800000000, 0.0010074300000000, 0.0002275200000000 ] - [ 0.0022940400000000, 0.0012809300000000, -0.0005767600000000 ] - [ -0.0029759100000000, -0.0010082200000000, -0.0016150400000000 ] - [ 0.0005032800000000, 0.0000387300000000, -0.0000378500000000 ] - [ -0.0012774100000000, -0.0005791300000000, 0.0010578300000000 ] - [ 0.0022006700000000, -0.0002205600000000, 0.0004881100000000 ] - [ -0.0021706200000000, 0.0003276700000000, -0.0000304100000000 ] - [ 0.0010367700000000, -0.0001793500000000, 0.0000829900000000 ] - [ 0.0025180900000000, 0.0001213600000000, -0.0000200100000000 ] - [ -0.0007135400000000, 0.0000550600000000, -0.0000453800000000 ] - [ 0.0052453600000000, 0.0011360600000000, 0.0021718400000000 ] - [ -0.0002886500000000, 0.0000128700000000, 0.0002497400000000 ] - [ -0.0004740200000000, -0.0001277900000000, -0.0003421600000000 ] - [ 0.0014039100000000, -0.0006330200000000, 0.0007492900000000 ] - [ 0.0003915400000000, -0.0001791800000000, -0.0002856500000000 ] - [ 0.0037501600000000, 0.0000665000000000, -0.0012458600000000 ] - 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