# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0f5ce0f-b902-4d40-b3f6-0eeca7fdbc30/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(SmS2)2 / I-42d (122) / materials id 34508](https://mdr.nims.go.jp/datasets/bc27f32b-7aa6-4327-835a-2d33c9317448) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.245815250000000, 4.245815250000000, 4.238309520000000 ] # a - [ 4.245815250000000, -4.245815250000000, 4.238309520000000 ] # b - [ 4.245815250000000, 4.245815250000000, -4.238309520000000 ] # c points: - symbol: S # 1 coordinates: [ 0.979197250000000, 0.730876130000000, 0.093896980000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.480876130000000, 0.229197250000000, 0.593896980000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.635300270000000, 0.886979150000000, 0.406103020000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.114699730000000, 0.020802750000000, 0.751678880000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.770802750000000, 0.364699730000000, 0.251678880000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.636979150000000, 0.885300270000000, 0.906103020000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.269123870000000, 0.363020850000000, 0.248321120000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.113020850000000, 0.519123870000000, 0.748321120000000 ] mass: 32.065000 - symbol: Sm # 9 coordinates: [ 0.875000000000000, 0.251905740000000, 0.876905740000000 ] mass: 150.360000 - symbol: Sm # 10 coordinates: [ 0.748094260000000, 0.625000000000000, 0.623094260000000 ] mass: 150.360000 - symbol: Sm # 11 coordinates: [ 0.375000000000000, 0.998094260000000, 0.123094260000000 ] mass: 150.360000 - symbol: Sm # 12 coordinates: [ 0.001905740000000, 0.125000000000000, 0.376905740000000 ] mass: 150.360000 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.117763013828734, 0.117971563341603 ] # a* - [ 0.117763013828734, 0.000000000000000, 0.117971563341603 ] # b* - [ 0.117763013828734, 0.117763013828734, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.491630499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.491630499999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.476619039999999 ] # c points: - symbol: S # 1 coordinates: [ 0.922787930000000, 0.171109050000000, 0.808088200000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.171109050000000, 0.422787930000000, 0.058088200000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.328890950000000, 0.077212070000000, 0.558088200000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.828890950000000, 0.922787930000000, 0.191911800000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.922787930000000, 0.328890950000000, 0.441911800000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.077212070000000, 0.828890950000000, 0.808088200000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.171109050000000, 0.077212070000000, 0.191911800000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.577212070000000, 0.171109050000000, 0.941911800000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.422787930000000, 0.671109050000000, 0.308088200000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.671109050000000, 0.922787930000000, 0.558088200000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.828890950000000, 0.577212070000000, 0.058088200000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.328890950000000, 0.422787930000000, 0.691911800000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.422787930000000, 0.828890950000000, 0.941911800000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.577212070000000, 0.328890950000000, 0.308088200000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.671109050000000, 0.577212070000000, 0.691911800000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.077212070000000, 0.671109050000000, 0.441911800000000 ] mass: 32.065000 reduced_to: 8 - symbol: Sm # 17 coordinates: [ 0.626905740000000, 0.250000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 18 coordinates: [ 0.750000000000000, 0.873094260000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 18 - symbol: Sm # 19 coordinates: [ 0.873094260000000, 0.250000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.250000000000000, 0.126905740000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sm # 21 coordinates: [ 0.126905740000000, 0.750000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 22 coordinates: [ 0.250000000000000, 0.373094260000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 18 - symbol: Sm # 23 coordinates: [ 0.373094260000000, 0.750000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 24 coordinates: [ 0.750000000000000, 0.626905740000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sr # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 26supercell: lattice: - [ 8.491630499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.491630499999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.953238079999998 ] # c points: - symbol: S # 1 coordinates: [ 0.922787930000000, 0.171109050000000, 0.404044100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.922787930000000, 0.171109050000000, 0.904044100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.171109050000000, 0.422787930000000, 0.029044100000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.171109050000000, 0.422787930000000, 0.529044100000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.328890950000000, 0.077212070000000, 0.279044100000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.328890950000000, 0.077212070000000, 0.779044100000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.828890950000000, 0.922787930000000, 0.095955900000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.828890950000000, 0.922787930000000, 0.595955900000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.922787930000000, 0.328890950000000, 0.220955900000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.922787930000000, 0.328890950000000, 0.720955900000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.077212070000000, 0.828890950000000, 0.404044100000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.077212070000000, 0.828890950000000, 0.904044100000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.171109050000000, 0.077212070000000, 0.095955900000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.171109050000000, 0.077212070000000, 0.595955900000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.577212070000000, 0.171109050000000, 0.470955900000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.577212070000000, 0.171109050000000, 0.970955900000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.422787930000000, 0.671109050000000, 0.154044100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.422787930000000, 0.671109050000000, 0.654044100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 19 coordinates: [ 0.671109050000000, 0.922787930000000, 0.279044100000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 20 coordinates: [ 0.671109050000000, 0.922787930000000, 0.779044100000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 21 coordinates: [ 0.828890950000000, 0.577212070000000, 0.029044100000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 22 coordinates: [ 0.828890950000000, 0.577212070000000, 0.529044100000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 23 coordinates: [ 0.328890950000000, 0.422787930000000, 0.345955900000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 24 coordinates: [ 0.328890950000000, 0.422787930000000, 0.845955900000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 25 coordinates: [ 0.422787930000000, 0.828890950000000, 0.470955900000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 26 coordinates: [ 0.422787930000000, 0.828890950000000, 0.970955900000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 27 coordinates: [ 0.577212070000000, 0.328890950000000, 0.154044100000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 28 coordinates: [ 0.577212070000000, 0.328890950000000, 0.654044100000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 29 coordinates: [ 0.671109050000000, 0.577212070000000, 0.345955900000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 30 coordinates: [ 0.671109050000000, 0.577212070000000, 0.845955900000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 31 coordinates: [ 0.077212070000000, 0.671109050000000, 0.220955900000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 32 coordinates: [ 0.077212070000000, 0.671109050000000, 0.720955900000000 ] mass: 32.065000 reduced_to: 15 - symbol: Sm # 33 coordinates: [ 0.626905740000000, 0.250000000000000, 0.312500000000000 ] mass: 150.360000 reduced_to: 33 - symbol: Sm # 34 coordinates: [ 0.626905740000000, 0.250000000000000, 0.812500000000000 ] mass: 150.360000 reduced_to: 33 - symbol: Sm # 35 coordinates: [ 0.750000000000000, 0.873094260000000, 0.437500000000000 ] mass: 150.360000 reduced_to: 35 - symbol: Sm # 36 coordinates: [ 0.750000000000000, 0.873094260000000, 0.937500000000000 ] mass: 150.360000 reduced_to: 35 - symbol: Sm # 37 coordinates: [ 0.873094260000000, 0.250000000000000, 0.062500000000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 38 coordinates: [ 0.873094260000000, 0.250000000000000, 0.562500000000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 39 coordinates: [ 0.250000000000000, 0.126905740000000, 0.437500000000000 ] mass: 150.360000 reduced_to: 39 - symbol: Sm # 40 coordinates: [ 0.250000000000000, 0.126905740000000, 0.937500000000000 ] mass: 150.360000 reduced_to: 39 - symbol: Sm # 41 coordinates: [ 0.126905740000000, 0.750000000000000, 0.062500000000000 ] mass: 150.360000 reduced_to: 33 - symbol: Sm # 42 coordinates: [ 0.126905740000000, 0.750000000000000, 0.562500000000000 ] mass: 150.360000 reduced_to: 33 - symbol: Sm # 43 coordinates: [ 0.250000000000000, 0.373094260000000, 0.187500000000000 ] mass: 150.360000 reduced_to: 35 - symbol: Sm # 44 coordinates: [ 0.250000000000000, 0.373094260000000, 0.687500000000000 ] mass: 150.360000 reduced_to: 35 - symbol: Sm # 45 coordinates: [ 0.373094260000000, 0.750000000000000, 0.312500000000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 46 coordinates: [ 0.373094260000000, 0.750000000000000, 0.812500000000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 47 coordinates: [ 0.750000000000000, 0.626905740000000, 0.187500000000000 ] mass: 150.360000 reduced_to: 39 - symbol: Sm # 48 coordinates: [ 0.750000000000000, 0.626905740000000, 0.687500000000000 ] mass: 150.360000 reduced_to: 39 - symbol: Sr # 49 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 51born_effective_charge:- # 1 (S) - [ -3.036773150000000, -0.074137520000000, -0.208605650000000 ] - [ -0.154897770000000, -2.305794520000000, -0.144122560000000 ] - [ -0.319352690000000, -0.051409660000000, -2.670429960000000 ]- # 2 (S) - [ -2.305794520000000, -0.154897770000000, -0.144122560000000 ] - [ -0.074137520000000, -3.036773150000000, -0.208605650000000 ] - [ -0.051409660000000, -0.319352690000000, -2.670429960000000 ]- # 3 (S) - [ -2.305794520000000, -0.154897770000000, 0.144122560000000 ] - [ -0.074137520000000, -3.036773150000000, 0.208605650000000 ] - [ 0.051409660000000, 0.319352690000000, -2.670429960000000 ]- # 4 (S) - [ -2.305794520000000, 0.154897770000000, -0.144122560000000 ] - [ 0.074137520000000, -3.036773150000000, 0.208605650000000 ] - [ -0.051409660000000, 0.319352690000000, -2.670429960000000 ]- # 5 (S) - [ -3.036773150000000, 0.074137520000000, 0.208605650000000 ] - [ 0.154897770000000, -2.305794520000000, -0.144122560000000 ] - [ 0.319352690000000, -0.051409660000000, -2.670429960000000 ]- # 6 (S) - [ -3.036773150000000, -0.074137520000000, 0.208605650000000 ] - [ -0.154897770000000, -2.305794520000000, 0.144122560000000 ] - [ 0.319352690000000, 0.051409660000000, -2.670429960000000 ]- # 7 (S) - [ -2.305794520000000, 0.154897770000000, 0.144122560000000 ] - [ 0.074137520000000, -3.036773150000000, -0.208605650000000 ] - [ 0.051409660000000, -0.319352690000000, -2.670429960000000 ]- # 8 (S) - [ -3.036773150000000, 0.074137520000000, -0.208605650000000 ] - [ 0.154897770000000, -2.305794520000000, 0.144122560000000 ] - [ -0.319352690000000, 0.051409660000000, -2.670429960000000 ]- # 9 (Sm) - [ 3.911225990000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.298292460000000, -0.483700970000000 ] - [ 0.000000000000000, -0.390002740000000, 3.897754720000000 ]- # 10 (Sm) - [ 4.298292460000000, -0.000000000000000, 0.483700970000000 ] - [ -0.000000000000000, 3.911225990000000, -0.000000000000000 ] - [ 0.390002740000000, 0.000000000000000, 3.897754720000000 ]- # 11 (Sm) - [ 3.911225990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.298292460000000, 0.483700970000000 ] - [ -0.000000000000000, 0.390002740000000, 3.897754720000000 ]- # 12 (Sm) - [ 4.298292460000000, -0.000000000000000, -0.483700970000000 ] - [ -0.000000000000000, 3.911225990000000, 0.000000000000000 ] - [ -0.390002740000000, -0.000000000000000, 3.897754720000000 ]- # 13 (Sr) - [ 2.475616870000000, -0.106072050000000, 0.000000000000000 ] - [ 0.106072050000000, 2.475616860000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.886210380000000 ]- # 14 (Sr) - [ 2.475616870000000, 0.106072050000000, -0.000000000000000 ] - [ -0.106072050000000, 2.475616860000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.886210380000000 ]dielectric_constant: - [ 8.449290780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.449290780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.968292710000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0615800900000000, 0.0014293800000000, 0.0056579000000000 ] - [ 0.0000293400000000, 0.0001232100000000, 0.0000698200000000 ] - [ -0.0000313500000000, 0.0000611900000000, 0.0000806200000000 ] - 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