# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0324ebb9-8893-4faa-9bc2-3b85a30d7cd3/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 CdP2 / P4_32_12 (96) / materials id 913](https://mdr.nims.go.jp/datasets/8bdb86ef-cbc5-4b69-bb0d-606896c864b9) ## 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_32_12" number: 96 Hall_symbol: "P 4nw 2abw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.266433900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.266433900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.704873580000001 ] # c points: - symbol: P # 1 coordinates: [ 0.520339970000000, 0.522323910000000, 0.374214040000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.479660030000000, 0.477676090000000, 0.874214040000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.522323910000000, 0.520339970000000, 0.625785960000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.022323910000000, 0.979660030000000, 0.624214040000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.977676090000000, 0.020339970000000, 0.124214040000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.979660030000000, 0.022323910000000, 0.375785960000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.020339970000000, 0.977676090000000, 0.875785960000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.477676090000000, 0.479660030000000, 0.125785960000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.785184770000000, 0.308435930000000, 0.064697260000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.191564070000000, 0.285184770000000, 0.814697260000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.808435930000000, 0.714815230000000, 0.314697260000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.285184770000000, 0.191564070000000, 0.185302740000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.714815230000000, 0.808435930000000, 0.685302740000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.214815230000000, 0.691564070000000, 0.564697260000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.308435930000000, 0.785184770000000, 0.935302740000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.691564070000000, 0.214815230000000, 0.435302740000000 ] mass: 30.973762 - symbol: Cd # 17 coordinates: [ 0.347270190000000, 0.875043030000000, 0.451825610000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.652729810000000, 0.124956970000000, 0.951825610000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.875043030000000, 0.347270190000000, 0.548174390000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.375043030000000, 0.152729810000000, 0.701825610000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.624956970000000, 0.847270190000000, 0.201825610000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.152729810000000, 0.375043030000000, 0.298174390000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.847270190000000, 0.624956970000000, 0.798174390000000 ] mass: 112.411000 - symbol: Cd # 24 coordinates: [ 0.124956970000000, 0.652729810000000, 0.048174390000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.189881809776441, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.189881809776441, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.050748866565426 ] # c*unit_cell: lattice: - [ 5.266433900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.266433900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.704873580000001 ] # c points: - 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symbol: Cd # 19 coordinates: [ 0.875043030000000, 0.347270190000000, 0.548174390000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.375043030000000, 0.152729810000000, 0.701825610000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.624956970000000, 0.847270190000000, 0.201825610000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.152729810000000, 0.375043030000000, 0.298174390000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.847270190000000, 0.624956970000000, 0.798174390000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.124956970000000, 0.652729810000000, 0.048174390000000 ] mass: 112.411000 reduced_to: 24supercell: lattice: - [ 10.532867800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.532867800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.704873580000001 ] # c points: - symbol: P # 1 coordinates: [ 0.260169985000000, 0.261161955000000, 0.374214040000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: P # 56 coordinates: [ 0.607407615000000, 0.845782035000000, 0.564697260000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.154217965000000, 0.392592385000000, 0.935302740000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.654217965000000, 0.392592385000000, 0.935302740000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.154217965000000, 0.892592385000000, 0.935302740000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.654217965000000, 0.892592385000000, 0.935302740000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.345782035000000, 0.107407615000000, 0.435302740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.845782035000000, 0.107407615000000, 0.435302740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.345782035000000, 0.607407615000000, 0.435302740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.845782035000000, 0.607407615000000, 0.435302740000000 ] mass: 30.973762 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.173635095000000, 0.437521515000000, 0.451825610000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.673635095000000, 0.437521515000000, 0.451825610000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.173635095000000, 0.937521515000000, 0.451825610000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.673635095000000, 0.937521515000000, 0.451825610000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.326364905000000, 0.062478485000000, 0.951825610000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.826364905000000, 0.062478485000000, 0.951825610000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.326364905000000, 0.562478485000000, 0.951825610000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.826364905000000, 0.562478485000000, 0.951825610000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.437521515000000, 0.173635095000000, 0.548174390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.937521515000000, 0.173635095000000, 0.548174390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.437521515000000, 0.673635095000000, 0.548174390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.937521515000000, 0.673635095000000, 0.548174390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.187521515000000, 0.076364905000000, 0.701825610000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.687521515000000, 0.076364905000000, 0.701825610000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.187521515000000, 0.576364905000000, 0.701825610000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.687521515000000, 0.576364905000000, 0.701825610000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 81 coordinates: [ 0.312478485000000, 0.423635095000000, 0.201825610000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 82 coordinates: [ 0.812478485000000, 0.423635095000000, 0.201825610000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 83 coordinates: [ 0.312478485000000, 0.923635095000000, 0.201825610000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 84 coordinates: [ 0.812478485000000, 0.923635095000000, 0.201825610000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 85 coordinates: [ 0.076364905000000, 0.187521515000000, 0.298174390000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 86 coordinates: [ 0.576364905000000, 0.187521515000000, 0.298174390000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 87 coordinates: [ 0.076364905000000, 0.687521515000000, 0.298174390000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 88 coordinates: [ 0.576364905000000, 0.687521515000000, 0.298174390000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 89 coordinates: [ 0.423635095000000, 0.312478485000000, 0.798174390000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 90 coordinates: [ 0.923635095000000, 0.312478485000000, 0.798174390000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 91 coordinates: [ 0.423635095000000, 0.812478485000000, 0.798174390000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 92 coordinates: [ 0.923635095000000, 0.812478485000000, 0.798174390000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 93 coordinates: [ 0.062478485000000, 0.326364905000000, 0.048174390000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 94 coordinates: [ 0.562478485000000, 0.326364905000000, 0.048174390000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 95 coordinates: [ 0.062478485000000, 0.826364905000000, 0.048174390000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 96 coordinates: [ 0.562478485000000, 0.826364905000000, 0.048174390000000 ] mass: 112.411000 reduced_to: 93born_effective_charge:- # 1 (P) - [ -1.244594180000000, 0.365017910000000, 0.067669360000000 ] - [ -0.043575580000000, -0.791376660000000, -0.363998460000000 ] - [ -0.447658140000000, -0.468772440000000, -0.876964740000000 ]- # 2 (P) - [ -1.244594180000000, 0.365017910000000, -0.067669360000000 ] - [ -0.043575580000000, -0.791376660000000, 0.363998460000000 ] - [ 0.447658140000000, 0.468772440000000, -0.876964740000000 ]- # 3 (P) - [ -0.791376660000000, -0.043575580000000, 0.363998460000000 ] - [ 0.365017910000000, -1.244594180000000, -0.067669360000000 ] - [ 0.468772440000000, 0.447658140000000, -0.876964740000000 ]- # 4 (P) - [ -0.791376660000000, 0.043575580000000, -0.363998460000000 ] - [ -0.365017910000000, -1.244594180000000, -0.067669360000000 ] - [ -0.468772440000000, 0.447658140000000, -0.876964740000000 ]- # 5 (P) - [ -0.791376660000000, 0.043575580000000, 0.363998460000000 ] - [ -0.365017910000000, -1.244594180000000, 0.067669360000000 ] - [ 0.468772440000000, -0.447658140000000, -0.876964740000000 ]- # 6 (P) - [ -1.244594180000000, -0.365017910000000, 0.067669360000000 ] - [ 0.043575580000000, -0.791376660000000, 0.363998460000000 ] - [ -0.447658140000000, 0.468772440000000, -0.876964740000000 ]- # 7 (P) - [ -1.244594180000000, -0.365017910000000, -0.067669360000000 ] - [ 0.043575580000000, -0.791376660000000, -0.363998460000000 ] - [ 0.447658140000000, -0.468772440000000, -0.876964740000000 ]- # 8 (P) - [ -0.791376660000000, -0.043575580000000, -0.363998460000000 ] - [ 0.365017910000000, -1.244594180000000, 0.067669360000000 ] - [ -0.468772440000000, -0.447658140000000, -0.876964740000000 ]- # 9 (P) - [ -0.639773180000000, -0.539211660000000, -0.223533990000000 ] - [ -0.668112500000000, -0.593252660000000, -0.272133730000000 ] - [ 0.130922860000000, 0.155253990000000, -1.061420620000000 ]- # 10 (P) - [ -0.593252660000000, 0.668112500000000, 0.272133730000000 ] - [ 0.539211660000000, -0.639773180000000, -0.223533990000000 ] - [ -0.155253990000000, 0.130922860000000, -1.061420620000000 ]- # 11 (P) - [ -0.593252660000000, 0.668112500000000, -0.272133730000000 ] - [ 0.539211660000000, -0.639773180000000, 0.223533990000000 ] - [ 0.155253990000000, -0.130922860000000, -1.061420620000000 ]- # 12 (P) - [ -0.639773180000000, 0.539211660000000, 0.223533990000000 ] - [ 0.668112500000000, -0.593252660000000, -0.272133730000000 ] - [ -0.130922860000000, 0.155253990000000, -1.061420620000000 ]- # 13 (P) - [ -0.639773180000000, 0.539211660000000, -0.223533990000000 ] - [ 0.668112500000000, -0.593252660000000, 0.272133730000000 ] - [ 0.130922860000000, -0.155253990000000, -1.061420620000000 ]- # 14 (P) - [ -0.639773180000000, -0.539211660000000, 0.223533990000000 ] - [ -0.668112500000000, -0.593252660000000, 0.272133730000000 ] - [ -0.130922860000000, -0.155253990000000, -1.061420620000000 ]- # 15 (P) - [ -0.593252660000000, -0.668112500000000, 0.272133730000000 ] - [ -0.539211660000000, -0.639773180000000, 0.223533990000000 ] - [ -0.155253990000000, -0.130922860000000, -1.061420620000000 ]- # 16 (P) - [ -0.593252660000000, -0.668112500000000, -0.272133730000000 ] - [ -0.539211660000000, -0.639773180000000, -0.223533990000000 ] - [ 0.155253990000000, 0.130922860000000, -1.061420620000000 ]- # 17 (Cd) - [ 1.857135990000000, -0.064637560000000, -0.229541280000000 ] - [ 0.096490960000000, 1.411860680000000, -0.091314410000000 ] - [ -0.154526640000000, -0.332254440000000, 1.938385360000000 ]- # 18 (Cd) - [ 1.857135990000000, -0.064637560000000, 0.229541280000000 ] - [ 0.096490960000000, 1.411860680000000, 0.091314410000000 ] - [ 0.154526640000000, 0.332254440000000, 1.938385360000000 ]- # 19 (Cd) - [ 1.411860680000000, 0.096490960000000, 0.091314410000000 ] - [ -0.064637560000000, 1.857135990000000, 0.229541280000000 ] - [ 0.332254440000000, 0.154526640000000, 1.938385360000000 ]- # 20 (Cd) - [ 1.411860680000000, -0.096490960000000, -0.091314410000000 ] - [ 0.064637560000000, 1.857135990000000, 0.229541280000000 ] - [ -0.332254440000000, 0.154526640000000, 1.938385360000000 ]- # 21 (Cd) - [ 1.411860680000000, -0.096490960000000, 0.091314410000000 ] - [ 0.064637560000000, 1.857135990000000, -0.229541280000000 ] - [ 0.332254440000000, -0.154526640000000, 1.938385360000000 ]- # 22 (Cd) - [ 1.857135990000000, 0.064637560000000, -0.229541280000000 ] - [ -0.096490960000000, 1.411860680000000, 0.091314410000000 ] - [ -0.154526640000000, 0.332254440000000, 1.938385360000000 ]- # 23 (Cd) - [ 1.857135990000000, 0.064637560000000, 0.229541280000000 ] - [ -0.096490960000000, 1.411860680000000, -0.091314410000000 ] - [ 0.154526640000000, -0.332254440000000, 1.938385360000000 ]- # 24 (Cd) - [ 1.411860680000000, 0.096490960000000, -0.091314410000000 ] - [ -0.064637560000000, 1.857135990000000, -0.229541280000000 ] - [ -0.332254440000000, -0.154526640000000, 1.938385360000000 ]dielectric_constant: - [ 10.544138450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.544138450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.299351150000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1345757600000000, -0.0059792400000000, 0.0059829000000000 ] - [ 0.0004149800000000, -0.0005010900000000, -0.0000933100000000 ] - [ 0.0012855500000000, 0.0003999000000000, 0.0004251700000000 ] - [ 0.0007813800000000, -0.0002396500000000, -0.0000193100000000 ] - [ -0.0001478400000000, 0.0000731100000000, 0.0000222400000000 ] - [ -0.0001347300000000, 0.0000921300000000, 0.0000442500000000 ] - 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[ 0.0216228200000000, 0.0103634100000000, 0.0188954900000000 ] - [ 0.0024039500000000, -0.0001886200000000, -0.0016526800000000 ] - [ -0.0000750500000000, 0.0002216900000000, 0.0001910700000000 ] - [ -0.0003420800000000, -0.0006527100000000, 0.0012624700000000 ] - [ -0.0000604500000000, -0.0000582400000000, -0.0001250000000000 ] - [ -0.0000355700000000, -0.0000647600000000, -0.0000805200000000 ] - [ -0.0000895000000000, -0.0000586900000000, -0.0001785400000000 ] - [ -0.0000519700000000, -0.0000489200000000, -0.0000985400000000 ] - [ -0.0001257900000000, 0.0000718300000000, -0.0001222700000000 ] - [ -0.0000774200000000, -0.0001276700000000, -0.0001445600000000 ] - [ -0.0000727800000000, -0.0000360700000000, -0.0001369600000000 ] - [ 0.0000446200000000, 0.0001761400000000, -0.0000195300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1338624800000000, 0.0052788500000000, -0.0042255400000000 ] - [ -0.0001850100000000, 0.0002842700000000, 0.0000983300000000 ] - 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[ -0.0001819700000000, -0.0000668100000000, -0.0000718700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0061145800000000, -0.1131328600000000, 0.0229234800000000 ] - [ -0.0002761300000000, 0.0013386000000000, -0.0000645800000000 ] - [ 0.0006213000000000, -0.0006049300000000, 0.0003531500000000 ] - [ -0.0000184500000000, 0.0003477700000000, -0.0003799600000000 ] - [ -0.0001489600000000, 0.0000914100000000, 0.0000491100000000 ] - [ -0.0001298500000000, 0.0001121800000000, 0.0000767700000000 ] - [ -0.0001553500000000, 0.0000829000000000, 0.0000509400000000 ] - [ -0.0001212900000000, 0.0001147000000000, 0.0000528800000000 ] - [ 0.0002930400000000, 0.0002398700000000, 0.0000515200000000 ] - [ -0.0002473300000000, 0.0002946600000000, -0.0000787200000000 ] - [ -0.0002488400000000, 0.0001191300000000, -0.0000564400000000 ] - [ -0.0000408400000000, 0.0002548700000000, -0.0001533600000000 ] - [ -0.0003015400000000, 0.0001616400000000, -0.0001366800000000 ] - 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