# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4fe03b0-86eb-49f0-9f73-09915b5e292f/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 NaSiBO4 / P2_1/c (14) / materials id 558181](https://mdr.nims.go.jp/datasets/c106b5a2-52c9-4e67-b26e-71df5200de7f) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.005179710000000, 0.000000020000000, 0.002298620000000 ] # a - [ 0.000000030000000, 7.727564780000000, -0.000000020000000 ] # b - 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symbol: O # 56 coordinates: [ 0.067172890000000, 0.754465640000000, 0.513445120000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.624188590000000, 0.004134250000000, 0.113305780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.744710370000000, 0.774190960000000, 0.679595830000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.211134890000000, 0.328686340000000, 0.449023520000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.394993130000000, 0.830043990000000, 0.343524750000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.454023300000000, 0.753261100000000, 0.212911230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.898051080000000, 0.997380770000000, 0.567482870000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.545976700000000, 0.246738900000000, 0.787088770000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.136267220000000, 0.769860510000000, 0.693582800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.863732760000000, 0.269860510000000, 0.806417200000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.255289630000000, 0.225809040000000, 0.320404170000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.273316160000000, 0.008010680000000, 0.201586410000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.726683840000000, 0.991989320000000, 0.798413590000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.889137600000000, 0.279978730000000, 0.623317540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.809409790000000, 0.666991090000000, 0.854591530000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.255289620000000, 0.274190950000000, 0.820404170000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.788865110000000, 0.671313660000000, 0.550976480000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.932827110000000, 0.245534360000000, 0.486554880000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.530528580000000, 0.250904300000000, 0.979324730000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.809409770000000, 0.833008910000000, 0.354591530000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.744710380000000, 0.725809050000000, 0.179595830000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.067172890000000, 0.745534360000000, 0.013445120000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.454023310000000, 0.746738910000000, 0.712911230000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.605006870000000, 0.169956010000000, 0.656475250000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.530528590000000, 0.249095710000000, 0.479324740000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.190590210000000, 0.333008910000000, 0.145408470000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.863732780000000, 0.230139490000000, 0.306417200000000 ] mass: 15.999400 reduced_to: 82 - 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