# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2b33785-5039-4080-a3f6-f052f3cd1887/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 Sr2Si5N8 / Pmn2_1 (31) / materials id 9710](https://mdr.nims.go.jp/datasets/6a2eaf6e-88ee-4ce9-ad78-10ee4523dd63) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.706396860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.836707580000000, 0.000000000000000 ] # b - 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symbol: Si # 99 coordinates: [ 0.373884985000000, 0.916222830000000, 0.182998080000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.873884985000000, 0.916222830000000, 0.182998080000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.376115015000000, 0.083777170000000, 0.682998080000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 102 coordinates: [ 0.876115015000000, 0.083777170000000, 0.682998080000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 103 coordinates: [ 0.376115015000000, 0.583777170000000, 0.682998080000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 104 coordinates: [ 0.876115015000000, 0.583777170000000, 0.682998080000000 ] mass: 28.085500 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.000000000000000, 0.308543870000000, 0.868372830000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.500000000000000, 0.308543870000000, 0.868372830000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.000000000000000, 0.808543870000000, 0.868372830000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.500000000000000, 0.808543870000000, 0.868372830000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.250000000000000, 0.191456130000000, 0.368372830000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.750000000000000, 0.191456130000000, 0.368372830000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.250000000000000, 0.691456130000000, 0.368372830000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.750000000000000, 0.691456130000000, 0.368372830000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 113 coordinates: [ 0.000000000000000, 0.313740285000000, 0.499735190000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 114 coordinates: [ 0.500000000000000, 0.313740285000000, 0.499735190000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 115 coordinates: [ 0.000000000000000, 0.813740285000000, 0.499735190000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 116 coordinates: [ 0.500000000000000, 0.813740285000000, 0.499735190000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 117 coordinates: [ 0.250000000000000, 0.186259715000000, 0.999735190000000 ] mass: 87.620000 reduced_to: 117 - symbol: Sr # 118 coordinates: [ 0.750000000000000, 0.186259715000000, 0.999735190000000 ] mass: 87.620000 reduced_to: 117 - symbol: Sr # 119 coordinates: [ 0.250000000000000, 0.686259715000000, 0.999735190000000 ] mass: 87.620000 reduced_to: 117 - symbol: Sr # 120 coordinates: [ 0.750000000000000, 0.686259715000000, 0.999735190000000 ] mass: 87.620000 reduced_to: 117born_effective_charge:- # 1 (N) - [ -2.755463020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.931551020000000, 0.303106020000000 ] - [ 0.000000000000000, 0.347170850000000, -2.900415230000000 ]- # 2 (N) - [ -2.755463020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.931551020000000, -0.303106020000000 ] - [ 0.000000000000000, -0.347170850000000, -2.900415230000000 ]- # 3 (N) - [ -2.081689430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.115095550000000, 0.654051990000000 ] - [ 0.000000000000000, 0.730622900000000, -2.794015910000000 ]- # 4 (N) - [ -2.081689430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.115095550000001, -0.654051990000000 ] - [ 0.000000000000000, -0.730622900000000, -2.794015910000000 ]- # 5 (N) - [ -2.651028580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.484488840000000, -0.707658470000000 ] - [ 0.000000000000000, -0.714773350000000, -2.536585060000000 ]- # 6 (N) - [ -2.651028580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.484488840000000, 0.707658470000000 ] - [ 0.000000000000000, 0.714773350000000, -2.536585060000000 ]- # 7 (N) - [ -2.942518060000000, 0.404999800000000, -0.263631910000000 ] - [ 0.527030510000000, -2.403092510000000, -0.457512440000000 ] - [ -0.268498020000000, -0.389615930000000, -2.726354010000000 ]- # 8 (N) - [ -2.942518060000000, 0.404999800000000, 0.263631910000000 ] - [ 0.527030510000000, -2.403092510000000, 0.457512440000000 ] - [ 0.268498020000000, 0.389615930000000, -2.726354010000000 ]- # 9 (N) - [ -2.942518060000000, -0.404999800000000, 0.263631910000000 ] - [ -0.527030510000000, -2.403092510000000, -0.457512440000000 ] - [ 0.268498020000000, -0.389615930000000, -2.726354010000000 ]- # 10 (N) - [ -2.942518060000000, -0.404999800000000, -0.263631910000000 ] - [ -0.527030510000000, -2.403092510000000, 0.457512440000000 ] - [ -0.268498020000000, 0.389615930000000, -2.726354010000000 ]- # 11 (N) - [ -2.643498800000000, -0.313935170000000, -0.048895420000000 ] - [ -0.401418390000000, -3.037834770000000, -0.087453490000000 ] - [ -0.007504520000000, -0.039830440000000, -2.139973220000000 ]- # 12 (N) - [ -2.643498800000000, -0.313935170000000, 0.048895420000000 ] - [ -0.401418390000000, -3.037834770000001, 0.087453490000000 ] - [ 0.007504520000000, 0.039830440000000, -2.139973220000000 ]- # 13 (N) - [ -2.643498800000000, 0.313935170000000, 0.048895420000000 ] - [ 0.401418390000000, -3.037834770000001, -0.087453490000000 ] - [ 0.007504520000000, -0.039830440000000, -2.139973220000000 ]- # 14 (N) - [ -2.643498800000000, 0.313935170000000, -0.048895420000000 ] - [ 0.401418390000000, -3.037834770000001, 0.087453490000000 ] - [ -0.007504520000000, 0.039830440000000, -2.139973220000000 ]- # 15 (N) - [ -1.966445400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.288202760000000, 0.638065010000000 ] - [ 0.000000000000000, 0.777902610000000, -2.705416550000000 ]- # 16 (N) - [ -1.966445400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.288202760000001, -0.638065010000000 ] - [ 0.000000000000000, -0.777902610000000, -2.705416550000000 ]- # 17 (Si) - [ 3.253428920000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.505784390000001, 0.045155940000000 ] - [ 0.000000000000000, -0.060032520000000, 3.311913740000000 ]- # 18 (Si) - [ 3.253428920000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.505784390000001, -0.045155940000000 ] - [ 0.000000000000000, 0.060032520000000, 3.311913740000000 ]- # 19 (Si) - [ 3.068804600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.629828310000001, -0.203734410000000 ] - [ 0.000000000000000, 0.095387340000000, 3.180929560000000 ]- # 20 (Si) - [ 3.068804600000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.629828310000001, 0.203734410000000 ] - [ 0.000000000000000, -0.095387340000000, 3.180929560000000 ]- # 21 (Si) - [ 2.587669860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.205494100000001, -0.024064470000000 ] - [ 0.000000000000000, 0.028095570000000, 3.147988460000000 ]- # 22 (Si) - [ 2.587669860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.205494100000001, 0.024064470000000 ] - [ 0.000000000000000, -0.028095570000000, 3.147988460000000 ]- # 23 (Si) - [ 3.228071790000000, 0.195202780000000, 0.094951320000000 ] - [ 0.013548530000000, 3.196330590000001, -0.176006810000000 ] - [ 0.145710360000000, -0.082760960000000, 2.991412050000000 ]- # 24 (Si) - [ 3.228071790000001, 0.195202780000000, -0.094951320000000 ] - [ 0.013548530000000, 3.196330590000001, 0.176006810000000 ] - [ -0.145710360000000, 0.082760960000000, 2.991412050000000 ]- # 25 (Si) - [ 3.228071790000001, -0.195202780000000, -0.094951320000000 ] - [ -0.013548530000000, 3.196330590000001, -0.176006810000000 ] - [ -0.145710360000000, -0.082760960000000, 2.991412050000000 ]- # 26 (Si) - [ 3.228071790000001, -0.195202780000000, 0.094951320000000 ] - [ -0.013548530000000, 3.196330590000001, 0.176006810000000 ] - [ 0.145710360000000, 0.082760960000000, 2.991412050000000 ]- # 27 (Sr) - [ 2.684022420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.433000870000000, 0.313393360000000 ] - [ 0.000000000000000, 0.237054220000000, 2.519955750000000 ]- # 28 (Sr) - [ 2.684022420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.433000870000000, -0.313393360000000 ] - [ 0.000000000000000, -0.237054220000000, 2.519955750000000 ]- # 29 (Sr) - [ 2.576590790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.534423880000000, -0.221076070000000 ] - [ 0.000000000000000, -0.186878260000000, 2.525475590000000 ]- # 30 (Sr) - 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