# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ec7c41b-197a-425f-9c2a-a84076ba301f/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 Mg2BiAsO6 / Cmcm (63) / materials id 561518](https://mdr.nims.go.jp/datasets/1af3af27-d67f-4e7a-b41a-c5838e16bf71)

## 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: "Cmcm"  number: 63  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:  - [     3.957705925000000,    -6.127115810000000,     0.000000000000000 ] # a  - [     3.957705925000000,     6.127115810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.405012590000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.712700090000000,  0.896387870000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.896387870000000,  0.712700090000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.103612130000000,  0.287299910000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.287299910000000,  0.103612130000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Bi # 5    coordinates: [  0.594103150000000,  0.405896850000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.405896850000000,  0.594103150000000,  0.750000000000000 ]    mass: 208.980400  - symbol: As # 7    coordinates: [  0.197615530000000,  0.802384470000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.802384470000000,  0.197615530000000,  0.750000000000000 ]    mass: 74.921600  - symbol: O  # 9    coordinates: [  0.883391930000000,  0.116608070000000,  0.006031710000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.448704170000000,  0.905509290000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.330268720000000,  0.330268720000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.094490710000000,  0.551295830000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.116608070000000,  0.883391930000000,  0.506031710000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.669731280000000,  0.669731280000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.330268720000000,  0.330268720000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.905509290000000,  0.448704170000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.669731280000000,  0.669731280000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.883391930000000,  0.116608070000000,  0.493968290000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.116608070000000,  0.883391930000000,  0.993968290000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.551295830000000,  0.094490710000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.126335814099174,    -0.081604463748499,     0.000000000000000 ] # a*  - [     0.126335814099174,     0.081604463748499,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.185013445084316 ] # c*unit_cell:  lattice:  - [     7.915411850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.254231620000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.405012590000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.804543980000000,  0.091843890000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.804543980000000,  0.908156110000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.195456020000000,  0.091843890000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.195456020000000,  0.908156110000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.304543980000000,  0.591843890000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.304543980000000,  0.408156110000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 7    coordinates: [  0.695456020000000,  0.591843890000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 8    coordinates: [  0.695456020000000,  0.408156110000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Bi # 9    coordinates: [  0.500000000000000,  0.905896850000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.500000000000000,  0.094103150000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.405896850000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.594103150000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: As # 13    coordinates: [  0.500000000000000,  0.302384470000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.500000000000000,  0.697615530000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.000000000000000,  0.802384470000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 16    coordinates: [  0.000000000000000,  0.197615530000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.616608070000000,  0.006031710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.677106730000000,  0.228402560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.330268720000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.322893270000000,  0.228402560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.383391930000000,  0.506031710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.669731280000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.330268720000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.677106730000000,  0.771597440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.669731280000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.616608070000000,  0.493968290000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.383391930000000,  0.993968290000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.322893270000000,  0.771597440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.116608070000000,  0.006031710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.177106730000000,  0.728402560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.830268720000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.822893270000000,  0.728402560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.883391930000000,  0.506031710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.169731280000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.830268720000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.177106730000000,  0.271597440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.169731280000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.116608070000000,  0.493968290000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.883391930000000,  0.993968290000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.822893270000000,  0.271597440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     7.915411850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.254231620000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.810025180000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.804543980000000,  0.091843890000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.804543980000000,  0.091843890000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.804543980000000,  0.908156110000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.804543980000000,  0.908156110000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 5    coordinates: [  0.195456020000000,  0.091843890000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.195456020000000,  0.091843890000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 7    coordinates: [  0.195456020000000,  0.908156110000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.195456020000000,  0.908156110000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 9    coordinates: [  0.304543980000000,  0.591843890000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 10    coordinates: [  0.304543980000000,  0.591843890000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 11    coordinates: [  0.304543980000000,  0.408156110000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 12    coordinates: [  0.304543980000000,  0.408156110000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 13    coordinates: [  0.695456020000000,  0.591843890000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 14    coordinates: [  0.695456020000000,  0.591843890000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 15    coordinates: [  0.695456020000000,  0.408156110000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 16    coordinates: [  0.695456020000000,  0.408156110000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Bi # 17    coordinates: [  0.500000000000000,  0.905896850000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.500000000000000,  0.905896850000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.500000000000000,  0.094103150000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.094103150000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.405896850000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 22    coordinates: [  0.000000000000000,  0.405896850000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.594103150000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.000000000000000,  0.594103150000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: As # 25    coordinates: [  0.500000000000000,  0.302384470000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.500000000000000,  0.302384470000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.500000000000000,  0.697615530000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.500000000000000,  0.697615530000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 29    coordinates: [  0.000000000000000,  0.802384470000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 30    coordinates: [  0.000000000000000,  0.802384470000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 31    coordinates: [  0.000000000000000,  0.197615530000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 32    coordinates: [  0.000000000000000,  0.197615530000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.616608070000000,  0.003015855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.616608070000000,  0.503015855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.677106730000000,  0.228402560000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.677106730000000,  0.228402560000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.330268720000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.330268720000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.322893270000000,  0.228402560000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.322893270000000,  0.228402560000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.383391930000000,  0.253015855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.383391930000000,  0.753015855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.669731280000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.669731280000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.330268720000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.330268720000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.677106730000000,  0.771597440000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.677106730000000,  0.771597440000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.669731280000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.669731280000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.616608070000000,  0.246984145000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.616608070000000,  0.746984145000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.383391930000000,  0.496984145000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.383391930000000,  0.996984145000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.322893270000000,  0.771597440000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.322893270000000,  0.771597440000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.116608070000000,  0.003015855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.116608070000000,  0.503015855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.177106730000000,  0.728402560000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.177106730000000,  0.728402560000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.830268720000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.830268720000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.822893270000000,  0.728402560000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.822893270000000,  0.728402560000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.883391930000000,  0.253015855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.883391930000000,  0.753015855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.169731280000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.169731280000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.830268720000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.830268720000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.177106730000000,  0.271597440000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.177106730000000,  0.271597440000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.169731280000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.169731280000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - 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