# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b40b0bb-66dd-4c2f-9020-9c08500557de/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 Pr3CuSnS7 / P6_3 (173) / materials id 560014](https://mdr.nims.go.jp/datasets/b13b265b-42fe-48b1-8519-4fec44ff9f3c) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.138721470000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.069360690000000, 8.780390360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.935675770000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.777014570000000, 0.643590650000000, 0.257851700000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.866576080000000, 0.222985430000000, 0.257851700000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.133423920000000, 0.777014570000000, 0.757851700000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.356409350000000, 0.133423920000000, 0.257851700000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.643590650000000, 0.866576080000000, 0.757851700000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.222985430000000, 0.356409350000000, 0.757851700000000 ] mass: 140.907650 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.725178630000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225178630000000 ] mass: 63.546000 - symbol: Sn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832853560000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332853560000000 ] mass: 118.710000 - symbol: S # 11 coordinates: [ 0.096219270000000, 0.843286150000000, 0.235855020000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.573924720000000, 0.087234400000000, 0.003387580000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.486690320000000, 0.573924720000000, 0.503387580000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.436884850000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.843286150000000, 0.747066870000000, 0.735855020000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.912765600000000, 0.486690320000000, 0.003387580000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.252933130000000, 0.096219270000000, 0.735855020000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.747066870000000, 0.903780730000000, 0.235855020000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.903780730000000, 0.156713850000000, 0.735855020000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.936884850000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.156713850000000, 0.252933130000000, 0.235855020000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.087234400000000, 0.513309680000000, 0.503387580000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.426075280000000, 0.912765600000000, 0.503387580000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.513309680000000, 0.426075280000000, 0.003387580000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.098631765872724, 0.056945076038792, 0.000000000000000 ] # a* - [ 0.000000000449327, 0.113890153088570, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168472814006146 ] # c*unit_cell: lattice: - [ 10.138721470000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.069360690000000, 8.780390360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.935675770000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.777014570000000, 0.643590650000000, 0.257851700000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.866576080000000, 0.222985430000000, 0.257851700000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.133423920000000, 0.777014570000000, 0.757851700000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.356409350000000, 0.133423920000000, 0.257851700000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.643590650000000, 0.866576080000000, 0.757851700000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.222985430000000, 0.356409350000000, 0.757851700000000 ] mass: 140.907650 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.725178630000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225178630000000 ] mass: 63.546000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832853560000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332853560000000 ] mass: 118.710000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.096219270000000, 0.843286150000000, 0.235855020000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.573924720000000, 0.087234400000000, 0.003387580000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.486690320000000, 0.573924720000000, 0.503387580000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.436884850000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.843286150000000, 0.747066870000000, 0.735855020000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.912765600000000, 0.486690320000000, 0.003387580000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.252933130000000, 0.096219270000000, 0.735855020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.747066870000000, 0.903780730000000, 0.235855020000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.903780730000000, 0.156713850000000, 0.735855020000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.936884850000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.156713850000000, 0.252933130000000, 0.235855020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.087234400000000, 0.513309680000000, 0.503387580000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.426075280000000, 0.912765600000000, 0.503387580000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.513309680000000, 0.426075280000000, 0.003387580000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.138721470000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.069360690000000, 8.780390360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.871351539999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.777014570000000, 0.643590650000000, 0.128925850000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.777014570000000, 0.643590650000000, 0.628925850000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.866576080000000, 0.222985430000000, 0.128925850000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.866576080000000, 0.222985430000000, 0.628925850000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.133423920000000, 0.777014570000000, 0.378925850000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.133423920000000, 0.777014570000000, 0.878925850000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.356409350000000, 0.133423920000000, 0.128925850000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.356409350000000, 0.133423920000000, 0.628925850000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.643590650000000, 0.866576080000000, 0.378925850000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.643590650000000, 0.866576080000000, 0.878925850000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.222985430000000, 0.356409350000000, 0.378925850000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.222985430000000, 0.356409350000000, 0.878925850000000 ] mass: 140.907650 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362589315000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862589315000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.112589315000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612589315000000 ] mass: 63.546000 reduced_to: 15 - symbol: Sn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416426780000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916426780000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166426780000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666426780000000 ] mass: 118.710000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.096219270000000, 0.843286150000000, 0.117927510000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.096219270000000, 0.843286150000000, 0.617927510000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.573924720000000, 0.087234400000000, 0.001693790000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.573924720000000, 0.087234400000000, 0.501693790000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.486690320000000, 0.573924720000000, 0.251693790000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.486690320000000, 0.573924720000000, 0.751693790000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218442425000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718442425000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.843286150000000, 0.747066870000000, 0.367927510000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.843286150000000, 0.747066870000000, 0.867927510000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.912765600000000, 0.486690320000000, 0.001693790000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.912765600000000, 0.486690320000000, 0.501693790000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.252933130000000, 0.096219270000000, 0.367927510000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.252933130000000, 0.096219270000000, 0.867927510000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.747066870000000, 0.903780730000000, 0.117927510000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.747066870000000, 0.903780730000000, 0.617927510000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.903780730000000, 0.156713850000000, 0.367927510000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.903780730000000, 0.156713850000000, 0.867927510000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.468442425000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.968442425000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.156713850000000, 0.252933130000000, 0.117927510000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.156713850000000, 0.252933130000000, 0.617927510000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.087234400000000, 0.513309680000000, 0.251693790000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.087234400000000, 0.513309680000000, 0.751693790000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.426075280000000, 0.912765600000000, 0.251693790000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.426075280000000, 0.912765600000000, 0.751693790000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.513309680000000, 0.426075280000000, 0.001693790000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.513309680000000, 0.426075280000000, 0.501693790000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Pr) - [ 3.584953760000000, 0.193990770000000, -0.354931570000000 ] - [ 0.065201670000000, 5.162286760000000, 0.533658930000000 ] - [ -0.179682110000000, -0.046889270000000, 3.629808340000000 ]- # 2 (Pr) - [ 4.655719891264791, -0.683408781589968, 0.639627974188733 ] - [ -0.812197887097288, 4.091520628735207, 0.040550291201969 ] - [ 0.049233756129701, 0.179053906553358, 3.629808340000000 ]- # 3 (Pr) - [ 4.655719891264791, -0.683408781589968, -0.639627974188733 ] - [ -0.812197887097288, 4.091520628735207, -0.040550291201969 ] - [ -0.049233756129701, -0.179053906553358, 3.629808340000000 ]- # 4 (Pr) - [ 4.880187128963122, 0.682601664713604, -0.284696404188733 ] - [ 0.553812563317353, 3.867053391036877, -0.574209221201969 ] - [ 0.130448353870299, -0.132164636553358, 3.629808340000000 ]- # 5 (Pr) - [ 4.880187128963122, 0.682601664713604, 0.284696404188733 ] - [ 0.553812563317353, 3.867053391036877, 0.574209221201969 ] - [ -0.130448353870299, 0.132164636553358, 3.629808340000000 ]- # 6 (Pr) - [ 3.584953760000000, 0.193990770000000, 0.354931570000000 ] - [ 0.065201670000000, 5.162286760000000, -0.533658930000000 ] - [ 0.179682110000000, 0.046889270000000, 3.629808340000000 ]- # 7 (Cu) - [ 0.129836900000000, 0.034747770000000, 0.000000000000000 ] - [ -0.034747770000000, 0.129836900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.360481420000000 ]- # 8 (Cu) - [ 0.129836900112609, 0.034747769946967, 0.000000000000000 ] - [ -0.034747770053033, 0.129836899887391, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.360481420000000 ]- # 9 (Sn) - [ 3.127326180000000, -0.169337730000000, 0.000000000000000 ] - [ 0.169337730000000, 3.127326180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.557002040000000 ]- # 10 (Sn) - [ 3.127326179451220, -0.169337729741552, 0.000000000000000 ] - [ 0.169337730258449, 3.127326180548780, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.557002040000000 ]- # 11 (S) - [ -2.146590820000000, -0.730606070000000, 0.094764770000000 ] - [ -0.565863620000000, -2.455365780000000, -0.118310230000000 ] - [ 0.118768310000000, -0.044617190000000, -2.430647410000000 ]- # 12 (S) - [ -2.602372310000000, 0.277996540000000, 0.263897580000000 ] - [ 0.208108210000000, -2.337804030000000, -0.171094070000000 ] - [ 0.261261720000000, -0.339140280000000, -1.696707910000000 ]- # 13 (S) - [ -2.614435631189706, -0.201143447582863, 0.280120600535552 ] - [ -0.271031779182170, -2.325740708810293, 0.142994973490635 ] - [ 0.424334958692402, 0.056689146518592, -1.696707910000000 ]- # 14 (S) - [ -2.064824460000000, 0.083687510000000, 0.000000000000000 ] - [ -0.083687510000000, -2.064824460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.424842510000000 ]- # 15 (S) - [ -2.939559883655212, 0.108042715559361, -0.055077279436714 ] - [ 0.272785170279550, -1.662396716344788, -0.141223813222314 ] - [ 0.020744534827540, -0.125164968495416, -2.430647410000000 ]- # 16 (S) - [ -2.193456568686613, 0.027979404111566, 0.016223020535552 ] - [ -0.041908927702677, -2.746719771313387, 0.314089043490635 ] - [ 0.163073238692402, 0.395829426518592, -1.696707910000000 ]- # 17 (S) - [ -1.816784196636329, 0.375449676010614, 0.149842049436714 ] - [ 0.540192128989988, -2.785172403363671, 0.022913583222314 ] - [ 0.098023775172460, 0.080547778495416, -2.430647410000000 ]- # 18 (S) - [ -1.816784196636329, 0.375449676010614, -0.149842049436714 ] - [ 0.540192128989988, -2.785172403363671, -0.022913583222314 ] - [ -0.098023775172460, -0.080547778495416, -2.430647410000000 ]- # 19 (S) - [ -2.146590820000000, -0.730606070000000, -0.094764770000000 ] - [ -0.565863620000000, -2.455365780000000, 0.118310230000000 ] - [ -0.118768310000000, 0.044617190000000, -2.430647410000000 ]- # 20 (S) - [ -2.064824459728790, 0.083687509872273, 0.000000000000000 ] - [ -0.083687510127727, -2.064824460271210, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.424842510000000 ]- # 21 (S) - [ -2.939559883655212, 0.108042715559361, 0.055077279436714 ] - [ 0.272785170279550, -1.662396716344788, 0.141223813222314 ] - [ -0.020744534827540, 0.125164968495416, -2.430647410000000 ]- # 22 (S) - [ -2.193456568686613, 0.027979404111566, -0.016223020535552 ] - [ -0.041908927702677, -2.746719771313387, -0.314089043490635 ] - [ -0.163073238692402, -0.395829426518592, -1.696707910000000 ]- # 23 (S) - [ -2.602372310000000, 0.277996540000000, -0.263897580000000 ] - [ 0.208108210000000, -2.337804030000000, 0.171094070000000 ] - [ -0.261261720000000, 0.339140280000000, -1.696707910000000 ]- # 24 (S) - [ -2.614435631189706, -0.201143447582863, -0.280120600535552 ] - [ -0.271031779182170, -2.325740708810293, -0.142994973490635 ] - [ -0.424334958692402, -0.056689146518592, -1.696707910000000 ]dielectric_constant: - [ 8.508490830000000, 0.000016650000000, 0.000000000000000 ] - [ -0.000016650000000, 8.508490830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.216592360000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000394527, 0.0000000000000000 ] forces: - [ -0.0695882000000000, -0.0012857800000000, 0.0026376900000000 ] - [ 0.0019084200000000, 0.0009800200000000, -0.0011862600000000 ] - [ 0.0023802500000000, -0.0084448700000000, -0.0001534000000000 ] - [ 0.0004464200000000, -0.0018570100000000, -0.0015650700000000 ] - [ 0.0021807900000000, 0.0028893900000000, 0.0041138200000000 ] - [ 0.0018618300000000, 0.0029268100000000, -0.0068762600000000 ] - [ 0.0002760500000000, 0.0072292100000000, -0.0026054400000000 ] - [ -0.0019060600000000, 0.0004943400000000, -0.0011011300000000 ] - [ 0.0012917000000000, -0.0032462500000000, -0.0058136600000000 ] - [ 0.0030082700000000, -0.0023970100000000, 0.0040517300000000 ] - [ 0.0003189900000000, 0.0015805500000000, -0.0026598800000000 ] - [ 0.0003310900000000, -0.0005693500000000, -0.0010560200000000 ] - [ -0.0001188300000000, 0.0000259400000000, -0.0000115700000000 ] - 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