# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/48baecad-3f92-4c12-b352-626fa9e099d6/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 Zn2AsHO5 / Pnnm (58) / materials id 721702](https://mdr.nims.go.jp/datasets/cc335142-941e-4dd1-8edc-8d5aea8567ad) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.303658349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.497173240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.073009290000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.747564740000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.752435260000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.252435260000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247564740000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.136192510000000, 0.135305370000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.863807490000000, 0.864694630000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.636192510000000, 0.364694630000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.363807490000000, 0.635305370000000, 0.000000000000000 ] mass: 65.380000 - symbol: As # 9 coordinates: [ 0.250001580000000, 0.254489510000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.749998420000000, 0.745510490000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.750001580000000, 0.245510490000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.249998420000000, 0.754489510000000, 0.500000000000000 ] mass: 74.921600 - symbol: H # 13 coordinates: [ 0.215732880000000, 0.419881210000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.784267120000000, 0.580118790000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.715732880000000, 0.080118790000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.284267120000000, 0.919881210000000, 0.000000000000000 ] mass: 1.007940 - symbol: O # 17 coordinates: [ 0.071291330000000, 0.353432400000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.928708670000000, 0.646567600000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.571291330000000, 0.146567600000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.428708670000000, 0.853432400000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.108236370000000, 0.371551120000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.891763630000000, 0.628448880000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.608236370000000, 0.128448880000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.391763630000000, 0.871551120000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.395533540000000, 0.394526590000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.604466460000000, 0.605473410000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.895533540000000, 0.105473410000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.104466460000000, 0.894526590000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.270408610000000, 0.134172760000000, 0.776930270000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.729591390000000, 0.865827240000000, 0.776930270000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.770408610000000, 0.365827240000000, 0.723069730000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.229591390000000, 0.634172760000000, 0.723069730000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.729591390000000, 0.865827240000000, 0.223069730000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.270408610000000, 0.134172760000000, 0.223069730000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.229591390000000, 0.634172760000000, 0.276930270000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.770408610000000, 0.365827240000000, 0.276930270000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.120428846882892, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117686196545052, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164663011737300 ] # c*unit_cell: lattice: - [ 8.303658349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.497173240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.073009290000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.747564740000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.752435260000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.252435260000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247564740000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.136192510000000, 0.135305370000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.863807490000000, 0.864694630000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.636192510000000, 0.364694630000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.363807490000000, 0.635305370000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.250001580000000, 0.254489510000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.749998420000000, 0.745510490000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.750001580000000, 0.245510490000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.249998420000000, 0.754489510000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.215732880000000, 0.419881210000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.784267120000000, 0.580118790000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.715732880000000, 0.080118790000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.284267120000000, 0.919881210000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.071291330000000, 0.353432400000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.928708670000000, 0.646567600000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.571291330000000, 0.146567600000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.428708670000000, 0.853432400000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.108236370000000, 0.371551120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.891763630000000, 0.628448880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.608236370000000, 0.128448880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.391763630000000, 0.871551120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.395533540000000, 0.394526590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.604466460000000, 0.605473410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.895533540000000, 0.105473410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.104466460000000, 0.894526590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.270408610000000, 0.134172760000000, 0.776930270000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.729591390000000, 0.865827240000000, 0.776930270000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.770408610000000, 0.365827240000000, 0.723069730000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.229591390000000, 0.634172760000000, 0.723069730000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.729591390000000, 0.865827240000000, 0.223069730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.270408610000000, 0.134172760000000, 0.223069730000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.229591390000000, 0.634172760000000, 0.276930270000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.770408610000000, 0.365827240000000, 0.276930270000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 16.607316699999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.497173240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.146018580000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.373782370000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.373782370000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.873782370000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.873782370000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.376217630000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.376217630000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.876217630000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.876217630000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.126217630000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.126217630000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.626217630000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.626217630000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.123782370000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.123782370000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.623782370000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.623782370000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.068096255000000, 0.135305370000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.568096255000000, 0.135305370000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.068096255000000, 0.135305370000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.568096255000000, 0.135305370000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.431903745000000, 0.864694630000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.931903745000000, 0.864694630000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.431903745000000, 0.864694630000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.931903745000000, 0.864694630000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.318096255000000, 0.364694630000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.818096255000000, 0.364694630000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.318096255000000, 0.364694630000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.818096255000000, 0.364694630000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.181903745000000, 0.635305370000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.681903745000000, 0.635305370000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.181903745000000, 0.635305370000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.681903745000000, 0.635305370000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: As # 33 coordinates: [ 0.125000790000000, 0.254489510000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 33 - 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