# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e009449c-f56f-4fc1-bd00-412458fb186e/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 Mg2SiO4 / Pnma (62) / materials id 2895](https://mdr.nims.go.jp/datasets/0995462c-07bb-441d-8ce3-833074139ad0) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.208259510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.990075210000000, 0.000000000000000 ] # b - 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symbol: Mg # 85 coordinates: [ 0.776706370000000, 0.125000000000000, 0.254249375000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 86 coordinates: [ 0.776706370000000, 0.625000000000000, 0.254249375000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 87 coordinates: [ 0.776706370000000, 0.125000000000000, 0.754249375000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 88 coordinates: [ 0.776706370000000, 0.625000000000000, 0.754249375000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 89 coordinates: [ 0.276706370000000, 0.125000000000000, 0.495750625000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 90 coordinates: [ 0.276706370000000, 0.625000000000000, 0.495750625000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 91 coordinates: [ 0.276706370000000, 0.125000000000000, 0.995750625000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 92 coordinates: [ 0.276706370000000, 0.625000000000000, 0.995750625000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 93 coordinates: [ 0.223293630000000, 0.375000000000000, 0.245750625000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 94 coordinates: [ 0.223293630000000, 0.875000000000000, 0.245750625000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 95 coordinates: [ 0.223293630000000, 0.375000000000000, 0.745750625000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 96 coordinates: [ 0.223293630000000, 0.875000000000000, 0.745750625000000 ] mass: 24.305000 reduced_to: 93 - symbol: Si # 97 coordinates: [ 0.406217900000000, 0.375000000000000, 0.463433505000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.406217900000000, 0.875000000000000, 0.463433505000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.406217900000000, 0.375000000000000, 0.963433505000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.406217900000000, 0.875000000000000, 0.963433505000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.093782100000000, 0.125000000000000, 0.213433505000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 102 coordinates: [ 0.093782100000000, 0.625000000000000, 0.213433505000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 103 coordinates: [ 0.093782100000000, 0.125000000000000, 0.713433505000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 104 coordinates: [ 0.093782100000000, 0.625000000000000, 0.713433505000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 105 coordinates: [ 0.593782100000000, 0.125000000000000, 0.036566495000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 106 coordinates: [ 0.593782100000000, 0.625000000000000, 0.036566495000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 107 coordinates: [ 0.593782100000000, 0.125000000000000, 0.536566495000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 108 coordinates: [ 0.593782100000000, 0.625000000000000, 0.536566495000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 109 coordinates: [ 0.906217900000000, 0.375000000000000, 0.286566495000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 110 coordinates: [ 0.906217900000000, 0.875000000000000, 0.286566495000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 111 coordinates: [ 0.906217900000000, 0.375000000000000, 0.786566495000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 112 coordinates: [ 0.906217900000000, 0.875000000000000, 0.786566495000000 ] mass: 28.085500 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.618242650000000, -0.217564160000000, 0.108209290000000 ] - [ -0.239902470000000, -1.956356280000000, 0.100764320000000 ] - [ 0.085593490000000, 0.033338490000000, -1.608133390000000 ]- # 2 (O) - [ -1.618242650000000, -0.217564160000000, -0.108209290000000 ] - [ -0.239902470000000, -1.956356280000000, -0.100764320000000 ] - [ -0.085593490000000, -0.033338490000000, -1.608133390000000 ]- # 3 (O) - [ -1.618242650000000, 0.217564160000000, 0.108209290000000 ] - [ 0.239902470000000, -1.956356280000000, -0.100764320000000 ] - [ 0.085593490000000, -0.033338490000000, -1.608133390000000 ]- # 4 (O) - [ -1.618242650000000, 0.217564160000000, -0.108209290000000 ] - [ 0.239902470000000, -1.956356280000000, 0.100764320000000 ] - [ -0.085593490000000, 0.033338490000000, -1.608133390000000 ]- # 5 (O) - [ -1.618242650000000, -0.217564160000000, 0.108209290000000 ] - [ -0.239902470000000, -1.956356280000000, 0.100764320000000 ] - [ 0.085593490000000, 0.033338490000000, -1.608133390000000 ]- # 6 (O) - [ -1.618242650000000, -0.217564160000000, -0.108209290000000 ] - [ -0.239902470000000, -1.956356280000000, -0.100764320000000 ] - [ -0.085593490000000, -0.033338490000000, -1.608133390000000 ]- # 7 (O) - [ -1.618242650000000, 0.217564160000000, 0.108209290000000 ] - [ 0.239902470000000, -1.956356280000000, -0.100764320000000 ] - [ 0.085593490000000, -0.033338490000000, -1.608133390000000 ]- # 8 (O) - [ -1.618242650000000, 0.217564160000000, -0.108209290000000 ] - [ 0.239902470000000, -1.956356280000000, 0.100764320000000 ] - [ -0.085593490000000, 0.033338490000000, -1.608133390000000 ]- # 9 (O) - [ -2.005837630000000, 0.000000000000000, 0.124355150000000 ] - [ 0.000000000000000, -1.558459550000000, 0.000000000000000 ] - [ 0.071460880000000, 0.000000000000000, -1.642116690000000 ]- # 10 (O) - [ -2.005837630000000, 0.000000000000000, -0.124355150000000 ] - [ 0.000000000000000, -1.558459550000000, 0.000000000000000 ] - [ -0.071460880000000, 0.000000000000000, -1.642116690000000 ]- # 11 (O) - [ -2.005837630000000, 0.000000000000000, 0.124355150000000 ] - [ 0.000000000000000, -1.558459550000000, 0.000000000000000 ] - [ 0.071460880000000, 0.000000000000000, -1.642116690000000 ]- # 12 (O) - [ -2.005837630000000, 0.000000000000000, -0.124355150000000 ] - [ 0.000000000000000, -1.558459550000000, 0.000000000000000 ] - [ -0.071460880000000, 0.000000000000000, -1.642116690000000 ]- # 13 (O) - [ -1.414115230000000, 0.000000000000000, -0.004497380000000 ] - [ 0.000000000000000, -1.499756860000000, 0.000000000000000 ] - [ -0.008089330000000, 0.000000000000000, -2.387198330000000 ]- # 14 (O) - [ -1.414115230000000, 0.000000000000000, 0.004497380000000 ] - [ 0.000000000000000, -1.499756860000000, 0.000000000000000 ] - [ 0.008089330000000, 0.000000000000000, -2.387198330000000 ]- # 15 (O) - [ -1.414115230000000, 0.000000000000000, -0.004497380000000 ] - [ 0.000000000000000, -1.499756860000000, 0.000000000000000 ] - [ -0.008089330000000, 0.000000000000000, -2.387198330000000 ]- # 16 (O) - [ -1.414115230000000, 0.000000000000000, 0.004497380000000 ] - [ 0.000000000000000, -1.499756860000000, 0.000000000000000 ] - [ 0.008089330000000, 0.000000000000000, -2.387198330000000 ]- # 17 (Mg) - [ 1.745416040000000, 0.274152990000000, 0.089200950000000 ] - [ 0.242568300000000, 1.996222260000000, 0.149890350000000 ] - [ -0.002264050000000, -0.007345700000000, 2.224992780000000 ]- # 18 (Mg) - [ 1.745416040000000, 0.274152990000000, -0.089200950000000 ] - [ 0.242568300000000, 1.996222260000000, -0.149890350000000 ] - [ 0.002264050000000, 0.007345700000000, 2.224992780000000 ]- # 19 (Mg) - [ 1.745416040000000, -0.274152990000000, 0.089200950000000 ] - [ -0.242568300000000, 1.996222260000000, -0.149890350000000 ] - [ -0.002264050000000, 0.007345700000000, 2.224992780000000 ]- # 20 (Mg) - [ 1.745416040000000, -0.274152990000000, -0.089200950000000 ] - [ -0.242568300000000, 1.996222260000000, 0.149890350000000 ] - [ 0.002264050000000, -0.007345700000000, 2.224992780000000 ]- # 21 (Mg) - [ 2.323001510000000, 0.000000000000000, -0.083555590000000 ] - [ 0.000000000000000, 2.085501940000000, 0.000000000000000 ] - [ 0.018384090000000, 0.000000000000000, 1.969597720000000 ]- # 22 (Mg) - [ 2.323001510000000, 0.000000000000000, 0.083555590000000 ] - [ 0.000000000000000, 2.085501940000000, 0.000000000000000 ] - [ -0.018384090000000, 0.000000000000000, 1.969597720000000 ]- # 23 (Mg) - [ 2.323001510000000, 0.000000000000000, -0.083555590000000 ] - [ 0.000000000000000, 2.085501940000000, 0.000000000000000 ] - [ 0.018384090000000, 0.000000000000000, 1.969597720000000 ]- # 24 (Mg) - [ 2.323001510000000, 0.000000000000000, 0.083555590000000 ] - [ 0.000000000000000, 2.085501940000000, 0.000000000000000 ] - [ -0.018384090000000, 0.000000000000000, 1.969597720000000 ]- # 25 (Si) - [ 2.588020610000000, 0.000000000000000, 0.024932140000000 ] - [ 0.000000000000000, 2.889204770000000, 0.000000000000000 ] - [ 0.005220540000000, 0.000000000000000, 3.050991310000000 ]- # 26 (Si) - [ 2.588020610000000, 0.000000000000000, -0.024932140000000 ] - [ 0.000000000000000, 2.889204770000000, 0.000000000000000 ] - [ -0.005220540000000, 0.000000000000000, 3.050991310000000 ]- # 27 (Si) - [ 2.588020610000000, 0.000000000000000, 0.024932140000000 ] - [ 0.000000000000000, 2.889204770000000, 0.000000000000000 ] - [ 0.005220540000000, 0.000000000000000, 3.050991310000000 ]- # 28 (Si) - [ 2.588020610000000, 0.000000000000000, -0.024932140000000 ] - [ 0.000000000000000, 2.889204770000000, 0.000000000000000 ] - [ -0.005220540000000, 0.000000000000000, 3.050991310000000 ]dielectric_constant: - [ 2.846430240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.907493960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.968017260000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1339785400000000, -0.0947804100000000, 0.0287278900000000 ] - 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