# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a7c45fe-6da1-4591-8864-6fdb41ae9bec/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 Er3Sb5O12 / I-43m (217) / materials id 772087](https://mdr.nims.go.jp/datasets/09d60b1b-d6b9-4afa-9c54-9d5a3faf5155)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 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:  - [    -5.319339735000000,     5.319339735000000,     5.319339735000000 ] # a  - [     5.319339735000000,    -5.319339735000000,     5.319339735000000 ] # b  - [     5.319339735000000,     5.319339735000000,    -5.319339735000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 167.259000  - symbol: Er # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 167.259000  - symbol: Er # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 167.259000  - symbol: Er # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 6    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 167.259000  - symbol: Sb # 7    coordinates: [  0.520996040000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.279666390000000,  0.000000000000000,  0.279666390000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.279666390000000,  0.279666390000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.720333610000000,  0.000000000000000,  0.720333610000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.720333610000000,  0.720333610000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.000000000000000,  0.520996040000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.520996040000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.479003960000000,  0.479003960000000,  0.479003960000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.279666390000000,  0.279666390000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.000000000000000,  0.720333610000000,  0.720333610000000 ]    mass: 121.760000  - symbol: O  # 17    coordinates: [  0.480783780000000,  0.000000000000000,  0.203289080000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.480783780000000,  0.203289080000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.706681010000000,  0.501426110000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.706681010000000,  0.000000000000000,  0.501426110000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.794745100000000,  0.293318990000000,  0.293318990000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.498573890000000,  0.498573890000000,  0.205254900000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.498573890000000,  0.205254900000000,  0.498573890000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.501426110000000,  0.706681010000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.501426110000000,  0.000000000000000,  0.706681010000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.722505300000000,  0.519216220000000,  0.519216220000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.796710920000000,  0.277494700000000,  0.796710920000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.796710920000000,  0.796710920000000,  0.277494700000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.203289080000000,  0.480783780000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.203289080000000,  0.000000000000000,  0.480783780000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.519216220000000,  0.722505300000000,  0.519216220000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.519216220000000,  0.519216220000000,  0.722505300000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.480783780000000,  0.203289080000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.203289080000000,  0.480783780000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.293318990000000,  0.794745100000000,  0.293318990000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.293318990000000,  0.293318990000000,  0.794745100000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.205254900000000,  0.498573890000000,  0.498573890000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.706681010000000,  0.501426110000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.501426110000000,  0.706681010000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.277494700000000,  0.796710920000000,  0.796710920000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.093996628324023,     0.093996628324023 ] # a*  - [     0.093996628324023,     0.000000000000000,     0.093996628324023 ] # b*  - [     0.093996628324023,     0.093996628324023,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.638679470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.638679470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.638679470000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.739501980000000,  0.260498020000000,  0.260498020000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.279666390000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.279666390000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.000000000000000,  0.720333610000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.720333610000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.260498020000000,  0.739501980000000,  0.260498020000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.260498020000000,  0.260498020000000,  0.739501980000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.239501980000000,  0.239501980000000,  0.239501980000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.279666390000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.720333610000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.239501980000000,  0.760498020000000,  0.760498020000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 24    coordinates: [  0.500000000000000,  0.779666390000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.779666390000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 26    coordinates: [  0.500000000000000,  0.220333610000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.220333610000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 28    coordinates: [  0.760498020000000,  0.239501980000000,  0.760498020000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 29    coordinates: [  0.760498020000000,  0.760498020000000,  0.239501980000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 30    coordinates: [  0.739501980000000,  0.739501980000000,  0.739501980000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 31    coordinates: [  0.779666390000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 32    coordinates: [  0.220333610000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.861252650000000,  0.342036430000000,  0.138747350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.861252650000000,  0.138747350000000,  0.342036430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.897372550000000,  0.102627450000000,  0.604053560000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.897372550000000,  0.604053560000000,  0.102627450000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.895946440000000,  0.397372550000000,  0.397372550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.102627450000000,  0.102627450000000,  0.395946440000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.102627450000000,  0.395946440000000,  0.102627450000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.102627450000000,  0.897372550000000,  0.604053560000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.102627450000000,  0.604053560000000,  0.897372550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.157963570000000,  0.361252650000000,  0.361252650000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.138747350000000,  0.657963570000000,  0.138747350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.138747350000000,  0.138747350000000,  0.657963570000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.138747350000000,  0.861252650000000,  0.342036430000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.138747350000000,  0.342036430000000,  0.861252650000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.361252650000000,  0.157963570000000,  0.361252650000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.361252650000000,  0.361252650000000,  0.157963570000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.342036430000000,  0.861252650000000,  0.138747350000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.342036430000000,  0.138747350000000,  0.861252650000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.397372550000000,  0.895946440000000,  0.397372550000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.397372550000000,  0.397372550000000,  0.895946440000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.395946440000000,  0.102627450000000,  0.102627450000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.604053560000000,  0.897372550000000,  0.102627450000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.604053560000000,  0.102627450000000,  0.897372550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.657963570000000,  0.138747350000000,  0.138747350000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.361252650000000,  0.842036430000000,  0.638747350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.361252650000000,  0.638747350000000,  0.842036430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.397372550000000,  0.602627450000000,  0.104053560000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.397372550000000,  0.104053560000000,  0.602627450000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.395946440000000,  0.897372550000000,  0.897372550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.602627450000000,  0.602627450000000,  0.895946440000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.602627450000000,  0.895946440000000,  0.602627450000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.602627450000000,  0.397372550000000,  0.104053560000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.602627450000000,  0.104053560000000,  0.397372550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.657963570000000,  0.861252650000000,  0.861252650000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.638747350000000,  0.157963570000000,  0.638747350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.638747350000000,  0.638747350000000,  0.157963570000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.638747350000000,  0.361252650000000,  0.842036430000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.638747350000000,  0.842036430000000,  0.361252650000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.861252650000000,  0.657963570000000,  0.861252650000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.861252650000000,  0.861252650000000,  0.657963570000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.842036430000000,  0.361252650000000,  0.638747350000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.842036430000000,  0.638747350000000,  0.361252650000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.897372550000000,  0.395946440000000,  0.897372550000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.897372550000000,  0.897372550000000,  0.395946440000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.895946440000000,  0.602627450000000,  0.602627450000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.104053560000000,  0.397372550000000,  0.602627450000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.104053560000000,  0.602627450000000,  0.397372550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.157963570000000,  0.638747350000000,  0.638747350000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [    10.638679470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.638679470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.638679470000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.739501980000000,  0.260498020000000,  0.260498020000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.279666390000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.279666390000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.000000000000000,  0.720333610000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 16  - 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