# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a1eaaa9-5952-44fd-be7f-8e36e8bc602f/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 Na2NbAsO6 / C2/c (15) / materials id 559968](https://mdr.nims.go.jp/datasets/efa55d7a-a75b-479d-896d-5efc322d351d)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.285161350000000,    -5.440971385000000,    -0.013239020000000 ] # a  - [     7.285161350000000,     5.440971385000000,    -0.013239020000000 ] # b  - [    -2.319124130000000,     0.000000000000000,     6.968094930000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.071704160000000,  0.647577920000000,  0.938723070000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.647577920000000,  0.071704160000000,  0.438723070000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.928295840000000,  0.352422080000000,  0.061276930000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.006869670000000,  0.993130330000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.352422080000000,  0.928295840000000,  0.561276930000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.542384170000000,  0.457615830000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.993130330000000,  0.006869670000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.457615830000000,  0.542384170000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Nb # 9    coordinates: [  0.286483420000000,  0.290092940000000,  0.386120900000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.290092940000000,  0.286483420000000,  0.886120900000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.709907060000000,  0.713516580000000,  0.113879100000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.713516580000000,  0.709907060000000,  0.613879100000000 ]    mass: 92.906380  - symbol: As # 13    coordinates: [  0.317505240000000,  0.939497180000000,  0.048333810000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.939497180000000,  0.317505240000000,  0.548333810000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.060502820000000,  0.682494760000000,  0.451666190000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.682494760000000,  0.060502820000000,  0.951666190000000 ]    mass: 74.921600  - symbol: O  # 17    coordinates: [  0.320401780000000,  0.482049340000000,  0.942406160000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.679598220000000,  0.517950660000000,  0.057593840000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.787344110000000,  0.475196090000000,  0.508410970000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.158642370000000,  0.876064470000000,  0.028066090000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.692043640000000,  0.791919980000000,  0.377406190000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.307956360000000,  0.208080020000000,  0.622593810000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.362097250000000,  0.045582450000000,  0.276846150000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.876064470000000,  0.158642370000000,  0.528066090000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.208080020000000,  0.307956360000000,  0.122593810000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.791919980000000,  0.692043640000000,  0.877406190000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.954417550000000,  0.637902750000000,  0.223153850000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.517950660000000,  0.679598220000000,  0.557593840000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.524803910000000,  0.212655890000000,  0.991589030000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.284275240000000,  0.040989120000000,  0.870711550000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.040989120000000,  0.284275240000000,  0.370711550000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.841357630000000,  0.123935530000000,  0.971933910000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.475196090000000,  0.787344110000000,  0.008410970000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.715724760000000,  0.959010880000000,  0.129288450000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.123935530000000,  0.841357630000000,  0.471933910000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.482049340000000,  0.320401780000000,  0.442406160000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.637902750000000,  0.954417550000000,  0.723153850000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.959010880000000,  0.715724760000000,  0.629288450000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.212655890000000,  0.524803910000000,  0.491589030000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.045582450000000,  0.362097250000000,  0.776846150000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.068674195298625,    -0.091895355556993,     0.022856173032272 ] # a*  - [     0.068674195298625,     0.091895355556993,     0.022856173032272 ] # b*  - [     0.000260954838927,     0.000000000000000,     0.143598099152733 ] # c*unit_cell:  lattice:  - [    14.570322700000000,     0.000000000000000,    -0.026478040000000 ] # a  - [     0.000000000000000,    10.881942770000000,     0.000000000000000 ] # b  - [    -2.319124130000000,     0.000000000000000,     6.968094930000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.859641040000000,  0.787936880000000,  0.938723070000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.859641040000000,  0.212063120000000,  0.438723070000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.140358960000000,  0.212063120000000,  0.061276930000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.993130330000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.140358960000000,  0.787936880000000,  0.561276930000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.457615830000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.006869670000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.542384170000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.359641040000000,  0.287936880000000,  0.938723070000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.359641040000000,  0.712063120000000,  0.438723070000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.640358960000000,  0.712063120000000,  0.061276930000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.493130330000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.640358960000000,  0.287936880000000,  0.561276930000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.957615830000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.506869670000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.042384170000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Nb # 17    coordinates: [  0.788288180000000,  0.501804760000000,  0.386120900000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.788288180000000,  0.498195240000000,  0.886120900000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 19    coordinates: [  0.211711820000000,  0.501804760000000,  0.113879100000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.211711820000000,  0.498195240000000,  0.613879100000000 ]    mass: 92.906380    reduced_to: 20  - symbol: Nb # 21    coordinates: [  0.288288180000000,  0.001804760000000,  0.386120900000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 22    coordinates: [  0.288288180000000,  0.998195240000000,  0.886120900000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 23    coordinates: [  0.711711820000000,  0.001804760000000,  0.113879100000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 24    coordinates: [  0.711711820000000,  0.998195240000000,  0.613879100000000 ]    mass: 92.906380    reduced_to: 20  - symbol: As # 25    coordinates: [  0.128501210000000,  0.810995970000000,  0.048333810000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.128501210000000,  0.189004030000000,  0.548333810000000 ]    mass: 74.921600    reduced_to: 26  - symbol: As # 27    coordinates: [  0.871498790000000,  0.810995970000000,  0.451666190000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.871498790000000,  0.189004030000000,  0.951666190000000 ]    mass: 74.921600    reduced_to: 28  - symbol: As # 29    coordinates: [  0.628501210000000,  0.310995970000000,  0.048333810000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 30    coordinates: [  0.628501210000000,  0.689004030000000,  0.548333810000000 ]    mass: 74.921600    reduced_to: 26  - symbol: As # 31    coordinates: [  0.371498790000000,  0.310995970000000,  0.451666190000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 32    coordinates: [  0.371498790000000,  0.689004030000000,  0.951666190000000 ]    mass: 74.921600    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.901225560000000,  0.580823780000000,  0.942406160000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.098774440000000,  0.419176220000000,  0.057593840000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.131270100000000,  0.343925990000000,  0.508410970000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.017353420000000,  0.858711050000000,  0.028066090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.241981810000000,  0.549938170000000,  0.377406190000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.758018190000000,  0.450061830000000,  0.622593810000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.703839850000000,  0.341742600000000,  0.276846150000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.017353420000000,  0.141288950000000,  0.528066090000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.758018190000000,  0.549938170000000,  0.122593810000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.241981810000000,  0.450061830000000,  0.877406190000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.296160150000000,  0.341742600000000,  0.223153850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.098774440000000,  0.580823780000000,  0.557593840000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.868729900000000,  0.343925990000000,  0.991589030000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.662632180000000,  0.378356940000000,  0.870711550000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.662632180000000,  0.621643060000000,  0.370711550000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.982646580000000,  0.141288950000000,  0.971933910000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.131270100000000,  0.656074010000000,  0.008410970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.337367820000000,  0.621643060000000,  0.129288450000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.982646580000000,  0.858711050000000,  0.471933910000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.901225560000000,  0.419176220000000,  0.442406160000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.296160150000000,  0.658257400000000,  0.723153850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.337367820000000,  0.378356940000000,  0.629288450000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.868729900000000,  0.656074010000000,  0.491589030000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.703839850000000,  0.658257400000000,  0.776846150000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.401225560000000,  0.080823780000000,  0.942406160000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.598774440000000,  0.919176220000000,  0.057593840000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.631270100000000,  0.843925990000000,  0.508410970000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.517353420000000,  0.358711050000000,  0.028066090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.741981810000000,  0.049938170000000,  0.377406190000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.258018190000000,  0.950061830000000,  0.622593810000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.203839850000000,  0.841742600000000,  0.276846150000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.517353420000000,  0.641288950000000,  0.528066090000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.258018190000000,  0.049938170000000,  0.122593810000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.741981810000000,  0.950061830000000,  0.877406190000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.796160150000000,  0.841742600000000,  0.223153850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.598774440000000,  0.080823780000000,  0.557593840000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.368729900000000,  0.843925990000000,  0.991589030000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.162632180000000,  0.878356940000000,  0.870711550000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.162632180000000,  0.121643060000000,  0.370711550000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.482646580000000,  0.641288950000000,  0.971933910000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.631270100000000,  0.156074010000000,  0.008410970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.837367820000000,  0.121643060000000,  0.129288450000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.482646580000000,  0.358711050000000,  0.471933910000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.401225560000000,  0.919176220000000,  0.442406160000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.796160150000000,  0.158257400000000,  0.723153850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.837367820000000,  0.878356940000000,  0.629288450000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.368729900000000,  0.156074010000000,  0.491589030000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.203839850000000,  0.158257400000000,  0.776846150000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [    14.570322700000000,     0.000000000000000,    -0.026478040000000 ] # a  - [     0.000000000000000,    10.881942770000000,     0.000000000000000 ] # b  - [    -2.319124130000000,     0.000000000000000,     6.968094930000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.859641040000000,  0.787936880000000,  0.938723070000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.859641040000000,  0.212063120000000,  0.438723070000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.140358960000000,  0.212063120000000,  0.061276930000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.993130330000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.140358960000000,  0.787936880000000,  0.561276930000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.457615830000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.006869670000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.542384170000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.359641040000000,  0.287936880000000,  0.938723070000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.359641040000000,  0.712063120000000,  0.438723070000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.640358960000000,  0.712063120000000,  0.061276930000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.493130330000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.640358960000000,  0.287936880000000,  0.561276930000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.957615830000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.506869670000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.042384170000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 8  - 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