# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff23c7b5-6ff7-40fc-9b0c-9e092bb85c1d/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 Ho2Ge2O7 / C2/m (12) / materials id 753693](https://mdr.nims.go.jp/datasets/82c899a1-f1de-4541-93a0-1d9c0d691f17) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.463052200000000, -4.535199420000000, 0.006343760000000 ] # a - [ 3.463052200000000, 4.535199420000000, 0.006343760000000 ] # b - [ -1.048255050000000, 0.000000000000000, 4.841954040000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.306010530000000, 0.693989470000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.693989470000000, 0.306010530000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ge # 3 coordinates: [ 0.231251830000000, 0.231251830000000, 0.409278160000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.768748170000000, 0.768748170000000, 0.590721840000000 ] mass: 72.640000 - symbol: O # 5 coordinates: [ 0.400413260000000, 0.080634800000000, 0.211803520000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.080634800000000, 0.400413260000000, 0.211803520000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.402070350000000, 0.402070350000000, 0.725628650000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.597929650000000, 0.597929650000000, 0.274371350000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.599586740000000, 0.919365200000000, 0.788196480000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.919365200000000, 0.599586740000000, 0.788196480000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.144324069717318, -0.110248735214382, 0.031245326508248 ] # a* - [ 0.144324069717318, 0.110248735214382, 0.031245326508248 ] # b* - [ -0.000378176766217, 0.000000000000000, 0.206446316102377 ] # c*unit_cell: lattice: - [ 6.926104400000000, 0.000000000000000, 0.012687520000000 ] # a - [ 0.000000000000000, 9.070398839999999, 0.000000000000000 ] # b - [ -1.048255050000000, 0.000000000000000, 4.841954040000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.500000000000000, 0.193989470000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.500000000000000, 0.806010530000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.000000000000000, 0.693989470000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.306010530000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ge # 5 coordinates: [ 0.231251830000000, 0.000000000000000, 0.409278160000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.768748170000000, 0.000000000000000, 0.590721840000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.731251830000000, 0.500000000000000, 0.409278160000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 8 coordinates: [ 0.268748170000000, 0.500000000000000, 0.590721840000000 ] mass: 72.640000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.240524030000000, 0.840110770000000, 0.211803520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.240524030000000, 0.159889230000000, 0.211803520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.402070350000000, 0.000000000000000, 0.725628650000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.597929650000000, 0.000000000000000, 0.274371350000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.759475970000000, 0.159889230000000, 0.788196480000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.759475970000000, 0.840110770000000, 0.788196480000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.740524030000000, 0.340110770000000, 0.211803520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.740524030000000, 0.659889230000000, 0.211803520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.902070350000000, 0.500000000000000, 0.725628650000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 19 coordinates: [ 0.097929650000000, 0.500000000000000, 0.274371350000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - 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symbol: Ho # 6 coordinates: [ 0.750000000000000, 0.806010530000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.250000000000000, 0.806010530000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.750000000000000, 0.806010530000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 9 coordinates: [ 0.000000000000000, 0.693989470000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 10 coordinates: [ 0.500000000000000, 0.693989470000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 11 coordinates: [ 0.000000000000000, 0.693989470000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 12 coordinates: [ 0.500000000000000, 0.693989470000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 13 coordinates: [ 0.000000000000000, 0.306010530000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 14 coordinates: [ 0.500000000000000, 0.306010530000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 5 - 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symbol: O # 42 coordinates: [ 0.701035175000000, 0.000000000000000, 0.362814325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.201035175000000, 0.000000000000000, 0.862814325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.701035175000000, 0.000000000000000, 0.862814325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.298964825000000, 0.000000000000000, 0.137185675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.798964825000000, 0.000000000000000, 0.137185675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.298964825000000, 0.000000000000000, 0.637185675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.798964825000000, 0.000000000000000, 0.637185675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 69 coordinates: [ 0.451035175000000, 0.500000000000000, 0.362814325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.951035175000000, 0.500000000000000, 0.362814325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 71 coordinates: [ 0.451035175000000, 0.500000000000000, 0.862814325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 72 coordinates: [ 0.951035175000000, 0.500000000000000, 0.862814325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 73 coordinates: [ 0.048964825000000, 0.500000000000000, 0.137185675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.548964825000000, 0.500000000000000, 0.137185675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 75 coordinates: [ 0.048964825000000, 0.500000000000000, 0.637185675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 76 coordinates: [ 0.548964825000000, 0.500000000000000, 0.637185675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 81 coordinates: [ 0.129737985000000, 0.659889230000000, 0.394098240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.629737985000000, 0.659889230000000, 0.394098240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.129737985000000, 0.659889230000000, 0.894098240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 84 coordinates: [ 0.629737985000000, 0.659889230000000, 0.894098240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 85 coordinates: [ 0.129737985000000, 0.340110770000000, 0.394098240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.629737985000000, 0.340110770000000, 0.394098240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.129737985000000, 0.340110770000000, 0.894098240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 88 coordinates: [ 0.629737985000000, 0.340110770000000, 0.894098240000000 ] mass: 15.999400 reduced_to: 57born_effective_charge:- # 1 (Ho) - [ 4.035885800000000, 0.000000000000000, 0.129763990000000 ] - [ -0.000000000000000, 3.882456370000000, -0.000000000000000 ] - [ 0.169211320000000, -0.000000000000000, 3.397043720000000 ]- # 2 (Ho) - [ 4.035885800000000, 0.000000000000000, 0.129763990000000 ] - [ -0.000000000000000, 3.882456370000000, -0.000000000000000 ] - [ 0.169211320000000, -0.000000000000000, 3.397043720000000 ]- # 3 (Ge) - [ 3.919276340000000, 0.000000000000000, -0.115863320000000 ] - [ -0.000000000000000, 3.259292620000000, 0.000000000000000 ] - [ -0.146449580000000, 0.000000000000000, 3.595152680000000 ]- # 4 (Ge) - [ 3.919276340000000, 0.000000000000000, -0.115863320000000 ] - [ -0.000000000000000, 3.259292620000000, 0.000000000000000 ] - [ -0.146449580000000, 0.000000000000000, 3.595152680000000 ]- # 5 (O) - [ -2.229197870000000, -0.150518050000000, 0.156702730000000 ] - [ -0.292401420000000, -2.210855480000000, -0.796612570000000 ] - [ 0.085956980000000, -0.744165970000000, -1.830738610000000 ]- # 6 (O) - [ -2.229197870000000, 0.150518050000000, 0.156702730000000 ] - [ 0.292401420000000, -2.210855480000000, 0.796612570000000 ] - [ 0.085956980000000, 0.744165970000000, -1.830738610000000 ]- # 7 (O) - [ -1.731528070000000, -0.000000000000000, -0.645551750000000 ] - [ -0.000000000000000, -2.116586310000000, 0.000000000000000 ] - [ -0.505673650000000, -0.000000000000000, -2.626656490000000 ]- # 8 (O) - [ -1.731528070000000, -0.000000000000000, -0.645551750000000 ] - [ -0.000000000000000, -2.116586310000000, 0.000000000000000 ] - [ -0.505673650000000, -0.000000000000000, -2.626656490000000 ]- # 9 (O) - [ -3.530476650000000, -0.000000000000000, 0.636491220000000 ] - [ 0.000000000000000, -1.206903420000000, -0.000000000000000 ] - [ 0.621995880000000, 0.000000000000000, -1.408125350000000 ]- # 10 (O) - 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