# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4abb80ae-a646-49ad-8ca8-42e268685808/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 KTa5O13 / Pbcm (57) / materials id 27169](https://mdr.nims.go.jp/datasets/8b045a54-6501-4025-a7fb-a196cc476dc2)

## 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: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.666824030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.729217000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.911547100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.398753570000000,  0.746162930000000,  0.388263080000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.398753570000000,  0.753837070000000,  0.611736920000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.601246430000000,  0.246162930000000,  0.111736920000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.601246430000000,  0.253837070000000,  0.888263080000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.601246430000000,  0.253837070000000,  0.611736920000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.601246430000000,  0.246162930000000,  0.388263080000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.398753570000000,  0.753837070000000,  0.888263080000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.398753570000000,  0.746162930000000,  0.111736920000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.406716530000000,  0.995197910000000,  0.365303690000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.406716530000000,  0.504802090000000,  0.634696310000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.593283470000000,  0.495197910000000,  0.134696310000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.593283470000000,  0.004802090000000,  0.865303690000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.593283470000000,  0.004802090000000,  0.634696310000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.593283470000000,  0.495197910000000,  0.365303690000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.406716530000000,  0.504802090000000,  0.865303690000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.406716530000000,  0.995197910000000,  0.134696310000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.362545990000000,  0.374158550000000,  0.487080360000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.362545990000000,  0.125841450000000,  0.512919640000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.633467030000000,  0.652326800000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.637454010000000,  0.874158550000000,  0.012919640000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.637454010000000,  0.625841450000000,  0.512919640000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.637454010000000,  0.874158550000000,  0.487080360000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.362545990000000,  0.125841450000000,  0.987080360000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.362545990000000,  0.374158550000000,  0.012919640000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.091030610000000,  0.483811930000000,  0.136256320000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.091030610000000,  0.016188070000000,  0.863743680000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.908969390000000,  0.983811930000000,  0.363743680000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.908969390000000,  0.516188070000000,  0.636256320000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.908969390000000,  0.516188070000000,  0.863743680000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.908969390000000,  0.983811930000000,  0.136256320000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.091030610000000,  0.016188070000000,  0.636256320000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.091030610000000,  0.483811930000000,  0.363743680000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.132279740000000,  0.218883650000000,  0.125648050000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.132279740000000,  0.281116350000000,  0.874351950000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.867720260000000,  0.718883650000000,  0.374351950000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.867720260000000,  0.781116350000000,  0.625648050000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.867720260000000,  0.781116350000000,  0.874351950000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.867720260000000,  0.718883650000000,  0.125648050000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.132279740000000,  0.281116350000000,  0.625648050000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.132279740000000,  0.218883650000000,  0.374351950000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.129495750000000,  0.605653950000000,  0.996247150000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.129495750000000,  0.894346050000000,  0.003752850000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.870504250000000,  0.105653950000000,  0.503752850000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.870504250000000,  0.394346050000000,  0.496247150000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.870504250000000,  0.394346050000000,  0.003752850000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.870504250000000,  0.105653950000000,  0.996247150000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.129495750000000,  0.894346050000000,  0.496247150000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.129495750000000,  0.605653950000000,  0.503752850000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.366532970000000,  0.347673200000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.366532970000000,  0.152326800000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.633467030000000,  0.847673200000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.637454010000000,  0.625841450000000,  0.987080360000000 ]    mass: 15.999400  - symbol: K  # 53    coordinates: [  0.800332280000000,  0.326303660000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 54    coordinates: [  0.800332280000000,  0.173696340000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 55    coordinates: [  0.199667720000000,  0.826303660000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 56    coordinates: [  0.199667720000000,  0.673696340000000,  0.250000000000000 ]    mass: 39.098300  - symbol: Ta # 57    coordinates: [  0.337089090000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 58    coordinates: [  0.662910910000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 59    coordinates: [  0.662910910000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 60    coordinates: [  0.337089090000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 61    coordinates: [  0.346555080000000,  0.366111980000000,  0.363023900000000 ]    mass: 180.947880  - symbol: Ta # 62    coordinates: [  0.346555080000000,  0.133888020000000,  0.636976100000000 ]    mass: 180.947880  - symbol: Ta # 63    coordinates: [  0.653444920000000,  0.866111980000000,  0.136976100000000 ]    mass: 180.947880  - symbol: Ta # 64    coordinates: [  0.653444920000000,  0.633888020000000,  0.863023900000000 ]    mass: 180.947880  - symbol: Ta # 65    coordinates: [  0.653444920000000,  0.633888020000000,  0.636976100000000 ]    mass: 180.947880  - symbol: Ta # 66    coordinates: [  0.653444920000000,  0.866111980000000,  0.363023900000000 ]    mass: 180.947880  - symbol: Ta # 67    coordinates: [  0.346555080000000,  0.133888020000000,  0.863023900000000 ]    mass: 180.947880  - symbol: Ta # 68    coordinates: [  0.346555080000000,  0.366111980000000,  0.136976100000000 ]    mass: 180.947880  - symbol: Ta # 69    coordinates: [  0.159114110000000,  0.063362200000000,  0.424817910000000 ]    mass: 180.947880  - symbol: Ta # 70    coordinates: [  0.159114110000000,  0.436637800000000,  0.575182090000000 ]    mass: 180.947880  - symbol: Ta # 71    coordinates: [  0.840885890000000,  0.563362200000000,  0.075182090000000 ]    mass: 180.947880  - symbol: Ta # 72    coordinates: [  0.840885890000000,  0.936637800000000,  0.924817910000000 ]    mass: 180.947880  - symbol: Ta # 73    coordinates: [  0.840885890000000,  0.936637800000000,  0.575182090000000 ]    mass: 180.947880  - symbol: Ta # 74    coordinates: [  0.840885890000000,  0.563362200000000,  0.424817910000000 ]    mass: 180.947880  - symbol: Ta # 75    coordinates: [  0.159114110000000,  0.436637800000000,  0.924817910000000 ]    mass: 180.947880  - symbol: Ta # 76    coordinates: [  0.159114110000000,  0.063362200000000,  0.075182090000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.176465687783144,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.093203446253347,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.059131195631416 ] # c*unit_cell:  lattice:  - [     5.666824030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.729217000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.911547100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.398753570000000,  0.746162930000000,  0.388263080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.398753570000000,  0.753837070000000,  0.611736920000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.601246430000000,  0.246162930000000,  0.111736920000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.601246430000000,  0.253837070000000,  0.888263080000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.601246430000000,  0.253837070000000,  0.611736920000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.601246430000000,  0.246162930000000,  0.388263080000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.398753570000000,  0.753837070000000,  0.888263080000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.398753570000000,  0.746162930000000,  0.111736920000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.406716530000000,  0.995197910000000,  0.365303690000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.406716530000000,  0.504802090000000,  0.634696310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.593283470000000,  0.495197910000000,  0.134696310000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.593283470000000,  0.004802090000000,  0.865303690000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.593283470000000,  0.004802090000000,  0.634696310000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.593283470000000,  0.495197910000000,  0.365303690000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.406716530000000,  0.504802090000000,  0.865303690000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.406716530000000,  0.995197910000000,  0.134696310000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.362545990000000,  0.374158550000000,  0.487080360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.362545990000000,  0.125841450000000,  0.512919640000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.633467030000000,  0.652326800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.637454010000000,  0.874158550000000,  0.012919640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.637454010000000,  0.625841450000000,  0.512919640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.637454010000000,  0.874158550000000,  0.487080360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.362545990000000,  0.125841450000000,  0.987080360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.362545990000000,  0.374158550000000,  0.012919640000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.091030610000000,  0.483811930000000,  0.136256320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.091030610000000,  0.016188070000000,  0.863743680000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.908969390000000,  0.983811930000000,  0.363743680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.908969390000000,  0.516188070000000,  0.636256320000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.908969390000000,  0.516188070000000,  0.863743680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.908969390000000,  0.983811930000000,  0.136256320000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.091030610000000,  0.016188070000000,  0.636256320000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.091030610000000,  0.483811930000000,  0.363743680000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.132279740000000,  0.218883650000000,  0.125648050000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.132279740000000,  0.281116350000000,  0.874351950000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.867720260000000,  0.718883650000000,  0.374351950000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.867720260000000,  0.781116350000000,  0.625648050000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.867720260000000,  0.781116350000000,  0.874351950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.867720260000000,  0.718883650000000,  0.125648050000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.132279740000000,  0.281116350000000,  0.625648050000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.132279740000000,  0.218883650000000,  0.374351950000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.129495750000000,  0.605653950000000,  0.996247150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.129495750000000,  0.894346050000000,  0.003752850000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.870504250000000,  0.105653950000000,  0.503752850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.870504250000000,  0.394346050000000,  0.496247150000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.870504250000000,  0.394346050000000,  0.003752850000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.870504250000000,  0.105653950000000,  0.996247150000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.129495750000000,  0.894346050000000,  0.496247150000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.129495750000000,  0.605653950000000,  0.503752850000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.366532970000000,  0.347673200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.366532970000000,  0.152326800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.633467030000000,  0.847673200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.637454010000000,  0.625841450000000,  0.987080360000000 ]    mass: 15.999400    reduced_to: 52  - symbol: K  # 53    coordinates: [  0.800332280000000,  0.326303660000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 54    coordinates: [  0.800332280000000,  0.173696340000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 54  - symbol: K  # 55    coordinates: [  0.199667720000000,  0.826303660000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.199667720000000,  0.673696340000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 56  - symbol: Ta # 57    coordinates: [  0.337089090000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.662910910000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 59    coordinates: [  0.662910910000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 59  - symbol: Ta # 60    coordinates: [  0.337089090000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 60  - symbol: Ta # 61    coordinates: [  0.346555080000000,  0.366111980000000,  0.363023900000000 ]    mass: 180.947880    reduced_to: 61  - symbol: Ta # 62    coordinates: [  0.346555080000000,  0.133888020000000,  0.636976100000000 ]    mass: 180.947880    reduced_to: 62  - symbol: Ta # 63    coordinates: [  0.653444920000000,  0.866111980000000,  0.136976100000000 ]    mass: 180.947880    reduced_to: 63  - symbol: Ta # 64    coordinates: [  0.653444920000000,  0.633888020000000,  0.863023900000000 ]    mass: 180.947880    reduced_to: 64  - symbol: Ta # 65    coordinates: [  0.653444920000000,  0.633888020000000,  0.636976100000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 66    coordinates: [  0.653444920000000,  0.866111980000000,  0.363023900000000 ]    mass: 180.947880    reduced_to: 66  - symbol: Ta # 67    coordinates: [  0.346555080000000,  0.133888020000000,  0.863023900000000 ]    mass: 180.947880    reduced_to: 67  - symbol: Ta # 68    coordinates: [  0.346555080000000,  0.366111980000000,  0.136976100000000 ]    mass: 180.947880    reduced_to: 68  - symbol: Ta # 69    coordinates: [  0.159114110000000,  0.063362200000000,  0.424817910000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 70    coordinates: [  0.159114110000000,  0.436637800000000,  0.575182090000000 ]    mass: 180.947880    reduced_to: 70  - symbol: Ta # 71    coordinates: [  0.840885890000000,  0.563362200000000,  0.075182090000000 ]    mass: 180.947880    reduced_to: 71  - symbol: Ta # 72    coordinates: [  0.840885890000000,  0.936637800000000,  0.924817910000000 ]    mass: 180.947880    reduced_to: 72  - symbol: Ta # 73    coordinates: [  0.840885890000000,  0.936637800000000,  0.575182090000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 74    coordinates: [  0.840885890000000,  0.563362200000000,  0.424817910000000 ]    mass: 180.947880    reduced_to: 74  - symbol: Ta # 75    coordinates: [  0.159114110000000,  0.436637800000000,  0.924817910000000 ]    mass: 180.947880    reduced_to: 75  - symbol: Ta # 76    coordinates: [  0.159114110000000,  0.063362200000000,  0.075182090000000 ]    mass: 180.947880    reduced_to: 76supercell:  lattice:  - 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