# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1fa54b3-c855-426a-99ee-4c9848f0b2ce/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 RbScAs2O7 / P2_1/c (14) / materials id 554223](https://mdr.nims.go.jp/datasets/88ced654-1e2e-4ab6-a9c2-b2e8d2b87cf7)

## 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:  - [     7.852384020000000,     0.000000000000000,    -0.008287360000000 ] # a  - [     0.000000000000000,    10.660338410000000,     0.000000000000000 ] # b  - [    -2.510979170000000,     0.000000000000000,     8.453060870000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.670444610000000,  0.823075310000000,  0.050593960000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.670444610000000,  0.676924690000000,  0.550593960000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.329555390000000,  0.176924690000000,  0.949406040000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.329555390000000,  0.323075310000000,  0.449406040000000 ]    mass: 85.467800  - symbol: Sc # 5    coordinates: [  0.264192360000000,  0.599101820000000,  0.734557470000000 ]    mass: 44.955912  - symbol: Sc # 6    coordinates: [  0.735807640000000,  0.400898180000000,  0.265442530000000 ]    mass: 44.955912  - symbol: Sc # 7    coordinates: [  0.264192360000000,  0.900898180000000,  0.234557470000000 ]    mass: 44.955912  - symbol: Sc # 8    coordinates: [  0.735807640000000,  0.099101820000000,  0.765442530000000 ]    mass: 44.955912  - symbol: As # 9    coordinates: [  0.362935630000000,  0.906854560000000,  0.664291730000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.941717190000000,  0.138139350000000,  0.191832710000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.637064370000000,  0.093145440000000,  0.335708270000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.637064370000000,  0.406854560000000,  0.835708270000000 ]    mass: 74.921600  - symbol: As # 13    coordinates: [  0.058282810000000,  0.638139350000000,  0.308167290000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.941717190000000,  0.361860650000000,  0.691832710000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.058282810000000,  0.861860650000000,  0.808167290000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.362935630000000,  0.593145440000000,  0.164291730000000 ]    mass: 74.921600  - symbol: O  # 17    coordinates: [  0.047976370000000,  0.712279930000000,  0.746639580000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.850493340000000,  0.049905510000000,  0.321887650000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.806869150000000,  0.108599770000000,  0.011622100000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.952023630000000,  0.287720070000000,  0.253360420000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.414278870000000,  0.764114190000000,  0.744471020000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.585721130000000,  0.235885810000000,  0.255528980000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.501118130000000,  0.488660710000000,  0.278290550000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.498881870000000,  0.988660710000000,  0.221709450000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.850493340000000,  0.450094490000000,  0.821887650000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.353320040000000,  0.911381100000000,  0.474839710000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.193130850000000,  0.891400230000000,  0.988377900000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.585721130000000,  0.264114190000000,  0.755528980000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.853316090000000,  0.919397640000000,  0.778191340000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.146683910000000,  0.419397640000000,  0.721808660000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.646679960000000,  0.088618900000000,  0.525160290000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.501118130000000,  0.011339290000000,  0.778290550000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.952023630000000,  0.212279930000000,  0.753360420000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.047976370000000,  0.787720070000000,  0.246639580000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.193130850000000,  0.608599770000000,  0.488377900000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.806869150000000,  0.391400230000000,  0.511622100000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.853316090000000,  0.580602360000000,  0.278191340000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.146683910000000,  0.080602360000000,  0.221808660000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.414278870000000,  0.735885810000000,  0.244471020000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.353320040000000,  0.588618900000000,  0.974839710000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.498881870000000,  0.511339290000000,  0.721709450000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.149506660000000,  0.549905510000000,  0.178112350000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.149506660000000,  0.950094490000000,  0.678112350000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.646679960000000,  0.411381100000000,  0.025160290000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.127389796560455,     0.000000000000000,     0.037841100466823 ] # a*  - [     0.000000000000000,     0.093805652460521,     0.000000000000000 ] # b*  - [     0.000124892641927,     0.000000000000000,     0.118337442283480 ] # c*unit_cell:  lattice:  - [     7.852384020000000,     0.000000000000000,    -0.008287360000000 ] # a  - [     0.000000000000000,    10.660338410000000,     0.000000000000000 ] # b  - [    -2.510979170000000,     0.000000000000000,     8.453060870000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.670444610000000,  0.823075310000000,  0.050593960000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.670444610000000,  0.676924690000000,  0.550593960000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.329555390000000,  0.176924690000000,  0.949406040000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.329555390000000,  0.323075310000000,  0.449406040000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.264192360000000,  0.599101820000000,  0.734557470000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 6    coordinates: [  0.735807640000000,  0.400898180000000,  0.265442530000000 ]    mass: 44.955912    reduced_to: 6  - symbol: Sc # 7    coordinates: [  0.264192360000000,  0.900898180000000,  0.234557470000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 8    coordinates: [  0.735807640000000,  0.099101820000000,  0.765442530000000 ]    mass: 44.955912    reduced_to: 8  - symbol: As # 9    coordinates: [  0.362935630000000,  0.906854560000000,  0.664291730000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.941717190000000,  0.138139350000000,  0.191832710000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.637064370000000,  0.093145440000000,  0.335708270000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.637064370000000,  0.406854560000000,  0.835708270000000 ]    mass: 74.921600    reduced_to: 12  - symbol: As # 13    coordinates: [  0.058282810000000,  0.638139350000000,  0.308167290000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.941717190000000,  0.361860650000000,  0.691832710000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.058282810000000,  0.861860650000000,  0.808167290000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.362935630000000,  0.593145440000000,  0.164291730000000 ]    mass: 74.921600    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.047976370000000,  0.712279930000000,  0.746639580000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.850493340000000,  0.049905510000000,  0.321887650000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.806869150000000,  0.108599770000000,  0.011622100000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.952023630000000,  0.287720070000000,  0.253360420000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.414278870000000,  0.764114190000000,  0.744471020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.585721130000000,  0.235885810000000,  0.255528980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.501118130000000,  0.488660710000000,  0.278290550000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.498881870000000,  0.988660710000000,  0.221709450000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.850493340000000,  0.450094490000000,  0.821887650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.353320040000000,  0.911381100000000,  0.474839710000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.193130850000000,  0.891400230000000,  0.988377900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.585721130000000,  0.264114190000000,  0.755528980000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.853316090000000,  0.919397640000000,  0.778191340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.146683910000000,  0.419397640000000,  0.721808660000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.646679960000000,  0.088618900000000,  0.525160290000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.501118130000000,  0.011339290000000,  0.778290550000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.952023630000000,  0.212279930000000,  0.753360420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.047976370000000,  0.787720070000000,  0.246639580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.193130850000000,  0.608599770000000,  0.488377900000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.806869150000000,  0.391400230000000,  0.511622100000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.853316090000000,  0.580602360000000,  0.278191340000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.146683910000000,  0.080602360000000,  0.221808660000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.414278870000000,  0.735885810000000,  0.244471020000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.353320040000000,  0.588618900000000,  0.974839710000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.498881870000000,  0.511339290000000,  0.721709450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.149506660000000,  0.549905510000000,  0.178112350000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.149506660000000,  0.950094490000000,  0.678112350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.646679960000000,  0.411381100000000,  0.025160290000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    15.704768039999999,     0.000000000000000,    -0.016574720000000 ] # a  - [     0.000000000000000,    10.660338410000000,     0.000000000000000 ] # b  - [    -2.510979170000000,     0.000000000000000,     8.453060870000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.335222305000000,  0.823075310000000,  0.050593960000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.835222305000000,  0.823075310000000,  0.050593960000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.335222305000000,  0.676924690000000,  0.550593960000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.835222305000000,  0.676924690000000,  0.550593960000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 5    coordinates: [  0.164777695000000,  0.176924690000000,  0.949406040000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.664777695000000,  0.176924690000000,  0.949406040000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.164777695000000,  0.323075310000000,  0.449406040000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.664777695000000,  0.323075310000000,  0.449406040000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Sc # 9    coordinates: [  0.132096180000000,  0.599101820000000,  0.734557470000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.632096180000000,  0.599101820000000,  0.734557470000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 11    coordinates: [  0.367903820000000,  0.400898180000000,  0.265442530000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 12    coordinates: [  0.867903820000000,  0.400898180000000,  0.265442530000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 13    coordinates: [  0.132096180000000,  0.900898180000000,  0.234557470000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 14    coordinates: [  0.632096180000000,  0.900898180000000,  0.234557470000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 15    coordinates: [  0.367903820000000,  0.099101820000000,  0.765442530000000 ]    mass: 44.955912    reduced_to: 15  - symbol: Sc # 16    coordinates: [  0.867903820000000,  0.099101820000000,  0.765442530000000 ]    mass: 44.955912    reduced_to: 15  - symbol: As # 17    coordinates: [  0.181467815000000,  0.906854560000000,  0.664291730000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.681467815000000,  0.906854560000000,  0.664291730000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 19    coordinates: [  0.470858595000000,  0.138139350000000,  0.191832710000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.970858595000000,  0.138139350000000,  0.191832710000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 21    coordinates: [  0.318532185000000,  0.093145440000000,  0.335708270000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.818532185000000,  0.093145440000000,  0.335708270000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 23    coordinates: [  0.318532185000000,  0.406854560000000,  0.835708270000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.818532185000000,  0.406854560000000,  0.835708270000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 25    coordinates: [  0.029141405000000,  0.638139350000000,  0.308167290000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.529141405000000,  0.638139350000000,  0.308167290000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.470858595000000,  0.361860650000000,  0.691832710000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.970858595000000,  0.361860650000000,  0.691832710000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 29    coordinates: [  0.029141405000000,  0.861860650000000,  0.808167290000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.529141405000000,  0.861860650000000,  0.808167290000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 31    coordinates: [  0.181467815000000,  0.593145440000000,  0.164291730000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.681467815000000,  0.593145440000000,  0.164291730000000 ]    mass: 74.921600    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.023988185000000,  0.712279930000000,  0.746639580000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.523988185000000,  0.712279930000000,  0.746639580000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.425246670000000,  0.049905510000000,  0.321887650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.925246670000000,  0.049905510000000,  0.321887650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.403434575000000,  0.108599770000000,  0.011622100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.903434575000000,  0.108599770000000,  0.011622100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.476011815000000,  0.287720070000000,  0.253360420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.976011815000000,  0.287720070000000,  0.253360420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.207139435000000,  0.764114190000000,  0.744471020000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.707139435000000,  0.764114190000000,  0.744471020000000 ]    mass: 15.999400    reduced_to: 41  - 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