# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c48c38eb-232f-43e7-959c-812be2203c7c/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 SrPS3 / P2_1/c (14) / materials id 9788](https://mdr.nims.go.jp/datasets/921a9137-8251-46df-9c29-e359c8629255) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.605128470000000, 0.000000000000000, -0.013971990000000 ] # a - [ 0.000000000000000, 7.506513460000000, 0.000000000000000 ] # b - 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symbol: Sr # 20 coordinates: [ 0.291755840000000, 0.111120610000000, 0.750749900000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.151614489314420, 0.000000000000000, 0.102575211919229 ] # a* - [ 0.000000000000000, 0.133217638964974, 0.000000000000000 ] # b* - [ 0.000226820303403, 0.000000000000000, 0.107227191228946 ] # c*unit_cell: lattice: - [ 6.605128470000000, 0.000000000000000, -0.013971990000000 ] # a - [ 0.000000000000000, 7.506513460000000, 0.000000000000000 ] # b - [ -6.318569430000000, 0.000000000000000, 9.339358499999999 ] # c points: - symbol: P # 1 coordinates: [ 0.628198500000000, 0.390798220000000, 0.066162510000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.371801500000000, 0.890798220000000, 0.433837490000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.371801500000000, 0.609201780000000, 0.933837490000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.628198500000000, 0.109201780000000, 0.566162510000000 ] mass: 30.973762 reduced_to: 4 - 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symbol: S # 14 coordinates: [ 0.216325380000000, 0.692744770000000, 0.036558190000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.216325380000000, 0.807255230000000, 0.536558190000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.783674620000000, 0.307255230000000, 0.963441810000000 ] mass: 32.065000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.291755840000000, 0.388879390000000, 0.250749900000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.708244160000000, 0.888879390000000, 0.249250100000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.708244160000000, 0.611120610000000, 0.749250100000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.291755840000000, 0.111120610000000, 0.750749900000000 ] mass: 87.620000 reduced_to: 20supercell: lattice: - [ 13.210256940000001, 0.000000000000000, -0.027943980000000 ] # a - [ 0.000000000000000, 15.013026920000000, 0.000000000000000 ] # b - 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symbol: S # 54 coordinates: [ 0.608162690000000, 0.346372385000000, 0.036558190000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.108162690000000, 0.846372385000000, 0.036558190000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.608162690000000, 0.846372385000000, 0.036558190000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.108162690000000, 0.403627615000000, 0.536558190000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.608162690000000, 0.403627615000000, 0.536558190000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.108162690000000, 0.903627615000000, 0.536558190000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.608162690000000, 0.903627615000000, 0.536558190000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.391837310000000, 0.153627615000000, 0.963441810000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.891837310000000, 0.153627615000000, 0.963441810000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.391837310000000, 0.653627615000000, 0.963441810000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.891837310000000, 0.653627615000000, 0.963441810000000 ] mass: 32.065000 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.145877920000000, 0.194439695000000, 0.250749900000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.645877920000000, 0.194439695000000, 0.250749900000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.145877920000000, 0.694439695000000, 0.250749900000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.645877920000000, 0.694439695000000, 0.250749900000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.354122080000000, 0.444439695000000, 0.249250100000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.854122080000000, 0.444439695000000, 0.249250100000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.354122080000000, 0.944439695000000, 0.249250100000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.854122080000000, 0.944439695000000, 0.249250100000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.354122080000000, 0.305560305000000, 0.749250100000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.854122080000000, 0.305560305000000, 0.749250100000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.354122080000000, 0.805560305000000, 0.749250100000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.854122080000000, 0.805560305000000, 0.749250100000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.145877920000000, 0.055560305000000, 0.750749900000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.645877920000000, 0.055560305000000, 0.750749900000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.145877920000000, 0.555560305000000, 0.750749900000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.645877920000000, 0.555560305000000, 0.750749900000000 ] mass: 87.620000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.190348000000000, 0.309316960000000, -0.260472400000000 ] - [ 0.384411320000000, 1.836125680000000, 0.472257140000000 ] - [ -0.198306260000000, 0.361272950000000, 2.033638110000000 ]- # 2 (P) - [ 2.190348000000000, -0.309316960000000, -0.260472400000000 ] - [ -0.384411320000000, 1.836125680000000, -0.472257140000000 ] - [ -0.198306260000000, -0.361272950000000, 2.033638110000001 ]- # 3 (P) - [ 2.190348000000000, 0.309316960000000, -0.260472400000000 ] - [ 0.384411320000000, 1.836125680000000, 0.472257140000000 ] - [ -0.198306260000000, 0.361272950000000, 2.033638110000001 ]- # 4 (P) - [ 2.190348000000000, -0.309316960000000, -0.260472400000000 ] - [ -0.384411320000000, 1.836125680000000, -0.472257140000000 ] - [ -0.198306260000000, -0.361272950000000, 2.033638110000001 ]- # 5 (S) - [ -1.491089070000000, 0.504774320000000, 0.276058140000000 ] - [ 0.486777230000000, -1.916767720000000, -0.102333660000000 ] - [ 0.220401060000000, -0.098119130000000, -1.179219920000000 ]- # 6 (S) - [ -1.491089070000000, -0.504774320000000, 0.276058140000000 ] - [ -0.486777230000000, -1.916767720000000, 0.102333660000000 ] - [ 0.220401060000000, 0.098119130000000, -1.179219920000000 ]- # 7 (S) - [ -1.491089070000000, 0.504774320000000, 0.276058140000000 ] - [ 0.486777230000000, -1.916767720000000, -0.102333660000000 ] - [ 0.220401060000000, -0.098119130000000, -1.179219920000000 ]- # 8 (S) - [ -1.491089070000000, -0.504774320000000, 0.276058140000000 ] - [ -0.486777230000000, -1.916767720000000, 0.102333660000000 ] - [ 0.220401060000000, 0.098119130000000, -1.179219920000000 ]- # 9 (S) - [ -1.391037110000000, -0.059791220000000, -0.173000240000000 ] - [ -0.141645280000000, -1.249572670000000, 0.240468930000000 ] - [ -0.239308990000000, 0.440360620000000, -1.888255030000000 ]- # 10 (S) - [ -1.391037110000000, 0.059791220000000, -0.173000240000000 ] - [ 0.141645280000000, -1.249572670000000, -0.240468930000000 ] - [ -0.239308990000000, -0.440360620000000, -1.888255030000001 ]- # 11 (S) - [ -1.391037110000000, -0.059791220000000, -0.173000240000000 ] - [ -0.141645280000000, -1.249572670000000, 0.240468930000000 ] - [ -0.239308990000000, 0.440360620000000, -1.888255030000001 ]- # 12 (S) - [ -1.391037110000000, 0.059791220000000, -0.173000240000000 ] - [ 0.141645280000000, -1.249572670000000, -0.240468930000000 ] - [ -0.239308990000000, -0.440360620000000, -1.888255030000001 ]- # 13 (S) - [ -1.891100400000000, -0.067410810000000, 0.259903890000000 ] - [ -0.151448340000000, -1.102929730000000, 0.048379270000000 ] - [ 0.162037160000000, -0.112017200000000, -1.501451110000000 ]- # 14 (S) - [ -1.891100400000000, 0.067410810000000, 0.259903890000000 ] - [ 0.151448340000000, -1.102929730000000, -0.048379270000000 ] - [ 0.162037160000000, 0.112017200000000, -1.501451110000001 ]- # 15 (S) - [ -1.891100400000000, -0.067410810000000, 0.259903890000000 ] - [ -0.151448340000000, -1.102929730000000, 0.048379270000000 ] - [ 0.162037160000000, -0.112017200000000, -1.501451110000001 ]- # 16 (S) - [ -1.891100400000000, 0.067410810000000, 0.259903890000000 ] - [ 0.151448340000000, -1.102929730000000, -0.048379270000000 ] - [ 0.162037160000000, 0.112017200000000, -1.501451110000001 ]- # 17 (Sr) - [ 2.582878590000000, 0.041184790000000, -0.102489390000000 ] - [ 0.177154900000000, 2.433144440000000, -0.210592080000000 ] - [ 0.055177020000000, -0.458942390000000, 2.535287940000000 ]- # 18 (Sr) - [ 2.582878590000000, -0.041184790000000, -0.102489390000000 ] - [ -0.177154900000000, 2.433144440000000, 0.210592080000000 ] - [ 0.055177020000000, 0.458942390000000, 2.535287940000000 ]- # 19 (Sr) - [ 2.582878590000000, 0.041184790000000, -0.102489390000000 ] - [ 0.177154900000000, 2.433144440000000, -0.210592080000000 ] - [ 0.055177020000000, -0.458942390000000, 2.535287940000000 ]- # 20 (Sr) - [ 2.582878590000000, -0.041184790000000, -0.102489390000000 ] - [ -0.177154900000000, 2.433144440000000, 0.210592080000000 ] - [ 0.055177020000000, 0.458942390000000, 2.535287940000000 ]dielectric_constant: - [ 5.301370570000000, 0.000000000000000, -0.074260210000000 ] - 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