# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba991ed6-8b53-4c7e-bb02-45bcdb039443/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 KSb5O13 / Ama2 (40) / materials id 757115](https://mdr.nims.go.jp/datasets/4f954743-0d3b-48a4-a296-17a4c8983e0b)

## 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: "Ama2"  number: 40  Hall_symbol: "A 2 -2a"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.500000000000000, -0.500000000000000 ]- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    16.933388250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.502008015000000,     3.313849685000000 ] # b  - [     0.000000000000000,    -4.502008015000000,     3.313849685000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.129933080000000,  0.874311940000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.874311940000000,  0.129933080000000 ]    mass: 39.098300  - symbol: Sb # 3    coordinates: [  0.000000000000000,  0.002084450000000,  0.002084450000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.500000000000000,  0.002084450000000,  0.002084450000000 ]    mass: 121.760000  - symbol: Sb # 5    coordinates: [  0.637968150000000,  0.769576280000000,  0.234597940000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.362031850000000,  0.234597940000000,  0.769576280000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.862031850000000,  0.769576280000000,  0.234597940000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.137968150000000,  0.234597940000000,  0.769576280000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.922716070000000,  0.387755200000000,  0.616411840000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.577283930000000,  0.387755200000000,  0.616411840000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.422716070000000,  0.616411840000000,  0.387755200000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.077283930000000,  0.616411840000000,  0.387755200000000 ]    mass: 121.760000  - symbol: O  # 13    coordinates: [  0.867300670000000,  0.070210160000000,  0.529051680000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.632699330000000,  0.070210160000000,  0.529051680000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.367300670000000,  0.529051680000000,  0.070210160000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.132699330000000,  0.529051680000000,  0.070210160000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.312748880000000,  0.312748880000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.312748880000000,  0.312748880000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.651140850000000,  0.554647040000000,  0.449510440000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.886768360000000,  0.986633040000000,  0.017554480000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.386768360000000,  0.017554480000000,  0.986633040000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.817988460000000,  0.186155660000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.489854020000000,  0.227826280000000,  0.776346580000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.348859150000000,  0.449510440000000,  0.554647040000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.989854020000000,  0.776346580000000,  0.227826280000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.113231640000000,  0.017554480000000,  0.986633040000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.848859150000000,  0.554647040000000,  0.449510440000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.151140850000000,  0.449510440000000,  0.554647040000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.186155660000000,  0.817988460000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.010145980000000,  0.227826280000000,  0.776346580000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.613231640000000,  0.986633040000000,  0.017554480000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.510145980000000,  0.776346580000000,  0.227826280000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.691421710000000,  0.691421710000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.691421710000000,  0.691421710000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.867304290000000,  0.475130460000000,  0.933959520000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.632695710000000,  0.475130460000000,  0.933959520000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.367304290000000,  0.933959520000000,  0.475130460000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.132695710000000,  0.933959520000000,  0.475130460000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.059054926588599,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.111061552608098,     0.150881919075337 ] # b*  - [     0.000000000000000,    -0.111061552608098,     0.150881919075337 ] # c*unit_cell:  lattice:  - [    16.933388250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.004016030000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.627699370000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.127810570000000,  0.002122510000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.872189430000000,  0.002122510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.627810570000000,  0.502122510000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.372189430000000,  0.502122510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Sb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.502084450000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.502084450000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.637968150000000,  0.767489170000000,  0.002087110000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.362031850000000,  0.232510830000000,  0.002087110000000 ]    mass: 121.760000    reduced_to: 8  - symbol: Sb # 9    coordinates: [  0.862031850000000,  0.767489170000000,  0.002087110000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.137968150000000,  0.232510830000000,  0.002087110000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.922716070000000,  0.385671680000000,  0.002083520000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.577283930000000,  0.385671680000000,  0.002083520000000 ]    mass: 121.760000    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.422716070000000,  0.614328320000000,  0.002083520000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.077283930000000,  0.614328320000000,  0.002083520000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.002084450000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.002084450000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 17    coordinates: [  0.637968150000000,  0.267489170000000,  0.502087110000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 18    coordinates: [  0.362031850000000,  0.732510830000000,  0.502087110000000 ]    mass: 121.760000    reduced_to: 8  - symbol: Sb # 19    coordinates: [  0.862031850000000,  0.267489170000000,  0.502087110000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 20    coordinates: [  0.137968150000000,  0.732510830000000,  0.502087110000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 21    coordinates: [  0.922716070000000,  0.885671680000000,  0.502083520000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 22    coordinates: [  0.577283930000000,  0.885671680000000,  0.502083520000000 ]    mass: 121.760000    reduced_to: 12  - symbol: Sb # 23    coordinates: [  0.422716070000000,  0.114328320000000,  0.502083520000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 24    coordinates: [  0.077283930000000,  0.114328320000000,  0.502083520000000 ]    mass: 121.760000    reduced_to: 14  - symbol: O  # 25    coordinates: [  0.867300670000000,  0.270579240000000,  0.799630920000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.632699330000000,  0.270579240000000,  0.799630920000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.367300670000000,  0.729420760000000,  0.799630920000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.132699330000000,  0.729420760000000,  0.799630920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.812748880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.812748880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.651140850000000,  0.552568300000000,  0.002078740000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.886768360000000,  0.984539280000000,  0.002093760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.386768360000000,  0.015460720000000,  0.002093760000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.815916400000000,  0.002072060000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.489854020000000,  0.225739850000000,  0.002086430000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.348859150000000,  0.447431700000000,  0.002078740000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.989854020000000,  0.774260150000000,  0.002086430000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.113231640000000,  0.015460720000000,  0.002093760000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.848859150000000,  0.552568300000000,  0.002078740000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.151140850000000,  0.447431700000000,  0.002078740000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.184083600000000,  0.002072060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.010145980000000,  0.225739850000000,  0.002086430000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.613231640000000,  0.984539280000000,  0.002093760000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.510145980000000,  0.774260150000000,  0.002086430000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.191421710000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.191421710000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.867304290000000,  0.270585470000000,  0.204544990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.632695710000000,  0.270585470000000,  0.204544990000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.367304290000000,  0.729414530000000,  0.204544990000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.132695710000000,  0.729414530000000,  0.204544990000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.867300670000000,  0.770579240000000,  0.299630920000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.632699330000000,  0.770579240000000,  0.299630920000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 53    coordinates: [  0.367300670000000,  0.229420760000000,  0.299630920000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 54    coordinates: [  0.132699330000000,  0.229420760000000,  0.299630920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.312748880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.312748880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 57    coordinates: [  0.651140850000000,  0.052568300000000,  0.502078740000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 58    coordinates: [  0.886768360000000,  0.484539280000000,  0.502093760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 59    coordinates: [  0.386768360000000,  0.515460720000000,  0.502093760000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.315916400000000,  0.502072060000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 61    coordinates: [  0.489854020000000,  0.725739850000000,  0.502086430000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 62    coordinates: [  0.348859150000000,  0.947431700000000,  0.502078740000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 63    coordinates: [  0.989854020000000,  0.274260150000000,  0.502086430000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.113231640000000,  0.515460720000000,  0.502093760000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 65    coordinates: [  0.848859150000000,  0.052568300000000,  0.502078740000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 66    coordinates: [  0.151140850000000,  0.947431700000000,  0.502078740000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 67    coordinates: [  0.250000000000000,  0.684083600000000,  0.502072060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.010145980000000,  0.725739850000000,  0.502086430000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 69    coordinates: [  0.613231640000000,  0.484539280000000,  0.502093760000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 70    coordinates: [  0.510145980000000,  0.274260150000000,  0.502086430000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.691421710000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.000000000000000,  0.691421710000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 73    coordinates: [  0.867304290000000,  0.770585470000000,  0.704544990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 74    coordinates: [  0.632695710000000,  0.770585470000000,  0.704544990000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 75    coordinates: [  0.367304290000000,  0.229414530000000,  0.704544990000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 76    coordinates: [  0.132695710000000,  0.229414530000000,  0.704544990000000 ]    mass: 15.999400    reduced_to: 50supercell:  lattice:  - [    16.933388250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.004016030000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.627699370000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.127810570000000,  0.002122510000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.872189430000000,  0.002122510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.627810570000000,  0.502122510000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.372189430000000,  0.502122510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Sb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.502084450000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.502084450000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.637968150000000,  0.767489170000000,  0.002087110000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.362031850000000,  0.232510830000000,  0.002087110000000 ]    mass: 121.760000    reduced_to: 8  - symbol: Sb # 9    coordinates: [  0.862031850000000,  0.767489170000000,  0.002087110000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.137968150000000,  0.232510830000000,  0.002087110000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.922716070000000,  0.385671680000000,  0.002083520000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.577283930000000,  0.385671680000000,  0.002083520000000 ]    mass: 121.760000    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.422716070000000,  0.614328320000000,  0.002083520000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.077283930000000,  0.614328320000000,  0.002083520000000 ]    mass: 121.760000    reduced_to: 14  - 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