# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9718cb3a-78c4-49b4-a3f3-ed62de118fb2/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 SrCaI4 / P2_1/c (14) / materials id 755980](https://mdr.nims.go.jp/datasets/a38f47ae-01eb-4d72-98e0-d741d75f7ad8) ## 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:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.185543839999999, 0.000000000000000, -0.046848360000000 ] # a - [ 0.000000000000000, 7.784108570000000, 0.000000000000000 ] # b - [ -7.067543300000000, 0.000000000000000, 18.368695729999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.179538530000000, 0.750141390000000, 0.179617820000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.820461470000000, 0.250141390000000, 0.320382180000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.179538530000000, 0.749858610000000, 0.679617820000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.820461470000000, 0.249858610000000, 0.820382180000000 ] mass: 87.620000 - symbol: Ca # 5 coordinates: [ 0.435508600000000, 0.750111790000000, 0.435769400000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.435508600000000, 0.749888210000000, 0.935769400000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.564491400000000, 0.250111790000000, 0.064230600000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.564491400000000, 0.249888210000000, 0.564230600000000 ] mass: 40.078000 - symbol: I # 9 coordinates: [ 0.439230910000000, 0.098976850000000, 0.686622330000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.306608380000000, 0.573789240000000, 0.552996360000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.693391620000000, 0.073789240000000, 0.947003640000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.200442110000000, 0.074081000000000, 0.447166080000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.560769090000000, 0.598976850000000, 0.813377670000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.934879620000000, 0.099917040000000, 0.186661670000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.065120380000000, 0.599917040000000, 0.313338330000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.799557890000000, 0.574081000000000, 0.052833920000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.200442110000000, 0.425919000000000, 0.947166080000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.934879620000000, 0.400082960000000, 0.686661670000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.065120380000000, 0.900082960000000, 0.813338330000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.439230910000000, 0.401023150000000, 0.186622330000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.799557890000000, 0.925919000000000, 0.552833920000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.306608380000000, 0.926210760000000, 0.052996360000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.693391620000000, 0.426210760000000, 0.447003640000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.560769090000000, 0.901023150000000, 0.313377670000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.139518301387154, 0.000000000000000, 0.053681091498823 ] # a* - [ 0.000000000000000, 0.128466861813054, 0.000000000000000 ] # b* - [ 0.000355833843951, 0.000000000000000, 0.054577357360349 ] # c*unit_cell: lattice: - [ 7.185543840000000, 0.000000000000000, -0.046848360000000 ] # a - [ 0.000000000000000, 7.784108570000000, 0.000000000000000 ] # b - [ -7.067543300000000, 0.000000000000000, 18.368695729999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.179538530000000, 0.750141390000000, 0.179617820000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.820461470000000, 0.250141390000000, 0.320382180000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.179538530000000, 0.749858610000000, 0.679617820000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.820461470000000, 0.249858610000000, 0.820382180000000 ] mass: 87.620000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.435508600000000, 0.750111790000000, 0.435769400000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.435508600000000, 0.749888210000000, 0.935769400000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.564491400000000, 0.250111790000000, 0.064230600000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.564491400000000, 0.249888210000000, 0.564230600000000 ] mass: 40.078000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.439230910000000, 0.098976850000000, 0.686622330000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.306608380000000, 0.573789240000000, 0.552996360000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.693391620000000, 0.073789240000000, 0.947003640000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.200442110000000, 0.074081000000000, 0.447166080000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.560769090000000, 0.598976850000000, 0.813377670000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.934879620000000, 0.099917040000000, 0.186661670000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.065120380000000, 0.599917040000000, 0.313338330000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.799557890000000, 0.574081000000000, 0.052833920000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.200442110000000, 0.425919000000000, 0.947166080000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.934879620000000, 0.400082960000000, 0.686661670000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.065120380000000, 0.900082960000000, 0.813338330000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.439230910000000, 0.401023150000000, 0.186622330000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.799557890000000, 0.925919000000000, 0.552833920000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.306608380000000, 0.926210760000000, 0.052996360000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.693391620000000, 0.426210760000000, 0.447003640000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.560769090000000, 0.901023150000000, 0.313377670000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 21.556631520000000, 0.000000000000000, -0.140545080000000 ] # a - [ 0.000000000000000, 15.568217140000000, 0.000000000000000 ] # b - [ -7.067543300000000, 0.000000000000000, 18.368695729999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.059846176666667, 0.375070695000000, 0.179617820000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.393179510000000, 0.375070695000000, 0.179617820000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.726512843333333, 0.375070695000000, 0.179617820000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.059846176666667, 0.875070695000000, 0.179617820000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.393179510000000, 0.875070695000000, 0.179617820000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.726512843333333, 0.875070695000000, 0.179617820000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.273487156666667, 0.125070695000000, 0.320382180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.606820490000000, 0.125070695000000, 0.320382180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.940153823333333, 0.125070695000000, 0.320382180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.273487156666667, 0.625070695000000, 0.320382180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 11 coordinates: [ 0.606820490000000, 0.625070695000000, 0.320382180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.940153823333333, 0.625070695000000, 0.320382180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 13 coordinates: [ 0.059846176666667, 0.374929305000000, 0.679617820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.393179510000000, 0.374929305000000, 0.679617820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.726512843333333, 0.374929305000000, 0.679617820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.059846176666667, 0.874929305000000, 0.679617820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.393179510000000, 0.874929305000000, 0.679617820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 18 coordinates: [ 0.726512843333333, 0.874929305000000, 0.679617820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 19 coordinates: [ 0.273487156666667, 0.124929305000000, 0.820382180000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.606820490000000, 0.124929305000000, 0.820382180000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.940153823333333, 0.124929305000000, 0.820382180000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 22 coordinates: [ 0.273487156666667, 0.624929305000000, 0.820382180000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 23 coordinates: [ 0.606820490000000, 0.624929305000000, 0.820382180000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 24 coordinates: [ 0.940153823333333, 0.624929305000000, 0.820382180000000 ] mass: 87.620000 reduced_to: 19 - symbol: Ca # 25 coordinates: [ 0.145169533333333, 0.375055895000000, 0.435769400000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.478502866666667, 0.375055895000000, 0.435769400000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.811836200000000, 0.375055895000000, 0.435769400000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.145169533333333, 0.875055895000000, 0.435769400000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.478502866666667, 0.875055895000000, 0.435769400000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 30 coordinates: [ 0.811836200000000, 0.875055895000000, 0.435769400000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 31 coordinates: [ 0.145169533333333, 0.374944105000000, 0.935769400000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 32 coordinates: [ 0.478502866666667, 0.374944105000000, 0.935769400000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 33 coordinates: [ 0.811836200000000, 0.374944105000000, 0.935769400000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 34 coordinates: [ 0.145169533333333, 0.874944105000000, 0.935769400000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 35 coordinates: [ 0.478502866666667, 0.874944105000000, 0.935769400000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 36 coordinates: [ 0.811836200000000, 0.874944105000000, 0.935769400000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 37 coordinates: [ 0.188163800000000, 0.125055895000000, 0.064230600000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.521497133333333, 0.125055895000000, 0.064230600000000 ] mass: 40.078000 reduced_to: 37 - 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symbol: I # 129 coordinates: [ 0.768869460000000, 0.463105380000000, 0.052996360000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 130 coordinates: [ 0.102202793333333, 0.963105380000000, 0.052996360000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 131 coordinates: [ 0.435536126666667, 0.963105380000000, 0.052996360000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 132 coordinates: [ 0.768869460000000, 0.963105380000000, 0.052996360000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 133 coordinates: [ 0.231130540000000, 0.213105380000000, 0.447003640000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 134 coordinates: [ 0.564463873333333, 0.213105380000000, 0.447003640000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 135 coordinates: [ 0.897797206666667, 0.213105380000000, 0.447003640000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 136 coordinates: [ 0.231130540000000, 0.713105380000000, 0.447003640000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 137 coordinates: [ 0.564463873333333, 0.713105380000000, 0.447003640000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 138 coordinates: [ 0.897797206666667, 0.713105380000000, 0.447003640000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 139 coordinates: [ 0.186923030000000, 0.450511575000000, 0.313377670000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 140 coordinates: [ 0.520256363333333, 0.450511575000000, 0.313377670000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 141 coordinates: [ 0.853589696666667, 0.450511575000000, 0.313377670000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 142 coordinates: [ 0.186923030000000, 0.950511575000000, 0.313377670000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 143 coordinates: [ 0.520256363333333, 0.950511575000000, 0.313377670000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 144 coordinates: [ 0.853589696666667, 0.950511575000000, 0.313377670000000 ] mass: 126.904470 reduced_to: 139born_effective_charge:- # 1 (Sr) - [ 2.481978100000000, -0.154562840000000, -0.001212190000000 ] - [ -0.040222520000000, 2.520854310000000, 0.002153900000000 ] - [ 0.000741690000000, 0.004007590000000, 2.656074500000000 ]- # 2 (Sr) - [ 2.481978100000000, 0.154562840000000, -0.001212190000000 ] - [ 0.040222520000000, 2.520854310000000, -0.002153900000000 ] - [ 0.000741690000000, -0.004007590000000, 2.656074500000000 ]- # 3 (Sr) - [ 2.481978100000000, 0.154562840000000, -0.001212190000000 ] - [ 0.040222520000000, 2.520854310000000, -0.002153900000000 ] - [ 0.000741690000000, -0.004007590000000, 2.656074500000000 ]- # 4 (Sr) - [ 2.481978100000000, -0.154562840000000, -0.001212190000000 ] - [ -0.040222520000000, 2.520854310000000, 0.002153900000000 ] - [ 0.000741690000000, 0.004007590000000, 2.656074500000000 ]- # 5 (Ca) - [ 2.137262370000000, -0.000150440000000, 0.000122730000000 ] - [ 0.013469390000000, 2.457138200000000, -0.001179790000000 ] - [ 0.000639280000000, -0.001615520000000, 2.408880990000000 ]- # 6 (Ca) - [ 2.137262370000000, 0.000150440000000, 0.000122730000000 ] - [ -0.013469390000000, 2.457138200000000, 0.001179790000000 ] - [ 0.000639280000000, 0.001615520000000, 2.408880990000000 ]- # 7 (Ca) - [ 2.137262370000000, 0.000150440000000, 0.000122730000000 ] - [ -0.013469390000000, 2.457138200000000, 0.001179790000000 ] - [ 0.000639280000000, 0.001615520000000, 2.408880990000000 ]- # 8 (Ca) - [ 2.137262370000000, -0.000150440000000, 0.000122730000000 ] - [ 0.013469390000000, 2.457138200000000, -0.001179790000000 ] - [ 0.000639280000000, -0.001615520000000, 2.408880990000000 ]- # 9 (I) - [ -1.153168640000000, -0.637385410000000, -0.012148120000000 ] - [ -0.633293610000000, -1.226923210000000, -0.010235370000000 ] - [ 0.001795530000000, 0.011437310000000, -1.310020720000000 ]- # 10 (I) - [ -1.149992730000000, 0.336133600000000, 0.572283650000000 ] - [ 0.325704860000000, -1.263315440000000, 0.041913140000000 ] - [ 0.543053590000000, 0.026031180000000, -1.234364250000000 ]- # 11 (I) - [ -1.149992730000000, -0.336133600000000, 0.572283650000000 ] - [ -0.325704860000000, -1.263315440000000, -0.041913140000000 ] - [ 0.543053590000000, -0.026031180000000, -1.234364250000000 ]- # 12 (I) - [ -1.164663720000000, 0.335406670000000, -0.570845910000000 ] - [ 0.323759130000000, -1.262446830000000, -0.045737400000000 ] - [ -0.543982360000000, -0.030546110000000, -1.207657790000000 ]- # 13 (I) - [ -1.153168640000000, 0.637385410000000, -0.012148120000000 ] - [ 0.633293610000000, -1.226923210000000, 0.010235370000000 ] - [ 0.001795530000000, -0.011437310000000, -1.310020720000000 ]- # 14 (I) - [ -1.151415370000000, 0.636835770000000, 0.011799830000000 ] - [ 0.631177050000000, -1.225307020000000, -0.018003360000000 ] - [ -0.002247720000000, 0.002847860000000, -1.312912720000000 ]- # 15 (I) - [ -1.151415370000000, -0.636835770000000, 0.011799830000000 ] - [ -0.631177050000000, -1.225307020000000, 0.018003360000000 ] - [ -0.002247720000000, -0.002847860000000, -1.312912720000000 ]- # 16 (I) - [ -1.164663720000000, -0.335406670000000, -0.570845910000000 ] - [ -0.323759130000000, -1.262446830000000, 0.045737400000000 ] - [ -0.543982360000000, 0.030546110000000, -1.207657790000000 ]- # 17 (I) - [ -1.164663720000000, -0.335406670000000, -0.570845910000000 ] - [ -0.323759130000000, -1.262446830000000, 0.045737400000000 ] - [ -0.543982360000000, 0.030546110000000, -1.207657790000000 ]- # 18 (I) - [ -1.151415370000000, -0.636835770000000, 0.011799830000000 ] - [ -0.631177050000000, -1.225307020000000, 0.018003360000000 ] - [ -0.002247720000000, -0.002847860000000, -1.312912720000000 ]- # 19 (I) - [ -1.151415370000000, 0.636835770000000, 0.011799830000000 ] - [ 0.631177050000000, -1.225307020000000, -0.018003360000000 ] - [ -0.002247720000000, 0.002847860000000, -1.312912720000000 ]- # 20 (I) - [ -1.153168640000000, 0.637385410000000, -0.012148120000000 ] - [ 0.633293610000000, -1.226923210000000, 0.010235370000000 ] - [ 0.001795530000000, -0.011437310000000, -1.310020720000000 ]- # 21 (I) - [ -1.164663720000000, 0.335406670000000, -0.570845910000000 ] - [ 0.323759130000000, -1.262446830000000, -0.045737400000000 ] - [ -0.543982360000000, -0.030546110000000, -1.207657790000000 ]- # 22 (I) - 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