# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/770e6b67-8b17-44a0-af5a-5b15bdc39855/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 Tl6Si2O7 / P-3 (147) / materials id 27228](https://mdr.nims.go.jp/datasets/df16b616-b863-42c2-9cd6-8e2d12db9a37) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.607734750000001, -0.000000060000000, 0.000000000000000 ] # a - [ -4.803867330000000, 8.320542400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.940484940000000 ] # c points: - symbol: O # 1 coordinates: [ 0.404519300000000, 0.854285370000000, 0.889266140000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.145714630000000, 0.550233930000000, 0.889266140000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.449766070000000, 0.595480700000000, 0.889266140000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.550233930000000, 0.404519300000000, 0.110733860000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624473710000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375526290000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.454439370000000, 0.601051390000000, 0.359416090000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.146612030000000, 0.545560630000000, 0.359416090000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.398948610000000, 0.853387970000000, 0.359416090000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.545560630000000, 0.398948610000000, 0.640583910000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.853387970000000, 0.454439370000000, 0.640583910000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.601051390000000, 0.146612030000000, 0.640583910000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.595480700000000, 0.145714630000000, 0.110733860000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.854285370000000, 0.449766070000000, 0.110733860000000 ] mass: 15.999400 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166094490000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.415307440000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584692560000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833905510000000 ] mass: 28.085500 - symbol: Tl # 19 coordinates: [ 0.685970160000000, 0.035563600000000, 0.367991290000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.349593450000000, 0.314029840000000, 0.367991290000000 ] mass: 204.383300 - symbol: Tl # 21 coordinates: [ 0.964436400000000, 0.650406550000000, 0.367991290000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.314029840000000, 0.964436400000000, 0.632008710000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.650406550000000, 0.685970160000000, 0.632008710000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.035563600000000, 0.349593450000000, 0.632008710000000 ] mass: 204.383300 - symbol: Tl # 25 coordinates: [ 0.695589740000000, 0.049832670000000, 0.880002850000000 ] mass: 204.383300 - symbol: Tl # 26 coordinates: [ 0.354242930000000, 0.304410260000000, 0.880002850000000 ] mass: 204.383300 - symbol: Tl # 27 coordinates: [ 0.950167330000000, 0.645757070000000, 0.880002850000000 ] mass: 204.383300 - symbol: Tl # 28 coordinates: [ 0.304410260000000, 0.950167330000000, 0.119997150000000 ] mass: 204.383300 - symbol: Tl # 29 coordinates: [ 0.645757070000000, 0.695589740000000, 0.119997150000000 ] mass: 204.383300 - symbol: Tl # 30 coordinates: [ 0.049832670000000, 0.354242930000000, 0.119997150000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.104082807199224, 0.060092235948349, 0.000000000000000 ] # a* - [ 0.000000000750548, 0.120184473022520, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.125936892715774 ] # c*unit_cell: lattice: - [ 9.607734750000001, -0.000000060000000, 0.000000000000000 ] # a - [ -4.803867330000000, 8.320542400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.940484940000000 ] # c points: - symbol: O # 1 coordinates: [ 0.404519300000000, 0.854285370000000, 0.889266140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.145714630000000, 0.550233930000000, 0.889266140000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.449766070000000, 0.595480700000000, 0.889266140000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.550233930000000, 0.404519300000000, 0.110733860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624473710000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375526290000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.454439370000000, 0.601051390000000, 0.359416090000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.146612030000000, 0.545560630000000, 0.359416090000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.398948610000000, 0.853387970000000, 0.359416090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.545560630000000, 0.398948610000000, 0.640583910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.853387970000000, 0.454439370000000, 0.640583910000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.601051390000000, 0.146612030000000, 0.640583910000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.595480700000000, 0.145714630000000, 0.110733860000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.854285370000000, 0.449766070000000, 0.110733860000000 ] mass: 15.999400 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166094490000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.415307440000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584692560000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833905510000000 ] mass: 28.085500 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.685970160000000, 0.035563600000000, 0.367991290000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.349593450000000, 0.314029840000000, 0.367991290000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.964436400000000, 0.650406550000000, 0.367991290000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.314029840000000, 0.964436400000000, 0.632008710000000 ] mass: 204.383300 reduced_to: 22 - symbol: Tl # 23 coordinates: [ 0.650406550000000, 0.685970160000000, 0.632008710000000 ] mass: 204.383300 reduced_to: 23 - symbol: Tl # 24 coordinates: [ 0.035563600000000, 0.349593450000000, 0.632008710000000 ] mass: 204.383300 reduced_to: 24 - symbol: Tl # 25 coordinates: [ 0.695589740000000, 0.049832670000000, 0.880002850000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.354242930000000, 0.304410260000000, 0.880002850000000 ] mass: 204.383300 reduced_to: 26 - symbol: Tl # 27 coordinates: [ 0.950167330000000, 0.645757070000000, 0.880002850000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 28 coordinates: [ 0.304410260000000, 0.950167330000000, 0.119997150000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 29 coordinates: [ 0.645757070000000, 0.695589740000000, 0.119997150000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 30 coordinates: [ 0.049832670000000, 0.354242930000000, 0.119997150000000 ] mass: 204.383300 reduced_to: 30supercell: lattice: - [ 9.607734750000001, -0.000000060000000, 0.000000000000000 ] # a - [ -4.803867330000000, 8.320542400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.880969880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.404519300000000, 0.854285370000000, 0.444633070000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.404519300000000, 0.854285370000000, 0.944633070000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.145714630000000, 0.550233930000000, 0.444633070000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.145714630000000, 0.550233930000000, 0.944633070000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.449766070000000, 0.595480700000000, 0.444633070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.449766070000000, 0.595480700000000, 0.944633070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.550233930000000, 0.404519300000000, 0.055366930000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.550233930000000, 0.404519300000000, 0.555366930000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312236855000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812236855000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.187763145000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687763145000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.454439370000000, 0.601051390000000, 0.179708045000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.454439370000000, 0.601051390000000, 0.679708045000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.146612030000000, 0.545560630000000, 0.179708045000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.146612030000000, 0.545560630000000, 0.679708045000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.398948610000000, 0.853387970000000, 0.179708045000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.398948610000000, 0.853387970000000, 0.679708045000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.545560630000000, 0.398948610000000, 0.320291955000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.545560630000000, 0.398948610000000, 0.820291955000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.853387970000000, 0.454439370000000, 0.320291955000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.853387970000000, 0.454439370000000, 0.820291955000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.601051390000000, 0.146612030000000, 0.320291955000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.601051390000000, 0.146612030000000, 0.820291955000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.595480700000000, 0.145714630000000, 0.055366930000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.595480700000000, 0.145714630000000, 0.555366930000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.854285370000000, 0.449766070000000, 0.055366930000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.854285370000000, 0.449766070000000, 0.555366930000000 ] mass: 15.999400 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083047245000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583047245000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.207653720000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.707653720000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.292346280000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.792346280000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416952755000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916952755000000 ] mass: 28.085500 reduced_to: 35 - symbol: Tl # 37 coordinates: [ 0.685970160000000, 0.035563600000000, 0.183995645000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 38 coordinates: [ 0.685970160000000, 0.035563600000000, 0.683995645000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 39 coordinates: [ 0.349593450000000, 0.314029840000000, 0.183995645000000 ] mass: 204.383300 reduced_to: 39 - symbol: Tl # 40 coordinates: [ 0.349593450000000, 0.314029840000000, 0.683995645000000 ] mass: 204.383300 reduced_to: 39 - symbol: Tl # 41 coordinates: [ 0.964436400000000, 0.650406550000000, 0.183995645000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 42 coordinates: [ 0.964436400000000, 0.650406550000000, 0.683995645000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 43 coordinates: [ 0.314029840000000, 0.964436400000000, 0.316004355000000 ] mass: 204.383300 reduced_to: 43 - symbol: Tl # 44 coordinates: [ 0.314029840000000, 0.964436400000000, 0.816004355000000 ] mass: 204.383300 reduced_to: 43 - symbol: Tl # 45 coordinates: [ 0.650406550000000, 0.685970160000000, 0.316004355000000 ] mass: 204.383300 reduced_to: 45 - symbol: Tl # 46 coordinates: [ 0.650406550000000, 0.685970160000000, 0.816004355000000 ] mass: 204.383300 reduced_to: 45 - symbol: Tl # 47 coordinates: [ 0.035563600000000, 0.349593450000000, 0.316004355000000 ] mass: 204.383300 reduced_to: 47 - symbol: Tl # 48 coordinates: [ 0.035563600000000, 0.349593450000000, 0.816004355000000 ] mass: 204.383300 reduced_to: 47 - symbol: Tl # 49 coordinates: [ 0.695589740000000, 0.049832670000000, 0.440001425000000 ] mass: 204.383300 reduced_to: 49 - symbol: Tl # 50 coordinates: [ 0.695589740000000, 0.049832670000000, 0.940001425000000 ] mass: 204.383300 reduced_to: 49 - symbol: Tl # 51 coordinates: [ 0.354242930000000, 0.304410260000000, 0.440001425000000 ] mass: 204.383300 reduced_to: 51 - symbol: Tl # 52 coordinates: [ 0.354242930000000, 0.304410260000000, 0.940001425000000 ] mass: 204.383300 reduced_to: 51 - symbol: Tl # 53 coordinates: [ 0.950167330000000, 0.645757070000000, 0.440001425000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 54 coordinates: [ 0.950167330000000, 0.645757070000000, 0.940001425000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 55 coordinates: [ 0.304410260000000, 0.950167330000000, 0.059998575000000 ] mass: 204.383300 reduced_to: 55 - symbol: Tl # 56 coordinates: [ 0.304410260000000, 0.950167330000000, 0.559998575000000 ] mass: 204.383300 reduced_to: 55 - symbol: Tl # 57 coordinates: [ 0.645757070000000, 0.695589740000000, 0.059998575000000 ] mass: 204.383300 reduced_to: 57 - symbol: Tl # 58 coordinates: [ 0.645757070000000, 0.695589740000000, 0.559998575000000 ] mass: 204.383300 reduced_to: 57 - symbol: Tl # 59 coordinates: [ 0.049832670000000, 0.354242930000000, 0.059998575000000 ] mass: 204.383300 reduced_to: 59 - symbol: Tl # 60 coordinates: [ 0.049832670000000, 0.354242930000000, 0.559998575000000 ] mass: 204.383300 reduced_to: 59born_effective_charge:- # 1 (O) - [ -2.278882750000000, -0.042110630000000, 0.112270900000000 ] - [ 0.006711970000000, -2.814774560000000, -0.306813460000000 ] - [ 0.152592720000000, -0.351988540000000, -1.988143260000000 ]- # 2 (O) - [ -2.696129676869985, -0.247609595310236, 0.209572800781786 ] - [ -0.198786995826779, -2.397527633130016, 0.250636181685079 ] - [ 0.228534657235703, 0.308143441755930, -1.988143260000000 ]- # 3 (O) - [ -2.665473538068744, 0.216486325973882, -0.321843700781786 ] - [ 0.265308925098399, -2.428183771931256, 0.056177278314921 ] - [ -0.381127377235703, 0.043845098244070, -1.988143260000000 ]- # 4 (O) - [ -2.665473538068744, 0.216486325973882, -0.321843700781786 ] - [ 0.265308925098399, -2.428183771931256, 0.056177278314921 ] - [ -0.381127377235703, 0.043845098244070, -1.988143260000000 ]- # 5 (O) - [ -1.817737440000000, -0.159792520000000, 0.000000000000000 ] - [ 0.159792520000000, -1.817737440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.645974090000000 ]- # 6 (O) - [ -1.817737440000000, -0.159792520000000, 0.000000000000000 ] - [ 0.159792520000000, -1.817737440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.645974090000000 ]- # 7 (O) - [ -2.589733560000000, 0.185707380000000, 0.357450360000000 ] - [ 0.329401420000000, -2.455526790000000, -0.055422450000000 ] - [ 0.407547060000000, -0.028365790000000, -2.057320080000000 ]- # 8 (O) - [ -2.712127135693791, -0.258737456283649, -0.226722429920186 ] - [ -0.115043416095587, -2.333133214306209, -0.281849867255232 ] - [ -0.228339024432259, -0.338763212333101, -2.057320080000000 ]- # 9 (O) - [ -2.266029829125873, -0.142510984321542, -0.130727930079814 ] - [ 0.001183056510251, -2.779230520874127, 0.337272317255232 ] - [ -0.179208035567741, 0.367129002333101, -2.057320080000000 ]- # 10 (O) - [ -2.589733560000000, 0.185707380000000, 0.357450360000000 ] - [ 0.329401420000000, -2.455526790000000, -0.055422450000000 ] - [ 0.407547060000000, -0.028365790000000, -2.057320080000000 ]- # 11 (O) - [ -2.712127135693791, -0.258737456283649, -0.226722429920186 ] - [ -0.115043416095587, -2.333133214306209, -0.281849867255232 ] - [ -0.228339024432259, -0.338763212333101, -2.057320080000000 ]- # 12 (O) - [ -2.266029829125873, -0.142510984321542, -0.130727930079814 ] - [ 0.001183056510251, -2.779230520874127, 0.337272317255232 ] - [ -0.179208035567741, 0.367129002333101, -2.057320080000000 ]- # 13 (O) - [ -2.278882750000000, -0.042110630000000, 0.112270900000000 ] - [ 0.006711970000000, -2.814774560000000, -0.306813460000000 ] - [ 0.152592720000000, -0.351988540000000, -1.988143260000000 ]- # 14 (O) - [ -2.696129676869985, -0.247609595310236, 0.209572800781786 ] - [ -0.198786995826779, -2.397527633130016, 0.250636181685079 ] - [ 0.228534657235703, 0.308143441755930, -1.988143260000000 ]- # 15 (Si) - [ 3.791391480000001, 0.199510410000000, 0.000000000000000 ] - [ -0.199510410000000, 3.791391480000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.677737210000000 ]- # 16 (Si) - 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