# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9174b4a1-26f1-4a3f-b8cf-c8465d84c567/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 SrGa12O19 / P6_3mc (186) / materials id 863423](https://mdr.nims.go.jp/datasets/8dc2876f-0e2e-4b5e-82d9-33c5c1f939f2) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.816050870000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.908025450000000, 5.036847800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.795862759999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750177410000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250177410000000 ] mass: 87.620000 - symbol: Ga # 3 coordinates: [ 0.168178570000000, 0.336357090000000, 0.890424290000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.168122620000000, 0.336245230000000, 0.610081800000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027536880000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.190147770000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.310332060000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.663754770000000, 0.831877380000000, 0.610081800000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000250900000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250562270000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750562270000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472951170000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500250900000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.663642910000000, 0.831821430000000, 0.890424290000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.168122620000000, 0.831877380000000, 0.610081800000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.168178570000000, 0.831821430000000, 0.890424290000000 ] mass: 69.723000 - symbol: Ga # 17 coordinates: [ 0.831877380000000, 0.168122620000000, 0.110081800000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.831821430000000, 0.168178570000000, 0.390424290000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.336357090000000, 0.168178570000000, 0.390424290000000 ] mass: 69.723000 - symbol: Ga # 20 coordinates: [ 0.336245230000000, 0.168122620000000, 0.110081800000000 ] mass: 69.723000 - symbol: Ga # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.690147770000000 ] mass: 69.723000 - symbol: Ga # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.810332060000000 ] mass: 69.723000 - symbol: Ga # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972951170000000 ] mass: 69.723000 - symbol: Ga # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527536880000000 ] mass: 69.723000 - symbol: Ga # 25 coordinates: [ 0.831877380000000, 0.663754770000000, 0.110081800000000 ] mass: 69.723000 - symbol: Ga # 26 coordinates: [ 0.831821430000000, 0.663642910000000, 0.390424290000000 ] mass: 69.723000 - symbol: O # 27 coordinates: [ 0.155413880000000, 0.310827740000000, 0.053018410000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.155385350000000, 0.310770730000000, 0.447424820000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.494928970000000, 0.505071030000000, 0.849491840000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.494937210000000, 0.505062790000000, 0.651000650000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.182451850000000, 0.364903710000000, 0.250265610000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944920900000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.150904750000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.689172260000000, 0.844586120000000, 0.053018410000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.635096290000000, 0.817548150000000, 0.250265610000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650904750000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.555558190000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.689229270000000, 0.844614650000000, 0.447424820000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.010125570000000, 0.505062790000000, 0.651000650000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349491840000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.010142060000000, 0.505071030000000, 0.849491840000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.849491840000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.182451850000000, 0.817548150000000, 0.250265610000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.844586120000000, 0.155413880000000, 0.553018410000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.844614650000000, 0.155385350000000, 0.947424820000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.494937210000000, 0.989874430000000, 0.651000650000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.494928970000000, 0.989857940000000, 0.849491840000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.505062790000000, 0.010125570000000, 0.151000650000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.505071030000000, 0.010142060000000, 0.349491840000000 ] mass: 15.999400 - 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symbol: Sr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250177410000000 ] mass: 87.620000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.168178570000000, 0.336357090000000, 0.890424290000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.168122620000000, 0.336245230000000, 0.610081800000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027536880000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.190147770000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.310332060000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.663754770000000, 0.831877380000000, 0.610081800000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000250900000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250562270000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750562270000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472951170000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500250900000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.663642910000000, 0.831821430000000, 0.890424290000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.168122620000000, 0.831877380000000, 0.610081800000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.168178570000000, 0.831821430000000, 0.890424290000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.831877380000000, 0.168122620000000, 0.110081800000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.831821430000000, 0.168178570000000, 0.390424290000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.336357090000000, 0.168178570000000, 0.390424290000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.336245230000000, 0.168122620000000, 0.110081800000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.690147770000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.810332060000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972951170000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527536880000000 ] mass: 69.723000 reduced_to: 24 - symbol: Ga # 25 coordinates: [ 0.831877380000000, 0.663754770000000, 0.110081800000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.831821430000000, 0.663642910000000, 0.390424290000000 ] mass: 69.723000 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.155413880000000, 0.310827740000000, 0.053018410000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.155385350000000, 0.310770730000000, 0.447424820000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.494928970000000, 0.505071030000000, 0.849491840000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.494937210000000, 0.505062790000000, 0.651000650000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.182451850000000, 0.364903710000000, 0.250265610000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944920900000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.150904750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.689172260000000, 0.844586120000000, 0.053018410000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.635096290000000, 0.817548150000000, 0.250265610000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650904750000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.555558190000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.689229270000000, 0.844614650000000, 0.447424820000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.010125570000000, 0.505062790000000, 0.651000650000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349491840000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.010142060000000, 0.505071030000000, 0.849491840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.849491840000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.182451850000000, 0.817548150000000, 0.250265610000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.844586120000000, 0.155413880000000, 0.553018410000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.844614650000000, 0.155385350000000, 0.947424820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.494937210000000, 0.989874430000000, 0.651000650000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.494928970000000, 0.989857940000000, 0.849491840000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.505062790000000, 0.010125570000000, 0.151000650000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.505071030000000, 0.010142060000000, 0.349491840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.155413880000000, 0.844586120000000, 0.053018410000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.155385350000000, 0.844614650000000, 0.447424820000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.817548150000000, 0.182451850000000, 0.750265610000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.989874430000000, 0.494937210000000, 0.151000650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.989857940000000, 0.494928970000000, 0.349491840000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055558190000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.444920900000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.310770730000000, 0.155385350000000, 0.947424820000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.310827740000000, 0.155413880000000, 0.553018410000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.364903710000000, 0.182451850000000, 0.750265610000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.817548150000000, 0.635096290000000, 0.750265610000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.505062790000000, 0.494937210000000, 0.151000650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.505071030000000, 0.494928970000000, 0.349491840000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.844614650000000, 0.689229270000000, 0.947424820000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.844586120000000, 0.689172260000000, 0.553018410000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 5.816050870000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.908025450000000, 5.036847800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.795862759999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750177410000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250177410000000 ] mass: 87.620000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.168178570000000, 0.336357090000000, 0.890424290000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.168122620000000, 0.336245230000000, 0.610081800000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027536880000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.190147770000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.310332060000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.663754770000000, 0.831877380000000, 0.610081800000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000250900000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250562270000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750562270000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472951170000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500250900000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.663642910000000, 0.831821430000000, 0.890424290000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.168122620000000, 0.831877380000000, 0.610081800000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.168178570000000, 0.831821430000000, 0.890424290000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.831877380000000, 0.168122620000000, 0.110081800000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.831821430000000, 0.168178570000000, 0.390424290000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.336357090000000, 0.168178570000000, 0.390424290000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.336245230000000, 0.168122620000000, 0.110081800000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.690147770000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.810332060000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972951170000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527536880000000 ] mass: 69.723000 reduced_to: 24 - symbol: Ga # 25 coordinates: [ 0.831877380000000, 0.663754770000000, 0.110081800000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.831821430000000, 0.663642910000000, 0.390424290000000 ] mass: 69.723000 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.155413880000000, 0.310827740000000, 0.053018410000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.155385350000000, 0.310770730000000, 0.447424820000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.494928970000000, 0.505071030000000, 0.849491840000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.494937210000000, 0.505062790000000, 0.651000650000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.182451850000000, 0.364903710000000, 0.250265610000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944920900000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.150904750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.689172260000000, 0.844586120000000, 0.053018410000000 ] mass: 15.999400 reduced_to: 34 - 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