# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/049e768b-2adf-4d8a-9940-840fe4766210/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 RbLi7(SiO4)2 / C2/m (12) / materials id 554752](https://mdr.nims.go.jp/datasets/6a3fb0e2-7a4a-444b-a72d-f8892d84c342) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.784826295000000, -3.176046465000000, 0.003405770000000 ] # a - [ 7.784826295000000, 3.176046465000000, 0.003405770000000 ] # b - [ -0.069307970000000, 0.000000000000000, 7.735924450000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.755198010000000, 0.755198010000000, 0.529898160000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.244801990000000, 0.244801990000000, 0.470101840000000 ] mass: 85.467800 - symbol: Li # 3 coordinates: [ 0.815815000000000, 0.324138680000000, 0.633041900000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.675861320000000, 0.184185000000000, 0.366958100000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.324138680000000, 0.815815000000000, 0.633041900000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.067307870000000, 0.067307870000000, 0.290481240000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.440886970000000, 0.927292350000000, 0.135328950000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.184185000000000, 0.675861320000000, 0.366958100000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.932692130000000, 0.932692130000000, 0.709518760000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.927292350000000, 0.440886970000000, 0.135328950000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.356073570000000, 0.356073570000000, 0.134584050000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.072707650000000, 0.559113030000000, 0.864671050000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.559113030000000, 0.072707650000000, 0.864671050000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.643926430000000, 0.643926430000000, 0.865415950000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Si # 17 coordinates: [ 0.570453380000000, 0.570453380000000, 0.293623720000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.429546620000000, 0.429546620000000, 0.706376280000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.146900390000000, 0.146900390000000, 0.860483650000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.853099610000000, 0.853099610000000, 0.139516350000000 ] mass: 28.085500 - symbol: O # 21 coordinates: [ 0.128113730000000, 0.128113730000000, 0.070213420000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.182512640000000, 0.618592460000000, 0.605965290000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.051683090000000, 0.051683090000000, 0.763723380000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.533461880000000, 0.533461880000000, 0.748663670000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.585219670000000, 0.021779050000000, 0.196157930000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.383912170000000, 0.383912170000000, 0.898576230000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.948316910000000, 0.948316910000000, 0.236276620000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.871886270000000, 0.871886270000000, 0.929786580000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.978220950000000, 0.414780330000000, 0.803842070000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.381407540000000, 0.817487360000000, 0.394034710000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.616087830000000, 0.616087830000000, 0.101423770000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.817487360000000, 0.381407540000000, 0.394034710000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.618592460000000, 0.182512640000000, 0.605965290000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.414780330000000, 0.978220950000000, 0.803842070000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.021779050000000, 0.585219670000000, 0.196157930000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.466538120000000, 0.466538120000000, 0.251336330000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.064227257138502, -0.157428427294750, 0.000575427130876 ] # a* - [ 0.064227257138502, 0.157428427294750, 0.000575427130876 ] # b* - [ -0.000056552585786, 0.000000000000000, 0.129266526181636 ] # c*unit_cell: lattice: - [ 15.569652590000000, 0.000000000000000, 0.006811540000000 ] # a - [ 0.000000000000000, 6.352092930000000, 0.000000000000000 ] # b - [ -0.069307970000000, 0.000000000000000, 7.735924450000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.255198010000000, 0.500000000000000, 0.529898160000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.244801990000000, 0.000000000000000, 0.470101840000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.755198010000000, 0.000000000000000, 0.529898160000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.744801990000000, 0.500000000000000, 0.470101840000000 ] mass: 85.467800 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.069976840000000, 0.254161840000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.430023160000000, 0.754161840000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.069976840000000, 0.745838160000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.067307870000000, 0.000000000000000, 0.290481240000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.184089660000000, 0.743202690000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.430023160000000, 0.245838160000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.432692130000000, 0.500000000000000, 0.709518760000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.184089660000000, 0.256797310000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.356073570000000, 0.000000000000000, 0.134584050000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.315910340000000, 0.243202690000000, 0.864671050000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.315910340000000, 0.756797310000000, 0.864671050000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.143926430000000, 0.500000000000000, 0.865415950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.569976840000000, 0.754161840000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 20 coordinates: [ 0.930023160000000, 0.254161840000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 21 coordinates: [ 0.569976840000000, 0.245838160000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 22 coordinates: [ 0.567307870000000, 0.500000000000000, 0.290481240000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 23 coordinates: [ 0.684089660000000, 0.243202690000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 24 coordinates: [ 0.930023160000000, 0.745838160000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 25 coordinates: [ 0.932692130000000, 0.000000000000000, 0.709518760000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 27 coordinates: [ 0.684089660000000, 0.756797310000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 28 coordinates: [ 0.856073570000000, 0.500000000000000, 0.134584050000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 29 coordinates: [ 0.815910340000000, 0.743202690000000, 0.864671050000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 30 coordinates: [ 0.815910340000000, 0.256797310000000, 0.864671050000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 31 coordinates: [ 0.643926430000000, 0.000000000000000, 0.865415950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 18 - symbol: Si # 33 coordinates: [ 0.070453380000000, 0.500000000000000, 0.293623720000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.429546620000000, 0.000000000000000, 0.706376280000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.146900390000000, 0.000000000000000, 0.860483650000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.353099610000000, 0.500000000000000, 0.139516350000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.570453380000000, 0.000000000000000, 0.293623720000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.929546620000000, 0.500000000000000, 0.706376280000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 39 coordinates: [ 0.646900390000000, 0.500000000000000, 0.860483650000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 40 coordinates: [ 0.853099610000000, 0.000000000000000, 0.139516350000000 ] mass: 28.085500 reduced_to: 36 - symbol: O # 41 coordinates: [ 0.128113730000000, 0.000000000000000, 0.070213420000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.400552550000000, 0.218039910000000, 0.605965290000000 ] mass: 15.999400 reduced_to: 42 - 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symbol: O # 70 coordinates: [ 0.696500640000000, 0.281720310000000, 0.803842070000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 71 coordinates: [ 0.803499360000000, 0.781720310000000, 0.196157930000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.966538120000000, 0.500000000000000, 0.251336330000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 15.569652590000000, 0.000000000000000, 0.006811540000000 ] # a - [ 0.000000000000000, 12.704185860000001, 0.000000000000000 ] # b - [ -0.069307970000000, 0.000000000000000, 7.735924450000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.255198010000000, 0.250000000000000, 0.529898160000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.255198010000000, 0.750000000000000, 0.529898160000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.244801990000000, 0.000000000000000, 0.470101840000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.244801990000000, 0.500000000000000, 0.470101840000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 5 coordinates: [ 0.755198010000000, 0.000000000000000, 0.529898160000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.755198010000000, 0.500000000000000, 0.529898160000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.744801990000000, 0.250000000000000, 0.470101840000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 8 coordinates: [ 0.744801990000000, 0.750000000000000, 0.470101840000000 ] mass: 85.467800 reduced_to: 3 - symbol: Li # 9 coordinates: [ 0.069976840000000, 0.127080920000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.069976840000000, 0.627080920000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.430023160000000, 0.377080920000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.430023160000000, 0.877080920000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.069976840000000, 0.372919080000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.069976840000000, 0.872919080000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.067307870000000, 0.000000000000000, 0.290481240000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.067307870000000, 0.500000000000000, 0.290481240000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.184089660000000, 0.371601345000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.184089660000000, 0.871601345000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.430023160000000, 0.122919080000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.430023160000000, 0.622919080000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.432692130000000, 0.250000000000000, 0.709518760000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.432692130000000, 0.750000000000000, 0.709518760000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.184089660000000, 0.128398655000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.184089660000000, 0.628398655000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.356073570000000, 0.000000000000000, 0.134584050000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.356073570000000, 0.500000000000000, 0.134584050000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.315910340000000, 0.121601345000000, 0.864671050000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.315910340000000, 0.621601345000000, 0.864671050000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.315910340000000, 0.378398655000000, 0.864671050000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.315910340000000, 0.878398655000000, 0.864671050000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.143926430000000, 0.250000000000000, 0.865415950000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.143926430000000, 0.750000000000000, 0.865415950000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.569976840000000, 0.377080920000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 38 coordinates: [ 0.569976840000000, 0.877080920000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 39 coordinates: [ 0.930023160000000, 0.127080920000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 40 coordinates: [ 0.930023160000000, 0.627080920000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 41 coordinates: [ 0.569976840000000, 0.122919080000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 42 coordinates: [ 0.569976840000000, 0.622919080000000, 0.633041900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 43 coordinates: [ 0.567307870000000, 0.250000000000000, 0.290481240000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 44 coordinates: [ 0.567307870000000, 0.750000000000000, 0.290481240000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 45 coordinates: [ 0.684089660000000, 0.121601345000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 46 coordinates: [ 0.684089660000000, 0.621601345000000, 0.135328950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 47 coordinates: [ 0.930023160000000, 0.372919080000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 48 coordinates: [ 0.930023160000000, 0.872919080000000, 0.366958100000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 49 coordinates: [ 0.932692130000000, 0.000000000000000, 0.709518760000000 ] mass: 6.941000 reduced_to: 21 - 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