# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6752b35b-365f-42da-ac42-c9a1eb5e9387/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 Sr4I6O / P6_3mc (186) / materials id 29910](https://mdr.nims.go.jp/datasets/341f5665-45eb-4f51-86f0-d2fca3c5b955) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.384866369999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.192433190000000, 8.993558090000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.041519060000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.919401320000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.419401320000000 ] mass: 15.999400 - symbol: Sr # 3 coordinates: [ 0.206110550000000, 0.412221100000000, 0.512132010000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.793889450000000, 0.206110550000000, 0.012132010000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.623441850000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.587778900000000, 0.793889450000000, 0.512132010000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.206110550000000, 0.793889450000000, 0.512132010000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.412221100000000, 0.206110550000000, 0.012132010000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.793889450000000, 0.587778900000000, 0.012132010000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.123441850000000 ] mass: 87.620000 - symbol: I # 11 coordinates: [ 0.535287990000000, 0.070575970000000, 0.318574040000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.929424030000000, 0.464712010000000, 0.318574040000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.464712010000000, 0.929424030000000, 0.818574040000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.535287990000000, 0.464712010000000, 0.318574040000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.864196640000000, 0.728393290000000, 0.633906230000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.728393290000000, 0.864196640000000, 0.133906230000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.135803360000000, 0.864196640000000, 0.133906230000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.864196640000000, 0.135803360000000, 0.633906230000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.271606710000000, 0.135803360000000, 0.633906230000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.135803360000000, 0.271606710000000, 0.133906230000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.464712010000000, 0.535287990000000, 0.818574040000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.070575970000000, 0.535287990000000, 0.818574040000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.096293968970927, 0.055595348968438, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.111190697829806, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.124354614164155 ] # c*unit_cell: lattice: - [ 10.384866369999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.192433190000000, 8.993558090000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.041519060000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.919401320000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.419401320000000 ] mass: 15.999400 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.206110550000000, 0.412221100000000, 0.512132010000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.793889450000000, 0.206110550000000, 0.012132010000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.623441850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.587778900000000, 0.793889450000000, 0.512132010000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.206110550000000, 0.793889450000000, 0.512132010000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.412221100000000, 0.206110550000000, 0.012132010000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.793889450000000, 0.587778900000000, 0.012132010000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.123441850000000 ] mass: 87.620000 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.535287990000000, 0.070575970000000, 0.318574040000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.929424030000000, 0.464712010000000, 0.318574040000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.464712010000000, 0.929424030000000, 0.818574040000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.535287990000000, 0.464712010000000, 0.318574040000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.864196640000000, 0.728393290000000, 0.633906230000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.728393290000000, 0.864196640000000, 0.133906230000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.135803360000000, 0.864196640000000, 0.133906230000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.864196640000000, 0.135803360000000, 0.633906230000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.271606710000000, 0.135803360000000, 0.633906230000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.135803360000000, 0.271606710000000, 0.133906230000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.464712010000000, 0.535287990000000, 0.818574040000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.070575970000000, 0.535287990000000, 0.818574040000000 ] mass: 126.904470 reduced_to: 22supercell: lattice: - [ 10.384866369999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.192433190000000, 8.993558090000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.083038120000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.459700660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.959700660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.209700660000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.709700660000000 ] mass: 15.999400 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.206110550000000, 0.412221100000000, 0.256066005000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.206110550000000, 0.412221100000000, 0.756066005000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.793889450000000, 0.206110550000000, 0.006066005000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.793889450000000, 0.206110550000000, 0.506066005000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.311720925000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.811720925000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.587778900000000, 0.793889450000000, 0.256066005000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.587778900000000, 0.793889450000000, 0.756066005000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.206110550000000, 0.793889450000000, 0.256066005000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.206110550000000, 0.793889450000000, 0.756066005000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.412221100000000, 0.206110550000000, 0.006066005000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.412221100000000, 0.206110550000000, 0.506066005000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.793889450000000, 0.587778900000000, 0.006066005000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.793889450000000, 0.587778900000000, 0.506066005000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.061720925000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.561720925000000 ] mass: 87.620000 reduced_to: 19 - symbol: I # 21 coordinates: [ 0.535287990000000, 0.070575970000000, 0.159287020000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.535287990000000, 0.070575970000000, 0.659287020000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.929424030000000, 0.464712010000000, 0.159287020000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.929424030000000, 0.464712010000000, 0.659287020000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 25 coordinates: [ 0.464712010000000, 0.929424030000000, 0.409287020000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.464712010000000, 0.929424030000000, 0.909287020000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.535287990000000, 0.464712010000000, 0.159287020000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.535287990000000, 0.464712010000000, 0.659287020000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 29 coordinates: [ 0.864196640000000, 0.728393290000000, 0.316953115000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.864196640000000, 0.728393290000000, 0.816953115000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.728393290000000, 0.864196640000000, 0.066953115000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.728393290000000, 0.864196640000000, 0.566953115000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.135803360000000, 0.864196640000000, 0.066953115000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.135803360000000, 0.864196640000000, 0.566953115000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.864196640000000, 0.135803360000000, 0.316953115000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.864196640000000, 0.135803360000000, 0.816953115000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 37 coordinates: [ 0.271606710000000, 0.135803360000000, 0.316953115000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.271606710000000, 0.135803360000000, 0.816953115000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.135803360000000, 0.271606710000000, 0.066953115000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.135803360000000, 0.271606710000000, 0.566953115000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 41 coordinates: [ 0.464712010000000, 0.535287990000000, 0.409287020000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.464712010000000, 0.535287990000000, 0.909287020000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.070575970000000, 0.535287990000000, 0.409287020000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.070575970000000, 0.535287990000000, 0.909287020000000 ] mass: 126.904470 reduced_to: 43born_effective_charge:- # 1 (O) - [ -2.686765830000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.686765840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.700079740000000 ]- # 2 (O) - [ -2.686765837500000, -0.000000004330127, 0.000000000000000 ] - [ -0.000000004330127, -2.686765832500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.700079740000000 ]- # 3 (Sr) - [ 2.667392110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.470103720000000, -0.118945750000000 ] - [ -0.000000000000000, -0.071518320000000, 2.606296560000000 ]- # 4 (Sr) - [ 2.519425817500000, 0.085428378875526, 0.103010041156997 ] - [ 0.085428378736206, 2.618070012500000, -0.059472874942731 ] - [ 0.061936681965121, -0.035759160034434, 2.606296560000000 ]- # 5 (Sr) - [ 2.484149440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.484149440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.980442550000000 ]- # 6 (Sr) - [ 2.519425817500000, -0.085428378711002, 0.103010041156997 ] - [ -0.085428378900730, 2.618070012500000, 0.059472875057269 ] - [ 0.061936681965121, 0.035759159965566, 2.606296560000000 ]- # 7 (Sr) - [ 2.519425817500000, 0.085428378875526, -0.103010041156997 ] - [ 0.085428378736206, 2.618070012500000, 0.059472874942731 ] - [ -0.061936681965121, 0.035759160034434, 2.606296560000000 ]- # 8 (Sr) - [ 2.519425817500000, -0.085428378711002, -0.103010041156997 ] - [ -0.085428378900730, 2.618070012500000, -0.059472875057269 ] - [ -0.061936681965121, -0.035759159965566, 2.606296560000000 ]- # 9 (Sr) - [ 2.667392110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.470103720000000, 0.118945750000000 ] - [ 0.000000000000000, 0.071518320000000, 2.606296560000000 ]- # 10 (Sr) - [ 2.484149439999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.484149440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.980442550000000 ]- # 11 (I) - [ -1.042150470000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.342417640000000, 0.091092200000000 ] - [ 0.000000000000000, 0.150340070000000, -1.541755920000000 ]- # 12 (I) - [ -1.267350847500000, -0.130019498426849, -0.078888159274976 ] - [ -0.130019498715611, -1.117217262500000, -0.045546100043858 ] - [ -0.130198319845937, -0.075170034927616, -1.541755920000000 ]- # 13 (I) - [ -1.042150470000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.342417640000000, -0.091092200000000 ] - [ -0.000000000000000, -0.150340070000000, -1.541755920000000 ]- # 14 (I) - [ -1.267350847500000, 0.130019498677251, 0.078888159274976 ] - [ 0.130019498465209, -1.117217262500000, -0.045546099956142 ] - [ 0.130198319845937, -0.075170035072384, -1.541755920000000 ]- # 15 (I) - [ -1.577860170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.039989950000000, 0.164286560000000 ] - [ 0.000000000000000, 0.144948350000000, -1.157994910000000 ]- # 16 (I) - [ -1.174457505000000, 0.232904636970932, 0.142276334439368 ] - [ 0.232904637488192, -1.443392615000000, 0.082143280079099 ] - [ 0.125528953355156, 0.072474174930212, -1.157994910000000 ]- # 17 (I) - [ -1.174457505000000, -0.232904637419479, -0.142276334439368 ] - [ -0.232904637039646, -1.443392615000000, 0.082143279920901 ] - [ -0.125528953355156, 0.072474175069788, -1.157994910000000 ]- # 18 (I) - [ -1.174457505000000, -0.232904637419479, 0.142276334439368 ] - [ -0.232904637039646, -1.443392615000000, -0.082143279920901 ] - [ 0.125528953355156, -0.072474175069788, -1.157994910000000 ]- # 19 (I) - [ -1.174457505000000, 0.232904636970932, -0.142276334439368 ] - [ 0.232904637488192, -1.443392615000000, -0.082143280079099 ] - [ -0.125528953355156, -0.072474174930212, -1.157994910000000 ]- # 20 (I) - [ -1.577860170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.039989950000000, -0.164286560000000 ] - [ -0.000000000000000, -0.144948350000000, -1.157994910000000 ]- # 21 (I) - [ -1.267350847500000, 0.130019498677251, -0.078888159274976 ] - [ 0.130019498465209, -1.117217262500000, 0.045546099956142 ] - [ -0.130198319845937, 0.075170035072384, -1.541755920000000 ]- # 22 (I) - [ -1.267350847500000, -0.130019498426849, 0.078888159274976 ] - [ -0.130019498715611, -1.117217262500000, 0.045546100043858 ] - [ 0.130198319845937, 0.075170034927616, -1.541755920000000 ]dielectric_constant: - [ 4.373961620000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.373961620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.439145550000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0629080400000000, 0.0006398200000000, -0.0004854600000000 ] - 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