# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eae87ae7-32bf-4a76-94fc-7d3bcb2c782c/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 Sr4Cl6O / P6_3mc (186) / materials id 23321](https://mdr.nims.go.jp/datasets/caa91a66-fd56-4f3d-92af-d2cf021e1c92) ## 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: - [ 9.404135110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.702067560000000, 8.144219910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.148485960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499164750000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999164750000000 ] mass: 15.999400 - symbol: Cl # 3 coordinates: [ 0.858159460000000, 0.716318940000000, 0.786516540000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.141840540000000, 0.283681060000000, 0.286516540000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.716318940000000, 0.858159460000000, 0.286516540000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.858159460000000, 0.141840540000000, 0.786516540000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.533181130000000, 0.466818870000000, 0.107551890000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.066362250000000, 0.533181130000000, 0.607551890000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.466818870000000, 0.933637750000000, 0.607551890000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.533181130000000, 0.066362250000000, 0.107551890000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.933637750000000, 0.466818870000000, 0.107551890000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.466818870000000, 0.533181130000000, 0.607551890000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.141840540000000, 0.858159460000000, 0.286516540000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.283681060000000, 0.141840540000000, 0.786516540000000 ] mass: 35.453000 - symbol: Sr # 15 coordinates: [ 0.196505730000000, 0.393011460000000, 0.894338280000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.803494270000000, 0.606988540000000, 0.394338280000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.393011460000000, 0.196505730000000, 0.394338280000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.196505730000000, 0.803494270000000, 0.894338280000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.606988540000000, 0.803494270000000, 0.894338280000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.803494270000000, 0.196505730000000, 0.394338280000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.327065110000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.827065110000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.106336200863027, 0.061393234227105, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122786468323643, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139889762055293 ] # c*unit_cell: lattice: - [ 9.404135110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.702067560000000, 8.144219910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.148485960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499164750000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999164750000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.858159460000000, 0.716318940000000, 0.786516540000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.141840540000000, 0.283681060000000, 0.286516540000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.716318940000000, 0.858159460000000, 0.286516540000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.858159460000000, 0.141840540000000, 0.786516540000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.533181130000000, 0.466818870000000, 0.107551890000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.066362250000000, 0.533181130000000, 0.607551890000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.466818870000000, 0.933637750000000, 0.607551890000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.533181130000000, 0.066362250000000, 0.107551890000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.933637750000000, 0.466818870000000, 0.107551890000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.466818870000000, 0.533181130000000, 0.607551890000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.141840540000000, 0.858159460000000, 0.286516540000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.283681060000000, 0.141840540000000, 0.786516540000000 ] mass: 35.453000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.196505730000000, 0.393011460000000, 0.894338280000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.803494270000000, 0.606988540000000, 0.394338280000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.393011460000000, 0.196505730000000, 0.394338280000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.196505730000000, 0.803494270000000, 0.894338280000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.606988540000000, 0.803494270000000, 0.894338280000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.803494270000000, 0.196505730000000, 0.394338280000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.327065110000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.827065110000000 ] mass: 87.620000 reduced_to: 22supercell: lattice: - [ 9.404135110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.702067560000000, 8.144219910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.296971920000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249582375000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749582375000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499582375000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999582375000000 ] mass: 15.999400 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.858159460000000, 0.716318940000000, 0.393258270000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.858159460000000, 0.716318940000000, 0.893258270000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.141840540000000, 0.283681060000000, 0.143258270000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.141840540000000, 0.283681060000000, 0.643258270000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.716318940000000, 0.858159460000000, 0.143258270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.716318940000000, 0.858159460000000, 0.643258270000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.858159460000000, 0.141840540000000, 0.393258270000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.858159460000000, 0.141840540000000, 0.893258270000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 13 coordinates: [ 0.533181130000000, 0.466818870000000, 0.053775945000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.533181130000000, 0.466818870000000, 0.553775945000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.066362250000000, 0.533181130000000, 0.303775945000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.066362250000000, 0.533181130000000, 0.803775945000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.466818870000000, 0.933637750000000, 0.303775945000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.466818870000000, 0.933637750000000, 0.803775945000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.533181130000000, 0.066362250000000, 0.053775945000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.533181130000000, 0.066362250000000, 0.553775945000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.933637750000000, 0.466818870000000, 0.053775945000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.933637750000000, 0.466818870000000, 0.553775945000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.466818870000000, 0.533181130000000, 0.303775945000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.466818870000000, 0.533181130000000, 0.803775945000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.141840540000000, 0.858159460000000, 0.143258270000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.141840540000000, 0.858159460000000, 0.643258270000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.283681060000000, 0.141840540000000, 0.393258270000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.283681060000000, 0.141840540000000, 0.893258270000000 ] mass: 35.453000 reduced_to: 27 - symbol: Sr # 29 coordinates: [ 0.196505730000000, 0.393011460000000, 0.447169140000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.196505730000000, 0.393011460000000, 0.947169140000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.803494270000000, 0.606988540000000, 0.197169140000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.803494270000000, 0.606988540000000, 0.697169140000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 33 coordinates: [ 0.393011460000000, 0.196505730000000, 0.197169140000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.393011460000000, 0.196505730000000, 0.697169140000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.196505730000000, 0.803494270000000, 0.447169140000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.196505730000000, 0.803494270000000, 0.947169140000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 37 coordinates: [ 0.606988540000000, 0.803494270000000, 0.447169140000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.606988540000000, 0.803494270000000, 0.947169140000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.803494270000000, 0.196505730000000, 0.197169140000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.803494270000000, 0.196505730000000, 0.697169140000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.163532555000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663532555000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.413532555000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.913532555000000 ] mass: 87.620000 reduced_to: 43born_effective_charge:- # 1 (O) - [ -2.345263960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.345263960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.415309810000000 ]- # 2 (O) - [ -2.345263960000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.345263960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.415309810000000 ]- # 3 (Cl) - [ -1.513786310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.008187050000000, -0.119995840000000 ] - [ -0.000000000000000, -0.113286360000000, -1.160282780000000 ]- # 4 (Cl) - [ -1.513786310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.008187050000000, 0.119995840000000 ] - [ 0.000000000000000, 0.113286360000000, -1.160282780000000 ]- # 5 (Cl) - [ -1.134586865000000, 0.218930901525225, -0.103919445841009 ] - [ 0.218930901769388, -1.387386495000000, -0.059997920063800 ] - [ -0.098108865612652, -0.056643179939768, -1.160282780000000 ]- # 6 (Cl) - [ -1.134586865000000, -0.218930901990831, -0.103919445841009 ] - [ -0.218930901303782, -1.387386495000000, 0.059997919936201 ] - [ -0.098108865612652, 0.056643180060232, -1.160282780000000 ]- # 7 (Cl) - [ -1.241830480000000, 0.085686670000000, -0.042085080000000 ] - [ 0.085686670000000, -1.142888040000000, 0.024297830000000 ] - [ -0.042493880000000, 0.024533850000000, -1.392142710000000 ]- # 8 (Cl) - [ -1.241830482985694, -0.085686668362878, -0.042085078069853 ] - [ -0.085686668189539, -1.142888037014306, -0.024297833394787 ] - [ -0.042493877319298, -0.024533854590935, -1.392142710000000 ]- # 9 (Cl) - [ -1.093416817014306, -0.000000001858242, -0.000000001930147 ] - [ -0.000000001589340, -1.291301702985694, 0.048595663394787 ] - [ -0.000000002680702, 0.049067704590935, -1.392142710000000 ]- # 10 (Cl) - [ -1.093416817014306, -0.000000001858242, 0.000000001930147 ] - [ -0.000000001589340, -1.291301702985694, -0.048595663394787 ] - [ 0.000000002680702, -0.049067704590935, -1.392142710000000 ]- # 11 (Cl) - [ -1.241830482985694, -0.085686668362878, 0.042085078069853 ] - [ -0.085686668189539, -1.142888037014306, 0.024297833394787 ] - [ 0.042493877319298, 0.024533854590935, -1.392142710000000 ]- # 12 (Cl) - [ -1.241830480000000, 0.085686670000000, 0.042085080000000 ] - [ 0.085686670000000, -1.142888040000000, -0.024297830000000 ] - [ 0.042493880000000, -0.024533850000000, -1.392142710000000 ]- # 13 (Cl) - [ -1.134586865000000, -0.218930901990831, 0.103919445841009 ] - [ -0.218930901303782, -1.387386495000000, -0.059997919936201 ] - [ 0.098108865612652, -0.056643180060232, -1.160282780000000 ]- # 14 (Cl) - [ -1.134586865000000, 0.218930901525225, 0.103919445841009 ] - [ 0.218930901769388, -1.387386495000000, 0.059997920063800 ] - [ 0.098108865612652, 0.056643179939768, -1.160282780000000 ]- # 15 (Sr) - [ 2.509028920000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.455178640000000, 0.149949440000000 ] - [ 0.000000000000000, 0.130267180000000, 2.408870400000000 ]- # 16 (Sr) - [ 2.509028920000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.455178640000000, -0.149949440000000 ] - [ -0.000000000000000, -0.130267180000000, 2.408870400000000 ]- # 17 (Sr) - [ 2.468641210000000, -0.023317855227450, 0.129860024388925 ] - [ -0.023317855253455, 2.495566350000000, 0.074974720079725 ] - [ 0.112814687102306, 0.065133589930739, 2.408870400000000 ]- # 18 (Sr) - [ 2.468641210000000, 0.023317855277040, 0.129860024388925 ] - [ 0.023317855203864, 2.495566350000000, -0.074974719920275 ] - [ 0.112814687102306, -0.065133590069261, 2.408870400000000 ]- # 19 (Sr) - [ 2.468641210000000, -0.023317855227450, -0.129860024388925 ] - [ -0.023317855253455, 2.495566350000000, -0.074974720079725 ] - [ -0.112814687102306, -0.065133589930739, 2.408870400000000 ]- # 20 (Sr) - [ 2.468641210000000, 0.023317855277040, -0.129860024388925 ] - [ 0.023317855203864, 2.495566350000000, 0.074974719920275 ] - [ -0.112814687102306, 0.065133590069261, 2.408870400000000 ]- # 21 (Sr) - [ 2.258990440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.258990440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.845975070000000 ]- # 22 (Sr) - [ 2.258990440000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.258990440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.845975070000000 ]dielectric_constant: - [ 3.178132610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.178132610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.218687220000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0818701900000000, 0.0008455600000000, 0.0000159900000000 ] - 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[ 0.0265620000000000, 0.0109001800000000, 0.0061661500000000 ] - [ 0.0014156400000000, 0.0006999200000000, -0.0004631100000000 ] - [ 0.0019614400000000, -0.0030019400000000, -0.0013671600000000 ] - [ 0.0014149400000000, -0.0016416600000000, -0.0008574500000000 ] - [ -0.0006184500000000, 0.0015127800000000, 0.0001727300000000 ] - [ -0.0011603200000000, 0.0001530700000000, -0.0003220600000000 ] - [ 0.0252198400000000, -0.0102310600000000, -0.0079226600000000 ] - [ -0.0011573900000000, 0.0007852000000000, -0.0007154900000000 ] - [ -0.0013685600000000, -0.0000083100000000, 0.0029439300000000 ] - [ -0.0001062000000000, -0.0000009200000000, 0.0029486900000000 ] - [ 0.0078656500000000, -0.0000120700000000, 0.0029003300000000 ] - [ 0.0012681500000000, -0.0000001200000000, 0.0029464300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0834182100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029149300000000 ] - 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