# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98e984e9-288e-459a-9acf-13fc33b1c03e/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 CaAlF5 / P2_1/c (14) / materials id 16795](https://mdr.nims.go.jp/datasets/24a81df5-ff0c-455b-b67a-ae0f85bf1a81) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.336919410000000, 0.000000000000000, 0.000686290000000 ] # a - [ 0.000000000000000, 9.815797720000001, 0.000000000000000 ] # b - 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symbol: Ca # 103 coordinates: [ 0.485692790000000, 0.519518620000000, 0.872561085000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 104 coordinates: [ 0.985692790000000, 0.519518620000000, 0.872561085000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 105 coordinates: [ 0.485692790000000, 0.980481380000000, 0.122561085000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 106 coordinates: [ 0.985692790000000, 0.980481380000000, 0.122561085000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 107 coordinates: [ 0.485692790000000, 0.980481380000000, 0.622561085000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 108 coordinates: [ 0.985692790000000, 0.980481380000000, 0.622561085000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 109 coordinates: [ 0.014307210000000, 0.480481380000000, 0.127438915000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.514307210000000, 0.480481380000000, 0.127438915000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.014307210000000, 0.480481380000000, 0.627438915000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 112 coordinates: [ 0.514307210000000, 0.480481380000000, 0.627438915000000 ] mass: 40.078000 reduced_to: 109born_effective_charge:- # 1 (F) - [ -0.944448640000000, 0.303769090000000, 0.009347100000000 ] - [ 0.303110090000000, -1.123893960000000, 0.175413610000000 ] - [ 0.009752350000000, 0.168106280000000, -1.153639680000000 ]- # 2 (F) - [ -0.944448640000000, -0.303769090000000, 0.009347100000000 ] - [ -0.303110090000000, -1.123893960000000, -0.175413610000000 ] - [ 0.009752350000000, -0.168106280000000, -1.153639680000000 ]- # 3 (F) - [ -0.944448640000000, 0.303769090000000, 0.009347100000000 ] - [ 0.303110090000000, -1.123893960000000, 0.175413610000000 ] - [ 0.009752350000000, 0.168106280000000, -1.153639680000000 ]- # 4 (F) - [ -0.944448640000000, -0.303769090000000, 0.009347100000000 ] - [ -0.303110090000000, -1.123893960000000, -0.175413610000000 ] - [ 0.009752350000000, -0.168106280000000, -1.153639680000000 ]- # 5 (F) - [ -0.861559170000000, -0.113418380000000, 0.254305370000000 ] - [ -0.111483150000000, -0.849608150000000, -0.025900850000000 ] - [ 0.253696200000000, -0.023213700000000, -1.479698260000000 ]- # 6 (F) - [ -0.861559170000000, 0.113418380000000, 0.254305370000000 ] - [ 0.111483150000000, -0.849608150000000, 0.025900850000000 ] - [ 0.253696200000000, 0.023213700000000, -1.479698260000000 ]- # 7 (F) - [ -0.861559170000000, -0.113418380000000, 0.254305370000000 ] - [ -0.111483150000000, -0.849608150000000, -0.025900850000000 ] - [ 0.253696200000000, -0.023213700000000, -1.479698260000000 ]- # 8 (F) - [ -0.861559170000000, 0.113418380000000, 0.254305370000000 ] - [ 0.111483150000000, -0.849608150000000, 0.025900850000000 ] - [ 0.253696200000000, 0.023213700000000, -1.479698260000000 ]- # 9 (F) - [ -1.170926160000000, -0.392924250000000, -0.160963460000000 ] - [ -0.383099820000000, -1.147370150000000, -0.145801610000000 ] - [ -0.174950750000000, -0.156278560000000, -0.797509570000000 ]- # 10 (F) - [ -1.170926160000000, 0.392924250000000, -0.160963460000000 ] - [ 0.383099820000000, -1.147370150000000, 0.145801610000000 ] - [ -0.174950750000000, 0.156278560000000, -0.797509570000000 ]- # 11 (F) - [ -1.170926160000000, -0.392924250000000, -0.160963460000000 ] - [ -0.383099820000000, -1.147370150000000, -0.145801610000000 ] - [ -0.174950750000000, -0.156278560000000, -0.797509570000000 ]- # 12 (F) - [ -1.170926160000000, 0.392924250000000, -0.160963460000000 ] - [ 0.383099820000000, -1.147370150000000, 0.145801610000000 ] - [ -0.174950750000000, 0.156278560000000, -0.797509570000000 ]- # 13 (F) - [ -1.274365340000000, -0.391142870000000, -0.192772150000000 ] - [ -0.391907260000000, -1.046703750000000, -0.139173710000000 ] - [ -0.178396250000000, -0.133505980000000, -0.795871240000000 ]- # 14 (F) - [ -1.274365340000000, 0.391142870000000, -0.192772150000000 ] - [ 0.391907260000000, -1.046703750000000, 0.139173710000000 ] - [ -0.178396250000000, 0.133505980000000, -0.795871240000000 ]- # 15 (F) - [ -1.274365340000000, -0.391142870000000, -0.192772150000000 ] - [ -0.391907260000000, -1.046703750000000, -0.139173710000000 ] - [ -0.178396250000000, -0.133505980000000, -0.795871240000000 ]- # 16 (F) - [ -1.274365340000000, 0.391142870000000, -0.192772150000000 ] - [ 0.391907260000000, -1.046703750000000, 0.139173710000000 ] - [ -0.178396250000000, 0.133505980000000, -0.795871240000000 ]- # 17 (F) - [ -1.038536260000000, 0.320927250000000, 0.092948460000000 ] - [ 0.323001960000000, -1.095274650000000, 0.062981020000000 ] - [ 0.095305810000000, 0.064776760000000, -1.083501580000000 ]- # 18 (F) - [ -1.038536260000000, -0.320927250000000, 0.092948460000000 ] - [ -0.323001960000000, -1.095274650000000, -0.062981020000000 ] - [ 0.095305810000000, -0.064776760000000, -1.083501580000000 ]- # 19 (F) - [ -1.038536260000000, 0.320927250000000, 0.092948460000000 ] - [ 0.323001960000000, -1.095274650000000, 0.062981020000000 ] - [ 0.095305810000000, 0.064776760000000, -1.083501580000000 ]- # 20 (F) - [ -1.038536260000000, -0.320927250000000, 0.092948460000000 ] - [ -0.323001960000000, -1.095274650000000, -0.062981020000000 ] - [ 0.095305810000000, -0.064776760000000, -1.083501580000000 ]- # 21 (Al) - [ 2.891287030000000, -0.055971820000000, -0.006324710000000 ] - [ -0.004255570000000, 2.940785410000000, 0.036858760000000 ] - [ -0.010800170000000, 0.096891110000000, 2.916704470000000 ]- # 22 (Al) - [ 2.891287030000000, 0.055971820000000, -0.006324710000000 ] - [ 0.004255570000000, 2.940785410000000, -0.036858760000000 ] - [ -0.010800170000000, -0.096891110000000, 2.916704470000000 ]- # 23 (Al) - [ 2.891287030000000, -0.055971820000000, -0.006324710000000 ] - [ -0.004255570000000, 2.940785410000000, 0.036858760000000 ] - [ -0.010800170000000, 0.096891110000000, 2.916704470000000 ]- # 24 (Al) - [ 2.891287030000000, 0.055971820000000, -0.006324710000000 ] - [ 0.004255570000000, 2.940785410000000, -0.036858760000000 ] - [ -0.010800170000000, -0.096891110000000, 2.916704470000000 ]- # 25 (Ca) - [ 2.398548530000000, -0.033788730000000, 0.003459380000000 ] - [ -0.093071250000000, 2.322065270000000, -0.025771340000000 ] - [ 0.005392830000000, -0.008244150000000, 2.393515870000000 ]- # 26 (Ca) - [ 2.398548530000000, 0.033788730000000, 0.003459380000000 ] - [ 0.093071250000000, 2.322065270000000, 0.025771340000000 ] - [ 0.005392830000000, 0.008244150000000, 2.393515870000000 ]- # 27 (Ca) - [ 2.398548530000000, -0.033788730000000, 0.003459380000000 ] - [ -0.093071250000000, 2.322065270000000, -0.025771340000000 ] - [ 0.005392830000000, -0.008244150000000, 2.393515870000000 ]- # 28 (Ca) - [ 2.398548530000000, 0.033788730000000, 0.003459380000000 ] - [ 0.093071250000000, 2.322065270000000, 0.025771340000000 ] - [ 0.005392830000000, 0.008244150000000, 2.393515870000000 ]dielectric_constant: - [ 2.056380030000000, 0.000000000000000, -0.004789060000000 ] - [ 0.000000000000000, 2.050075930000000, 0.000000000000000 ] - [ -0.004788690000000, 0.000000000000000, 2.068989330000000 ]displacements:- atom: 1 displacement: [ 0.0099999999173193, 0.0000000000000000, 0.0000012859290943 ] forces: - 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