# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5daa342-905d-4526-bfa2-ea8693566022/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 Sr2SnO4 / P4_2/ncm (138) / materials id 4287](https://mdr.nims.go.jp/datasets/8837994a-1a9b-4439-a848-51228f6c2526) ## 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: "P4_2/ncm" number: 138 Hall_symbol: "P 4n 2ab -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.796057070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.796057070000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.706971140000000, 0.793028860000000, 0.086234190000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.293028860000000, 0.206971140000000, 0.086234190000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.793028860000000, 0.293028860000000, 0.913765810000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.706971140000000, 0.206971140000000, 0.586234190000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.293028860000000, 0.793028860000000, 0.586234190000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.172531082410477, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: O # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.592114140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.592114140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.383577580000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.132159655000000, 0.382159655000000, 0.103372890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.632159655000000, 0.382159655000000, 0.103372890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.132159655000000, 0.882159655000000, 0.103372890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.632159655000000, 0.882159655000000, 0.103372890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.367840345000000, 0.382159655000000, 0.603372890000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.867840345000000, 0.382159655000000, 0.603372890000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.367840345000000, 0.882159655000000, 0.603372890000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.867840345000000, 0.882159655000000, 0.603372890000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.132159655000000, 0.117840345000000, 0.603372890000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.632159655000000, 0.117840345000000, 0.603372890000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.132159655000000, 0.617840345000000, 0.603372890000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.632159655000000, 0.617840345000000, 0.603372890000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.382159655000000, 0.367840345000000, 0.896627110000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.882159655000000, 0.367840345000000, 0.896627110000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.382159655000000, 0.867840345000000, 0.896627110000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.882159655000000, 0.867840345000000, 0.896627110000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.117840345000000, 0.132159655000000, 0.896627110000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.617840345000000, 0.132159655000000, 0.896627110000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.117840345000000, 0.632159655000000, 0.896627110000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.617840345000000, 0.632159655000000, 0.896627110000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.367840345000000, 0.117840345000000, 0.103372890000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.867840345000000, 0.117840345000000, 0.103372890000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.367840345000000, 0.617840345000000, 0.103372890000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.867840345000000, 0.617840345000000, 0.103372890000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.382159655000000, 0.132159655000000, 0.396627110000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.882159655000000, 0.132159655000000, 0.396627110000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.382159655000000, 0.632159655000000, 0.396627110000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.882159655000000, 0.632159655000000, 0.396627110000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.117840345000000, 0.367840345000000, 0.396627110000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.617840345000000, 0.367840345000000, 0.396627110000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.117840345000000, 0.867840345000000, 0.396627110000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.617840345000000, 0.867840345000000, 0.396627110000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sn # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 37 - 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symbol: O # 85 coordinates: [ 0.396514430000000, 0.146514430000000, 0.913765810000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.896514430000000, 0.146514430000000, 0.913765810000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.396514430000000, 0.646514430000000, 0.913765810000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.896514430000000, 0.646514430000000, 0.913765810000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.353485570000000, 0.103485570000000, 0.586234190000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.853485570000000, 0.103485570000000, 0.586234190000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.353485570000000, 0.603485570000000, 0.586234190000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.853485570000000, 0.603485570000000, 0.586234190000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.146514430000000, 0.396514430000000, 0.586234190000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.646514430000000, 0.396514430000000, 0.586234190000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.146514430000000, 0.896514430000000, 0.586234190000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.646514430000000, 0.896514430000000, 0.586234190000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Sr) - [ 2.372012860000000, 0.078292730000000, -0.031584350000000 ] - [ 0.078292730000000, 2.372012860000000, -0.031584350000000 ] - [ 0.019027370000000, 0.019027370000000, 2.596527330000000 ]- # 2 (Sr) - [ 2.372012860000000, -0.078292730000000, 0.031584350000000 ] - [ -0.078292730000000, 2.372012860000000, -0.031584350000000 ] - [ -0.019027370000000, 0.019027370000000, 2.596527330000000 ]- # 3 (Sr) - [ 2.372012860000000, -0.078292730000000, -0.031584350000000 ] - [ -0.078292730000000, 2.372012860000000, 0.031584350000000 ] - [ 0.019027370000000, -0.019027370000000, 2.596527330000000 ]- # 4 (Sr) - [ 2.372012860000000, -0.078292730000000, 0.031584350000000 ] - [ -0.078292730000000, 2.372012860000000, -0.031584350000000 ] - [ -0.019027370000000, 0.019027370000000, 2.596527330000000 ]- # 5 (Sr) - [ 2.372012860000000, -0.078292730000000, -0.031584350000000 ] - [ -0.078292730000000, 2.372012860000000, 0.031584350000000 ] - [ 0.019027370000000, -0.019027370000000, 2.596527330000000 ]- # 6 (Sr) - [ 2.372012860000000, 0.078292730000000, 0.031584350000000 ] - [ 0.078292730000000, 2.372012860000000, 0.031584350000000 ] - [ -0.019027370000000, -0.019027370000000, 2.596527330000000 ]- # 7 (Sr) - [ 2.372012860000000, 0.078292730000000, 0.031584350000000 ] - [ 0.078292730000000, 2.372012860000000, 0.031584350000000 ] - [ -0.019027370000000, -0.019027370000000, 2.596527330000000 ]- # 8 (Sr) - [ 2.372012860000000, 0.078292730000000, -0.031584350000000 ] - [ 0.078292730000000, 2.372012860000000, -0.031584350000000 ] - [ 0.019027370000000, 0.019027370000000, 2.596527330000000 ]- # 9 (Sn) - [ 4.273518630000000, 0.003105460000000, 0.084348630000000 ] - [ 0.003105460000000, 4.273518630000000, 0.084348630000000 ] - [ -0.197271980000000, -0.197271980000000, 3.492300530000000 ]- # 10 (Sn) - [ 4.273518630000000, -0.003105460000000, -0.084348630000000 ] - [ -0.003105460000000, 4.273518630000000, 0.084348630000000 ] - [ 0.197271980000000, -0.197271980000000, 3.492300530000000 ]- # 11 (Sn) - [ 4.273518630000000, -0.003105460000000, 0.084348630000000 ] - [ -0.003105460000000, 4.273518630000000, -0.084348630000000 ] - [ -0.197271980000000, 0.197271980000000, 3.492300530000000 ]- # 12 (Sn) - [ 4.273518630000000, 0.003105460000000, -0.084348630000000 ] - [ 0.003105460000000, 4.273518630000000, -0.084348630000000 ] - [ 0.197271980000000, 0.197271980000000, 3.492300530000000 ]- # 13 (O) - [ -2.551967940000000, -0.595348120000000, 0.000000000000000 ] - [ -0.595348120000000, -2.551967940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.671333230000000 ]- # 14 (O) - [ -2.551967940000000, 0.595348120000000, 0.000000000000000 ] - [ 0.595348120000000, -2.551967940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.671333230000000 ]- # 15 (O) - [ -2.551967940000000, 0.595348120000000, 0.000000000000000 ] - [ 0.595348120000000, -2.551967940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.671333230000000 ]- # 16 (O) - [ -2.551967940000000, -0.595348120000000, 0.000000000000000 ] - [ -0.595348120000000, -2.551967940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.671333230000000 ]- # 17 (O) - [ -1.954122040000000, 0.013381910000000, -0.001843800000000 ] - [ 0.013381910000000, -1.954122040000000, -0.001843800000000 ] - [ -0.035506470000000, -0.035506470000000, -2.696916660000000 ]- # 18 (O) - [ -1.954122040000000, -0.013381910000000, 0.001843800000000 ] - [ -0.013381910000000, -1.954122040000000, -0.001843800000000 ] - [ 0.035506470000000, -0.035506470000000, -2.696916660000000 ]- # 19 (O) - [ -1.954122040000000, -0.013381910000000, -0.001843800000000 ] - [ -0.013381910000000, -1.954122040000000, 0.001843800000000 ] - [ -0.035506470000000, 0.035506470000000, -2.696916660000000 ]- # 20 (O) - [ -1.954122040000000, -0.013381910000000, 0.001843800000000 ] - [ -0.013381910000000, -1.954122040000000, -0.001843800000000 ] - [ 0.035506470000000, -0.035506470000000, -2.696916660000000 ]- # 21 (O) - [ -1.954122040000000, -0.013381910000000, -0.001843800000000 ] - [ -0.013381910000000, -1.954122040000000, 0.001843800000000 ] - [ -0.035506470000000, 0.035506470000000, -2.696916660000000 ]- # 22 (O) - [ -1.954122040000000, 0.013381910000000, 0.001843800000000 ] - [ 0.013381910000000, -1.954122040000000, 0.001843800000000 ] - [ 0.035506470000000, 0.035506470000000, -2.696916660000000 ]- # 23 (O) - [ -1.954122040000000, 0.013381910000000, 0.001843800000000 ] - [ 0.013381910000000, -1.954122040000000, 0.001843800000000 ] - [ 0.035506470000000, 0.035506470000000, -2.696916660000000 ]- # 24 (O) - [ -1.954122040000000, 0.013381910000000, -0.001843800000000 ] - [ 0.013381910000000, -1.954122040000000, -0.001843800000000 ] - [ -0.035506470000000, -0.035506470000000, -2.696916660000000 ]- # 25 (O) - [ -2.557332330000000, 0.679663790000000, 0.000000000000000 ] - [ 0.679663790000000, -2.557332330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.620188630000000 ]- # 26 (O) - 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