# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f8efed5-d54d-4592-be92-ba7c4d1665ab/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 BaZn2Si2O7 / Cmcm (63) / materials id 560441](https://mdr.nims.go.jp/datasets/213059df-9ace-41eb-bae6-d77fd888cd1f) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.477953335000000, -3.956954025000000, 0.000000000000000 ] # a - [ 6.477953335000000, 3.956954025000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.596579020000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.225710770000000, 0.774289230000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.774289230000000, 0.225710770000000, 0.750000000000000 ] mass: 137.327000 - symbol: Zn # 3 coordinates: [ 0.724341520000000, 0.724341520000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.275658480000000, 0.275658480000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.724341520000000, 0.724341520000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.275658480000000, 0.275658480000000, 0.500000000000000 ] mass: 65.380000 - symbol: Si # 7 coordinates: [ 0.324207510000000, 0.914431590000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.085568410000000, 0.675792490000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.914431590000000, 0.324207510000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.675792490000000, 0.085568410000000, 0.250000000000000 ] mass: 28.085500 - symbol: O # 11 coordinates: [ 0.159158200000000, 0.226550580000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.557957530000000, 0.178752710000000, 0.041635840000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.226550580000000, 0.159158200000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.557957530000000, 0.178752710000000, 0.458364160000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.840841800000000, 0.773449420000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.119411290000000, 0.880588710000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.442042470000000, 0.821247290000000, 0.958364160000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.821247290000000, 0.442042470000000, 0.041635840000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.442042470000000, 0.821247290000000, 0.541635840000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.178752710000000, 0.557957530000000, 0.541635840000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.880588710000000, 0.119411290000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.821247290000000, 0.442042470000000, 0.458364160000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.178752710000000, 0.557957530000000, 0.958364160000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.773449420000000, 0.840841800000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.077184872156848, -0.126359820417676, 0.000000000000000 ] # a* - [ 0.077184872156848, 0.126359820417676, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151593727137676 ] # c*unit_cell: lattice: - [ 12.955906669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.913908050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.596579020000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.774289230000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.225710770000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.274289230000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.725710770000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Zn # 5 coordinates: [ 0.224341520000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.775658480000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.224341520000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.775658480000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.724341520000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 10 coordinates: [ 0.275658480000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 11 coordinates: [ 0.724341520000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 12 coordinates: [ 0.275658480000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: Si # 13 coordinates: [ 0.119319550000000, 0.795112040000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.880680450000000, 0.795112040000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.119319550000000, 0.204887960000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.880680450000000, 0.204887960000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.619319550000000, 0.295112040000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - 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symbol: O # 45 coordinates: [ 0.500000000000000, 0.619411290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 46 coordinates: [ 0.631644880000000, 0.810397590000000, 0.458364160000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 47 coordinates: [ 0.368355120000000, 0.189602410000000, 0.958364160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.807145610000000, 0.033696190000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 34supercell: lattice: - [ 12.955906669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.913908050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.193158040000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.774289230000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.774289230000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.225710770000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 3 - 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symbol: Zn # 13 coordinates: [ 0.224341520000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.224341520000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.775658480000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.775658480000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 17 coordinates: [ 0.724341520000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 18 coordinates: [ 0.724341520000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 19 coordinates: [ 0.275658480000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 20 coordinates: [ 0.275658480000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 21 coordinates: [ 0.724341520000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 22 coordinates: [ 0.724341520000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 23 coordinates: [ 0.275658480000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 24 coordinates: [ 0.275658480000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Si # 25 coordinates: [ 0.119319550000000, 0.795112040000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.119319550000000, 0.795112040000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.880680450000000, 0.795112040000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.880680450000000, 0.795112040000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.119319550000000, 0.204887960000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.119319550000000, 0.204887960000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 29 - 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