# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8e9f77b-2cd3-4f3b-ae2e-3472ec7702d2/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 Rb2ZnCl4 / Pna2_1 (33) / materials id 616185](https://mdr.nims.go.jp/datasets/0fa23260-026c-4ed7-8634-c63ae9950a1b) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.244631460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.808830199999999, 0.000000000000000 ] # b - 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symbol: Zn # 10 coordinates: [ 0.773797800000000, 0.075121450000000, 0.749355530000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.226202200000000, 0.924878550000000, 0.249355530000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.726202200000000, 0.575121450000000, 0.249355530000000 ] mass: 65.380000 - symbol: Cl # 13 coordinates: [ 0.824479310000000, 0.650557560000000, 0.504216550000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.824060910000000, 0.650790280000000, 0.994481250000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.015265070000000, 0.085964690000000, 0.750107460000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.675520690000000, 0.150557560000000, 0.004216550000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.324060910000000, 0.849209720000000, 0.994481250000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.813794020000000, 0.409406860000000, 0.249098980000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.515265070000000, 0.414035310000000, 0.750107460000000 ] mass: 35.453000 - 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symbol: Cl # 103 coordinates: [ 0.087969545000000, 0.349209720000000, 0.747240625000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.587969545000000, 0.349209720000000, 0.747240625000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.087760345000000, 0.349442440000000, 0.002108275000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.587760345000000, 0.349442440000000, 0.002108275000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.087760345000000, 0.349442440000000, 0.502108275000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.587760345000000, 0.349442440000000, 0.502108275000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.162239655000000, 0.849442440000000, 0.252108275000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.662239655000000, 0.849442440000000, 0.252108275000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.162239655000000, 0.849442440000000, 0.752108275000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.662239655000000, 0.849442440000000, 0.752108275000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.380692570000000, -0.021334240000000, -0.000168810000000 ] - [ -0.015050010000000, 1.138529860000000, -0.000174830000000 ] - [ -0.000023250000000, -0.000464370000000, 1.255081060000000 ]- # 2 (Rb) - [ 1.277261260000000, 0.003964550000000, 0.000196320000000 ] - [ -0.020070310000000, 1.327708070000000, -0.000402380000000 ] - [ -0.000353080000000, -0.000143770000000, 1.198068510000000 ]- # 3 (Rb) - [ 1.277261260000000, 0.003964550000000, -0.000196320000000 ] - [ -0.020070310000000, 1.327708070000000, 0.000402380000000 ] - [ 0.000353080000000, 0.000143770000000, 1.198068510000000 ]- # 4 (Rb) - [ 1.277261260000000, -0.003964550000000, 0.000196320000000 ] - [ 0.020070310000000, 1.327708070000000, 0.000402380000000 ] - [ -0.000353080000000, 0.000143770000000, 1.198068510000000 ]- # 5 (Rb) - [ 1.380692570000000, 0.021334240000000, 0.000168810000000 ] - [ 0.015050010000000, 1.138529860000000, -0.000174830000000 ] - [ 0.000023250000000, -0.000464370000000, 1.255081060000000 ]- # 6 (Rb) - [ 1.380692570000000, -0.021334240000000, 0.000168810000000 ] - [ -0.015050010000000, 1.138529860000000, 0.000174830000000 ] - [ 0.000023250000000, 0.000464370000000, 1.255081060000000 ]- # 7 (Rb) - [ 1.380692570000000, 0.021334240000000, -0.000168810000000 ] - [ 0.015050010000000, 1.138529860000000, 0.000174830000000 ] - [ -0.000023250000000, 0.000464370000000, 1.255081060000000 ]- # 8 (Rb) - [ 1.277261260000000, -0.003964550000000, -0.000196320000000 ] - [ 0.020070310000000, 1.327708070000000, -0.000402380000000 ] - [ 0.000353080000000, -0.000143770000000, 1.198068510000000 ]- # 9 (Zn) - [ 1.842345620000000, -0.017591350000000, 0.000578200000000 ] - [ -0.016490260000000, 1.624096530000000, -0.000003510000000 ] - [ 0.001030960000000, -0.000087060000000, 1.813003730000000 ]- # 10 (Zn) - [ 1.842345620000000, 0.017591350000000, 0.000578200000000 ] - [ 0.016490260000000, 1.624096530000001, 0.000003510000000 ] - [ 0.001030960000000, 0.000087060000000, 1.813003730000000 ]- # 11 (Zn) - [ 1.842345620000000, 0.017591350000000, -0.000578200000000 ] - [ 0.016490260000000, 1.624096530000001, -0.000003510000000 ] - [ -0.001030960000000, -0.000087060000000, 1.813003730000000 ]- # 12 (Zn) - [ 1.842345620000000, -0.017591350000000, -0.000578200000000 ] - [ -0.016490260000000, 1.624096530000001, 0.000003510000000 ] - [ -0.001030960000000, 0.000087060000000, 1.813003730000000 ]- # 13 (Cl) - [ -0.986947600000000, -0.104582110000000, -0.139593780000000 ] - [ -0.084056410000000, -0.937124320000000, -0.265505900000000 ] - [ -0.203736260000000, -0.280977000000000, -1.303409730000000 ]- # 14 (Cl) - [ -0.985645360000000, -0.104269710000000, 0.138805870000000 ] - [ -0.084094770000000, -0.938083760000000, 0.266965420000000 ] - [ 0.203003430000000, 0.281839520000000, -1.303740350000000 ]- # 15 (Cl) - [ -1.558003190000000, 0.005451960000000, -0.001683270000000 ] - [ -0.003497570000000, -0.799946720000000, -0.001282250000000 ] - [ -0.001205020000000, -0.001050650000000, -0.799215650000000 ]- # 16 (Cl) - [ -0.986947600000000, 0.104582110000000, 0.139593780000000 ] - [ 0.084056410000000, -0.937124320000000, -0.265505900000000 ] - [ 0.203736260000000, -0.280977000000000, -1.303409730000000 ]- # 17 (Cl) - [ -0.985645360000000, 0.104269710000000, 0.138805870000000 ] - [ 0.084094770000000, -0.938083760000000, -0.266965420000000 ] - [ 0.203003430000000, -0.281839520000000, -1.303740350000000 ]- # 18 (Cl) - [ -0.969703300000000, 0.176055170000000, -0.000173760000000 ] - [ 0.189156350000000, -1.415179680000000, -0.000588280000000 ] - [ 0.000462340000000, -0.001064090000000, -0.859787570000000 ]- # 19 (Cl) - [ -1.558003190000000, -0.005451960000000, -0.001683270000000 ] - [ 0.003497570000000, -0.799946720000000, 0.001282250000000 ] - [ -0.001205020000000, 0.001050650000000, -0.799215650000000 ]- # 20 (Cl) - [ -0.969703300000000, -0.176055170000000, 0.000173760000000 ] - [ -0.189156350000000, -1.415179680000000, -0.000588280000000 ] - [ -0.000462340000000, -0.001064090000000, -0.859787570000000 ]- # 21 (Cl) - [ -1.558003190000000, -0.005451960000000, 0.001683270000000 ] - [ 0.003497570000000, -0.799946720000000, -0.001282250000000 ] - [ 0.001205020000000, -0.001050650000000, -0.799215650000000 ]- # 22 (Cl) - [ -0.985645360000000, 0.104269710000000, -0.138805870000000 ] - [ 0.084094770000000, -0.938083760000000, 0.266965420000000 ] - [ -0.203003430000000, 0.281839520000000, -1.303740350000000 ]- # 23 (Cl) - [ -0.969703300000000, 0.176055170000000, 0.000173760000000 ] - [ 0.189156350000000, -1.415179680000000, 0.000588280000000 ] - [ -0.000462340000000, 0.001064090000000, -0.859787570000000 ]- # 24 (Cl) - [ -1.558003190000000, 0.005451960000000, 0.001683270000000 ] - [ -0.003497570000000, -0.799946720000000, 0.001282250000000 ] - [ 0.001205020000000, 0.001050650000000, -0.799215650000000 ]- # 25 (Cl) - [ -0.969703300000000, -0.176055170000000, -0.000173760000000 ] - [ -0.189156350000000, -1.415179680000000, 0.000588280000000 ] - [ 0.000462340000000, 0.001064090000000, -0.859787570000000 ]- # 26 (Cl) - [ -0.985645360000000, -0.104269710000000, -0.138805870000000 ] - [ -0.084094770000000, -0.938083760000000, -0.266965420000000 ] - [ -0.203003430000000, -0.281839520000000, -1.303740350000000 ]- # 27 (Cl) - [ -0.986947600000000, -0.104582110000000, 0.139593780000000 ] - [ -0.084056410000000, -0.937124320000000, 0.265505900000000 ] - [ 0.203736260000000, 0.280977000000000, -1.303409730000000 ]- # 28 (Cl) - [ -0.986947600000000, 0.104582110000000, -0.139593780000000 ] - [ 0.084056410000000, -0.937124320000000, 0.265505900000000 ] - [ -0.203736260000000, 0.280977000000000, -1.303409730000000 ]dielectric_constant: - [ 2.689201830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.588265330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.655786210000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0137189900000000, 0.0018725200000000, 0.0000941400000000 ] - 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