# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8484854b-fedf-4e82-811f-fe1c96012e56/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 Na3Sb3(AsO7)2 / P2_1/c (14) / materials id 556577](https://mdr.nims.go.jp/datasets/dd569603-1e19-4e07-9b02-9527314362bb)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.478081500000000,     0.000000000000000,    -0.015756890000000 ] # a  - [     0.000000000000000,     7.309031700000000,     0.000000000000000 ] # b  - [    -3.730853470000000,     0.000000000000000,    12.018556940000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.964182100000000,  0.289081280000000,  0.067774350000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.035817900000000,  0.710918720000000,  0.932225650000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.964182100000000,  0.210918720000000,  0.567774350000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.035817900000000,  0.789081280000000,  0.432225650000000 ]    mass: 22.989769  - symbol: Sb # 7    coordinates: [  0.476115730000000,  0.758847640000000,  0.246548280000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.476115730000000,  0.741152360000000,  0.746548280000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.523884270000000,  0.241152360000000,  0.753451720000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.523884270000000,  0.258847640000000,  0.253451720000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: As # 13    coordinates: [  0.084488800000000,  0.235001930000000,  0.839194300000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.084488800000000,  0.264998070000000,  0.339194300000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.915511200000000,  0.735001930000000,  0.660805700000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.915511200000000,  0.764998070000000,  0.160805700000000 ]    mass: 74.921600  - symbol: O  # 17    coordinates: [  0.571812950000000,  0.004955920000000,  0.303620720000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.182889720000000,  0.469322530000000,  0.405383520000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.794525800000000,  0.722231110000000,  0.261892600000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.890608440000000,  0.902300550000000,  0.570482570000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.830711900000000,  0.187372520000000,  0.754534460000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.463565750000000,  0.204701460000000,  0.093896180000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.182889720000000,  0.030677470000000,  0.905383520000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.817110280000000,  0.969322530000000,  0.094616480000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.109391560000000,  0.402300550000000,  0.929517430000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.604121800000000,  0.190717340000000,  0.916678990000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.169288100000000,  0.687372520000000,  0.745465540000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.830711900000000,  0.312627480000000,  0.254534460000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.205474200000000,  0.222231110000000,  0.238107400000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.109391560000000,  0.097699450000000,  0.429517430000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.428187050000000,  0.995044080000000,  0.696379280000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.817110280000000,  0.530677470000000,  0.594616480000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.536434250000000,  0.795298540000000,  0.906103820000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.428187050000000,  0.504955920000000,  0.196379280000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.604121800000000,  0.309282660000000,  0.416678990000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.890608440000000,  0.597699450000000,  0.070482570000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.794525800000000,  0.777768890000000,  0.761892600000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.395878200000000,  0.690717340000000,  0.583321010000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.205474200000000,  0.277768890000000,  0.738107400000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.536434250000000,  0.704701460000000,  0.406103820000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.571812950000000,  0.495044080000000,  0.803620720000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.463565750000000,  0.295298540000000,  0.593896180000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.395878200000000,  0.809282660000000,  0.083321010000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.169288100000000,  0.812627480000000,  0.245465540000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.154483333982873,     0.000000000000000,     0.047955398100162 ] # a*  - [     0.000000000000000,     0.136817028718045,     0.000000000000000 ] # b*  - [     0.000202534872743,     0.000000000000000,     0.083267536437929 ] # c*unit_cell:  lattice:  - [     6.478081500000000,     0.000000000000000,    -0.015756890000000 ] # a  - [     0.000000000000000,     7.309031700000000,     0.000000000000000 ] # b  - [    -3.730853470000000,     0.000000000000000,    12.018556940000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.964182100000000,  0.289081280000000,  0.067774350000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.035817900000000,  0.710918720000000,  0.932225650000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.964182100000000,  0.210918720000000,  0.567774350000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.035817900000000,  0.789081280000000,  0.432225650000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.476115730000000,  0.758847640000000,  0.246548280000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.476115730000000,  0.741152360000000,  0.746548280000000 ]    mass: 121.760000    reduced_to: 8  - symbol: Sb # 9    coordinates: [  0.523884270000000,  0.241152360000000,  0.753451720000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.523884270000000,  0.258847640000000,  0.253451720000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 12  - symbol: As # 13    coordinates: [  0.084488800000000,  0.235001930000000,  0.839194300000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.084488800000000,  0.264998070000000,  0.339194300000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.915511200000000,  0.735001930000000,  0.660805700000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.915511200000000,  0.764998070000000,  0.160805700000000 ]    mass: 74.921600    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.571812950000000,  0.004955920000000,  0.303620720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.182889720000000,  0.469322530000000,  0.405383520000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.794525800000000,  0.722231110000000,  0.261892600000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.890608440000000,  0.902300550000000,  0.570482570000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.830711900000000,  0.187372520000000,  0.754534460000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.463565750000000,  0.204701460000000,  0.093896180000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.182889720000000,  0.030677470000000,  0.905383520000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.817110280000000,  0.969322530000000,  0.094616480000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.109391560000000,  0.402300550000000,  0.929517430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.604121800000000,  0.190717340000000,  0.916678990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.169288100000000,  0.687372520000000,  0.745465540000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.830711900000000,  0.312627480000000,  0.254534460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.205474200000000,  0.222231110000000,  0.238107400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.109391560000000,  0.097699450000000,  0.429517430000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.428187050000000,  0.995044080000000,  0.696379280000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.817110280000000,  0.530677470000000,  0.594616480000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.536434250000000,  0.795298540000000,  0.906103820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.428187050000000,  0.504955920000000,  0.196379280000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.604121800000000,  0.309282660000000,  0.416678990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.890608440000000,  0.597699450000000,  0.070482570000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.794525800000000,  0.777768890000000,  0.761892600000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.395878200000000,  0.690717340000000,  0.583321010000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.205474200000000,  0.277768890000000,  0.738107400000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.536434250000000,  0.704701460000000,  0.406103820000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.571812950000000,  0.495044080000000,  0.803620720000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.463565750000000,  0.295298540000000,  0.593896180000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.395878200000000,  0.809282660000000,  0.083321010000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.169288100000000,  0.812627480000000,  0.245465540000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    12.956163000000000,     0.000000000000000,    -0.031513780000000 ] # a  - [     0.000000000000000,     7.309031700000000,     0.000000000000000 ] # b  - [    -3.730853470000000,     0.000000000000000,    12.018556940000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.482091050000000,  0.289081280000000,  0.067774350000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.982091050000000,  0.289081280000000,  0.067774350000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.017908950000000,  0.710918720000000,  0.932225650000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.517908950000000,  0.710918720000000,  0.932225650000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.482091050000000,  0.210918720000000,  0.567774350000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.982091050000000,  0.210918720000000,  0.567774350000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.017908950000000,  0.789081280000000,  0.432225650000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.517908950000000,  0.789081280000000,  0.432225650000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Sb # 13    coordinates: [  0.238057865000000,  0.758847640000000,  0.246548280000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.738057865000000,  0.758847640000000,  0.246548280000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 15    coordinates: [  0.238057865000000,  0.741152360000000,  0.746548280000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.738057865000000,  0.741152360000000,  0.746548280000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 17    coordinates: [  0.261942135000000,  0.241152360000000,  0.753451720000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.761942135000000,  0.241152360000000,  0.753451720000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 19    coordinates: [  0.261942135000000,  0.258847640000000,  0.253451720000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.761942135000000,  0.258847640000000,  0.253451720000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: As # 25    coordinates: [  0.042244400000000,  0.235001930000000,  0.839194300000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.542244400000000,  0.235001930000000,  0.839194300000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.042244400000000,  0.264998070000000,  0.339194300000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.542244400000000,  0.264998070000000,  0.339194300000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 29    coordinates: [  0.457755600000000,  0.735001930000000,  0.660805700000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.957755600000000,  0.735001930000000,  0.660805700000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 31    coordinates: [  0.457755600000000,  0.764998070000000,  0.160805700000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.957755600000000,  0.764998070000000,  0.160805700000000 ]    mass: 74.921600    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.285906475000000,  0.004955920000000,  0.303620720000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.785906475000000,  0.004955920000000,  0.303620720000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.091444860000000,  0.469322530000000,  0.405383520000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.591444860000000,  0.469322530000000,  0.405383520000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.397262900000000,  0.722231110000000,  0.261892600000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.897262900000000,  0.722231110000000,  0.261892600000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.445304220000000,  0.902300550000000,  0.570482570000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.945304220000000,  0.902300550000000,  0.570482570000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.415355950000000,  0.187372520000000,  0.754534460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.915355950000000,  0.187372520000000,  0.754534460000000 ]    mass: 15.999400    reduced_to: 41  - 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