# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22a2b2fb-2e41-4592-b26e-dd7eb84b9c91/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 Er3TaO7 / C222_1 (20) / materials id 755898](https://mdr.nims.go.jp/datasets/29f8dcdd-f3ae-4daa-abee-88b4a8625f49)

## 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: "C222_1"  number: 20  Hall_symbol: "C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.711235620000000,    -5.172799840000000,     0.000000000000000 ] # a  - [     3.711235620000000,     5.172799840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.327546820000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.000056410000000,  0.536561710000000,  0.240183650000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.463438290000000,  0.999943590000000,  0.259816350000000 ]    mass: 167.259000  - symbol: Er # 3    coordinates: [  0.464591480000000,  0.464591480000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 4    coordinates: [  0.535408520000000,  0.535408520000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 5    coordinates: [  0.536561710000000,  0.000056410000000,  0.759816350000000 ]    mass: 167.259000  - symbol: Er # 6    coordinates: [  0.999943590000000,  0.463438290000000,  0.740183650000000 ]    mass: 167.259000  - symbol: Ta # 7    coordinates: [  0.998613100000000,  0.998613100000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.001386900000000,  0.001386900000000,  0.500000000000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.927072580000000,  0.072927420000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.948953130000000,  0.689437070000000,  0.953190830000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.915101270000000,  0.668028430000000,  0.523976020000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.639162070000000,  0.360837930000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.629187340000000,  0.370812660000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.668028430000000,  0.915101270000000,  0.476023980000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.689437070000000,  0.948953130000000,  0.046809170000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.310562930000000,  0.051046870000000,  0.546809170000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.331971570000000,  0.084898730000000,  0.976023980000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.370812660000000,  0.629187340000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.360837930000000,  0.639162070000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.084898730000000,  0.331971570000000,  0.023976020000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.051046870000000,  0.310562930000000,  0.453190830000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.072927420000000,  0.927072580000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.134726018823887,    -0.096659452417552,     0.000000000000000 ] # a*  - [     0.134726018823887,     0.096659452417552,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.136471321789521 ] # c*unit_cell:  lattice:  - [     7.422471240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.345599679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.327546820000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.268309060000000,  0.268252650000000,  0.240183650000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.731690940000000,  0.268252650000000,  0.259816350000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.464591480000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.535408520000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.268309060000000,  0.731747350000000,  0.759816350000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.731690940000000,  0.731747350000000,  0.740183650000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.768309060000000,  0.768252650000000,  0.240183650000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 8    coordinates: [  0.231690940000000,  0.768252650000000,  0.259816350000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 9    coordinates: [  0.964591480000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 10    coordinates: [  0.035408520000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 11    coordinates: [  0.768309060000000,  0.231747350000000,  0.759816350000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 12    coordinates: [  0.231690940000000,  0.231747350000000,  0.740183650000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Ta # 13    coordinates: [  0.998613100000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.001386900000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.498613100000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 16    coordinates: [  0.501386900000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.572927420000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.819195100000000,  0.870241970000000,  0.953190830000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.791564850000000,  0.876463580000000,  0.523976020000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.860837930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.870812660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.791564850000000,  0.123536420000000,  0.476023980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.819195100000000,  0.129758030000000,  0.046809170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.180804900000000,  0.870241970000000,  0.546809170000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.208435150000000,  0.876463580000000,  0.976023980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.129187340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.139162070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.208435150000000,  0.123536420000000,  0.023976020000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.180804900000000,  0.129758030000000,  0.453190830000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.427072580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.072927420000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.319195100000000,  0.370241970000000,  0.953190830000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.291564850000000,  0.376463580000000,  0.523976020000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.360837930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.370812660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.291564850000000,  0.623536420000000,  0.476023980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.319195100000000,  0.629758030000000,  0.046809170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.680804900000000,  0.370241970000000,  0.546809170000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.708435150000000,  0.376463580000000,  0.976023980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.629187340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.639162070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.708435150000000,  0.623536420000000,  0.023976020000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.680804900000000,  0.629758030000000,  0.453190830000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.927072580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     7.422471240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.345599679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.655093640000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.268309060000000,  0.268252650000000,  0.120091825000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.268309060000000,  0.268252650000000,  0.620091825000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 3    coordinates: [  0.731690940000000,  0.268252650000000,  0.129908175000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.731690940000000,  0.268252650000000,  0.629908175000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 5    coordinates: [  0.464591480000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.464591480000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 7    coordinates: [  0.535408520000000,  0.000000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.535408520000000,  0.000000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 9    coordinates: [  0.268309060000000,  0.731747350000000,  0.379908175000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 10    coordinates: [  0.268309060000000,  0.731747350000000,  0.879908175000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 11    coordinates: [  0.731690940000000,  0.731747350000000,  0.370091825000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 12    coordinates: [  0.731690940000000,  0.731747350000000,  0.870091825000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 13    coordinates: [  0.768309060000000,  0.768252650000000,  0.120091825000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 14    coordinates: [  0.768309060000000,  0.768252650000000,  0.620091825000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 15    coordinates: [  0.231690940000000,  0.768252650000000,  0.129908175000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 16    coordinates: [  0.231690940000000,  0.768252650000000,  0.629908175000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 17    coordinates: [  0.964591480000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 18    coordinates: [  0.964591480000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 19    coordinates: [  0.035408520000000,  0.500000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 20    coordinates: [  0.035408520000000,  0.500000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 21    coordinates: [  0.768309060000000,  0.231747350000000,  0.379908175000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 22    coordinates: [  0.768309060000000,  0.231747350000000,  0.879908175000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 23    coordinates: [  0.231690940000000,  0.231747350000000,  0.370091825000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 24    coordinates: [  0.231690940000000,  0.231747350000000,  0.870091825000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Ta # 25    coordinates: [  0.998613100000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.998613100000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.001386900000000,  0.000000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.001386900000000,  0.000000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.498613100000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 30    coordinates: [  0.498613100000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 31    coordinates: [  0.501386900000000,  0.500000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 32    coordinates: [  0.501386900000000,  0.500000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.572927420000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.572927420000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.819195100000000,  0.870241970000000,  0.476595415000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.819195100000000,  0.870241970000000,  0.976595415000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.791564850000000,  0.876463580000000,  0.261988010000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.791564850000000,  0.876463580000000,  0.761988010000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.860837930000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.860837930000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.870812660000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.870812660000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.791564850000000,  0.123536420000000,  0.238011990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.791564850000000,  0.123536420000000,  0.738011990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.819195100000000,  0.129758030000000,  0.023404585000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.819195100000000,  0.129758030000000,  0.523404585000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.180804900000000,  0.870241970000000,  0.273404585000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.180804900000000,  0.870241970000000,  0.773404585000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.208435150000000,  0.876463580000000,  0.488011990000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.208435150000000,  0.876463580000000,  0.988011990000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.129187340000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.129187340000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.139162070000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.139162070000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.208435150000000,  0.123536420000000,  0.011988010000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.208435150000000,  0.123536420000000,  0.511988010000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.180804900000000,  0.129758030000000,  0.226595415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.180804900000000,  0.129758030000000,  0.726595415000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.427072580000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.427072580000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 59  - 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