# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74e5a388-d1e6-463d-981d-9d3378d78d0d/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 SrTaNO2 / I4/mcm (140) / materials id 552454](https://mdr.nims.go.jp/datasets/c0766751-695a-4545-b319-7d67a1fd7ef9) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.178816020468455, 0.121862043098240 ] # a* - [ 0.178816020468455, 0.000000000000000, 0.121862043098240 ] # b* - [ 0.178816020468455, 0.178816020468455, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.592340090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.592340090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.206000610000000 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: O # 13 coordinates: [ 0.801436880000000, 0.301436880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.301436880000000, 0.198563120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.198563120000000, 0.698563120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.698563120000000, 0.801436880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 18supercell: lattice: - [ 11.184680180000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Ta # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: O # 33 coordinates: [ 0.150718440000000, 0.400718440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.650718440000000, 0.400718440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.150718440000000, 0.900718440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 63 coordinates: [ 0.349281560000000, 0.900718440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 64 coordinates: [ 0.849281560000000, 0.900718440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - 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