# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05045b1a-345a-4e42-a894-116ca0f1e664/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 LiAl(SiO3)2 / P2_1/c (14) / materials id 542874](https://mdr.nims.go.jp/datasets/b8bfaacc-fcf7-4d69-92e1-6681ec2dcb38) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.095980320000001, 0.000000000000000, -0.019989780000000 ] # a - [ 0.000000000000000, 8.445320430000001, 0.000000000000000 ] # b - [ -1.135581750000000, 0.000000000000000, 5.032908120000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250199810000000, 0.344638380000000, 0.025166080000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.749800190000000, 0.844638380000000, 0.474833920000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.749800190000000, 0.655361620000000, 0.974833920000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.250199810000000, 0.155361620000000, 0.525166080000000 ] mass: 26.981539 - symbol: Li # 5 coordinates: [ 0.252786580000000, 0.985212440000000, 0.022279710000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.747213420000000, 0.485212440000000, 0.477720290000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.747213420000000, 0.014787560000000, 0.977720290000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.252786580000000, 0.514787560000000, 0.522279710000000 ] mass: 6.941000 - symbol: Si # 9 coordinates: [ 0.046636770000000, 0.656925250000000, 0.773699670000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.953363230000000, 0.156925250000000, 0.726300330000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.953363230000000, 0.343074750000000, 0.226300330000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.046636770000000, 0.843074750000000, 0.273699670000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.549329250000000, 0.157871950000000, 0.313553370000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.450670750000000, 0.657871950000000, 0.186446630000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.450670750000000, 0.842128050000000, 0.686446630000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.549329250000000, 0.342128050000000, 0.813553370000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.860554400000000, 0.669948930000000, 0.698168930000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.139445600000000, 0.169948930000000, 0.801831070000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.139445600000000, 0.330051070000000, 0.301831070000000 ] mass: 15.999400 - 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symbol: O # 40 coordinates: [ 0.609145370000000, 0.213047600000000, 0.623073310000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.109993213426431, 0.000000000000000, 0.024817914973363 ] # a* - [ 0.000000000000000, 0.118408769482297, 0.000000000000000 ] # b* - [ 0.000436872695758, 0.000000000000000, 0.198790854274601 ] # c*unit_cell: lattice: - [ 9.095980320000001, 0.000000000000000, -0.019989780000000 ] # a - [ 0.000000000000000, 8.445320430000001, 0.000000000000000 ] # b - [ -1.135581750000000, 0.000000000000000, 5.032908120000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250199810000000, 0.344638380000000, 0.025166080000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.749800190000000, 0.844638380000000, 0.474833920000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.749800190000000, 0.655361620000000, 0.974833920000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.250199810000000, 0.155361620000000, 0.525166080000000 ] mass: 26.981539 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.252786580000000, 0.985212440000000, 0.022279710000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.747213420000000, 0.485212440000000, 0.477720290000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.747213420000000, 0.014787560000000, 0.977720290000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.252786580000000, 0.514787560000000, 0.522279710000000 ] mass: 6.941000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.046636770000000, 0.656925250000000, 0.773699670000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.953363230000000, 0.156925250000000, 0.726300330000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.953363230000000, 0.343074750000000, 0.226300330000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.046636770000000, 0.843074750000000, 0.273699670000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.549329250000000, 0.157871950000000, 0.313553370000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.450670750000000, 0.657871950000000, 0.186446630000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.450670750000000, 0.842128050000000, 0.686446630000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.549329250000000, 0.342128050000000, 0.813553370000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.860554400000000, 0.669948930000000, 0.698168930000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.139445600000000, 0.169948930000000, 0.801831070000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.139445600000000, 0.330051070000000, 0.301831070000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.860554400000000, 0.830051070000000, 0.198168930000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.116968530000000, 0.483741310000000, 0.829394810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.883031470000000, 0.983741310000000, 0.670605190000000 ] mass: 15.999400 reduced_to: 22 - 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symbol: O # 32 coordinates: [ 0.362780720000000, 0.330346930000000, 0.747316640000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.623082200000000, 0.990104900000000, 0.271054000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.376917800000000, 0.490104900000000, 0.228946000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.376917800000000, 0.009895100000000, 0.728946000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.623082200000000, 0.509895100000000, 0.771054000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.609145370000000, 0.286952400000000, 0.123073310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.390854630000000, 0.786952400000000, 0.376926690000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.390854630000000, 0.713047600000000, 0.876926690000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.609145370000000, 0.213047600000000, 0.623073310000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 9.095980320000001, 0.000000000000000, -0.019989780000000 ] # a - [ 0.000000000000000, 8.445320430000001, 0.000000000000000 ] # b - [ -2.271163500000000, 0.000000000000000, 10.065816240000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250199810000000, 0.344638380000000, 0.012583040000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.250199810000000, 0.344638380000000, 0.512583040000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.749800190000000, 0.844638380000000, 0.237416960000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.749800190000000, 0.844638380000000, 0.737416960000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.749800190000000, 0.655361620000000, 0.487416960000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.749800190000000, 0.655361620000000, 0.987416960000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.250199810000000, 0.155361620000000, 0.262583040000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.250199810000000, 0.155361620000000, 0.762583040000000 ] mass: 26.981539 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.252786580000000, 0.985212440000000, 0.011139855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.252786580000000, 0.985212440000000, 0.511139855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.747213420000000, 0.485212440000000, 0.238860145000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.747213420000000, 0.485212440000000, 0.738860145000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.747213420000000, 0.014787560000000, 0.488860145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.747213420000000, 0.014787560000000, 0.988860145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.252786580000000, 0.514787560000000, 0.261139855000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.252786580000000, 0.514787560000000, 0.761139855000000 ] mass: 6.941000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.046636770000000, 0.656925250000000, 0.386849835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.046636770000000, 0.656925250000000, 0.886849835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.953363230000000, 0.156925250000000, 0.363150165000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.953363230000000, 0.156925250000000, 0.863150165000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.953363230000000, 0.343074750000000, 0.113150165000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.953363230000000, 0.343074750000000, 0.613150165000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.046636770000000, 0.843074750000000, 0.136849835000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.046636770000000, 0.843074750000000, 0.636849835000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.549329250000000, 0.157871950000000, 0.156776685000000 ] mass: 28.085500 reduced_to: 25 - 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