# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dad7830a-5c27-4bc0-838b-19906d3c53a5/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 Sr7GeN6 / Pbcn (60) / materials id 568436](https://mdr.nims.go.jp/datasets/dbbda047-7210-4ffd-aff0-568ed95efc43) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.499167950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.526625040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.750171870000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.725657640000000, 0.645136230000000, 0.626157770000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.962154100000000, 0.736812450000000, 0.478819800000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.774342360000000, 0.145136230000000, 0.626157770000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.937004920000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.294747750000000, 0.607722380000000, 0.122638850000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.462154100000000, 0.236812450000000, 0.021180200000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.062995080000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.037845900000000, 0.736812450000000, 0.021180200000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.705252250000000, 0.607722380000000, 0.377361150000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.562995080000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.274342360000000, 0.354863770000000, 0.373842230000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.774342360000000, 0.854863770000000, 0.126157770000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.205252250000000, 0.892277620000000, 0.622638850000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.794747750000000, 0.107722380000000, 0.377361150000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.537845900000000, 0.236812450000000, 0.478819800000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.274342360000000, 0.645136230000000, 0.873842230000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.962154100000000, 0.263187550000000, 0.978819800000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.225657640000000, 0.145136230000000, 0.873842230000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.037845900000000, 0.263187550000000, 0.521180200000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.000000000000000, 0.437004920000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.794747750000000, 0.892277620000000, 0.877361150000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.225657640000000, 0.854863770000000, 0.373842230000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.725657640000000, 0.354863770000000, 0.126157770000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.705252250000000, 0.392277620000000, 0.877361150000000 ] mass: 87.620000 - symbol: Sr # 25 coordinates: [ 0.537845900000000, 0.763187550000000, 0.978819800000000 ] mass: 87.620000 - symbol: Sr # 26 coordinates: [ 0.294747750000000, 0.392277620000000, 0.622638850000000 ] mass: 87.620000 - symbol: Sr # 27 coordinates: [ 0.205252250000000, 0.107722380000000, 0.122638850000000 ] mass: 87.620000 - symbol: Sr # 28 coordinates: [ 0.462154100000000, 0.763187550000000, 0.521180200000000 ] mass: 87.620000 - symbol: Ge # 29 coordinates: [ 0.500000000000000, 0.572584600000000, 0.750000000000000 ] mass: 72.640000 - 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[ 0.000000000000000, 6.526625040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.750171870000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.725657640000000, 0.645136230000000, 0.626157770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.962154100000000, 0.736812450000000, 0.478819800000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.774342360000000, 0.145136230000000, 0.626157770000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.937004920000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.294747750000000, 0.607722380000000, 0.122638850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.462154100000000, 0.236812450000000, 0.021180200000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.062995080000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.037845900000000, 0.736812450000000, 0.021180200000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.705252250000000, 0.607722380000000, 0.377361150000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.562995080000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.274342360000000, 0.354863770000000, 0.373842230000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.774342360000000, 0.854863770000000, 0.126157770000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.205252250000000, 0.892277620000000, 0.622638850000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.794747750000000, 0.107722380000000, 0.377361150000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.537845900000000, 0.236812450000000, 0.478819800000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.274342360000000, 0.645136230000000, 0.873842230000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.962154100000000, 0.263187550000000, 0.978819800000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.225657640000000, 0.145136230000000, 0.873842230000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.037845900000000, 0.263187550000000, 0.521180200000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.000000000000000, 0.437004920000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.794747750000000, 0.892277620000000, 0.877361150000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.225657640000000, 0.854863770000000, 0.373842230000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.725657640000000, 0.354863770000000, 0.126157770000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.705252250000000, 0.392277620000000, 0.877361150000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.537845900000000, 0.763187550000000, 0.978819800000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.294747750000000, 0.392277620000000, 0.622638850000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.205252250000000, 0.107722380000000, 0.122638850000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.462154100000000, 0.763187550000000, 0.521180200000000 ] mass: 87.620000 reduced_to: 28 - symbol: Ge # 29 coordinates: [ 0.500000000000000, 0.572584600000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 30 coordinates: [ 0.000000000000000, 0.927415400000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 30 - symbol: Ge # 31 coordinates: [ 0.500000000000000, 0.427415400000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.000000000000000, 0.072584600000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.045510490000000, 0.903543690000000, 0.856600310000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.626860380000000, 0.743776890000000, 0.791494470000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.545510490000000, 0.403543690000000, 0.643399690000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.873139620000000, 0.243776890000000, 0.791494470000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.833728530000000, 0.594399580000000, 0.002552350000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.166271470000000, 0.594399580000000, 0.497447650000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.954489510000000, 0.903543690000000, 0.643399690000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.333728530000000, 0.905600420000000, 0.997447650000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.833728530000000, 0.405600420000000, 0.502552350000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.126860380000000, 0.756223110000000, 0.208505530000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.373139620000000, 0.743776890000000, 0.708505530000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.166271470000000, 0.405600420000000, 0.997447650000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.545510490000000, 0.596456310000000, 0.143399690000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.454489510000000, 0.596456310000000, 0.356600310000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.626860380000000, 0.256223110000000, 0.291494470000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.873139620000000, 0.756223110000000, 0.291494470000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.666271470000000, 0.094399580000000, 0.002552350000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.045510490000000, 0.096456310000000, 0.356600310000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.126860380000000, 0.243776890000000, 0.708505530000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.954489510000000, 0.096456310000000, 0.143399690000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.666271470000000, 0.905600420000000, 0.502552350000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.333728530000000, 0.094399580000000, 0.497447650000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.454489510000000, 0.403543690000000, 0.856600310000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.373139620000000, 0.256223110000000, 0.208505530000000 ] mass: 14.006700 reduced_to: 56supercell: lattice: - [ 11.499167950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.053250080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.750171870000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.725657640000000, 0.322568115000000, 0.626157770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.725657640000000, 0.822568115000000, 0.626157770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.962154100000000, 0.368406225000000, 0.478819800000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.962154100000000, 0.868406225000000, 0.478819800000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.774342360000000, 0.072568115000000, 0.626157770000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.774342360000000, 0.572568115000000, 0.626157770000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.468502460000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.968502460000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.294747750000000, 0.303861190000000, 0.122638850000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.294747750000000, 0.803861190000000, 0.122638850000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.462154100000000, 0.118406225000000, 0.021180200000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.462154100000000, 0.618406225000000, 0.021180200000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.031497540000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.531497540000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.037845900000000, 0.368406225000000, 0.021180200000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.037845900000000, 0.868406225000000, 0.021180200000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.705252250000000, 0.303861190000000, 0.377361150000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.705252250000000, 0.803861190000000, 0.377361150000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.281497540000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.000000000000000, 0.781497540000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.274342360000000, 0.177431885000000, 0.373842230000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.274342360000000, 0.677431885000000, 0.373842230000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.774342360000000, 0.427431885000000, 0.126157770000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.774342360000000, 0.927431885000000, 0.126157770000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 25 coordinates: [ 0.205252250000000, 0.446138810000000, 0.622638850000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.205252250000000, 0.946138810000000, 0.622638850000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.794747750000000, 0.053861190000000, 0.377361150000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.794747750000000, 0.553861190000000, 0.377361150000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 29 coordinates: [ 0.537845900000000, 0.118406225000000, 0.478819800000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.537845900000000, 0.618406225000000, 0.478819800000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.274342360000000, 0.322568115000000, 0.873842230000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.274342360000000, 0.822568115000000, 0.873842230000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 33 coordinates: [ 0.962154100000000, 0.131593775000000, 0.978819800000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.962154100000000, 0.631593775000000, 0.978819800000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.225657640000000, 0.072568115000000, 0.873842230000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.225657640000000, 0.572568115000000, 0.873842230000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 37 coordinates: [ 0.037845900000000, 0.131593775000000, 0.521180200000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.037845900000000, 0.631593775000000, 0.521180200000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.000000000000000, 0.218502460000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.000000000000000, 0.718502460000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.794747750000000, 0.446138810000000, 0.877361150000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.794747750000000, 0.946138810000000, 0.877361150000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.225657640000000, 0.427431885000000, 0.373842230000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.225657640000000, 0.927431885000000, 0.373842230000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 45 coordinates: [ 0.725657640000000, 0.177431885000000, 0.126157770000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.725657640000000, 0.677431885000000, 0.126157770000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.705252250000000, 0.196138810000000, 0.877361150000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.705252250000000, 0.696138810000000, 0.877361150000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 49 coordinates: [ 0.537845900000000, 0.381593775000000, 0.978819800000000 ] mass: 87.620000 reduced_to: 49 - 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