# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e1f845b8-1b56-4c88-b1e6-3cc3427cf6e1/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 Y2BeO4 / Pnma (62) / materials id 5905](https://mdr.nims.go.jp/datasets/5d4abffb-3077-4fa6-b7b6-69e3f5eb3fd9) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.349862800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.513942080000000, 0.000000000000000 ] # b - 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symbol: O # 40 coordinates: [ 0.750897620000000, 0.083333333333333, 0.980953710000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.750897620000000, 0.416666666666667, 0.980953710000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.750897620000000, 0.750000000000000, 0.980953710000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.250897620000000, 0.083333333333333, 0.519046290000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.250897620000000, 0.416666666666667, 0.519046290000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.250897620000000, 0.750000000000000, 0.519046290000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.749102380000000, 0.250000000000000, 0.480953710000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.749102380000000, 0.583333333333333, 0.480953710000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.749102380000000, 0.916666666666667, 0.480953710000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.984602350000000, 0.250000000000000, 0.114052290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.984602350000000, 0.583333333333333, 0.114052290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.984602350000000, 0.916666666666667, 0.114052290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.015397650000000, 0.083333333333333, 0.885947710000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.015397650000000, 0.416666666666667, 0.885947710000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.015397650000000, 0.750000000000000, 0.885947710000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.515397650000000, 0.083333333333333, 0.614052290000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.515397650000000, 0.416666666666667, 0.614052290000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.515397650000000, 0.750000000000000, 0.614052290000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.484602350000000, 0.250000000000000, 0.385947710000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.484602350000000, 0.583333333333333, 0.385947710000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.484602350000000, 0.916666666666667, 0.385947710000000 ] mass: 15.999400 reduced_to: 58 - symbol: Y # 61 coordinates: [ 0.615795810000000, 0.083333333333333, 0.409992450000000 ] mass: 88.905850 reduced_to: 61 - symbol: Y # 62 coordinates: [ 0.615795810000000, 0.416666666666667, 0.409992450000000 ] mass: 88.905850 reduced_to: 61 - symbol: Y # 63 coordinates: [ 0.615795810000000, 0.750000000000000, 0.409992450000000 ] mass: 88.905850 reduced_to: 61 - symbol: Y # 64 coordinates: [ 0.384204190000000, 0.250000000000000, 0.590007550000000 ] mass: 88.905850 reduced_to: 64 - symbol: Y # 65 coordinates: [ 0.384204190000000, 0.583333333333333, 0.590007550000000 ] mass: 88.905850 reduced_to: 64 - symbol: Y # 66 coordinates: [ 0.384204190000000, 0.916666666666667, 0.590007550000000 ] mass: 88.905850 reduced_to: 64 - symbol: Y # 67 coordinates: [ 0.884204190000000, 0.250000000000000, 0.909992450000000 ] mass: 88.905850 reduced_to: 67 - symbol: Y # 68 coordinates: [ 0.884204190000000, 0.583333333333333, 0.909992450000000 ] mass: 88.905850 reduced_to: 67 - symbol: Y # 69 coordinates: [ 0.884204190000000, 0.916666666666667, 0.909992450000000 ] mass: 88.905850 reduced_to: 67 - symbol: Y # 70 coordinates: [ 0.115795810000000, 0.083333333333333, 0.090007550000000 ] mass: 88.905850 reduced_to: 70 - symbol: Y # 71 coordinates: [ 0.115795810000000, 0.416666666666667, 0.090007550000000 ] mass: 88.905850 reduced_to: 70 - symbol: Y # 72 coordinates: [ 0.115795810000000, 0.750000000000000, 0.090007550000000 ] mass: 88.905850 reduced_to: 70 - symbol: Y # 73 coordinates: [ 0.590414790000000, 0.083333333333333, 0.822595690000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 74 coordinates: [ 0.590414790000000, 0.416666666666667, 0.822595690000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 75 coordinates: [ 0.590414790000000, 0.750000000000000, 0.822595690000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 76 coordinates: [ 0.409585210000000, 0.250000000000000, 0.177404310000000 ] mass: 88.905850 reduced_to: 76 - symbol: Y # 77 coordinates: [ 0.409585210000000, 0.583333333333333, 0.177404310000000 ] mass: 88.905850 reduced_to: 76 - symbol: Y # 78 coordinates: [ 0.409585210000000, 0.916666666666667, 0.177404310000000 ] mass: 88.905850 reduced_to: 76 - symbol: Y # 79 coordinates: [ 0.909585210000000, 0.250000000000000, 0.322595690000000 ] mass: 88.905850 reduced_to: 79 - symbol: Y # 80 coordinates: [ 0.909585210000000, 0.583333333333333, 0.322595690000000 ] mass: 88.905850 reduced_to: 79 - symbol: Y # 81 coordinates: [ 0.909585210000000, 0.916666666666667, 0.322595690000000 ] mass: 88.905850 reduced_to: 79 - symbol: Y # 82 coordinates: [ 0.090414790000000, 0.083333333333333, 0.677404310000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 83 coordinates: [ 0.090414790000000, 0.416666666666667, 0.677404310000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 84 coordinates: [ 0.090414790000000, 0.750000000000000, 0.677404310000000 ] mass: 88.905850 reduced_to: 82born_effective_charge:- # 1 (Be) - [ 2.102692060000000, 0.000000000000000, -0.153801070000000 ] - [ 0.000000000000000, 0.732314620000000, 0.000000000000000 ] - [ -0.181206650000000, 0.000000000000000, 2.226900260000000 ]- # 2 (Be) - [ 2.102692060000000, 0.000000000000000, -0.153801070000000 ] - [ 0.000000000000000, 0.732314620000000, 0.000000000000000 ] - [ -0.181206650000000, 0.000000000000000, 2.226900260000000 ]- # 3 (Be) - [ 2.102692060000000, 0.000000000000000, 0.153801070000000 ] - [ 0.000000000000000, 0.732314620000000, 0.000000000000000 ] - [ 0.181206650000000, 0.000000000000000, 2.226900260000000 ]- # 4 (Be) - [ 2.102692060000000, 0.000000000000000, 0.153801070000000 ] - [ 0.000000000000000, 0.732314620000000, 0.000000000000000 ] - [ 0.181206650000000, 0.000000000000000, 2.226900260000000 ]- # 5 (O) - [ -2.543618970000000, 0.000000000000000, 0.162628970000000 ] - [ 0.000000000000000, -2.175749430000000, 0.000000000000000 ] - [ 0.184339120000000, 0.000000000000000, -1.920149830000000 ]- # 6 (O) - [ -2.543618970000000, 0.000000000000000, 0.162628970000000 ] - [ 0.000000000000000, -2.175749430000000, 0.000000000000000 ] - [ 0.184339120000000, 0.000000000000000, -1.920149830000000 ]- # 7 (O) - [ -2.543618970000000, 0.000000000000000, -0.162628970000000 ] - [ 0.000000000000000, -2.175749430000000, 0.000000000000000 ] - [ -0.184339120000000, 0.000000000000000, -1.920149830000000 ]- # 8 (O) - [ -2.543618970000000, 0.000000000000000, -0.162628970000000 ] - [ 0.000000000000000, -2.175749430000000, 0.000000000000000 ] - [ -0.184339120000000, 0.000000000000000, -1.920149830000000 ]- # 9 (O) - [ -2.455500230000000, 0.000000000000000, 0.070100000000000 ] - [ 0.000000000000000, -2.105994670000000, 0.000000000000000 ] - [ -0.023244290000000, 0.000000000000000, -2.041043450000000 ]- # 10 (O) - [ -2.455500230000000, 0.000000000000000, 0.070100000000000 ] - [ 0.000000000000000, -2.105994670000000, 0.000000000000000 ] - [ -0.023244290000000, 0.000000000000000, -2.041043450000000 ]- # 11 (O) - [ -2.455500230000000, 0.000000000000000, -0.070100000000000 ] - [ 0.000000000000000, -2.105994670000000, 0.000000000000000 ] - 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