# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f3d7198-527b-46d3-8fab-5b2ccf3dbe1a/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 Na2Ta4O11 / R-3c (167) / materials id 3285](https://mdr.nims.go.jp/datasets/f2f6b599-4d0c-459a-90c8-cecf7fdccd7f)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.101621813333336,     1.790722189999998,    12.264215659999987 ] # a  - [    -3.101621816666663,     1.790722189999998,    12.264215659999987 ] # b  - [     0.000000003333337,    -3.581444380000002,    12.264215659999987 ] # c  points:  - symbol: O  # 1    coordinates: [  0.438912220000000,  0.222908720000001,  0.745998600000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.222908720000000,  0.745998600000001,  0.438912220000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.745998600000000,  0.438912220000001,  0.222908720000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.061087790000000,  0.754001410000001,  0.277091280000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.754001410000000,  0.277091280000001,  0.061087790000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.277091280000000,  0.061087790000001,  0.754001410000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.561087780000000,  0.777091280000002,  0.254001400000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.777091280000000,  0.254001400000002,  0.561087780000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.254001400000000,  0.561087780000002,  0.777091280000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.938912210000000,  0.245998590000002,  0.722908720000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.245998590000000,  0.722908720000002,  0.938912210000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.722908720000000,  0.938912210000002,  0.245998590000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.500292630000000,  0.250000000000002,  0.999707360000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.999707360000000,  0.500292630000002,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.999707360000002,  0.500292630000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.499707370000000,  0.750000000000001,  0.000292640000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.000292640000000,  0.499707370000001,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.000292640000001,  0.499707370000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.094409410000000,  0.094409400000001,  0.094409410000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.405590590000000,  0.405590590000001,  0.405590590000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.905590590000000,  0.905590600000002,  0.905590590000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.594409410000000,  0.594409410000002,  0.594409410000000 ]    mass: 15.999400  - symbol: Na # 23    coordinates: [  0.166109070000000,  0.166109060000001,  0.166109070000000 ]    mass: 22.989769  - symbol: Na # 24    coordinates: [  0.333890940000000,  0.333890940000001,  0.333890940000000 ]    mass: 22.989769  - symbol: Na # 25    coordinates: [  0.833890930000000,  0.833890940000002,  0.833890930000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.666109060000000,  0.666109060000002,  0.666109060000000 ]    mass: 22.989769  - symbol: Ta # 27    coordinates: [  0.615638980000000,  0.884361010000002,  0.250000000000000 ]    mass: 180.947880  - symbol: Ta # 28    coordinates: [  0.884361010000000,  0.250000000000002,  0.615638980000000 ]    mass: 180.947880  - symbol: Ta # 29    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 30    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 31    coordinates: [  0.250000000000000,  0.615638980000002,  0.884361010000000 ]    mass: 180.947880  - symbol: Ta # 32    coordinates: [  0.115638990000000,  0.750000000000001,  0.384361020000000 ]    mass: 180.947880  - symbol: Ta # 33    coordinates: [  0.384361020000000,  0.115638990000001,  0.750000000000000 ]    mass: 180.947880  - symbol: Ta # 34    coordinates: [  0.750000000000000,  0.384361020000001,  0.115638990000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.161205985069460,     0.093072319015237,     0.027179343757017 ] # a*  - [    -0.161205985069460,     0.093072318715160,     0.027179343757017 ] # b*  - [     0.000000000000000,    -0.186144637730397,     0.027179343757017 ] # c*unit_cell:  lattice:  - [     6.203243630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.101621820000000,     5.372166570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    36.792646980000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.969639040000000,  0.723274580000000,  0.469273180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.753635540000000,  0.030360960000000,  0.469273180000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.276725420000000,  0.246364460000000,  0.469273180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.697027630000000,  0.086968880000000,  0.364060160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.389941250000000,  0.302972370000000,  0.364060160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.913031120000000,  0.610058750000000,  0.364060160000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.030360960000000,  0.276725420000000,  0.530726820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.246364460000000,  0.969639040000000,  0.530726820000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.723274580000000,  0.753635540000000,  0.530726820000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.302972370000000,  0.913031120000000,  0.635939840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.610058750000000,  0.697027630000000,  0.635939840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.086968880000000,  0.389941250000000,  0.635939840000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.916959300000000,  0.583625970000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.416374030000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.666666670000000,  0.083040700000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.083040700000000,  0.416374030000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.583625970000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.333333330000000,  0.916959300000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.427742740000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.405590590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.572257260000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.594409410000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.636305710000000,  0.056607920000000,  0.802606510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.420302210000000,  0.363694290000000,  0.802606510000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 25    coordinates: [  0.943392080000000,  0.579697790000000,  0.802606510000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 26    coordinates: [  0.363694290000000,  0.420302210000000,  0.697393490000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 27    coordinates: [  0.056607920000000,  0.636305710000000,  0.697393490000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 28    coordinates: [  0.579697790000000,  0.943392080000000,  0.697393490000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 29    coordinates: [  0.697027630000000,  0.610058750000000,  0.864060160000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 30    coordinates: [  0.913031120000000,  0.302972370000000,  0.864060160000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 31    coordinates: [  0.389941250000000,  0.086968880000000,  0.864060160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 32    coordinates: [  0.969639040000000,  0.246364460000000,  0.969273180000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.276725420000000,  0.030360960000000,  0.969273180000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 34    coordinates: [  0.753635540000000,  0.723274580000000,  0.969273180000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 35    coordinates: [  0.583625970000000,  0.916959300000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 36    coordinates: [  0.083040700000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 37    coordinates: [  0.333333330000000,  0.416374030000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 38    coordinates: [  0.749707370000000,  0.749707370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 39    coordinates: [  0.250292630000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.250292630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.761076080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.738923920000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.905590590000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.927742740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 45    coordinates: [  0.302972370000000,  0.389941250000000,  0.135939840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.086968880000000,  0.697027630000000,  0.135939840000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 47    coordinates: [  0.610058750000000,  0.913031120000000,  0.135939840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 48    coordinates: [  0.030360960000000,  0.753635540000000,  0.030726820000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 49    coordinates: [  0.723274580000000,  0.969639040000000,  0.030726820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 50    coordinates: [  0.246364460000000,  0.276725420000000,  0.030726820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 51    coordinates: [  0.363694290000000,  0.943392080000000,  0.197393490000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 52    coordinates: [  0.579697790000000,  0.636305710000000,  0.197393490000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 53    coordinates: [  0.056607920000000,  0.420302210000000,  0.197393490000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 54    coordinates: [  0.636305710000000,  0.579697790000000,  0.302606510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 55    coordinates: [  0.943392080000000,  0.363694290000000,  0.302606510000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 56    coordinates: [  0.420302210000000,  0.056607920000000,  0.302606510000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 57    coordinates: [  0.250292630000000,  0.250292630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 58    coordinates: [  0.749707370000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.749707370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 60    coordinates: [  0.416374030000000,  0.083040700000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 61    coordinates: [  0.916959300000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 62    coordinates: [  0.666666670000000,  0.583625970000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.094409410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 64    coordinates: [  0.333333330000000,  0.666666670000000,  0.072257260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.238923920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.261076080000000 ]    mass: 15.999400    reduced_to: 22  - symbol: Na # 67    coordinates: [  0.666666670000000,  0.333333330000000,  0.499442400000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.333890940000000 ]    mass: 22.989769    reduced_to: 68  - symbol: Na # 69    coordinates: [  0.333333330000000,  0.666666670000000,  0.500557600000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 70    coordinates: [  0.000000000000000,  0.000000000000000,  0.666109060000000 ]    mass: 22.989769    reduced_to: 70  - symbol: Na # 71    coordinates: [  0.333333330000000,  0.666666670000000,  0.832775730000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 72    coordinates: [  0.666666670000000,  0.333333330000000,  0.667224270000000 ]    mass: 22.989769    reduced_to: 68  - symbol: Na # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.833890940000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 74    coordinates: [  0.666666670000000,  0.333333330000000,  0.999442400000000 ]    mass: 22.989769    reduced_to: 70  - symbol: Na # 75    coordinates: [  0.000000000000000,  0.000000000000000,  0.166109060000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 76    coordinates: [  0.333333330000000,  0.666666670000000,  0.000557600000000 ]    mass: 22.989769    reduced_to: 68  - symbol: Na # 77    coordinates: [  0.666666670000000,  0.333333330000000,  0.167224270000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 78    coordinates: [  0.333333330000000,  0.666666670000000,  0.332775730000000 ]    mass: 22.989769    reduced_to: 70  - symbol: Ta # 79    coordinates: [  0.032305650000000,  0.333333330000000,  0.583333330000000 ]    mass: 180.947880    reduced_to: 79  - symbol: Ta # 80    coordinates: [  0.301027680000000,  0.967694350000000,  0.583333330000000 ]    mass: 180.947880    reduced_to: 80  - symbol: Ta # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 82    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 83    coordinates: [  0.666666670000000,  0.698972320000000,  0.583333330000000 ]    mass: 180.947880    reduced_to: 83  - symbol: Ta # 84    coordinates: [  0.698972320000000,  0.032305650000000,  0.416666670000000 ]    mass: 180.947880    reduced_to: 84  - symbol: Ta # 85    coordinates: [  0.967694350000000,  0.666666670000000,  0.416666670000000 ]    mass: 180.947880    reduced_to: 85  - symbol: Ta # 86    coordinates: [  0.333333330000000,  0.301027680000000,  0.416666670000000 ]    mass: 180.947880    reduced_to: 86  - symbol: Ta # 87    coordinates: [  0.698972320000000,  0.666666670000000,  0.916666670000000 ]    mass: 180.947880    reduced_to: 79  - symbol: Ta # 88    coordinates: [  0.967694350000000,  0.301027680000000,  0.916666670000000 ]    mass: 180.947880    reduced_to: 80  - symbol: Ta # 89    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 90    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 91    coordinates: [  0.333333330000000,  0.032305650000000,  0.916666670000000 ]    mass: 180.947880    reduced_to: 83  - symbol: Ta # 92    coordinates: [  0.365638990000000,  0.365638990000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 84  - symbol: Ta # 93    coordinates: [  0.634361010000000,  0.000000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 85  - symbol: Ta # 94    coordinates: [  0.000000000000000,  0.634361010000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 86  - symbol: Ta # 95    coordinates: [  0.365638990000000,  0.000000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 79  - symbol: Ta # 96    coordinates: [  0.634361010000000,  0.634361010000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 80  - symbol: Ta # 97    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 98    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 99    coordinates: [  0.000000000000000,  0.365638990000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 83  - symbol: Ta # 100    coordinates: [  0.032305650000000,  0.698972320000000,  0.083333330000000 ]    mass: 180.947880    reduced_to: 84  - symbol: Ta # 101    coordinates: [  0.301027680000000,  0.333333330000000,  0.083333330000000 ]    mass: 180.947880    reduced_to: 85  - symbol: Ta # 102    coordinates: [  0.666666670000000,  0.967694350000000,  0.083333330000000 ]    mass: 180.947880    reduced_to: 86supercell:  lattice:  - [     6.203243630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.101621820000000,     5.372166570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    36.792646980000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.969639040000000,  0.723274580000000,  0.469273180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.753635540000000,  0.030360960000000,  0.469273180000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.276725420000000,  0.246364460000000,  0.469273180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.697027630000000,  0.086968880000000,  0.364060160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.389941250000000,  0.302972370000000,  0.364060160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.913031120000000,  0.610058750000000,  0.364060160000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.030360960000000,  0.276725420000000,  0.530726820000000 ]    mass: 15.999400    reduced_to: 7  - 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