# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2461cc0-836d-4d83-aa8f-ff26a5316c9f/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 Na4As2O7 / C2/c (15) / materials id 27197](https://mdr.nims.go.jp/datasets/9e147502-b436-42c0-b79b-3347703058cc)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.988203865000000,    -5.063439270000000,    -0.004903355000000 ] # a  - [     2.988203865000000,     5.063439270000000,    -0.004903355000000 ] # b  - [    -0.591108610000000,     0.000000000000000,    12.295286510000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.020011130000000,  0.666717970000000,  0.128249790000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.333282030000000,  0.979988870000000,  0.371750210000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.979988870000000,  0.333282030000000,  0.871750210000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.666717970000000,  0.020011130000000,  0.628249790000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.321064540000000,  0.297075300000000,  0.095990570000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.702924700000000,  0.678935460000000,  0.404009430000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.678935460000000,  0.702924700000000,  0.904009430000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.297075300000000,  0.321064540000000,  0.595990570000000 ]    mass: 22.989769  - symbol: As # 9    coordinates: [  0.990728510000000,  0.297094790000000,  0.361655060000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.702905210000000,  0.009271490000000,  0.138344940000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.009271490000000,  0.702905210000000,  0.638344940000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.297094790000000,  0.990728510000000,  0.861655060000000 ]    mass: 74.921600  - symbol: O  # 13    coordinates: [  0.933969230000000,  0.066030770000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.066030770000000,  0.933969230000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.754839130000000,  0.113302590000000,  0.444308380000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.886697410000000,  0.245160870000000,  0.055691620000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.245160870000000,  0.886697410000000,  0.555691620000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.113302590000000,  0.754839130000000,  0.944308380000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.286384850000000,  0.358086610000000,  0.406818150000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.641913390000000,  0.713615150000000,  0.093181850000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.713615150000000,  0.641913390000000,  0.593181850000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.358086610000000,  0.286384850000000,  0.906818150000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.976525670000000,  0.554680770000000,  0.314316720000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.445319230000000,  0.023474330000000,  0.185683280000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.023474330000000,  0.445319230000000,  0.685683280000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.554680770000000,  0.976525670000000,  0.814316720000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.167337795470183,    -0.098747111071799,     0.008044937513282 ] # a*  - [     0.167337795470183,     0.098747111071799,     0.008044937513282 ] # b*  - [     0.000133468482486,     0.000000000000000,     0.081338396917858 ] # c*unit_cell:  lattice:  - [     5.976407730000000,     0.000000000000000,    -0.009806710000000 ] # a  - [     0.000000000000000,    10.126878540000000,     0.000000000000000 ] # b  - [    -0.591108610000000,     0.000000000000000,    12.295286510000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.343364550000000,  0.323353420000000,  0.128249790000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.656635450000000,  0.323353420000000,  0.371750210000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.656635450000000,  0.676646580000000,  0.871750210000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.343364550000000,  0.676646580000000,  0.628249790000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.309069920000000,  0.988005380000000,  0.095990570000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.690930080000000,  0.988005380000000,  0.404009430000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.690930080000000,  0.011994620000000,  0.904009430000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.309069920000000,  0.011994620000000,  0.595990570000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.843364550000000,  0.823353420000000,  0.128249790000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.156635450000000,  0.823353420000000,  0.371750210000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.156635450000000,  0.176646580000000,  0.871750210000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.843364550000000,  0.176646580000000,  0.628249790000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.809069920000000,  0.488005380000000,  0.095990570000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.190930080000000,  0.488005380000000,  0.404009430000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.190930080000000,  0.511994620000000,  0.904009430000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.809069920000000,  0.511994620000000,  0.595990570000000 ]    mass: 22.989769    reduced_to: 8  - symbol: As # 17    coordinates: [  0.643911650000000,  0.653183140000000,  0.361655060000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.356088350000000,  0.653183140000000,  0.138344940000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 19    coordinates: [  0.356088350000000,  0.346816860000000,  0.638344940000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.643911650000000,  0.346816860000000,  0.861655060000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 21    coordinates: [  0.143911650000000,  0.153183140000000,  0.361655060000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 22    coordinates: [  0.856088350000000,  0.153183140000000,  0.138344940000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 23    coordinates: [  0.856088350000000,  0.846816860000000,  0.638344940000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 24    coordinates: [  0.143911650000000,  0.846816860000000,  0.861655060000000 ]    mass: 74.921600    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.566030770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.433969230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.434070860000000,  0.679231730000000,  0.444308380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.565929140000000,  0.679231730000000,  0.055691620000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.565929140000000,  0.320768270000000,  0.555691620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.434070860000000,  0.320768270000000,  0.944308380000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.322235730000000,  0.035850880000000,  0.406818150000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.677764270000000,  0.035850880000000,  0.093181850000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.677764270000000,  0.964149120000000,  0.593181850000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.322235730000000,  0.964149120000000,  0.906818150000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.765603220000000,  0.789077550000000,  0.314316720000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.234396780000000,  0.789077550000000,  0.185683280000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.234396780000000,  0.210922450000000,  0.685683280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.765603220000000,  0.210922450000000,  0.814316720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.066030770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.933969230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.934070860000000,  0.179231730000000,  0.444308380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.065929140000000,  0.179231730000000,  0.055691620000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.065929140000000,  0.820768270000000,  0.555691620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.934070860000000,  0.820768270000000,  0.944308380000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 45    coordinates: [  0.822235730000000,  0.535850880000000,  0.406818150000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.177764270000000,  0.535850880000000,  0.093181850000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 47    coordinates: [  0.177764270000000,  0.464149120000000,  0.593181850000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.822235730000000,  0.464149120000000,  0.906818150000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 49    coordinates: [  0.265603220000000,  0.289077550000000,  0.314316720000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 50    coordinates: [  0.734396780000000,  0.289077550000000,  0.185683280000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 51    coordinates: [  0.734396780000000,  0.710922450000000,  0.685683280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.265603220000000,  0.710922450000000,  0.814316720000000 ]    mass: 15.999400    reduced_to: 38supercell:  lattice:  - [    11.952815460000000,     0.000000000000000,    -0.019613420000000 ] # a  - [     0.000000000000000,    10.126878540000000,     0.000000000000000 ] # b  - [    -0.591108610000000,     0.000000000000000,    12.295286510000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.171682275000000,  0.323353420000000,  0.128249790000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.671682275000000,  0.323353420000000,  0.128249790000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.328317725000000,  0.323353420000000,  0.371750210000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.828317725000000,  0.323353420000000,  0.371750210000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.328317725000000,  0.676646580000000,  0.871750210000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.828317725000000,  0.676646580000000,  0.871750210000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.171682275000000,  0.676646580000000,  0.628249790000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.671682275000000,  0.676646580000000,  0.628249790000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.154534960000000,  0.988005380000000,  0.095990570000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.654534960000000,  0.988005380000000,  0.095990570000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.345465040000000,  0.988005380000000,  0.404009430000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.845465040000000,  0.988005380000000,  0.404009430000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 13    coordinates: [  0.345465040000000,  0.011994620000000,  0.904009430000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.845465040000000,  0.011994620000000,  0.904009430000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.154534960000000,  0.011994620000000,  0.595990570000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.654534960000000,  0.011994620000000,  0.595990570000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 17    coordinates: [  0.421682275000000,  0.823353420000000,  0.128249790000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.921682275000000,  0.823353420000000,  0.128249790000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.078317725000000,  0.823353420000000,  0.371750210000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 20    coordinates: [  0.578317725000000,  0.823353420000000,  0.371750210000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 21    coordinates: [  0.078317725000000,  0.176646580000000,  0.871750210000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 22    coordinates: [  0.578317725000000,  0.176646580000000,  0.871750210000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 23    coordinates: [  0.421682275000000,  0.176646580000000,  0.628249790000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 24    coordinates: [  0.921682275000000,  0.176646580000000,  0.628249790000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 25    coordinates: [  0.404534960000000,  0.488005380000000,  0.095990570000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 26    coordinates: [  0.904534960000000,  0.488005380000000,  0.095990570000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 27    coordinates: [  0.095465040000000,  0.488005380000000,  0.404009430000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 28    coordinates: [  0.595465040000000,  0.488005380000000,  0.404009430000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 29    coordinates: [  0.095465040000000,  0.511994620000000,  0.904009430000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 30    coordinates: [  0.595465040000000,  0.511994620000000,  0.904009430000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 31    coordinates: [  0.404534960000000,  0.511994620000000,  0.595990570000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 32    coordinates: [  0.904534960000000,  0.511994620000000,  0.595990570000000 ]    mass: 22.989769    reduced_to: 15  - symbol: As # 33    coordinates: [  0.321955825000000,  0.653183140000000,  0.361655060000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.821955825000000,  0.653183140000000,  0.361655060000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 35    coordinates: [  0.178044175000000,  0.653183140000000,  0.138344940000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 36    coordinates: [  0.678044175000000,  0.653183140000000,  0.138344940000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 37    coordinates: [  0.178044175000000,  0.346816860000000,  0.638344940000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.678044175000000,  0.346816860000000,  0.638344940000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 39    coordinates: [  0.321955825000000,  0.346816860000000,  0.861655060000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.821955825000000,  0.346816860000000,  0.861655060000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 41    coordinates: [  0.071955825000000,  0.153183140000000,  0.361655060000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 42    coordinates: [  0.571955825000000,  0.153183140000000,  0.361655060000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 43    coordinates: [  0.428044175000000,  0.153183140000000,  0.138344940000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 44    coordinates: [  0.928044175000000,  0.153183140000000,  0.138344940000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 45    coordinates: [  0.428044175000000,  0.846816860000000,  0.638344940000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 46    coordinates: [  0.928044175000000,  0.846816860000000,  0.638344940000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 47    coordinates: [  0.071955825000000,  0.846816860000000,  0.861655060000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 48    coordinates: [  0.571955825000000,  0.846816860000000,  0.861655060000000 ]    mass: 74.921600    reduced_to: 39  - symbol: O  # 49    coordinates: [  0.250000000000000,  0.566030770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.750000000000000,  0.566030770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.433969230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.433969230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.217035430000000,  0.679231730000000,  0.444308380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.717035430000000,  0.679231730000000,  0.444308380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.282964570000000,  0.679231730000000,  0.055691620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.782964570000000,  0.679231730000000,  0.055691620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.282964570000000,  0.320768270000000,  0.555691620000000 ]    mass: 15.999400    reduced_to: 57  - 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