# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11d7be56-5a74-4c04-baa0-5098bc3fd5b9/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 CdTeO3 / P2_1/c (14) / materials id 28290](https://mdr.nims.go.jp/datasets/6d422265-efd6-441b-b182-ac5e8b911b23)

## 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,   2 ]primitive_cell:  lattice:  - [     7.824563240000000,     0.000000000000000,     0.055769600000000 ] # a  - [     0.000000000000000,    11.171053779999999,     0.000000000000000 ] # b  - [    -2.972240660000000,     0.000000000000000,     6.727879080000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.203603660000000,  0.081066310000000,  0.493442790000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.796396340000000,  0.581066310000000,  0.006557210000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.796396340000000,  0.918933690000000,  0.506557210000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.203603660000000,  0.418933690000000,  0.993442790000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.509303550000000,  0.367878330000000,  0.432780410000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.490696450000000,  0.867878330000000,  0.067219590000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.490696450000000,  0.632121670000000,  0.567219590000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.509303550000000,  0.132121670000000,  0.932780410000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.696136430000000,  0.165107210000000,  0.333276990000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.303863570000000,  0.665107210000000,  0.166723010000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.303863570000000,  0.834892790000000,  0.666723010000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.696136430000000,  0.334892790000000,  0.833276990000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.994621090000000,  0.370569690000000,  0.234846930000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.005378910000000,  0.870569690000000,  0.265153070000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.005378910000000,  0.629430310000000,  0.765153070000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.994621090000000,  0.129430310000000,  0.734846930000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.949274390000000,  0.410317550000000,  0.608844490000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.050725610000000,  0.910317550000000,  0.891155510000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.050725610000000,  0.589682450000000,  0.391155510000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.949274390000000,  0.089682450000000,  0.108844490000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.294751470000000,  0.326016150000000,  0.653946020000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.705248530000000,  0.826016150000000,  0.846053980000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.705248530000000,  0.673983850000000,  0.346053980000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.294751470000000,  0.173983850000000,  0.153946020000000 ]    mass: 15.999400  - symbol: Cd # 25    coordinates: [  0.268824520000000,  0.010122720000000,  0.809252980000000 ]    mass: 112.411000  - symbol: Cd # 26    coordinates: [  0.731175480000000,  0.510122720000000,  0.690747020000000 ]    mass: 112.411000  - symbol: Cd # 27    coordinates: [  0.731175480000000,  0.989877280000000,  0.190747020000000 ]    mass: 112.411000  - symbol: Cd # 28    coordinates: [  0.268824520000000,  0.489877280000000,  0.309252980000000 ]    mass: 112.411000  - symbol: Cd # 29    coordinates: [  0.000618180000000,  0.231547560000000,  0.468559510000000 ]    mass: 112.411000  - symbol: Cd # 30    coordinates: [  0.999381820000000,  0.731547560000000,  0.031440490000000 ]    mass: 112.411000  - symbol: Cd # 31    coordinates: [  0.999381820000000,  0.768452440000000,  0.531440490000000 ]    mass: 112.411000  - symbol: Cd # 32    coordinates: [  0.000618180000000,  0.268452440000000,  0.968559510000000 ]    mass: 112.411000  - symbol: Te # 33    coordinates: [  0.501441010000000,  0.251661530000000,  0.628098000000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.498558990000000,  0.751661530000000,  0.871902000000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.498558990000000,  0.748338470000000,  0.371902000000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.501441010000000,  0.248338470000000,  0.128098000000000 ]    mass: 127.600000  - symbol: Te # 37    coordinates: [  0.830090700000000,  0.000579970000000,  0.745535660000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.169909300000000,  0.500579970000000,  0.754464340000000 ]    mass: 127.600000  - symbol: Te # 39    coordinates: [  0.169909300000000,  0.999420030000000,  0.254464340000000 ]    mass: 127.600000  - symbol: Te # 40    coordinates: [  0.830090700000000,  0.499420030000000,  0.245535660000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.127401500458597,     0.000000000000000,     0.056283401545328 ] # a*  - [     0.000000000000000,     0.089517069713722,     0.000000000000000 ] # b*  - [    -0.001056072892436,     0.000000000000000,     0.148168700025027 ] # c*unit_cell:  lattice:  - [     7.824563240000000,     0.000000000000000,     0.055769600000000 ] # a  - [     0.000000000000000,    11.171053779999999,     0.000000000000000 ] # b  - [    -2.972240660000000,     0.000000000000000,     6.727879080000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.203603660000000,  0.081066310000000,  0.493442790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.796396340000000,  0.581066310000000,  0.006557210000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.796396340000000,  0.918933690000000,  0.506557210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.203603660000000,  0.418933690000000,  0.993442790000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.509303550000000,  0.367878330000000,  0.432780410000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.490696450000000,  0.867878330000000,  0.067219590000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.490696450000000,  0.632121670000000,  0.567219590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.509303550000000,  0.132121670000000,  0.932780410000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.696136430000000,  0.165107210000000,  0.333276990000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.303863570000000,  0.665107210000000,  0.166723010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.303863570000000,  0.834892790000000,  0.666723010000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.696136430000000,  0.334892790000000,  0.833276990000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.994621090000000,  0.370569690000000,  0.234846930000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.005378910000000,  0.870569690000000,  0.265153070000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.005378910000000,  0.629430310000000,  0.765153070000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.994621090000000,  0.129430310000000,  0.734846930000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.949274390000000,  0.410317550000000,  0.608844490000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.050725610000000,  0.910317550000000,  0.891155510000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.050725610000000,  0.589682450000000,  0.391155510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.949274390000000,  0.089682450000000,  0.108844490000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.294751470000000,  0.326016150000000,  0.653946020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.705248530000000,  0.826016150000000,  0.846053980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.705248530000000,  0.673983850000000,  0.346053980000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.294751470000000,  0.173983850000000,  0.153946020000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Cd # 25    coordinates: [  0.268824520000000,  0.010122720000000,  0.809252980000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 26    coordinates: [  0.731175480000000,  0.510122720000000,  0.690747020000000 ]    mass: 112.411000    reduced_to: 26  - symbol: Cd # 27    coordinates: [  0.731175480000000,  0.989877280000000,  0.190747020000000 ]    mass: 112.411000    reduced_to: 27  - symbol: Cd # 28    coordinates: [  0.268824520000000,  0.489877280000000,  0.309252980000000 ]    mass: 112.411000    reduced_to: 28  - symbol: Cd # 29    coordinates: [  0.000618180000000,  0.231547560000000,  0.468559510000000 ]    mass: 112.411000    reduced_to: 29  - symbol: Cd # 30    coordinates: [  0.999381820000000,  0.731547560000000,  0.031440490000000 ]    mass: 112.411000    reduced_to: 30  - symbol: Cd # 31    coordinates: [  0.999381820000000,  0.768452440000000,  0.531440490000000 ]    mass: 112.411000    reduced_to: 31  - symbol: Cd # 32    coordinates: [  0.000618180000000,  0.268452440000000,  0.968559510000000 ]    mass: 112.411000    reduced_to: 32  - symbol: Te # 33    coordinates: [  0.501441010000000,  0.251661530000000,  0.628098000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.498558990000000,  0.751661530000000,  0.871902000000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 35    coordinates: [  0.498558990000000,  0.748338470000000,  0.371902000000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.501441010000000,  0.248338470000000,  0.128098000000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 37    coordinates: [  0.830090700000000,  0.000579970000000,  0.745535660000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.169909300000000,  0.500579970000000,  0.754464340000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 39    coordinates: [  0.169909300000000,  0.999420030000000,  0.254464340000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.830090700000000,  0.499420030000000,  0.245535660000000 ]    mass: 127.600000    reduced_to: 40supercell:  lattice:  - [     7.824563240000000,     0.000000000000000,     0.055769600000000 ] # a  - [     0.000000000000000,    11.171053779999999,     0.000000000000000 ] # b  - [    -5.944481320000000,     0.000000000000000,    13.455758160000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.203603660000000,  0.081066310000000,  0.246721395000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.203603660000000,  0.081066310000000,  0.746721395000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.796396340000000,  0.581066310000000,  0.003278605000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.796396340000000,  0.581066310000000,  0.503278605000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.796396340000000,  0.918933690000000,  0.253278605000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.796396340000000,  0.918933690000000,  0.753278605000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.203603660000000,  0.418933690000000,  0.496721395000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.203603660000000,  0.418933690000000,  0.996721395000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.509303550000000,  0.367878330000000,  0.216390205000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.509303550000000,  0.367878330000000,  0.716390205000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.490696450000000,  0.867878330000000,  0.033609795000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.490696450000000,  0.867878330000000,  0.533609795000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.490696450000000,  0.632121670000000,  0.283609795000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.490696450000000,  0.632121670000000,  0.783609795000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.509303550000000,  0.132121670000000,  0.466390205000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.509303550000000,  0.132121670000000,  0.966390205000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.696136430000000,  0.165107210000000,  0.166638495000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.696136430000000,  0.165107210000000,  0.666638495000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.303863570000000,  0.665107210000000,  0.083361505000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.303863570000000,  0.665107210000000,  0.583361505000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.303863570000000,  0.834892790000000,  0.333361505000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.303863570000000,  0.834892790000000,  0.833361505000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.696136430000000,  0.334892790000000,  0.416638495000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.696136430000000,  0.334892790000000,  0.916638495000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.994621090000000,  0.370569690000000,  0.117423465000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.994621090000000,  0.370569690000000,  0.617423465000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.005378910000000,  0.870569690000000,  0.132576535000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.005378910000000,  0.870569690000000,  0.632576535000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.005378910000000,  0.629430310000000,  0.382576535000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.005378910000000,  0.629430310000000,  0.882576535000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.994621090000000,  0.129430310000000,  0.367423465000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.994621090000000,  0.129430310000000,  0.867423465000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.949274390000000,  0.410317550000000,  0.304422245000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.949274390000000,  0.410317550000000,  0.804422245000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.050725610000000,  0.910317550000000,  0.445577755000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.050725610000000,  0.910317550000000,  0.945577755000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.050725610000000,  0.589682450000000,  0.195577755000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.050725610000000,  0.589682450000000,  0.695577755000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.949274390000000,  0.089682450000000,  0.054422245000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.949274390000000,  0.089682450000000,  0.554422245000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.294751470000000,  0.326016150000000,  0.326973010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.294751470000000,  0.326016150000000,  0.826973010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.705248530000000,  0.826016150000000,  0.423026990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.705248530000000,  0.826016150000000,  0.923026990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.705248530000000,  0.673983850000000,  0.173026990000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.705248530000000,  0.673983850000000,  0.673026990000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.294751470000000,  0.173983850000000,  0.076973010000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.294751470000000,  0.173983850000000,  0.576973010000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Cd # 49    coordinates: [  0.268824520000000,  0.010122720000000,  0.404626490000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.268824520000000,  0.010122720000000,  0.904626490000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 51    coordinates: [  0.731175480000000,  0.510122720000000,  0.345373510000000 ]    mass: 112.411000    reduced_to: 51  - symbol: Cd # 52    coordinates: [  0.731175480000000,  0.510122720000000,  0.845373510000000 ]    mass: 112.411000    reduced_to: 51  - symbol: Cd # 53    coordinates: [  0.731175480000000,  0.989877280000000,  0.095373510000000 ]    mass: 112.411000    reduced_to: 53  - symbol: Cd # 54    coordinates: [  0.731175480000000,  0.989877280000000,  0.595373510000000 ]    mass: 112.411000    reduced_to: 53  - symbol: Cd # 55    coordinates: [  0.268824520000000,  0.489877280000000,  0.154626490000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 56    coordinates: [  0.268824520000000,  0.489877280000000,  0.654626490000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 57    coordinates: [  0.000618180000000,  0.231547560000000,  0.234279755000000 ]    mass: 112.411000    reduced_to: 57  - symbol: Cd # 58    coordinates: [  0.000618180000000,  0.231547560000000,  0.734279755000000 ]    mass: 112.411000    reduced_to: 57  - symbol: Cd # 59    coordinates: [  0.999381820000000,  0.731547560000000,  0.015720245000000 ]    mass: 112.411000    reduced_to: 59  - symbol: Cd # 60    coordinates: [  0.999381820000000,  0.731547560000000,  0.515720245000000 ]    mass: 112.411000    reduced_to: 59  - symbol: Cd # 61    coordinates: [  0.999381820000000,  0.768452440000000,  0.265720245000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 62    coordinates: [  0.999381820000000,  0.768452440000000,  0.765720245000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 63    coordinates: [  0.000618180000000,  0.268452440000000,  0.484279755000000 ]    mass: 112.411000    reduced_to: 63  - symbol: Cd # 64    coordinates: [  0.000618180000000,  0.268452440000000,  0.984279755000000 ]    mass: 112.411000    reduced_to: 63  - symbol: Te # 65    coordinates: [  0.501441010000000,  0.251661530000000,  0.314049000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 66    coordinates: [  0.501441010000000,  0.251661530000000,  0.814049000000000 ]    mass: 127.600000    reduced_to: 65  - 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