# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f025b3d5-4c5a-408c-a10b-d9749e201b26/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 Na2Sb4O11 / R-3c (167) / materials id 780683](https://mdr.nims.go.jp/datasets/08f6183c-1373-40bf-a346-cd9c9e9cf84b)

## 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:  - [     3.131146250000003,     1.807768129999998,    11.927234379999987 ] # a  - [    -3.131146249999997,     1.807768129999998,    11.927234379999987 ] # b  - [     0.000000000000003,    -3.615536260000002,    11.927234379999987 ] # c  points:  - symbol: Na # 1    coordinates: [  0.668109470000000,  0.668109480000001,  0.668109470000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.168109480000000,  0.168109470000001,  0.168109480000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.831890520000000,  0.831890530000001,  0.831890520000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.331890530000000,  0.331890520000002,  0.331890530000000 ]    mass: 22.989769  - symbol: Sb # 5    coordinates: [  0.750000000000000,  0.110946000000001,  0.389054010000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.110945990000000,  0.389054020000001,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.889054010000000,  0.610945980000002,  0.250000000000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.250000000000000,  0.889054000000002,  0.610945990000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.389054010000000,  0.750000010000001,  0.110945990000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.610945990000000,  0.249999990000002,  0.889054010000000 ]    mass: 121.760000  - symbol: O  # 13    coordinates: [  0.293153960000000,  0.742650260000001,  0.050472710000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.490802430000000,  0.009197580000001,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.094115090000000,  0.094115080000001,  0.094115090000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.742650270000000,  0.050472700000001,  0.293153960000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.550472700000000,  0.242650260000002,  0.793153950000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.757349740000000,  0.206846050000001,  0.449527300000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.509197570000002,  0.990802420000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.050472710000000,  0.293153950000001,  0.742650270000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.206846050000000,  0.449527300000001,  0.757349740000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.405884910000000,  0.405884910000001,  0.405884910000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.594115090000000,  0.594115090000002,  0.594115090000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.793153950000000,  0.550472700000002,  0.242650260000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.949527290000000,  0.706846050000002,  0.257349730000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.750000000000000,  0.490802430000001,  0.009197580000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.242650260000000,  0.793153950000002,  0.550472700000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.449527300000000,  0.757349740000001,  0.206846050000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.257349730000000,  0.949527300000002,  0.706846040000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.905884910000000,  0.905884920000002,  0.905884910000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.009197580000000,  0.750000000000001,  0.490802430000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.509197570000000,  0.990802420000002,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.706846040000000,  0.257349740000002,  0.949527290000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.990802420000000,  0.250000000000002,  0.509197570000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.159685929713440,     0.092194714521639,     0.027947244324491 ] # a*  - [    -0.159685929713440,     0.092194714521639,     0.027947244324491 ] # b*  - [     0.000000000000000,    -0.184389429043277,     0.027947244324491 ] # c*unit_cell:  lattice:  - [     6.262292500000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.131146250000000,     5.423304390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    35.781703139999998 ] # c  points:  - symbol: Na # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.334776140000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.501442810000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.498557190000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.665223860000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.668109470000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.834776140000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.831890530000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.998557190000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.001442810000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.168109470000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.165223860000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.331890530000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Sb # 13    coordinates: [  0.333333330000000,  0.027612660000000,  0.416666670000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.694279320000000,  0.666666670000000,  0.416666670000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.305720680000000,  0.333333330000000,  0.583333330000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.666666670000000,  0.972387340000000,  0.583333330000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.972387340000000,  0.305720680000000,  0.416666670000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.027612660000000,  0.694279320000000,  0.583333330000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.000000000000000,  0.360945990000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 22    coordinates: [  0.360945990000000,  0.000000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 24    coordinates: [  0.972387340000000,  0.666666670000000,  0.916666670000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 25    coordinates: [  0.333333330000000,  0.305720680000000,  0.916666670000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 27    coordinates: [  0.639054010000000,  0.639054010000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 28    coordinates: [  0.694279320000000,  0.027612660000000,  0.916666670000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 29    coordinates: [  0.666666670000000,  0.694279320000000,  0.083333330000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 30    coordinates: [  0.027612660000000,  0.333333330000000,  0.083333330000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 32    coordinates: [  0.639054010000000,  0.000000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 33    coordinates: [  0.000000000000000,  0.639054010000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 35    coordinates: [  0.305720680000000,  0.972387340000000,  0.083333330000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 36    coordinates: [  0.360945990000000,  0.360945990000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 20  - symbol: O  # 37    coordinates: [  0.931061650000000,  0.311619600000000,  0.362092310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.074135760000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.427448420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.380557960000000,  0.068938350000000,  0.362092310000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.021713730000000,  0.735605020000000,  0.528758970000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.286108710000000,  0.021713730000000,  0.471241030000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.666666670000000,  0.592530910000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.688380400000000,  0.619442040000000,  0.362092310000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.735605020000000,  0.713891290000000,  0.471241030000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.405884910000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.594115090000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.264394980000000,  0.286108710000000,  0.528758970000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.311619600000000,  0.380557960000000,  0.637907690000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.333333330000000,  0.407469090000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.713891290000000,  0.978286270000000,  0.528758970000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.978286270000000,  0.264394980000000,  0.471241030000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.619442040000000,  0.931061650000000,  0.637907690000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.333333330000000,  0.666666670000000,  0.572551580000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.592530910000000,  0.925864240000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.925864240000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.068938350000000,  0.688380400000000,  0.637907690000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.407469090000000,  0.074135760000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.597728310000000,  0.644952940000000,  0.695425640000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 60    coordinates: [  0.740802420000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 61    coordinates: [  0.333333330000000,  0.666666670000000,  0.760781760000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 62    coordinates: [  0.047224620000000,  0.402271690000000,  0.695425640000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 63    coordinates: [  0.688380400000000,  0.068938350000000,  0.862092310000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 64    coordinates: [  0.952775380000000,  0.355047060000000,  0.804574360000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 65    coordinates: [  0.333333330000000,  0.925864240000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 66    coordinates: [  0.355047060000000,  0.952775380000000,  0.695425640000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 67    coordinates: [  0.402271690000000,  0.047224620000000,  0.804574360000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 68    coordinates: [  0.666666670000000,  0.333333330000000,  0.739218240000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 69    coordinates: [  0.666666670000000,  0.333333330000000,  0.927448420000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 70    coordinates: [  0.931061650000000,  0.619442040000000,  0.862092310000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 71    coordinates: [  0.978286270000000,  0.713891290000000,  0.971241030000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 72    coordinates: [  0.000000000000000,  0.740802420000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 73    coordinates: [  0.380557960000000,  0.311619600000000,  0.862092310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 74    coordinates: [  0.644952940000000,  0.597728310000000,  0.804574360000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 75    coordinates: [  0.286108710000000,  0.264394980000000,  0.971241030000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.905884910000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 77    coordinates: [  0.259197580000000,  0.259197580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.592530910000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 79    coordinates: [  0.735605020000000,  0.021713730000000,  0.971241030000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 80    coordinates: [  0.074135760000000,  0.407469090000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 81    coordinates: [  0.264394980000000,  0.978286270000000,  0.028758970000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 82    coordinates: [  0.407469090000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.094115090000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 84    coordinates: [  0.713891290000000,  0.735605020000000,  0.028758970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 85    coordinates: [  0.355047060000000,  0.402271690000000,  0.195425640000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 86    coordinates: [  0.619442040000000,  0.688380400000000,  0.137907690000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 87    coordinates: [  0.000000000000000,  0.259197580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 88    coordinates: [  0.021713730000000,  0.286108710000000,  0.028758970000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 89    coordinates: [  0.068938350000000,  0.380557960000000,  0.137907690000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 90    coordinates: [  0.333333330000000,  0.666666670000000,  0.072551580000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 91    coordinates: [  0.333333330000000,  0.666666670000000,  0.260781760000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 92    coordinates: [  0.597728310000000,  0.952775380000000,  0.195425640000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 93    coordinates: [  0.644952940000000,  0.047224620000000,  0.304574360000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 94    coordinates: [  0.666666670000000,  0.074135760000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 95    coordinates: [  0.047224620000000,  0.644952940000000,  0.195425640000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 96    coordinates: [  0.311619600000000,  0.931061650000000,  0.137907690000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 97    coordinates: [  0.952775380000000,  0.597728310000000,  0.304574360000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 98    coordinates: [  0.666666670000000,  0.333333330000000,  0.239218240000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 99    coordinates: [  0.925864240000000,  0.592530910000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 100    coordinates: [  0.259197580000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 101    coordinates: [  0.402271690000000,  0.355047060000000,  0.304574360000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 102    coordinates: [  0.740802420000000,  0.740802420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 58supercell:  lattice:  - [     6.262292500000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.131146250000000,     5.423304390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    35.781703139999998 ] # c  points:  - symbol: Na # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.334776140000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.501442810000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.498557190000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.665223860000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.668109470000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.834776140000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.831890530000000 ]    mass: 22.989769    reduced_to: 3  - 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