# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16a9f356-b766-4685-a06d-0ad2781ccd9f/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 NaSr8NdTi10O30 / P-42_1m (113) / materials id 695470](https://mdr.nims.go.jp/datasets/d0cc528c-d913-4427-904d-0dd091c8ccff) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.474810700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.474810700000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.949820670000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.050180960000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.849456840000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.949819040000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749156280000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.849465790000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.648783670000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749051890000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.649102790000000 ] mass: 87.620000 - symbol: Nd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.549591200000000 ] mass: 144.242000 - symbol: Nd # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.450408800000000 ] mass: 144.242000 - symbol: Ti # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.401649390000000 ] mass: 47.867000 - symbol: Ti # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.301098880000000 ] mass: 47.867000 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.401649390000000 ] mass: 47.867000 - symbol: Ti # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.200726030000000 ] mass: 47.867000 - symbol: Ti # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.301098880000000 ] mass: 47.867000 - symbol: Ti # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100361640000000 ] mass: 47.867000 - symbol: Ti # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200726030000000 ] mass: 47.867000 - 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symbol: O # 100 coordinates: [ 0.782855530000000, 0.282855530000000, 0.598860610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.182654717175883, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.182654717175883, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.025578241708673 ] # c*unit_cell: lattice: - [ 5.474810700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.474810700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 39.095728760000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.549172040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.450827960000000 ] mass: 22.989769 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.351216330000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250843720000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.350897210000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.150543160000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250948110000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.050179330000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.150534210000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.949820670000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.050180960000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.849456840000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.949819040000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749156280000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.849465790000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.648783670000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749051890000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.649102790000000 ] mass: 87.620000 reduced_to: 18 - symbol: Nd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.549591200000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.450408800000000 ] mass: 144.242000 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.401649390000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.301098880000000 ] mass: 47.867000 reduced_to: 24 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.401649390000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.200726030000000 ] mass: 47.867000 reduced_to: 26 - symbol: Ti # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.301098880000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100361640000000 ] mass: 47.867000 reduced_to: 28 - symbol: Ti # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200726030000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 30 - symbol: Ti # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.100361640000000 ] mass: 47.867000 reduced_to: 31 - symbol: Ti # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.899638360000000 ] mass: 47.867000 reduced_to: 32 - symbol: Ti # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.799273970000000 ] mass: 47.867000 reduced_to: 34 - symbol: Ti # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.899638360000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.698901120000000 ] mass: 47.867000 reduced_to: 36 - symbol: Ti # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799273970000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.598350610000000 ] mass: 47.867000 reduced_to: 38 - symbol: Ti # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.698901120000000 ] mass: 47.867000 reduced_to: 39 - symbol: Ti # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.598350610000000 ] mass: 47.867000 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.549207670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.698281470000000, 0.198281470000000, 0.501562030000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.198281470000000, 0.301718530000000, 0.498437970000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.450792330000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.500000000000000, 0.549207670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.204742280000000, 0.704742290000000, 0.402698310000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.801718530000000, 0.698281470000000, 0.498437970000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.717144470000000, 0.782855530000000, 0.401139390000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.301718530000000, 0.801718530000000, 0.501562030000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.351340290000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.450792330000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.723741160000000, 0.223741160000000, 0.301240520000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.282855530000000, 0.217144470000000, 0.401139390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.223911140000000, 0.276088860000000, 0.300883990000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.795257720000000, 0.295257710000000, 0.402698310000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250899530000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.500000000000000, 0.351340290000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.222972260000000, 0.722972270000000, 0.200731520000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.776088860000000, 0.723911140000000, 0.300883990000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.722958550000000, 0.777041450000000, 0.200716820000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.276258840000000, 0.776258840000000, 0.301240520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.150542010000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250899530000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.722998390000000, 0.222998390000000, 0.100363190000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.277041450000000, 0.222958550000000, 0.200716820000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.222993850000000, 0.277006150000000, 0.100359310000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.777027740000000, 0.277027730000000, 0.200731520000000 ] mass: 15.999400 reduced_to: 67 - 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