# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e22cfb3-4cec-4389-953a-cf8adc933dd0/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 Ca3AlN3 / P2_1/c (14) / materials id 29596](https://mdr.nims.go.jp/datasets/72501d20-e622-40ec-b74f-468ebdc601d5) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.824130360000000, 0.000000000000000, 0.012196710000000 ] # a - [ 0.000000000000000, 6.063324430000000, 0.000000000000000 ] # b - 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symbol: Ca # 94 coordinates: [ 0.563746345000000, 0.146594865000000, 0.076346900000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 95 coordinates: [ 0.063746345000000, 0.646594865000000, 0.076346900000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 96 coordinates: [ 0.563746345000000, 0.646594865000000, 0.076346900000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 97 coordinates: [ 0.212016685000000, 0.179354880000000, 0.849570580000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 98 coordinates: [ 0.712016685000000, 0.179354880000000, 0.849570580000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 99 coordinates: [ 0.212016685000000, 0.679354880000000, 0.849570580000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 100 coordinates: [ 0.712016685000000, 0.679354880000000, 0.849570580000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 101 coordinates: [ 0.287983315000000, 0.429354880000000, 0.650429420000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 102 coordinates: [ 0.787983315000000, 0.429354880000000, 0.650429420000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 103 coordinates: [ 0.287983315000000, 0.929354880000000, 0.650429420000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 104 coordinates: [ 0.787983315000000, 0.929354880000000, 0.650429420000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 105 coordinates: [ 0.287983315000000, 0.320645120000000, 0.150429420000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 106 coordinates: [ 0.787983315000000, 0.320645120000000, 0.150429420000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 107 coordinates: [ 0.287983315000000, 0.820645120000000, 0.150429420000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 108 coordinates: [ 0.787983315000000, 0.820645120000000, 0.150429420000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 109 coordinates: [ 0.212016685000000, 0.070645120000000, 0.349570580000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.712016685000000, 0.070645120000000, 0.349570580000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.212016685000000, 0.570645120000000, 0.349570580000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 112 coordinates: [ 0.712016685000000, 0.570645120000000, 0.349570580000000 ] mass: 40.078000 reduced_to: 109born_effective_charge:- # 1 (N) - [ -2.954425600000000, -0.138206040000000, -0.272466350000000 ] - [ -0.269680420000000, -2.930161140000000, -0.072116250000000 ] - [ -0.320792980000000, -0.052877550000000, -2.968405250000000 ]- # 2 (N) - [ -2.954425600000000, 0.138206040000000, -0.272466350000000 ] - [ 0.269680420000000, -2.930161140000000, 0.072116250000000 ] - [ -0.320792980000000, 0.052877550000000, -2.968405250000000 ]- # 3 (N) - [ -2.954425600000000, -0.138206040000000, -0.272466350000000 ] - [ -0.269680420000000, -2.930161140000000, -0.072116250000000 ] - [ -0.320792980000000, -0.052877550000000, -2.968405250000000 ]- # 4 (N) - [ -2.954425600000000, 0.138206040000000, -0.272466350000000 ] - [ 0.269680420000000, -2.930161140000000, 0.072116250000000 ] - [ -0.320792980000000, 0.052877550000000, -2.968405250000000 ]- # 5 (N) - [ -2.634955650000000, -0.206929640000000, 0.202676170000000 ] - [ -0.246682080000000, -3.329801060000000, 0.087093170000000 ] - [ 0.031836060000000, 0.035542300000000, -2.729156690000000 ]- # 6 (N) - [ -2.634955650000000, 0.206929640000000, 0.202676170000000 ] - [ 0.246682080000000, -3.329801060000000, -0.087093170000000 ] - [ 0.031836060000000, -0.035542300000000, -2.729156690000000 ]- # 7 (N) - [ -2.634955650000000, -0.206929640000000, 0.202676170000000 ] - [ -0.246682080000000, -3.329801060000000, 0.087093170000000 ] - [ 0.031836060000000, 0.035542300000000, -2.729156690000000 ]- # 8 (N) - [ -2.634955650000000, 0.206929640000000, 0.202676170000000 ] - [ 0.246682080000000, -3.329801060000000, -0.087093170000000 ] - [ 0.031836060000000, -0.035542300000000, -2.729156690000000 ]- # 9 (N) - [ -3.064377000000000, 0.165984360000000, -0.005173310000000 ] - [ 0.036493270000000, -2.600670280000000, 0.203988490000000 ] - [ 0.226824250000000, 0.104261860000000, -3.126124970000000 ]- # 10 (N) - [ -3.064377000000000, -0.165984360000000, -0.005173310000000 ] - [ -0.036493270000000, -2.600670280000000, -0.203988490000000 ] - [ 0.226824250000000, -0.104261860000000, -3.126124970000000 ]- # 11 (N) - [ -3.064377000000000, 0.165984360000000, -0.005173310000000 ] - [ 0.036493270000000, -2.600670280000000, 0.203988490000000 ] - [ 0.226824250000000, 0.104261860000000, -3.126124970000000 ]- # 12 (N) - [ -3.064377000000000, -0.165984360000000, -0.005173310000000 ] - [ -0.036493270000000, -2.600670280000000, -0.203988490000000 ] - [ 0.226824250000000, -0.104261860000000, -3.126124970000000 ]- # 13 (Al) - [ 2.282232520000000, 0.311622140000000, 0.366334710000000 ] - [ 0.281689500000000, 2.135009850000000, -0.207255810000000 ] - [ 0.297513740000000, -0.232587780000000, 1.939524240000000 ]- # 14 (Al) - [ 2.282232520000000, -0.311622140000000, 0.366334710000000 ] - [ -0.281689500000000, 2.135009850000000, 0.207255810000000 ] - [ 0.297513740000000, 0.232587780000000, 1.939524240000000 ]- # 15 (Al) - [ 2.282232520000000, 0.311622140000000, 0.366334710000000 ] - [ 0.281689500000000, 2.135009850000000, -0.207255810000000 ] - [ 0.297513740000000, -0.232587780000000, 1.939524240000000 ]- # 16 (Al) - [ 2.282232520000000, -0.311622140000000, 0.366334710000000 ] - [ -0.281689500000000, 2.135009850000000, 0.207255810000000 ] - [ 0.297513740000000, 0.232587780000000, 1.939524240000000 ]- # 17 (Ca) - [ 2.101640310000000, 0.082057970000000, -0.203546030000000 ] - [ -0.039284660000000, 2.083475600000000, -0.045777010000000 ] - [ -0.110532090000000, -0.097688190000000, 2.300672570000000 ]- # 18 (Ca) - [ 2.101640310000000, -0.082057970000000, -0.203546030000000 ] - [ 0.039284660000000, 2.083475600000000, 0.045777010000000 ] - [ -0.110532090000000, 0.097688190000000, 2.300672570000000 ]- # 19 (Ca) - [ 2.101640310000000, 0.082057970000000, -0.203546030000000 ] - [ -0.039284660000000, 2.083475600000000, -0.045777010000000 ] - [ -0.110532090000000, -0.097688190000000, 2.300672570000000 ]- # 20 (Ca) - [ 2.101640310000000, -0.082057970000000, -0.203546030000000 ] - [ 0.039284660000000, 2.083475600000000, 0.045777010000000 ] - [ -0.110532090000000, 0.097688190000000, 2.300672570000000 ]- # 21 (Ca) - [ 2.132201260000000, 0.099838980000000, -0.069094640000000 ] - [ 0.057369650000000, 2.305021160000000, 0.008450570000000 ] - [ -0.114013270000000, 0.018284990000000, 2.268797240000000 ]- # 22 (Ca) - [ 2.132201260000000, -0.099838980000000, -0.069094640000000 ] - [ -0.057369650000000, 2.305021160000000, -0.008450570000000 ] - [ -0.114013270000000, -0.018284990000000, 2.268797240000000 ]- # 23 (Ca) - [ 2.132201260000000, 0.099838980000000, -0.069094640000000 ] - [ 0.057369650000000, 2.305021160000000, 0.008450570000000 ] - [ -0.114013270000000, 0.018284990000000, 2.268797240000000 ]- # 24 (Ca) - [ 2.132201260000000, -0.099838980000000, -0.069094640000000 ] - [ -0.057369650000000, 2.305021160000000, -0.008450570000000 ] - [ -0.114013270000000, -0.018284990000000, 2.268797240000000 ]- # 25 (Ca) - [ 2.137684170000000, 0.072717030000000, -0.018730540000000 ] - [ 0.029877860000000, 2.337125890000000, -0.030995910000000 ] - [ -0.010835730000000, -0.114757400000000, 2.314692870000000 ]- # 26 (Ca) - [ 2.137684170000000, -0.072717030000000, -0.018730540000000 ] - [ -0.029877860000000, 2.337125890000000, 0.030995910000000 ] - [ -0.010835730000000, 0.114757400000000, 2.314692870000000 ]- # 27 (Ca) - [ 2.137684170000000, 0.072717030000000, -0.018730540000000 ] - [ 0.029877860000000, 2.337125890000000, -0.030995910000000 ] - [ -0.010835730000000, -0.114757400000000, 2.314692870000000 ]- # 28 (Ca) - [ 2.137684170000000, -0.072717030000000, -0.018730540000000 ] - [ -0.029877860000000, 2.337125890000000, 0.030995910000000 ] - [ -0.010835730000000, 0.114757400000000, 2.314692870000000 ]dielectric_constant: - [ 5.696924440000000, 0.000000000000000, -0.010553090000000 ] - [ 0.000000000000000, 5.960566730000000, 0.000000000000000 ] - [ -0.010551700000000, 0.000000000000000, 5.912393130000000 ]displacements:- atom: 1 displacement: [ 0.0099999840279842, 0.0000000000000000, 0.0000178728861789 ] forces: - 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