# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e8ae186-f4b3-42de-adc7-bb88ed061ee7/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 Ca(BH4)2 / P4_2 (77) / materials id 984766](https://mdr.nims.go.jp/datasets/147ff2b1-8956-423c-a94d-5091fe49b552) ## 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: "P4_2" number: 77 Hall_symbol: "P 4c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.512165750000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 6.512165750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.288471800000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.022485830000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.522485830000000 ] mass: 40.078000 - symbol: B # 3 coordinates: [ 0.312101830000000, 0.229121410000000, 0.022556810000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.687898170000000, 0.770878590000000, 0.022556810000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.770878590000000, 0.312101830000000, 0.522556810000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.229121410000000, 0.687898170000000, 0.522556810000000 ] mass: 10.811000 - symbol: H # 7 coordinates: [ 0.487551030000000, 0.162018820000000, 0.022561560000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.512448970000000, 0.837981180000000, 0.022561560000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.337044650000000, 0.415391620000000, 0.022985910000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.662955350000000, 0.584608380000000, 0.022985910000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.215324220000000, 0.172625700000000, 0.254807280000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.784675780000000, 0.827374300000000, 0.254807280000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.826915820000000, 0.215546480000000, 0.289847020000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.173084180000000, 0.784453520000000, 0.289847020000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.837981180000000, 0.487551030000000, 0.522561560000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.162018820000000, 0.512448970000000, 0.522561560000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.584608380000000, 0.337044650000000, 0.522985910000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.415391620000000, 0.662955350000000, 0.522985910000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.827374300000000, 0.215324220000000, 0.754807280000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.172625700000000, 0.784675780000000, 0.754807280000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.215546480000000, 0.173084180000000, 0.789847020000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.784453520000000, 0.826915820000000, 0.789847020000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.153558745030407, 0.000000000235803, 0.000000000000000 ] # a* - [ -0.000000000235803, 0.153558745030407, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.233183298535390 ] # c*unit_cell: lattice: - [ 6.512165750000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 6.512165750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.288471800000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.022485830000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.522485830000000 ] mass: 40.078000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.312101830000000, 0.229121410000000, 0.022556810000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.687898170000000, 0.770878590000000, 0.022556810000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.770878590000000, 0.312101830000000, 0.522556810000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.229121410000000, 0.687898170000000, 0.522556810000000 ] mass: 10.811000 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.487551030000000, 0.162018820000000, 0.022561560000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.512448970000000, 0.837981180000000, 0.022561560000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.337044650000000, 0.415391620000000, 0.022985910000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.662955350000000, 0.584608380000000, 0.022985910000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.215324220000000, 0.172625700000000, 0.254807280000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.784675780000000, 0.827374300000000, 0.254807280000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.826915820000000, 0.215546480000000, 0.289847020000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.173084180000000, 0.784453520000000, 0.289847020000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.837981180000000, 0.487551030000000, 0.522561560000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.162018820000000, 0.512448970000000, 0.522561560000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.584608380000000, 0.337044650000000, 0.522985910000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.415391620000000, 0.662955350000000, 0.522985910000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.827374300000000, 0.215324220000000, 0.754807280000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.172625700000000, 0.784675780000000, 0.754807280000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.215546480000000, 0.173084180000000, 0.789847020000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.784453520000000, 0.826915820000000, 0.789847020000000 ] mass: 1.007940 reduced_to: 22supercell: lattice: - [ 6.512165750000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 6.512165750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.576943600000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.011242915000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.511242915000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.261242915000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761242915000000 ] mass: 40.078000 reduced_to: 3 - symbol: B # 5 coordinates: [ 0.312101830000000, 0.229121410000000, 0.011278405000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.312101830000000, 0.229121410000000, 0.511278405000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.687898170000000, 0.770878590000000, 0.011278405000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.687898170000000, 0.770878590000000, 0.511278405000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 9 coordinates: [ 0.770878590000000, 0.312101830000000, 0.261278405000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.770878590000000, 0.312101830000000, 0.761278405000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.229121410000000, 0.687898170000000, 0.261278405000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.229121410000000, 0.687898170000000, 0.761278405000000 ] mass: 10.811000 reduced_to: 11 - symbol: H # 13 coordinates: [ 0.487551030000000, 0.162018820000000, 0.011280780000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.487551030000000, 0.162018820000000, 0.511280780000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.512448970000000, 0.837981180000000, 0.011280780000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.512448970000000, 0.837981180000000, 0.511280780000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 17 coordinates: [ 0.337044650000000, 0.415391620000000, 0.011492955000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.337044650000000, 0.415391620000000, 0.511492955000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.662955350000000, 0.584608380000000, 0.011492955000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.662955350000000, 0.584608380000000, 0.511492955000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.215324220000000, 0.172625700000000, 0.127403640000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.215324220000000, 0.172625700000000, 0.627403640000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.784675780000000, 0.827374300000000, 0.127403640000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.784675780000000, 0.827374300000000, 0.627403640000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.826915820000000, 0.215546480000000, 0.144923510000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.826915820000000, 0.215546480000000, 0.644923510000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.173084180000000, 0.784453520000000, 0.144923510000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.173084180000000, 0.784453520000000, 0.644923510000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.837981180000000, 0.487551030000000, 0.261280780000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.837981180000000, 0.487551030000000, 0.761280780000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.162018820000000, 0.512448970000000, 0.261280780000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.162018820000000, 0.512448970000000, 0.761280780000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.584608380000000, 0.337044650000000, 0.261492955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.584608380000000, 0.337044650000000, 0.761492955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.415391620000000, 0.662955350000000, 0.261492955000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.415391620000000, 0.662955350000000, 0.761492955000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.827374300000000, 0.215324220000000, 0.377403640000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.827374300000000, 0.215324220000000, 0.877403640000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.172625700000000, 0.784675780000000, 0.377403640000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.172625700000000, 0.784675780000000, 0.877403640000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.215546480000000, 0.173084180000000, 0.394923510000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.215546480000000, 0.173084180000000, 0.894923510000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.784453520000000, 0.826915820000000, 0.394923510000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.784453520000000, 0.826915820000000, 0.894923510000000 ] mass: 1.007940 reduced_to: 43born_effective_charge:- # 1 (Ca) - [ 2.680162060000000, -0.181122620000000, 0.000000000000000 ] - [ -0.276118550000000, 2.030083440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.490432680000000 ]- # 2 (Ca) - [ 2.030083440000000, 0.276118550000000, 0.000000000000000 ] - [ 0.181122620000000, 2.680162060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.490432680000000 ]- # 3 (B) - [ -0.132348430000000, 0.091631570000000, -0.000411470000000 ] - [ 0.127550490000000, -0.084761380000000, -0.000291560000000 ] - [ -0.000485350000000, -0.000545690000000, 0.096164660000000 ]- # 4 (B) - [ -0.132348430000000, 0.091631570000000, 0.000411470000000 ] - [ 0.127550490000000, -0.084761380000000, 0.000291560000000 ] - [ 0.000485350000000, 0.000545690000000, 0.096164660000000 ]- # 5 (B) - [ -0.084761380000000, -0.127550490000000, 0.000291560000000 ] - [ -0.091631570000000, -0.132348430000000, -0.000411470000000 ] - [ 0.000545690000000, -0.000485350000000, 0.096164660000000 ]- # 6 (B) - [ -0.084761380000000, -0.127550490000000, -0.000291560000000 ] - [ -0.091631570000000, -0.132348430000000, 0.000411470000000 ] - [ -0.000545690000000, 0.000485350000000, 0.096164660000000 ]- # 7 (H) - [ -0.370747820000000, 0.181608260000000, 0.000090220000000 ] - [ 0.267191360000000, -0.163397770000000, 0.000056910000000 ] - [ 0.000034840000000, 0.000310460000000, -0.285718950000000 ]- # 8 (H) - [ -0.370747820000000, 0.181608260000000, -0.000090220000000 ] - [ 0.267191360000000, -0.163397770000000, -0.000056910000000 ] - [ -0.000034840000000, -0.000310460000000, -0.285718950000000 ]- # 9 (H) - [ -0.190254370000000, 0.180664060000000, 0.000010850000000 ] - [ 0.108833330000000, -0.492175230000000, -0.000116670000000 ] - [ -0.000013950000000, -0.000047920000000, -0.156563080000000 ]- # 10 (H) - [ -0.190254370000000, 0.180664060000000, -0.000010850000000 ] - [ 0.108833330000000, -0.492175230000000, 0.000116670000000 ] - [ 0.000013950000000, 0.000047920000000, -0.156563080000000 ]- # 11 (H) - [ -0.226269170000000, 0.058481010000000, 0.090617470000000 ] - [ 0.057435690000000, -0.234711140000000, 0.129559950000000 ] - [ 0.092344910000000, 0.148931240000000, -0.449228580000000 ]- # 12 (H) - [ -0.226269170000000, 0.058481010000000, -0.090617470000000 ] - [ 0.057435690000000, -0.234711140000000, -0.129559950000000 ] - [ -0.092344910000000, -0.148931240000000, -0.449228580000000 ]- # 13 (H) - [ -0.234479410000000, -0.057899550000000, 0.129133710000000 ] - [ -0.059027550000000, -0.225978020000000, -0.090217140000000 ] - [ 0.148326300000000, -0.092206370000000, -0.449870390000000 ]- # 14 (H) - [ -0.234479410000000, -0.057899550000000, -0.129133710000000 ] - [ -0.059027550000000, -0.225978020000000, 0.090217140000000 ] - [ -0.148326300000000, 0.092206370000000, -0.449870390000000 ]- # 15 (H) - [ -0.163397770000000, -0.267191360000000, -0.000056910000000 ] - [ -0.181608260000000, -0.370747820000000, 0.000090220000000 ] - [ -0.000310460000000, 0.000034840000000, -0.285718950000000 ]- # 16 (H) - [ -0.163397770000000, -0.267191360000000, 0.000056910000000 ] - [ -0.181608260000000, -0.370747820000000, -0.000090220000000 ] - [ 0.000310460000000, -0.000034840000000, -0.285718950000000 ]- # 17 (H) - [ -0.492175230000000, -0.108833330000000, 0.000116670000000 ] - [ -0.180664060000000, -0.190254370000000, 0.000010850000000 ] - [ 0.000047920000000, -0.000013950000000, -0.156563080000000 ]- # 18 (H) - [ -0.492175230000000, -0.108833330000000, -0.000116670000000 ] - [ -0.180664060000000, -0.190254370000000, -0.000010850000000 ] - [ -0.000047920000000, 0.000013950000000, -0.156563080000000 ]- # 19 (H) - [ -0.234711140000000, -0.057435690000000, -0.129559950000000 ] - [ -0.058481010000000, -0.226269170000000, 0.090617470000000 ] - [ -0.148931240000000, 0.092344910000000, -0.449228580000000 ]- # 20 (H) - [ -0.234711140000000, -0.057435690000000, 0.129559950000000 ] - [ -0.058481010000000, -0.226269170000000, -0.090617470000000 ] - [ 0.148931240000000, -0.092344910000000, -0.449228580000000 ]- # 21 (H) - [ -0.225978020000000, 0.059027550000000, -0.090217140000000 ] - [ 0.057899550000000, -0.234479410000000, -0.129133710000000 ] - [ -0.092206370000000, -0.148326300000000, -0.449870390000000 ]- # 22 (H) - [ -0.225978020000000, 0.059027550000000, 0.090217140000000 ] - [ 0.057899550000000, -0.234479410000000, 0.129133710000000 ] - [ 0.092206370000000, 0.148326300000000, -0.449870390000000 ]dielectric_constant: - [ 3.141582140000000, -0.000001130000000, 0.000000000000000 ] - [ 0.000001130000000, 3.141582140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.242112280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000153559, 0.0000000000000000 ] forces: - [ -0.0649051600000000, 0.0053420300000000, 0.0000813600000000 ] - [ -0.0071581600000000, -0.0026609500000000, 0.0000802400000000 ] - [ 0.0079401600000000, -0.0000006800000000, 0.0000796500000000 ] - [ 0.0079433100000000, 0.0000003400000000, 0.0000811500000000 ] - [ 0.0116513700000000, -0.0081567200000000, 0.0003437500000000 ] - [ 0.0003171000000000, -0.0004773100000000, 0.0003378500000000 ] - [ 0.0123093700000000, -0.0078579300000000, 0.0003349300000000 ] - [ 0.0013529800000000, -0.0003251600000000, 0.0003373200000000 ] - [ 0.0046990400000000, 0.0000650400000000, -0.0021749800000000 ] - [ 0.0046997100000000, 0.0000724600000000, 0.0028525200000000 ] - [ 0.0045592600000000, 0.0011433100000000, 0.0029049600000000 ] - [ 0.0045601100000000, 0.0011515100000000, -0.0022284200000000 ] - [ -0.0032737000000000, 0.0007524100000000, -0.0001048000000000 ] - [ -0.0011142100000000, -0.0004335400000000, -0.0001041500000000 ] - [ -0.0017330800000000, 0.0024896900000000, -0.0001033500000000 ] - [ 0.0004378500000000, 0.0012489800000000, -0.0001043800000000 ] - [ 0.0132435900000000, -0.0048212200000000, -0.0003846500000000 ] - [ 0.0001559200000000, 0.0004250900000000, -0.0003976200000000 ] - [ 0.0123969700000000, -0.0047071300000000, -0.0004098400000000 ] - [ -0.0001156600000000, 0.0001691600000000, -0.0003975800000000 ] - [ -0.0007852400000000, 0.0035773500000000, -0.0009430800000000 ] - [ 0.0004747100000000, 0.0004931500000000, 0.0000960100000000 ] - [ -0.0026650500000000, 0.0024991800000000, 0.0011533900000000 ] - [ -0.0013985000000000, -0.0005296800000000, 0.0001304600000000 ] - [ 0.0004098100000000, 0.0017655200000000, -0.0008013100000000 ] - [ -0.0002755600000000, -0.0002894900000000, -0.0016503100000000 ] - [ 0.0001501500000000, 0.0005857100000000, 0.0008688900000000 ] - [ -0.0005292800000000, -0.0014950600000000, 0.0016762400000000 ] - [ 0.0020169300000000, -0.0002290600000000, -0.0016858900000000 ] - [ 0.0020164700000000, -0.0002300600000000, 0.0014886900000000 ] - [ 0.0003331900000000, 0.0013458600000000, 0.0015085600000000 ] - [ 0.0003337900000000, 0.0013468900000000, -0.0017283200000000 ] - [ -0.0009880600000000, 0.0004296800000000, -0.0002611900000000 ] - 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