# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9cdd2e05-37d8-4e4f-a3f5-95b3020d5dca/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 K6Si2O7 / P2_1/c (14) / materials id 30990](https://mdr.nims.go.jp/datasets/03de41c3-664d-432d-aaac-bad4d33c7ed3) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.480665930000000, 0.000000000000000, 0.002656030000000 ] # a - [ 0.000000000000000, 8.915352070000001, 0.000000000000000 ] # b - 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symbol: K # 117 coordinates: [ 0.396570220000000, 0.236375055000000, 0.044504210000000 ] mass: 39.098300 reduced_to: 117 - symbol: K # 118 coordinates: [ 0.896570220000000, 0.236375055000000, 0.044504210000000 ] mass: 39.098300 reduced_to: 117 - symbol: K # 119 coordinates: [ 0.396570220000000, 0.736375055000000, 0.044504210000000 ] mass: 39.098300 reduced_to: 117 - symbol: K # 120 coordinates: [ 0.896570220000000, 0.736375055000000, 0.044504210000000 ] mass: 39.098300 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.184236960000000, -0.332212670000000, -0.347711220000000 ] - [ -0.328566400000000, -2.381149490000000, -1.076713400000000 ] - [ -0.379105150000000, -1.049009680000000, -2.140141020000000 ]- # 2 (O) - [ -1.507454790000000, 0.062378400000000, 0.232569810000000 ] - [ 0.035920530000000, -1.546129480000000, -0.186701650000000 ] - [ 0.308439240000000, -0.241715730000000, -2.123474500000000 ]- # 3 (O) - [ -1.507454790000000, -0.062378400000000, 0.232569810000000 ] - [ -0.035920530000000, -1.546129480000000, 0.186701650000000 ] - [ 0.308439240000000, 0.241715730000000, -2.123474500000000 ]- # 4 (O) - [ -1.507454790000000, 0.062378400000000, 0.232569810000000 ] - [ 0.035920530000000, -1.546129480000000, -0.186701650000000 ] - [ 0.308439240000000, -0.241715730000000, -2.123474500000000 ]- # 5 (O) - [ -1.184236960000000, 0.332212670000000, -0.347711220000000 ] - [ 0.328566400000000, -2.381149490000000, 1.076713400000000 ] - [ -0.379105150000000, 1.049009680000000, -2.140141020000000 ]- # 6 (O) - [ -2.275633890000000, -0.120312380000000, 0.046957200000000 ] - [ -0.159634610000000, -1.485063040000000, -0.025602630000000 ] - [ -0.030144530000000, -0.020774510000000, -1.423313700000000 ]- # 7 (O) - [ -2.275633890000000, 0.120312380000000, 0.046957200000000 ] - [ 0.159634610000000, -1.485063040000000, 0.025602630000000 ] - [ -0.030144530000000, 0.020774510000000, -1.423313700000000 ]- # 8 (O) - [ -2.275633890000000, -0.120312380000000, 0.046957200000000 ] - [ -0.159634610000000, -1.485063040000000, -0.025602630000000 ] - [ -0.030144530000000, -0.020774510000000, -1.423313700000000 ]- # 9 (O) - [ -2.275633890000000, 0.120312380000000, 0.046957200000000 ] - [ 0.159634610000000, -1.485063040000000, 0.025602630000000 ] - [ -0.030144530000000, 0.020774510000000, -1.423313700000000 ]- # 10 (O) - [ -1.700741990000000, 0.273539380000000, -0.136250510000000 ] - [ 0.349240430000000, -1.979933810000000, 0.283577120000000 ] - [ -0.111161640000000, 0.181306190000000, -1.523498720000000 ]- # 11 (O) - [ -1.700741990000000, -0.273539380000000, -0.136250510000000 ] - [ -0.349240430000000, -1.979933810000000, -0.283577120000000 ] - [ -0.111161640000000, -0.181306190000000, -1.523498720000000 ]- # 12 (O) - [ -1.700741990000000, 0.273539380000000, -0.136250510000000 ] - [ 0.349240430000000, -1.979933810000000, 0.283577120000000 ] - [ -0.111161640000000, 0.181306190000000, -1.523498720000000 ]- # 13 (O) - [ -1.700741990000000, -0.273539380000000, -0.136250510000000 ] - [ -0.349240430000000, -1.979933810000000, -0.283577120000000 ] - [ -0.111161640000000, -0.181306190000000, -1.523498720000000 ]- # 14 (O) - [ -1.507454790000000, -0.062378400000000, 0.232569810000000 ] - [ -0.035920530000000, -1.546129480000000, 0.186701650000000 ] - [ 0.308439240000000, 0.241715730000000, -2.123474500000000 ]- # 15 (Si) - [ 2.586020360000000, 0.071841080000000, 0.055502730000000 ] - [ 0.056266700000000, 2.697706750000000, 0.149526360000000 ] - [ 0.053125910000000, 0.159281270000000, 2.741948800000000 ]- # 16 (Si) - [ 2.586020360000000, -0.071841080000000, 0.055502730000000 ] - [ -0.056266700000000, 2.697706750000000, -0.149526360000000 ] - [ 0.053125910000000, -0.159281270000000, 2.741948800000000 ]- # 17 (Si) - [ 2.586020360000000, 0.071841080000000, 0.055502730000000 ] - [ 0.056266700000000, 2.697706750000000, 0.149526360000000 ] - [ 0.053125910000000, 0.159281270000000, 2.741948800000000 ]- # 18 (Si) - [ 2.586020360000000, -0.071841080000000, 0.055502730000000 ] - [ -0.056266700000000, 2.697706750000000, -0.149526360000000 ] - [ 0.053125910000000, -0.159281270000000, 2.741948800000000 ]- # 19 (K) - [ 1.088262890000000, -0.026703900000000, 0.026095230000000 ] - [ -0.032658310000000, 1.263559830000000, 0.004814160000000 ] - [ 0.022192000000000, -0.006240470000000, 1.142352720000000 ]- # 20 (K) - [ 1.088262890000000, 0.026703900000000, 0.026095230000000 ] - [ 0.032658310000000, 1.263559830000000, -0.004814160000000 ] - [ 0.022192000000000, 0.006240470000000, 1.142352720000000 ]- # 21 (K) - [ 1.088262890000000, -0.026703900000000, 0.026095230000000 ] - [ -0.032658310000000, 1.263559830000000, 0.004814160000000 ] - [ 0.022192000000000, -0.006240470000000, 1.142352720000000 ]- # 22 (K) - [ 1.234012850000000, -0.091974400000000, 0.006879300000000 ] - [ -0.090928950000000, 1.146312340000000, -0.059893270000000 ] - [ 0.033192260000000, -0.054806120000000, 1.099562740000000 ]- # 23 (K) - [ 1.234012850000000, 0.091974400000000, 0.006879300000000 ] - [ 0.090928950000000, 1.146312340000000, 0.059893270000000 ] - [ 0.033192260000000, 0.054806120000000, 1.099562740000000 ]- # 24 (K) - [ 1.234012850000000, -0.091974400000000, 0.006879300000000 ] - [ -0.090928950000000, 1.146312340000000, -0.059893270000000 ] - [ 0.033192260000000, -0.054806120000000, 1.099562740000000 ]- # 25 (K) - [ 1.234012850000000, 0.091974400000000, 0.006879300000000 ] - [ 0.090928950000000, 1.146312340000000, 0.059893270000000 ] - [ 0.033192260000000, 0.054806120000000, 1.099562740000000 ]- # 26 (K) - [ 1.167653050000000, 0.080555240000000, -0.057898150000000 ] - [ 0.098047110000000, 1.094122140000000, -0.076263010000000 ] - [ -0.086090680000000, -0.080088370000000, 1.156493180000000 ]- # 27 (K) - [ 1.167653050000000, -0.080555240000000, -0.057898150000000 ] - [ -0.098047110000000, 1.094122140000000, 0.076263010000000 ] - [ -0.086090680000000, 0.080088370000000, 1.156493180000000 ]- # 28 (K) - [ 1.167653050000000, 0.080555240000000, -0.057898150000000 ] - [ 0.098047110000000, 1.094122140000000, -0.076263010000000 ] - [ -0.086090680000000, -0.080088370000000, 1.156493180000000 ]- # 29 (K) - [ 1.167653050000000, -0.080555240000000, -0.057898150000000 ] - [ -0.098047110000000, 1.094122140000000, 0.076263010000000 ] - [ -0.086090680000000, 0.080088370000000, 1.156493180000000 ]- # 30 (K) - [ 1.088262890000000, 0.026703900000000, 0.026095230000000 ] - [ 0.032658310000000, 1.263559830000000, -0.004814160000000 ] - [ 0.022192000000000, 0.006240470000000, 1.142352720000000 ]dielectric_constant: - [ 2.574671650000000, 0.000000000000000, 0.006098880000000 ] - [ 0.000000000000000, 2.580987990000000, 0.000000000000000 ] - [ 0.006099180000000, 0.000000000000000, 2.582187870000000 ]displacements:- atom: 1 displacement: [ 0.0099999991601599, 0.0000000000000000, 0.0000040983902050 ] forces: - [ -0.0631481900000000, -0.0564306900000000, -0.0513131800000000 ] - [ 0.0008955500000000, -0.0002654300000000, 0.0000638700000000 ] - [ -0.0000351100000000, 0.0002861400000000, 0.0000965600000000 ] - [ 0.0000880800000000, 0.0002307900000000, 0.0001107500000000 ] - [ 0.0008511900000000, 0.0002091800000000, -0.0007076800000000 ] - [ 0.0007906300000000, -0.0009169600000000, 0.0008679600000000 ] - [ 0.0006196200000000, -0.0002819400000000, -0.0001355900000000 ] - 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