# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/799f101f-a004-40cd-8281-7888db9c93e1/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 Sr3MgGeN4 / Pnna (52) / materials id 567398](https://mdr.nims.go.jp/datasets/2cdb9670-9637-47ab-a741-fdc2529c2bf4) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.918565520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.311113940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.543516070000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.407205750000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.112529170000000, 0.846771640000000, 0.909302850000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.387470830000000, 0.346771640000000, 0.590697150000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.887470830000000, 0.153228360000000, 0.090697150000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.887470830000000, 0.346771640000000, 0.409302850000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.092794250000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.387470830000000, 0.153228360000000, 0.909302850000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.612529170000000, 0.653228360000000, 0.409302850000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.592794250000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.112529170000000, 0.653228360000000, 0.590697150000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.612529170000000, 0.846771640000000, 0.090697150000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.250000000000000, 0.500000000000000, 0.907205750000000 ] mass: 87.620000 - symbol: Mg # 13 coordinates: [ 0.154792100000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.845207900000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 15 coordinates: [ 0.345207900000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 16 coordinates: [ 0.654792100000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 - symbol: Ge # 17 coordinates: [ 0.750000000000000, 0.500000000000000, 0.768161750000000 ] mass: 72.640000 - symbol: Ge # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.731838250000000 ] mass: 72.640000 - symbol: Ge # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.268161750000000 ] mass: 72.640000 - 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symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.592794250000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.112529170000000, 0.653228360000000, 0.590697150000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.612529170000000, 0.846771640000000, 0.090697150000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.250000000000000, 0.500000000000000, 0.907205750000000 ] mass: 87.620000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.154792100000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.845207900000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.345207900000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.654792100000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 16 - symbol: Ge # 17 coordinates: [ 0.750000000000000, 0.500000000000000, 0.768161750000000 ] mass: 72.640000 reduced_to: 17 - 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symbol: N # 27 coordinates: [ 0.987349950000000, 0.083095710000000, 0.836549250000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.012650050000000, 0.583095710000000, 0.336549250000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.883630540000000, 0.863256110000000, 0.627606980000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.512650050000000, 0.583095710000000, 0.663450750000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.616369460000000, 0.136743890000000, 0.627606980000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.383630540000000, 0.636743890000000, 0.127606980000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.616369460000000, 0.363256110000000, 0.872393020000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.116369460000000, 0.136743890000000, 0.372393020000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.116369460000000, 0.363256110000000, 0.127606980000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.512650050000000, 0.916904290000000, 0.836549250000000 ] mass: 14.006700 reduced_to: 36supercell: lattice: - [ 11.837131039999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.311113940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.087032140000002 ] # c points: - symbol: Sr # 1 coordinates: [ 0.375000000000000, 0.000000000000000, 0.203602875000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.875000000000000, 0.000000000000000, 0.203602875000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.375000000000000, 0.000000000000000, 0.703602875000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.875000000000000, 0.000000000000000, 0.703602875000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.056264585000000, 0.846771640000000, 0.454651425000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.556264585000000, 0.846771640000000, 0.454651425000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.056264585000000, 0.846771640000000, 0.954651425000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.556264585000000, 0.846771640000000, 0.954651425000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.193735415000000, 0.346771640000000, 0.295348575000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.693735415000000, 0.346771640000000, 0.295348575000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.193735415000000, 0.346771640000000, 0.795348575000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.693735415000000, 0.346771640000000, 0.795348575000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.443735415000000, 0.153228360000000, 0.045348575000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.943735415000000, 0.153228360000000, 0.045348575000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.443735415000000, 0.153228360000000, 0.545348575000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.943735415000000, 0.153228360000000, 0.545348575000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.443735415000000, 0.346771640000000, 0.204651425000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.943735415000000, 0.346771640000000, 0.204651425000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.443735415000000, 0.346771640000000, 0.704651425000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.943735415000000, 0.346771640000000, 0.704651425000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.375000000000000, 0.500000000000000, 0.046397125000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.875000000000000, 0.500000000000000, 0.046397125000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.375000000000000, 0.500000000000000, 0.546397125000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.875000000000000, 0.500000000000000, 0.546397125000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.193735415000000, 0.153228360000000, 0.454651425000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.693735415000000, 0.153228360000000, 0.454651425000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.193735415000000, 0.153228360000000, 0.954651425000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.693735415000000, 0.153228360000000, 0.954651425000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.306264585000000, 0.653228360000000, 0.204651425000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.806264585000000, 0.653228360000000, 0.204651425000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.306264585000000, 0.653228360000000, 0.704651425000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.806264585000000, 0.653228360000000, 0.704651425000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.125000000000000, 0.000000000000000, 0.296397125000000 ] mass: 87.620000 reduced_to: 33 - 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symbol: Sr # 43 coordinates: [ 0.306264585000000, 0.846771640000000, 0.545348575000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.806264585000000, 0.846771640000000, 0.545348575000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.125000000000000, 0.500000000000000, 0.453602875000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.625000000000000, 0.500000000000000, 0.453602875000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.125000000000000, 0.500000000000000, 0.953602875000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 48 coordinates: [ 0.625000000000000, 0.500000000000000, 0.953602875000000 ] mass: 87.620000 reduced_to: 45 - symbol: Mg # 49 coordinates: [ 0.077396050000000, 0.750000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 50 coordinates: [ 0.577396050000000, 0.750000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 51 coordinates: [ 0.077396050000000, 0.750000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 49 - 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