# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46b3743f-d8f1-46b1-97d0-51e6dea3c814/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 Li2Si3O7 / Pbcm (57) / materials id 555899](https://mdr.nims.go.jp/datasets/d826b112-baac-4773-91d0-d6b1d483b44e) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.996273980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.882517190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.740958209999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.854737100000000, 0.058365750000000, 0.956145640000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.145262900000000, 0.941634250000000, 0.043854360000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.854737100000000, 0.441634250000000, 0.043854360000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.854737100000000, 0.441634250000000, 0.456145640000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.145262900000000, 0.558365750000000, 0.956145640000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.854737100000000, 0.058365750000000, 0.543854360000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.145262900000000, 0.558365750000000, 0.543854360000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.145262900000000, 0.941634250000000, 0.456145640000000 ] mass: 6.941000 - symbol: Si # 9 coordinates: [ 0.646652970000000, 0.946300880000000, 0.396193520000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.848484120000000, 0.918611120000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.353347030000000, 0.446300880000000, 0.396193520000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.848484120000000, 0.581388880000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.151515880000000, 0.081388880000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.353347030000000, 0.053699120000000, 0.896193520000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.353347030000000, 0.446300880000000, 0.103806480000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.646652970000000, 0.553699120000000, 0.603806480000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.646652970000000, 0.553699120000000, 0.896193520000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.646652970000000, 0.946300880000000, 0.103806480000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.151515880000000, 0.418611120000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.353347030000000, 0.053699120000000, 0.603806480000000 ] mass: 28.085500 - symbol: O # 21 coordinates: [ 0.840684520000000, 0.046922800000000, 0.054914140000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.588782930000000, 0.618417900000000, 0.089680440000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.300293000000000, 0.013635240000000, 0.683944720000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.159315480000000, 0.953077200000000, 0.945085860000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.923040700000000, 0.901204340000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.588782930000000, 0.881582100000000, 0.589680440000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.076959300000000, 0.098795660000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.699707000000000, 0.986364760000000, 0.183944720000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.840684520000000, 0.453077200000000, 0.554914140000000 ] mass: 15.999400 - 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symbol: Li # 7 coordinates: [ 0.145262900000000, 0.558365750000000, 0.543854360000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.145262900000000, 0.941634250000000, 0.456145640000000 ] mass: 6.941000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.646652970000000, 0.946300880000000, 0.396193520000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.848484120000000, 0.918611120000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.353347030000000, 0.446300880000000, 0.396193520000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.848484120000000, 0.581388880000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.151515880000000, 0.081388880000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.353347030000000, 0.053699120000000, 0.896193520000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.353347030000000, 0.446300880000000, 0.103806480000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.646652970000000, 0.553699120000000, 0.603806480000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.646652970000000, 0.553699120000000, 0.896193520000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.646652970000000, 0.946300880000000, 0.103806480000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.151515880000000, 0.418611120000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.353347030000000, 0.053699120000000, 0.603806480000000 ] mass: 28.085500 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.840684520000000, 0.046922800000000, 0.054914140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.588782930000000, 0.618417900000000, 0.089680440000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.300293000000000, 0.013635240000000, 0.683944720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.159315480000000, 0.953077200000000, 0.945085860000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.923040700000000, 0.901204340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.588782930000000, 0.881582100000000, 0.589680440000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.076959300000000, 0.098795660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.699707000000000, 0.986364760000000, 0.183944720000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.840684520000000, 0.453077200000000, 0.554914140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.923040700000000, 0.598795660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.159315480000000, 0.546922800000000, 0.054914140000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.300293000000000, 0.486364760000000, 0.183944720000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.411217070000000, 0.381582100000000, 0.589680440000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.300293000000000, 0.486364760000000, 0.316055280000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.159315480000000, 0.546922800000000, 0.445085860000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.159315480000000, 0.953077200000000, 0.554914140000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.699707000000000, 0.986364760000000, 0.316055280000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.411217070000000, 0.381582100000000, 0.910319560000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.588782930000000, 0.881582100000000, 0.910319560000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.076959300000000, 0.401204340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.699707000000000, 0.513635240000000, 0.683944720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.588782930000000, 0.618417900000000, 0.410319560000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.699707000000000, 0.513635240000000, 0.816055280000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.840684520000000, 0.046922800000000, 0.445085860000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.300293000000000, 0.013635240000000, 0.816055280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.840684520000000, 0.453077200000000, 0.945085860000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.411217070000000, 0.118417900000000, 0.089680440000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.411217070000000, 0.118417900000000, 0.410319560000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 5.996273980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.765034379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.740958209999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.854737100000000, 0.029182875000000, 0.956145640000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.854737100000000, 0.529182875000000, 0.956145640000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.145262900000000, 0.470817125000000, 0.043854360000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.145262900000000, 0.970817125000000, 0.043854360000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.854737100000000, 0.220817125000000, 0.043854360000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.854737100000000, 0.720817125000000, 0.043854360000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.854737100000000, 0.220817125000000, 0.456145640000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.854737100000000, 0.720817125000000, 0.456145640000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.145262900000000, 0.279182875000000, 0.956145640000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.145262900000000, 0.779182875000000, 0.956145640000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.854737100000000, 0.029182875000000, 0.543854360000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.854737100000000, 0.529182875000000, 0.543854360000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.145262900000000, 0.279182875000000, 0.543854360000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.145262900000000, 0.779182875000000, 0.543854360000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.145262900000000, 0.470817125000000, 0.456145640000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.145262900000000, 0.970817125000000, 0.456145640000000 ] mass: 6.941000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.646652970000000, 0.473150440000000, 0.396193520000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.646652970000000, 0.973150440000000, 0.396193520000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.848484120000000, 0.459305560000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.848484120000000, 0.959305560000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.353347030000000, 0.223150440000000, 0.396193520000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.353347030000000, 0.723150440000000, 0.396193520000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.848484120000000, 0.290694440000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.848484120000000, 0.790694440000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.151515880000000, 0.040694440000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.151515880000000, 0.540694440000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.353347030000000, 0.026849560000000, 0.896193520000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.353347030000000, 0.526849560000000, 0.896193520000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.353347030000000, 0.223150440000000, 0.103806480000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.353347030000000, 0.723150440000000, 0.103806480000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.646652970000000, 0.276849560000000, 0.603806480000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.646652970000000, 0.776849560000000, 0.603806480000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.646652970000000, 0.276849560000000, 0.896193520000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.646652970000000, 0.776849560000000, 0.896193520000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.646652970000000, 0.473150440000000, 0.103806480000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.646652970000000, 0.973150440000000, 0.103806480000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.151515880000000, 0.209305560000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.151515880000000, 0.709305560000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.353347030000000, 0.026849560000000, 0.603806480000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.353347030000000, 0.526849560000000, 0.603806480000000 ] mass: 28.085500 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.840684520000000, 0.023461400000000, 0.054914140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.840684520000000, 0.523461400000000, 0.054914140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.588782930000000, 0.309208950000000, 0.089680440000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.588782930000000, 0.809208950000000, 0.089680440000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.300293000000000, 0.006817620000000, 0.683944720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.300293000000000, 0.506817620000000, 0.683944720000000 ] mass: 15.999400 reduced_to: 45 - 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