# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ac24ea2-8664-48d0-a559-4852e769fd58/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 AsH6NO4 / I-42d (122) / materials id 703470](https://mdr.nims.go.jp/datasets/01ebb78a-78c7-444a-852a-f6805ac42a7c)

## 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-42d"  number: 122  Hall_symbol: "I -4 2bw"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:  - [    -3.741596055000000,     3.741596055000000,     4.044798330000000 ] # a  - [     3.741596055000000,    -3.741596055000000,     4.044798330000000 ] # b  - [     3.741596055000000,     3.741596055000000,    -4.044798330000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: H  # 3    coordinates: [  0.208410840000000,  0.802895820000000,  0.366089580000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.313193760000000,  0.447104180000000,  0.905515020000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.436806240000000,  0.842321260000000,  0.633910420000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.541589160000000,  0.407678740000000,  0.094484980000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.157678740000000,  0.791589160000000,  0.594484980000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.552895820000000,  0.458410840000000,  0.866089580000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.197104180000000,  0.563193760000000,  0.405515020000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.592321260000000,  0.686806240000000,  0.133910420000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.715081940000000,  0.125000000000000,  0.090081940000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.034918060000000,  0.625000000000000,  0.909918060000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.375000000000000,  0.284918060000000,  0.409918060000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.875000000000000,  0.965081940000000,  0.590081940000000 ]    mass: 1.007940  - symbol: N  # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: O  # 17    coordinates: [  0.700125040000000,  0.277616330000000,  0.244554030000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.716937700000000,  0.972383670000000,  0.922508710000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.033062300000000,  0.455571010000000,  0.755445970000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.049874960000000,  0.794428990000000,  0.077491290000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.544428990000000,  0.299874960000000,  0.577491290000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.027616330000000,  0.950125040000000,  0.744554030000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.722383670000000,  0.966937700000000,  0.422508710000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.205571010000000,  0.283062300000000,  0.255445970000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.133632811412615,     0.123615557366985 ] # a*  - [     0.133632811412615,     0.000000000000000,     0.123615557366985 ] # b*  - [     0.133632811412615,     0.133632811412615,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.483192110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.483192110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.089596660000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.480287280000000,  0.885802300000000,  0.322608540000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.519712720000000,  0.385802300000000,  0.927391460000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.519712720000000,  0.114197700000000,  0.322608540000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.980287280000000,  0.114197700000000,  0.427391460000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.614197700000000,  0.980287280000000,  0.177391460000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.385802300000000,  0.480287280000000,  0.072608540000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.385802300000000,  0.019712720000000,  0.177391460000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.114197700000000,  0.019712720000000,  0.572608540000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.750000000000000,  0.340081940000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.750000000000000,  0.159918060000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.159918060000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.340081940000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.980287280000000,  0.385802300000000,  0.822608540000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.019712720000000,  0.885802300000000,  0.427391460000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.019712720000000,  0.614197700000000,  0.822608540000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.480287280000000,  0.614197700000000,  0.927391460000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.114197700000000,  0.480287280000000,  0.677391460000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.885802300000000,  0.980287280000000,  0.572608540000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.885802300000000,  0.519712720000000,  0.677391460000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.614197700000000,  0.519712720000000,  0.072608540000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.250000000000000,  0.840081940000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.250000000000000,  0.659918060000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.659918060000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.840081940000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 16  - symbol: N  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: O  # 33    coordinates: [  0.911022660000000,  0.333531370000000,  0.366593670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.588977340000000,  0.333531370000000,  0.383406330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.588977340000000,  0.166468630000000,  0.866593670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.411022660000000,  0.666468630000000,  0.383406330000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.166468630000000,  0.411022660000000,  0.133406330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.833531370000000,  0.911022660000000,  0.116593670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.333531370000000,  0.088977340000000,  0.633406330000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.166468630000000,  0.088977340000000,  0.116593670000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.411022660000000,  0.833531370000000,  0.866593670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.088977340000000,  0.833531370000000,  0.883406330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 43    coordinates: [  0.088977340000000,  0.666468630000000,  0.366593670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 44    coordinates: [  0.911022660000000,  0.166468630000000,  0.883406330000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 45    coordinates: [  0.666468630000000,  0.911022660000000,  0.633406330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.333531370000000,  0.411022660000000,  0.616593670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 47    coordinates: [  0.833531370000000,  0.588977340000000,  0.133406330000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 48    coordinates: [  0.666468630000000,  0.588977340000000,  0.616593670000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     7.483192110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.483192110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.089596660000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.480287280000000,  0.885802300000000,  0.322608540000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.519712720000000,  0.385802300000000,  0.927391460000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.519712720000000,  0.114197700000000,  0.322608540000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.980287280000000,  0.114197700000000,  0.427391460000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.614197700000000,  0.980287280000000,  0.177391460000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.385802300000000,  0.480287280000000,  0.072608540000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.385802300000000,  0.019712720000000,  0.177391460000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.114197700000000,  0.019712720000000,  0.572608540000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.750000000000000,  0.340081940000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.750000000000000,  0.159918060000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.159918060000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.340081940000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.980287280000000,  0.385802300000000,  0.822608540000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.019712720000000,  0.885802300000000,  0.427391460000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.019712720000000,  0.614197700000000,  0.822608540000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.480287280000000,  0.614197700000000,  0.927391460000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.114197700000000,  0.480287280000000,  0.677391460000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.885802300000000,  0.980287280000000,  0.572608540000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.885802300000000,  0.519712720000000,  0.677391460000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.614197700000000,  0.519712720000000,  0.072608540000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.250000000000000,  0.840081940000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.250000000000000,  0.659918060000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.659918060000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.840081940000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 16  - symbol: N  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: O  # 33    coordinates: [  0.911022660000000,  0.333531370000000,  0.366593670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.588977340000000,  0.333531370000000,  0.383406330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.588977340000000,  0.166468630000000,  0.866593670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.411022660000000,  0.666468630000000,  0.383406330000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.166468630000000,  0.411022660000000,  0.133406330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.833531370000000,  0.911022660000000,  0.116593670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.333531370000000,  0.088977340000000,  0.633406330000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.166468630000000,  0.088977340000000,  0.116593670000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.411022660000000,  0.833531370000000,  0.866593670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.088977340000000,  0.833531370000000,  0.883406330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 43    coordinates: [  0.088977340000000,  0.666468630000000,  0.366593670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 44    coordinates: [  0.911022660000000,  0.166468630000000,  0.883406330000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 45    coordinates: [  0.666468630000000,  0.911022660000000,  0.633406330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.333531370000000,  0.411022660000000,  0.616593670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 47    coordinates: [  0.833531370000000,  0.588977340000000,  0.133406330000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 48    coordinates: [  0.666468630000000,  0.588977340000000,  0.616593670000000 ]    mass: 15.999400    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.4783088000000000,  0.0000506900000000,  0.0038524700000000 ]  - [  -0.0259471000000000, -0.0061665300000000,  0.0000050600000000 ]  - [   0.0044568400000000, -0.0000002300000000,  0.0000031500000000 ]  - [   0.0215815900000000, -0.0061668800000000,  0.0000822400000000 ]  - [   0.0013673400000000,  0.0013311000000000, -0.0010688300000000 ]  - [   0.0009594300000000,  0.0000246200000000,  0.0005630400000000 ]  - [   0.0012931500000000,  0.0010160100000000,  0.0002763300000000 ]  - [  -0.0039638700000000,  0.0104814200000000, -0.0040577100000000 ]  - [   0.0023816300000000, -0.0003119900000000, -0.0002705800000000 ]  - 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