# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46fbd188-9e45-4736-98ae-fedf0764e510/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 Ca4As2O / I4/mmm (139) / materials id 8789](https://mdr.nims.go.jp/datasets/1420f270-374c-4862-92d1-5643f95a9065)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.249877475000000,     2.249877475000000,     7.633950755000000 ] # a  - [     2.249877475000000,    -2.249877475000000,     7.633950755000000 ] # b  - [     2.249877475000000,     2.249877475000000,    -7.633950755000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Ca # 2    coordinates: [  0.671218760000000,  0.671218760000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.328781240000000,  0.328781240000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: As # 6    coordinates: [  0.862991050000000,  0.862991050000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 7    coordinates: [  0.137008950000000,  0.137008950000000,  0.000000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.222234324115805,     0.065496885694804 ] # a*  - [     0.222234324115805,     0.000000000000000,     0.065496885694804 ] # b*  - [     0.222234324115805,     0.222234324115805,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.499754950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.499754950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.267901510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.171218760000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.328781240000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.671218760000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.828781240000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 6  - symbol: As # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.362991050000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.137008950000000 ]    mass: 74.921600    reduced_to: 12  - symbol: As # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.862991050000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.637008950000000 ]    mass: 74.921600    reduced_to: 12supercell:  lattice:  - [    13.499264849999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.499264849999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.267901510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Ca # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.171218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.171218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.171218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.171218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.171218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.171218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.171218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.171218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.171218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.328781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.328781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.328781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.328781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.328781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.328781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.328781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.328781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.328781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.671218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.671218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.671218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.671218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.671218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.671218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.671218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.671218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.671218760000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.828781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.828781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.828781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.828781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.828781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.828781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.828781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.828781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.828781240000000 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: As # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.362991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.362991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.362991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.362991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.362991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.362991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.362991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.362991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.362991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.137008950000000 ]    mass: 74.921600    reduced_to: 100  - symbol: As # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.137008950000000 ]    mass: 74.921600    reduced_to: 100  - symbol: As # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.137008950000000 ]    mass: 74.921600    reduced_to: 100  - symbol: As # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.137008950000000 ]    mass: 74.921600    reduced_to: 100  - symbol: As # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.137008950000000 ]    mass: 74.921600    reduced_to: 100  - symbol: As # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.137008950000000 ]    mass: 74.921600    reduced_to: 100  - symbol: As # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.137008950000000 ]    mass: 74.921600    reduced_to: 100  - symbol: As # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.137008950000000 ]    mass: 74.921600    reduced_to: 100  - symbol: As # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.137008950000000 ]    mass: 74.921600    reduced_to: 100  - symbol: As # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.862991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.862991050000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.862991050000000 ]    mass: 74.921600    reduced_to: 91  - 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