# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62dd5daa-085e-47ee-8b5b-2a569a73734f/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 CsAs4F13 / I-4 (82) / materials id 30927](https://mdr.nims.go.jp/datasets/e92323b5-3300-4a6f-b50a-700cd9ee1044)

## 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-4"  number: 82  Hall_symbol: "I -4"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,   2 ]primitive_cell:  lattice:  - [    -4.725242950000000,     4.725242970000000,     3.341467320000000 ] # a  - [     4.725242950000000,    -4.725242970000000,     3.341467320000000 ] # b  - [     4.725242970000000,     4.725242950000000,    -3.341467320000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.432545770000000,  0.000304280000000,  0.273595450000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.841049680000000,  0.567454230000000,  0.567758510000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.999695720000000,  0.273291170000000,  0.432241490000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.726708830000000,  0.158950320000000,  0.726404550000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.165898510000000,  0.525676810000000,  0.125019640000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.718850610000000,  0.473467620000000,  0.917489710000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.198639100000000,  0.281149390000000,  0.754617010000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.526532380000000,  0.444022090000000,  0.245382990000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.555977910000000,  0.801360900000000,  0.082510290000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.400657170000000,  0.040878870000000,  0.874980360000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.474323190000000,  0.599342830000000,  0.640221700000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.959121130000000,  0.834101490000000,  0.359778300000000 ]    mass: 18.998403  - symbol: As # 14    coordinates: [  0.469255960000000,  0.789763180000000,  0.291358420000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.822102460000000,  0.530744040000000,  0.320507220000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.210236820000000,  0.501595240000000,  0.679492780000000 ]    mass: 74.921600  - symbol: As # 17    coordinates: [  0.498404760000000,  0.177897540000000,  0.708641580000000 ]    mass: 74.921600  - symbol: Cs # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.000000000223935,     0.105814664818844,     0.149634861609241 ] # a*  - [     0.105814664818843,    -0.000000000223935,     0.149634861609241 ] # b*  - [     0.105814665042778,     0.105814664594909,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.450485920000000,    -0.000000020000000,     0.000000000000000 ] # a  - [     0.000000020000000,     9.450485920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.682934640000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.920676980000000,  0.352918470000000,  0.079627300000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.147081530000000,  0.420676980000000,  0.420372700000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.852918470000000,  0.579323020000000,  0.420372700000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.079323020000000,  0.647081530000000,  0.079627300000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.742398970000000,  0.382620670000000,  0.783277840000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.336053360000000,  0.581436350000000,  0.137414260000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.918563650000000,  0.836053360000000,  0.362585740000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.081436350000000,  0.163946640000000,  0.362585740000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.663946640000000,  0.418563650000000,  0.137414260000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.257601030000000,  0.617379330000000,  0.783277840000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.882620670000000,  0.757601030000000,  0.716722160000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.117379330000000,  0.242398970000000,  0.716722160000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.420676980000000,  0.852918470000000,  0.579627300000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.647081530000000,  0.920676980000000,  0.920372700000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 16    coordinates: [  0.352918470000000,  0.079323020000000,  0.920372700000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 17    coordinates: [  0.579323020000000,  0.147081530000000,  0.579627300000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 18    coordinates: [  0.242398970000000,  0.882620670000000,  0.283277840000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 20    coordinates: [  0.836053360000000,  0.081436350000000,  0.637414260000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 21    coordinates: [  0.418563650000000,  0.336053360000000,  0.862585740000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 22    coordinates: [  0.581436350000000,  0.663946640000000,  0.862585740000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 23    coordinates: [  0.163946640000000,  0.918563650000000,  0.637414260000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 24    coordinates: [  0.757601030000000,  0.117379330000000,  0.283277840000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 25    coordinates: [  0.382620670000000,  0.257601030000000,  0.216722160000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 26    coordinates: [  0.617379330000000,  0.742398970000000,  0.216722160000000 ]    mass: 18.998403    reduced_to: 13  - symbol: As # 27    coordinates: [  0.805932820000000,  0.485425600000000,  0.983830360000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.014574400000000,  0.305932820000000,  0.516169640000000 ]    mass: 74.921600    reduced_to: 28  - symbol: As # 29    coordinates: [  0.985425600000000,  0.694067180000000,  0.516169640000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.194067180000000,  0.514574400000000,  0.983830360000000 ]    mass: 74.921600    reduced_to: 30  - symbol: As # 31    coordinates: [  0.305932820000000,  0.985425600000000,  0.483830360000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 32    coordinates: [  0.514574400000000,  0.805932820000000,  0.016169640000000 ]    mass: 74.921600    reduced_to: 28  - symbol: As # 33    coordinates: [  0.485425600000000,  0.194067180000000,  0.016169640000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 34    coordinates: [  0.694067180000000,  0.014574400000000,  0.483830360000000 ]    mass: 74.921600    reduced_to: 30  - symbol: Cs # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 35  - symbol: Cs # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 35supercell:  lattice:  - [     9.450485920000000,    -0.000000020000000,     0.000000000000000 ] # a  - [     0.000000020000000,     9.450485920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.365869280000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.920676980000000,  0.352918470000000,  0.039813650000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.920676980000000,  0.352918470000000,  0.539813650000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.147081530000000,  0.420676980000000,  0.210186350000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.147081530000000,  0.420676980000000,  0.710186350000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.852918470000000,  0.579323020000000,  0.210186350000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.852918470000000,  0.579323020000000,  0.710186350000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.079323020000000,  0.647081530000000,  0.039813650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.079323020000000,  0.647081530000000,  0.539813650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.742398970000000,  0.382620670000000,  0.391638920000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.742398970000000,  0.382620670000000,  0.891638920000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.336053360000000,  0.581436350000000,  0.068707130000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.336053360000000,  0.581436350000000,  0.568707130000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.918563650000000,  0.836053360000000,  0.181292870000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.918563650000000,  0.836053360000000,  0.681292870000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.081436350000000,  0.163946640000000,  0.181292870000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.081436350000000,  0.163946640000000,  0.681292870000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.663946640000000,  0.418563650000000,  0.068707130000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.663946640000000,  0.418563650000000,  0.568707130000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.257601030000000,  0.617379330000000,  0.391638920000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.257601030000000,  0.617379330000000,  0.891638920000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.882620670000000,  0.757601030000000,  0.358361080000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.882620670000000,  0.757601030000000,  0.858361080000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.117379330000000,  0.242398970000000,  0.358361080000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.117379330000000,  0.242398970000000,  0.858361080000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.420676980000000,  0.852918470000000,  0.289813650000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.420676980000000,  0.852918470000000,  0.789813650000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 29    coordinates: [  0.647081530000000,  0.920676980000000,  0.460186350000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 30    coordinates: [  0.647081530000000,  0.920676980000000,  0.960186350000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 31    coordinates: [  0.352918470000000,  0.079323020000000,  0.460186350000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 32    coordinates: [  0.352918470000000,  0.079323020000000,  0.960186350000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 33    coordinates: [  0.579323020000000,  0.147081530000000,  0.289813650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 34    coordinates: [  0.579323020000000,  0.147081530000000,  0.789813650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 35    coordinates: [  0.242398970000000,  0.882620670000000,  0.141638920000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 36    coordinates: [  0.242398970000000,  0.882620670000000,  0.641638920000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 39    coordinates: [  0.836053360000000,  0.081436350000000,  0.318707130000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.836053360000000,  0.081436350000000,  0.818707130000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.418563650000000,  0.336053360000000,  0.431292870000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 42    coordinates: [  0.418563650000000,  0.336053360000000,  0.931292870000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 43    coordinates: [  0.581436350000000,  0.663946640000000,  0.431292870000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.581436350000000,  0.663946640000000,  0.931292870000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.163946640000000,  0.918563650000000,  0.318707130000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 46    coordinates: [  0.163946640000000,  0.918563650000000,  0.818707130000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 47    coordinates: [  0.757601030000000,  0.117379330000000,  0.141638920000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.757601030000000,  0.117379330000000,  0.641638920000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 49    coordinates: [  0.382620670000000,  0.257601030000000,  0.108361080000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 50    coordinates: [  0.382620670000000,  0.257601030000000,  0.608361080000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 51    coordinates: [  0.617379330000000,  0.742398970000000,  0.108361080000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 52    coordinates: [  0.617379330000000,  0.742398970000000,  0.608361080000000 ]    mass: 18.998403    reduced_to: 25  - symbol: As # 53    coordinates: [  0.805932820000000,  0.485425600000000,  0.491915180000000 ]    mass: 74.921600    reduced_to: 53  - symbol: As # 54    coordinates: [  0.805932820000000,  0.485425600000000,  0.991915180000000 ]    mass: 74.921600    reduced_to: 53  - symbol: As # 55    coordinates: [  0.014574400000000,  0.305932820000000,  0.258084820000000 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 56    coordinates: [  0.014574400000000,  0.305932820000000,  0.758084820000000 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 57    coordinates: [  0.985425600000000,  0.694067180000000,  0.258084820000000 ]    mass: 74.921600    reduced_to: 57  - symbol: As # 58    coordinates: [  0.985425600000000,  0.694067180000000,  0.758084820000000 ]    mass: 74.921600    reduced_to: 57  - symbol: As # 59    coordinates: [  0.194067180000000,  0.514574400000000,  0.491915180000000 ]    mass: 74.921600    reduced_to: 59  - symbol: As # 60    coordinates: [  0.194067180000000,  0.514574400000000,  0.991915180000000 ]    mass: 74.921600    reduced_to: 59  - symbol: As # 61    coordinates: [  0.305932820000000,  0.985425600000000,  0.241915180000000 ]    mass: 74.921600    reduced_to: 53  - symbol: As # 62    coordinates: [  0.305932820000000,  0.985425600000000,  0.741915180000000 ]    mass: 74.921600    reduced_to: 53  - symbol: As # 63    coordinates: [  0.514574400000000,  0.805932820000000,  0.008084820000000 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 64    coordinates: [  0.514574400000000,  0.805932820000000,  0.508084820000000 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 65    coordinates: [  0.485425600000000,  0.194067180000000,  0.008084820000000 ]    mass: 74.921600    reduced_to: 57  - symbol: As # 66    coordinates: [  0.485425600000000,  0.194067180000000,  0.508084820000000 ]    mass: 74.921600    reduced_to: 57  - symbol: As # 67    coordinates: [  0.694067180000000,  0.014574400000000,  0.241915180000000 ]    mass: 74.921600    reduced_to: 59  - symbol: As # 68    coordinates: [  0.694067180000000,  0.014574400000000,  0.741915180000000 ]    mass: 74.921600    reduced_to: 59  - symbol: Cs # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 70    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 71    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 69  - 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