# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23c876fd-c313-4ab7-a127-307e962fe4f9/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 P2PdO6 / Pmna (53) / materials id 29274](https://mdr.nims.go.jp/datasets/7198b362-ad00-447b-aa1b-d429f5fe63d6) ## 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: "Pmna" number: 53 Hall_symbol: "-P 2ac 2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 12.421345369999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.594182420000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.387011180000000, 0.738698110000000, 0.168950350000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.612988820000000, 0.738698110000000, 0.168950350000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.887011180000000, 0.261301890000000, 0.668950350000000 ] mass: 15.999400 - symbol: P # 13 coordinates: [ 0.828327290000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.671672710000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.171672710000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.328327290000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.080506577203400, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: O # 68 coordinates: [ 0.887011180000000, 0.630650945000000, 0.222983450000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.887011180000000, 0.130650945000000, 0.556316783333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.887011180000000, 0.630650945000000, 0.556316783333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.887011180000000, 0.130650945000000, 0.889650116666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.887011180000000, 0.630650945000000, 0.889650116666667 ] mass: 15.999400 reduced_to: 67 - symbol: P # 73 coordinates: [ 0.828327290000000, 0.250000000000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.828327290000000, 0.750000000000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.828327290000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.828327290000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.828327290000000, 0.250000000000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 73 - symbol: P # 78 coordinates: [ 0.828327290000000, 0.750000000000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 73 - symbol: P # 79 coordinates: [ 0.671672710000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 80 coordinates: [ 0.671672710000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 81 coordinates: [ 0.671672710000000, 0.250000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 79 - symbol: P # 82 coordinates: [ 0.671672710000000, 0.750000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 79 - symbol: P # 83 coordinates: [ 0.671672710000000, 0.250000000000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 79 - symbol: P # 84 coordinates: [ 0.671672710000000, 0.750000000000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 79 - symbol: P # 85 coordinates: [ 0.171672710000000, 0.250000000000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.171672710000000, 0.750000000000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.171672710000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.171672710000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.171672710000000, 0.250000000000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 85 - symbol: P # 90 coordinates: [ 0.171672710000000, 0.750000000000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 85 - symbol: P # 91 coordinates: [ 0.328327290000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 92 coordinates: [ 0.328327290000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 93 coordinates: [ 0.328327290000000, 0.250000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 91 - symbol: P # 94 coordinates: [ 0.328327290000000, 0.750000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 91 - symbol: P # 95 coordinates: [ 0.328327290000000, 0.250000000000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 91 - symbol: P # 96 coordinates: [ 0.328327290000000, 0.750000000000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 91 - symbol: Pd # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 105 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 107 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 103born_effective_charge:- # 1 (O) - [ -2.386732810000000, 0.000000000000000, 1.205820000000000 ] - [ 0.000000000000000, -1.161521730000000, 0.000000000000000 ] - [ 1.235666570000000, 0.000000000000000, -2.186792680000000 ]- # 2 (O) - [ -2.386732810000000, 0.000000000000000, -1.205820000000000 ] - [ 0.000000000000000, -1.161521730000000, 0.000000000000000 ] - [ -1.235666570000000, 0.000000000000000, -2.186792680000000 ]- # 3 (O) - [ -2.386732810000000, 0.000000000000000, 1.205820000000000 ] - [ 0.000000000000000, -1.161521730000000, 0.000000000000000 ] - [ 1.235666570000000, 0.000000000000000, -2.186792680000000 ]- # 4 (O) - [ -2.386732810000000, 0.000000000000000, -1.205820000000000 ] - [ 0.000000000000000, -1.161521730000000, 0.000000000000000 ] - [ -1.235666570000000, 0.000000000000000, -2.186792680000000 ]- # 5 (O) - [ -1.659020060000000, -1.018789020000000, -0.204585250000000 ] - [ -0.839279290000000, -1.813776340000000, -0.445155880000000 ] - [ 0.155447370000000, 0.113357550000000, -0.793744980000000 ]- # 6 (O) - [ -1.659020060000000, -1.018789020000000, 0.204585250000000 ] - [ -0.839279290000000, -1.813776340000000, 0.445155880000000 ] - [ -0.155447370000000, -0.113357550000000, -0.793744980000000 ]- # 7 (O) - [ -1.659020060000000, 1.018789020000000, 0.204585250000000 ] - [ 0.839279290000000, -1.813776340000000, -0.445155880000000 ] - [ -0.155447370000000, 0.113357550000000, -0.793744980000000 ]- # 8 (O) - 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