# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/85ca8842-15a8-427e-9c77-7bedd74b9095/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 Tm2O3 / Ia-3 (206) / materials id 1767](https://mdr.nims.go.jp/datasets/28c01bc3-718c-42a2-ab7a-5a2e7cac943b)

## 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: "Ia-3"  number: 206  Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.175987620000000,     5.175987620000000,     5.175987620000000 ] # a  - [     5.175987620000000,    -5.175987620000000,     5.175987620000000 ] # b  - [     5.175987620000000,     5.175987620000000,    -5.175987620000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.772105040000000,  0.543053320000000,  0.511235160000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.770948280000000,  0.727894960000000,  0.239130120000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.956946680000000,  0.729051720000000,  0.968181840000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.729051720000000,  0.968181840000000,  0.956946680000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.260869880000000,  0.988764840000000,  0.531818160000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.511235160000000,  0.772105040000000,  0.543053320000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.543053320000000,  0.511235160000000,  0.772105040000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.239130120000000,  0.770948280000000,  0.727894960000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.988764840000000,  0.531818160000000,  0.260869880000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.968181840000000,  0.956946680000000,  0.729051720000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.531818160000000,  0.260869880000000,  0.988764840000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.727894960000000,  0.239130120000000,  0.770948280000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.227894960000000,  0.456946680000000,  0.488764840000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.229051720000000,  0.272105040000000,  0.760869880000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.043053320000000,  0.270948280000000,  0.031818160000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.270948280000000,  0.031818160000000,  0.043053320000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.739130120000000,  0.011235160000000,  0.468181840000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.488764840000000,  0.227894960000000,  0.456946680000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.456946680000000,  0.488764840000000,  0.227894960000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.760869880000000,  0.229051720000000,  0.272105040000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.011235160000000,  0.468181840000000,  0.739130120000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.031818160000000,  0.043053320000000,  0.270948280000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.468181840000000,  0.739130120000000,  0.011235160000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.272105040000000,  0.760869880000000,  0.229051720000000 ]    mass: 15.999400  - symbol: Tm # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 29    coordinates: [  0.750000000000000,  0.966666100000000,  0.216666100000000 ]    mass: 168.934210  - symbol: Tm # 30    coordinates: [  0.216666100000000,  0.750000000000000,  0.966666100000000 ]    mass: 168.934210  - symbol: Tm # 31    coordinates: [  0.533333900000000,  0.283333900000000,  0.250000000000000 ]    mass: 168.934210  - symbol: Tm # 32    coordinates: [  0.283333900000000,  0.250000000000000,  0.533333900000000 ]    mass: 168.934210  - symbol: Tm # 33    coordinates: [  0.966666100000000,  0.216666100000000,  0.750000000000000 ]    mass: 168.934210  - symbol: Tm # 34    coordinates: [  0.250000000000000,  0.533333900000000,  0.283333900000000 ]    mass: 168.934210  - symbol: Tm # 35    coordinates: [  0.250000000000000,  0.033333900000000,  0.783333900000000 ]    mass: 168.934210  - symbol: Tm # 36    coordinates: [  0.783333900000000,  0.250000000000000,  0.033333900000000 ]    mass: 168.934210  - symbol: Tm # 37    coordinates: [  0.466666100000000,  0.716666100000000,  0.750000000000000 ]    mass: 168.934210  - symbol: Tm # 38    coordinates: [  0.716666100000000,  0.750000000000000,  0.466666100000000 ]    mass: 168.934210  - symbol: Tm # 39    coordinates: [  0.033333900000000,  0.783333900000000,  0.250000000000000 ]    mass: 168.934210  - symbol: Tm # 40    coordinates: [  0.750000000000000,  0.466666100000000,  0.716666100000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.096599921929489,     0.096599921929489 ] # a*  - [     0.096599921929489,     0.000000000000000,     0.096599921929489 ] # b*  - [     0.096599921929489,     0.096599921929489,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.351975240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.351975240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.351975240000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.641091720000000,  0.870143440000000,  0.901961600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.098038400000000,  0.141091720000000,  0.629856560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.870143440000000,  0.098038400000000,  0.858908280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.098038400000000,  0.858908280000000,  0.870143440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.129856560000000,  0.401961600000000,  0.858908280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.901961600000000,  0.641091720000000,  0.870143440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.870143440000000,  0.901961600000000,  0.641091720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.129856560000000,  0.598038400000000,  0.641091720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.901961600000000,  0.358908280000000,  0.629856560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.858908280000000,  0.870143440000000,  0.098038400000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.858908280000000,  0.129856560000000,  0.401961600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.641091720000000,  0.129856560000000,  0.598038400000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.358908280000000,  0.129856560000000,  0.098038400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.901961600000000,  0.858908280000000,  0.370143440000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.129856560000000,  0.901961600000000,  0.141091720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.901961600000000,  0.141091720000000,  0.129856560000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.870143440000000,  0.598038400000000,  0.141091720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.098038400000000,  0.358908280000000,  0.129856560000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.129856560000000,  0.098038400000000,  0.358908280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.870143440000000,  0.401961600000000,  0.358908280000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.098038400000000,  0.641091720000000,  0.370143440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.141091720000000,  0.129856560000000,  0.901961600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.141091720000000,  0.870143440000000,  0.598038400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.358908280000000,  0.870143440000000,  0.401961600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.141091720000000,  0.370143440000000,  0.401961600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.598038400000000,  0.641091720000000,  0.129856560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.370143440000000,  0.598038400000000,  0.358908280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.598038400000000,  0.358908280000000,  0.370143440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.629856560000000,  0.901961600000000,  0.358908280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.401961600000000,  0.141091720000000,  0.370143440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.370143440000000,  0.401961600000000,  0.141091720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.629856560000000,  0.098038400000000,  0.141091720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.401961600000000,  0.858908280000000,  0.129856560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.358908280000000,  0.370143440000000,  0.598038400000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.358908280000000,  0.629856560000000,  0.901961600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.141091720000000,  0.629856560000000,  0.098038400000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.858908280000000,  0.629856560000000,  0.598038400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.401961600000000,  0.358908280000000,  0.870143440000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.629856560000000,  0.401961600000000,  0.641091720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.401961600000000,  0.641091720000000,  0.629856560000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.370143440000000,  0.098038400000000,  0.641091720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.598038400000000,  0.858908280000000,  0.629856560000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.629856560000000,  0.598038400000000,  0.858908280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.370143440000000,  0.901961600000000,  0.858908280000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.598038400000000,  0.141091720000000,  0.870143440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.641091720000000,  0.629856560000000,  0.401961600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.641091720000000,  0.370143440000000,  0.098038400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.858908280000000,  0.370143440000000,  0.901961600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Tm # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 49  - symbol: Tm # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 50  - symbol: Tm # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 51  - symbol: Tm # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 52  - symbol: Tm # 53    coordinates: [  0.216666100000000,  0.000000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 53  - symbol: Tm # 54    coordinates: [  0.250000000000000,  0.716666100000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 54  - symbol: Tm # 55    coordinates: [  0.000000000000000,  0.250000000000000,  0.283333900000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 56    coordinates: [  0.750000000000000,  0.783333900000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 56  - symbol: Tm # 57    coordinates: [  0.500000000000000,  0.250000000000000,  0.716666100000000 ]    mass: 168.934210    reduced_to: 57  - symbol: Tm # 58    coordinates: [  0.283333900000000,  0.000000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 58  - symbol: Tm # 59    coordinates: [  0.783333900000000,  0.000000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 59  - symbol: Tm # 60    coordinates: [  0.750000000000000,  0.283333900000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 60  - symbol: Tm # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.716666100000000 ]    mass: 168.934210    reduced_to: 61  - symbol: Tm # 62    coordinates: [  0.250000000000000,  0.216666100000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 62  - symbol: Tm # 63    coordinates: [  0.500000000000000,  0.750000000000000,  0.283333900000000 ]    mass: 168.934210    reduced_to: 63  - symbol: Tm # 64    coordinates: [  0.716666100000000,  0.000000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 64  - symbol: Tm # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 49  - symbol: Tm # 66    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 50  - symbol: Tm # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 51  - symbol: Tm # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 52  - symbol: Tm # 69    coordinates: [  0.716666100000000,  0.500000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 53  - symbol: Tm # 70    coordinates: [  0.750000000000000,  0.216666100000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 54  - symbol: Tm # 71    coordinates: [  0.500000000000000,  0.750000000000000,  0.783333900000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 72    coordinates: [  0.250000000000000,  0.283333900000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 56  - symbol: Tm # 73    coordinates: [  0.000000000000000,  0.750000000000000,  0.216666100000000 ]    mass: 168.934210    reduced_to: 57  - symbol: Tm # 74    coordinates: [  0.783333900000000,  0.500000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 58  - symbol: Tm # 75    coordinates: [  0.283333900000000,  0.500000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 59  - symbol: Tm # 76    coordinates: [  0.250000000000000,  0.783333900000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 60  - symbol: Tm # 77    coordinates: [  0.500000000000000,  0.250000000000000,  0.216666100000000 ]    mass: 168.934210    reduced_to: 61  - symbol: Tm # 78    coordinates: [  0.750000000000000,  0.716666100000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 62  - symbol: Tm # 79    coordinates: [  0.000000000000000,  0.250000000000000,  0.783333900000000 ]    mass: 168.934210    reduced_to: 63  - symbol: Tm # 80    coordinates: [  0.216666100000000,  0.500000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 64supercell:  lattice:  - [    10.351975240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.351975240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.351975240000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.641091720000000,  0.870143440000000,  0.901961600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.098038400000000,  0.141091720000000,  0.629856560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.870143440000000,  0.098038400000000,  0.858908280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.098038400000000,  0.858908280000000,  0.870143440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.129856560000000,  0.401961600000000,  0.858908280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.901961600000000,  0.641091720000000,  0.870143440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.870143440000000,  0.901961600000000,  0.641091720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.129856560000000,  0.598038400000000,  0.641091720000000 ]    mass: 15.999400    reduced_to: 8  - 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