# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac968859-dc02-4430-83e2-238da37be01d/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 NdAsO4 / P2_1/c (14) / materials id 556843](https://mdr.nims.go.jp/datasets/bf4353f9-bdea-408d-adf7-b6a008d14664) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.657353430000000, 0.000000000000000, 0.000511980000000 ] # a - [ 0.000000000000000, 7.089776040000000, 0.000000000000000 ] # b - 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symbol: O # 57 coordinates: [ 0.414685625000000, 0.497407605000000, 0.754100300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.914685625000000, 0.497407605000000, 0.754100300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.414685625000000, 0.997407605000000, 0.754100300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.914685625000000, 0.997407605000000, 0.754100300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.051996985000000, 0.421873435000000, 0.607120280000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.551996985000000, 0.421873435000000, 0.607120280000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.051996985000000, 0.921873435000000, 0.607120280000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.551996985000000, 0.921873435000000, 0.607120280000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.448003015000000, 0.171873435000000, 0.892879720000000 ] mass: 15.999400 reduced_to: 65 - 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symbol: O # 75 coordinates: [ 0.324851450000000, 0.553703660000000, 0.982293050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.824851450000000, 0.553703660000000, 0.982293050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.051996985000000, 0.328126565000000, 0.107120280000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.551996985000000, 0.328126565000000, 0.107120280000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.051996985000000, 0.828126565000000, 0.107120280000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.551996985000000, 0.828126565000000, 0.107120280000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.195402965000000, 0.143777065000000, 0.114720830000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.695402965000000, 0.143777065000000, 0.114720830000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.195402965000000, 0.643777065000000, 0.114720830000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.695402965000000, 0.643777065000000, 0.114720830000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.414685625000000, 0.252592395000000, 0.254100300000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.914685625000000, 0.252592395000000, 0.254100300000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.414685625000000, 0.752592395000000, 0.254100300000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.914685625000000, 0.752592395000000, 0.254100300000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.448003015000000, 0.078126565000000, 0.392879720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.948003015000000, 0.078126565000000, 0.392879720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.448003015000000, 0.578126565000000, 0.392879720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.948003015000000, 0.578126565000000, 0.392879720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.175148550000000, 0.446296340000000, 0.017706950000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.675148550000000, 0.446296340000000, 0.017706950000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.175148550000000, 0.946296340000000, 0.017706950000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.675148550000000, 0.946296340000000, 0.017706950000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Nd) - [ 4.155082650000000, 0.350138510000000, -0.049753510000000 ] - [ -0.015650440000000, 4.198668000000000, -0.057724420000000 ] - [ -0.072011090000000, -0.160427310000000, 4.171407740000000 ]- # 2 (Nd) - [ 4.155082650000000, 0.350138510000000, -0.049753510000000 ] - [ -0.015650440000000, 4.198668000000000, -0.057724420000000 ] - [ -0.072011090000000, -0.160427310000000, 4.171407740000000 ]- # 3 (Nd) - [ 4.155082650000000, -0.350138510000000, -0.049753510000000 ] - [ 0.015650440000000, 4.198668000000000, 0.057724420000000 ] - [ -0.072011090000000, 0.160427310000000, 4.171407740000000 ]- # 4 (Nd) - [ 4.155082650000000, -0.350138510000000, -0.049753510000000 ] - [ 0.015650440000000, 4.198668000000000, 0.057724420000000 ] - [ -0.072011090000000, 0.160427310000000, 4.171407740000000 ]- # 5 (As) - [ 4.020223870000000, 0.086683030000000, -0.047269920000000 ] - [ 0.051690490000000, 3.348755920000000, -0.163998200000000 ] - [ -0.021516050000000, -0.101045670000000, 3.267445130000000 ]- # 6 (As) - [ 4.020223870000000, -0.086683030000000, -0.047269920000000 ] - [ -0.051690490000000, 3.348755920000000, 0.163998200000000 ] - [ -0.021516050000000, 0.101045670000000, 3.267445130000000 ]- # 7 (As) - [ 4.020223870000000, -0.086683030000000, -0.047269920000000 ] - [ -0.051690490000000, 3.348755920000000, 0.163998200000000 ] - [ -0.021516050000000, 0.101045670000000, 3.267445130000000 ]- # 8 (As) - [ 4.020223870000000, 0.086683030000000, -0.047269920000000 ] - [ 0.051690490000000, 3.348755920000000, -0.163998200000000 ] - [ -0.021516050000000, -0.101045670000000, 3.267445130000000 ]- # 9 (O) - 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