# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/796fa11b-aff3-41cf-937d-afb28a41990e/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 KSb4F13 / I-4 (82) / materials id 27211](https://mdr.nims.go.jp/datasets/44c12f7b-e202-4544-825e-db4ad09a1416)

## 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:  - [    -4.686909880000000,     4.686909880000000,     3.165879790000000 ] # a  - [     4.686909880000000,    -4.686909880000000,     3.165879790000000 ] # b  - [     4.686909880000000,     4.686909880000000,    -3.165879790000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.875636440000000,  0.004897280000000,  0.338415120000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.995102720000000,  0.333517840000000,  0.870739160000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.462778680000000,  0.124363560000000,  0.129260840000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.666482160000000,  0.537221320000000,  0.661584880000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.080775420000000,  0.014424780000000,  0.772709380000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.964234890000000,  0.678924290000000,  0.440123900000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.321075710000000,  0.761199610000000,  0.285310600000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.475889010000000,  0.035765110000000,  0.714689400000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.238800390000000,  0.524110990000000,  0.559876100000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.241715400000000,  0.308066040000000,  0.227290620000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.691933960000000,  0.919224580000000,  0.933649360000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.985575220000000,  0.758284600000000,  0.066350640000000 ]    mass: 18.998403  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Sb # 15    coordinates: [  0.299990310000000,  0.025082130000000,  0.323223860000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.974917870000000,  0.298141730000000,  0.274908180000000 ]    mass: 121.760000  - symbol: Sb # 17    coordinates: [  0.023233550000000,  0.700009690000000,  0.725091820000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.701858270000000,  0.976766450000000,  0.676776140000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.106680096865869,     0.157933981441538 ] # a*  - [     0.106680096865869,     0.000000000000000,     0.157933981441538 ] # b*  - [     0.106680096865869,     0.106680096865869,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.373819760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.373819760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.331759580000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.233837980000000,  0.104577140000000,  0.771059300000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.604577140000000,  0.266162020000000,  0.728940700000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.395422860000000,  0.733837980000000,  0.728940700000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.766162020000000,  0.895422860000000,  0.771059300000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.853179370000000,  0.919530010000000,  0.161245410000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.577406650000000,  0.862717250000000,  0.101517640000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.362717250000000,  0.922593350000000,  0.398482360000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.637282750000000,  0.077406650000000,  0.398482360000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.422593350000000,  0.137282750000000,  0.101517640000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.146820630000000,  0.080469990000000,  0.161245410000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.580469990000000,  0.353179370000000,  0.338754590000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.419530010000000,  0.646820630000000,  0.338754590000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.733837980000000,  0.604577140000000,  0.271059300000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.104577140000000,  0.766162020000000,  0.228940700000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 16    coordinates: [  0.895422860000000,  0.233837980000000,  0.228940700000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 17    coordinates: [  0.266162020000000,  0.395422860000000,  0.271059300000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 18    coordinates: [  0.353179370000000,  0.419530010000000,  0.661245410000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 20    coordinates: [  0.077406650000000,  0.362717250000000,  0.601517640000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 21    coordinates: [  0.862717250000000,  0.422593350000000,  0.898482360000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 22    coordinates: [  0.137282750000000,  0.577406650000000,  0.898482360000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 23    coordinates: [  0.922593350000000,  0.637282750000000,  0.601517640000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 24    coordinates: [  0.646820630000000,  0.580469990000000,  0.661245410000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 25    coordinates: [  0.080469990000000,  0.853179370000000,  0.838754590000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 26    coordinates: [  0.919530010000000,  0.146820630000000,  0.838754590000000 ]    mass: 18.998403    reduced_to: 13  - symbol: K  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: Sb # 29    coordinates: [  0.524157840000000,  0.799066020000000,  0.500924290000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 30    coordinates: [  0.299066020000000,  0.975842160000000,  0.999075710000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 31    coordinates: [  0.700933980000000,  0.024157840000000,  0.999075710000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 32    coordinates: [  0.475842160000000,  0.200933980000000,  0.500924290000000 ]    mass: 121.760000    reduced_to: 32  - symbol: Sb # 33    coordinates: [  0.024157840000000,  0.299066020000000,  0.000924290000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 34    coordinates: [  0.799066020000000,  0.475842160000000,  0.499075710000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 35    coordinates: [  0.200933980000000,  0.524157840000000,  0.499075710000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 36    coordinates: [  0.975842160000000,  0.700933980000000,  0.000924290000000 ]    mass: 121.760000    reduced_to: 32supercell:  lattice:  - [     9.373819760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.373819760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.663519160000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.233837980000000,  0.104577140000000,  0.385529650000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.233837980000000,  0.104577140000000,  0.885529650000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.604577140000000,  0.266162020000000,  0.364470350000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.604577140000000,  0.266162020000000,  0.864470350000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.395422860000000,  0.733837980000000,  0.364470350000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.395422860000000,  0.733837980000000,  0.864470350000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.766162020000000,  0.895422860000000,  0.385529650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.766162020000000,  0.895422860000000,  0.885529650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.853179370000000,  0.919530010000000,  0.080622705000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.853179370000000,  0.919530010000000,  0.580622705000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.577406650000000,  0.862717250000000,  0.050758820000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.577406650000000,  0.862717250000000,  0.550758820000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.362717250000000,  0.922593350000000,  0.199241180000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.362717250000000,  0.922593350000000,  0.699241180000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.637282750000000,  0.077406650000000,  0.199241180000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.637282750000000,  0.077406650000000,  0.699241180000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.422593350000000,  0.137282750000000,  0.050758820000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.422593350000000,  0.137282750000000,  0.550758820000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.146820630000000,  0.080469990000000,  0.080622705000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.146820630000000,  0.080469990000000,  0.580622705000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.580469990000000,  0.353179370000000,  0.169377295000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.580469990000000,  0.353179370000000,  0.669377295000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.419530010000000,  0.646820630000000,  0.169377295000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.419530010000000,  0.646820630000000,  0.669377295000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.733837980000000,  0.604577140000000,  0.135529650000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.733837980000000,  0.604577140000000,  0.635529650000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 29    coordinates: [  0.104577140000000,  0.766162020000000,  0.114470350000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 30    coordinates: [  0.104577140000000,  0.766162020000000,  0.614470350000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 31    coordinates: [  0.895422860000000,  0.233837980000000,  0.114470350000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 32    coordinates: [  0.895422860000000,  0.233837980000000,  0.614470350000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 33    coordinates: [  0.266162020000000,  0.395422860000000,  0.135529650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 34    coordinates: [  0.266162020000000,  0.395422860000000,  0.635529650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 35    coordinates: [  0.353179370000000,  0.419530010000000,  0.330622705000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 36    coordinates: [  0.353179370000000,  0.419530010000000,  0.830622705000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 39    coordinates: [  0.077406650000000,  0.362717250000000,  0.300758820000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.077406650000000,  0.362717250000000,  0.800758820000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.862717250000000,  0.422593350000000,  0.449241180000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 42    coordinates: [  0.862717250000000,  0.422593350000000,  0.949241180000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 43    coordinates: [  0.137282750000000,  0.577406650000000,  0.449241180000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.137282750000000,  0.577406650000000,  0.949241180000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.922593350000000,  0.637282750000000,  0.300758820000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 46    coordinates: [  0.922593350000000,  0.637282750000000,  0.800758820000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 47    coordinates: [  0.646820630000000,  0.580469990000000,  0.330622705000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.646820630000000,  0.580469990000000,  0.830622705000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 49    coordinates: [  0.080469990000000,  0.853179370000000,  0.419377295000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 50    coordinates: [  0.080469990000000,  0.853179370000000,  0.919377295000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 51    coordinates: [  0.919530010000000,  0.146820630000000,  0.419377295000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 52    coordinates: [  0.919530010000000,  0.146820630000000,  0.919377295000000 ]    mass: 18.998403    reduced_to: 25  - symbol: K  # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 53  - symbol: Sb # 57    coordinates: [  0.524157840000000,  0.799066020000000,  0.250462145000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 58    coordinates: [  0.524157840000000,  0.799066020000000,  0.750462145000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 59    coordinates: [  0.299066020000000,  0.975842160000000,  0.499537855000000 ]    mass: 121.760000    reduced_to: 59  - symbol: Sb # 60    coordinates: [  0.299066020000000,  0.975842160000000,  0.999537855000000 ]    mass: 121.760000    reduced_to: 59  - symbol: Sb # 61    coordinates: [  0.700933980000000,  0.024157840000000,  0.499537855000000 ]    mass: 121.760000    reduced_to: 61  - symbol: Sb # 62    coordinates: [  0.700933980000000,  0.024157840000000,  0.999537855000000 ]    mass: 121.760000    reduced_to: 61  - symbol: Sb # 63    coordinates: [  0.475842160000000,  0.200933980000000,  0.250462145000000 ]    mass: 121.760000    reduced_to: 63  - symbol: Sb # 64    coordinates: [  0.475842160000000,  0.200933980000000,  0.750462145000000 ]    mass: 121.760000    reduced_to: 63  - symbol: Sb # 65    coordinates: [  0.024157840000000,  0.299066020000000,  0.000462145000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 66    coordinates: [  0.024157840000000,  0.299066020000000,  0.500462145000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 67    coordinates: [  0.799066020000000,  0.475842160000000,  0.249537855000000 ]    mass: 121.760000    reduced_to: 59  - symbol: Sb # 68    coordinates: [  0.799066020000000,  0.475842160000000,  0.749537855000000 ]    mass: 121.760000    reduced_to: 59  - symbol: Sb # 69    coordinates: [  0.200933980000000,  0.524157840000000,  0.249537855000000 ]    mass: 121.760000    reduced_to: 61  - symbol: Sb # 70    coordinates: [  0.200933980000000,  0.524157840000000,  0.749537855000000 ]    mass: 121.760000    reduced_to: 61  - symbol: Sb # 71    coordinates: [  0.975842160000000,  0.700933980000000,  0.000462145000000 ]    mass: 121.760000    reduced_to: 63  - 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