# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ef4386a-dca3-4918-8ea4-80b2d26468fa/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 ReH4NO4 / I4_1/a (88) / materials id 24128](https://mdr.nims.go.jp/datasets/6fed787d-5830-4f66-bf16-061d7a81c0e3)

## 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: "I4_1/a"  number: 88  Hall_symbol: "I 4bw -1bw"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:  - [    -3.107923010000000,     3.107923020000000,     5.862825980000000 ] # a  - [     3.107923010000000,    -3.107923020000000,     5.862825980000000 ] # b  - [     3.107923020000000,     3.107923010000000,    -5.862825980000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.152347720000000,  0.569357040000000,  0.326537080000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.319357040000000,  0.492819960000000,  0.917009320000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.597652280000000,  0.680642960000000,  0.173462920000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.430642960000000,  0.757180040000000,  0.582990680000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.242819960000000,  0.825810640000000,  0.673462920000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.507180040000000,  0.424189360000000,  0.826537080000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.575810640000000,  0.402347720000000,  0.082990680000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.174189360000000,  0.847652280000000,  0.417009320000000 ]    mass: 1.007940  - symbol: N  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: O  # 11    coordinates: [  0.031522920000000,  0.456041900000000,  0.816433140000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.965089780000000,  0.281522920000000,  0.075481020000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.718477080000000,  0.793958100000000,  0.683566860000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.543958100000000,  0.360391240000000,  0.575481020000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.784910220000000,  0.968477080000000,  0.424518980000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.639608760000000,  0.215089780000000,  0.183566860000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.206041900000000,  0.889608760000000,  0.924518980000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.110391240000000,  0.034910220000000,  0.316433140000000 ]    mass: 15.999400  - symbol: Re # 19    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 186.207000  - symbol: Re # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 186.207000  reciprocal_lattice: # without 2pi  - [     0.000000000258821,     0.160879145843321,     0.085283104377592 ] # a*  - [     0.160879145843321,    -0.000000000258821,     0.085283104377592 ] # b*  - [     0.160879146102142,     0.160879145584500,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.215846030000000,    -0.000000010000000,     0.000000000000000 ] # a  - [     0.000000010000000,     6.215846030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.725651960000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.371773200000000,  0.954763880000000,  0.197583840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.045236120000000,  0.871773200000000,  0.447583840000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.628226800000000,  0.545236120000000,  0.052416160000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.454763880000000,  0.128226800000000,  0.302416160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.628226800000000,  0.045236120000000,  0.197583840000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.371773200000000,  0.454763880000000,  0.052416160000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.954763880000000,  0.128226800000000,  0.447583840000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.545236120000000,  0.871773200000000,  0.302416160000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.871773200000000,  0.454763880000000,  0.697583840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.545236120000000,  0.371773200000000,  0.947583840000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 11    coordinates: [  0.128226800000000,  0.045236120000000,  0.552416160000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.954763880000000,  0.628226800000000,  0.802416160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.128226800000000,  0.545236120000000,  0.697583840000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.871773200000000,  0.954763880000000,  0.552416160000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.454763880000000,  0.628226800000000,  0.947583840000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.045236120000000,  0.371773200000000,  0.802416160000000 ]    mass: 1.007940    reduced_to: 8  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 18  - symbol: O  # 21    coordinates: [  0.120476060000000,  0.695957080000000,  0.335565840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.195957080000000,  0.879523940000000,  0.085565840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.379523940000000,  0.304042920000000,  0.414434160000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.195957080000000,  0.379523940000000,  0.164434160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.804042920000000,  0.620476060000000,  0.164434160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.879523940000000,  0.304042920000000,  0.335565840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.804042920000000,  0.120476060000000,  0.085565840000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.620476060000000,  0.695957080000000,  0.414434160000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.620476060000000,  0.195957080000000,  0.835565840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.695957080000000,  0.379523940000000,  0.585565840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.879523940000000,  0.804042920000000,  0.914434160000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.695957080000000,  0.879523940000000,  0.664434160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.304042920000000,  0.120476060000000,  0.664434160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.379523940000000,  0.804042920000000,  0.835565840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.304042920000000,  0.620476060000000,  0.585565840000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.120476060000000,  0.195957080000000,  0.914434160000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Re # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 38  - symbol: Re # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 38supercell:  lattice:  - [     6.215846030000000,    -0.000000010000000,     0.000000000000000 ] # a  - [     0.000000010000000,     6.215846030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.725651960000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.371773200000000,  0.954763880000000,  0.197583840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.045236120000000,  0.871773200000000,  0.447583840000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.628226800000000,  0.545236120000000,  0.052416160000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.454763880000000,  0.128226800000000,  0.302416160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.628226800000000,  0.045236120000000,  0.197583840000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.371773200000000,  0.454763880000000,  0.052416160000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.954763880000000,  0.128226800000000,  0.447583840000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.545236120000000,  0.871773200000000,  0.302416160000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.871773200000000,  0.454763880000000,  0.697583840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.545236120000000,  0.371773200000000,  0.947583840000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 11    coordinates: [  0.128226800000000,  0.045236120000000,  0.552416160000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.954763880000000,  0.628226800000000,  0.802416160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.128226800000000,  0.545236120000000,  0.697583840000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.871773200000000,  0.954763880000000,  0.552416160000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.454763880000000,  0.628226800000000,  0.947583840000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.045236120000000,  0.371773200000000,  0.802416160000000 ]    mass: 1.007940    reduced_to: 8  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 18  - symbol: O  # 21    coordinates: [  0.120476060000000,  0.695957080000000,  0.335565840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.195957080000000,  0.879523940000000,  0.085565840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.379523940000000,  0.304042920000000,  0.414434160000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.195957080000000,  0.379523940000000,  0.164434160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.804042920000000,  0.620476060000000,  0.164434160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.879523940000000,  0.304042920000000,  0.335565840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.804042920000000,  0.120476060000000,  0.085565840000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.620476060000000,  0.695957080000000,  0.414434160000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.620476060000000,  0.195957080000000,  0.835565840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.695957080000000,  0.379523940000000,  0.585565840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.879523940000000,  0.804042920000000,  0.914434160000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.695957080000000,  0.879523940000000,  0.664434160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.304042920000000,  0.120476060000000,  0.664434160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.379523940000000,  0.804042920000000,  0.835565840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.304042920000000,  0.620476060000000,  0.585565840000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.120476060000000,  0.195957080000000,  0.914434160000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Re # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 38  - symbol: Re # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 38displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000160879,  0.0000000000000000 ]  forces:  - [  -0.2254354400000000, -0.0609622200000000, -0.1277371600000000 ]  - [   0.0002821200000000, -0.0004940000000000,  0.0000048400000000 ]  - [   0.0006447800000000, -0.0000406700000000, -0.0008185200000000 ]  - [  -0.0126479300000000,  0.0011676300000000, -0.0052675900000000 ]  - [   0.0210345300000000,  0.0068886800000000,  0.0126623900000000 ]  - [  -0.0006897800000000, -0.0001452000000000, -0.0006853500000000 ]  - [  -0.0001016700000000,  0.0004917500000000,  0.0001113000000000 ]  - [   0.0055874100000000, -0.0011720900000000,  0.0031997300000000 ]  - [   0.0000480500000000, -0.0001020700000000,  0.0008316600000000 ]  - [   0.0003885100000000, -0.0004927600000000,  0.0002748600000000 ]  - [   0.0004904300000000,  0.0003220500000000,  0.0001085700000000 ]  - [  -0.0004419200000000,  0.0009277400000000,  0.0004425700000000 ]  - [  -0.0000464700000000,  0.0000923000000000,  0.0008316300000000 ]  - [  -0.0004655300000000, -0.0003174800000000,  0.0001452900000000 ]  - [  -0.0004696800000000,  0.0004948300000000,  0.0002512000000000 ]  - [   0.0004035600000000, -0.0009280300000000,  0.0003596600000000 ]  - [   0.0000013600000000,  0.0000538400000000,  0.0002792200000000 ]  - [   0.2128050800000000,  0.0570067100000000,  0.1243429500000000 ]  - [  -0.0000590900000000, -0.0000085500000000, -0.0001526400000000 ]  - [   0.0000246600000000, -0.0000003000000000, -0.0009362200000000 ]  - [   0.0001487600000000, -0.0006430100000000,  0.0008799500000000 ]  - [  -0.0071602700000000,  0.0024166200000000, -0.0113268700000000 ]  - [   0.0004598000000000, -0.0029006200000000, -0.0026477500000000 ]  - [   0.0002558300000000,  0.0003877800000000,  0.0009130100000000 ]  - [  -0.0016165700000000,  0.0006281000000000,  0.0002097100000000 ]  - [  -0.0010304800000000, -0.0009574200000000,  0.0011468100000000 ]  - [  -0.0062458800000000,  0.0015658000000000,  0.0051536800000000 ]  - [  -0.0000019900000000,  0.0021711900000000, -0.0019625000000000 ]  - [  -0.0001332000000000,  0.0001370800000000, -0.0003516800000000 ]  - [  -0.0006979000000000,  0.0005000100000000, -0.0009253800000000 ]  - [  -0.0015585500000000, -0.0021107900000000, -0.0019236100000000 ]  - [   0.0006753900000000, -0.0004503800000000, -0.0010970800000000 ]  - [  -0.0006857700000000,  0.0004489900000000, -0.0010799200000000 ]  - [   0.0002834100000000, -0.0000410100000000, -0.0005551600000000 ]  - [   0.0007373100000000, -0.0005200500000000, -0.0009565100000000 ]  - [   0.0013162700000000,  0.0019002000000000, -0.0016840000000000 ]  - [   0.0022273200000000,  0.0012163300000000, -0.0019940000000000 ]  - [   0.0116233000000000, -0.0066901800000000,  0.0047918400000000 ]  - [  -0.0000270700000000, -0.0000915300000000,  0.0023852200000000 ]  - [   0.0000773100000000,  0.0002507200000000,  0.0027758400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000160879,  0.0000000000000000 ]  forces:  - [   0.2161937700000000,  0.0561817000000000,  0.1189146600000000 ]  - [   0.0002158800000000, -0.0003122800000000,  0.0005531300000000 ]  - [   0.0001657900000000,  0.0005381800000000,  0.0002720000000000 ]  - [   0.0119425300000000, -0.0004550800000000,  0.0044568600000000 ]  - 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