# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36a4a16a-8624-4b78-a777-e9241e7e954c/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 NaInAs2O7 / C2/c (15) / materials id 559710](https://mdr.nims.go.jp/datasets/30ab6b7a-df72-4b25-bb98-99fad646a919)

## 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:  - [     5.155966990000000,    -4.367271350000000,     0.002121865000000 ] # a  - [     5.155966990000000,     4.367271350000000,     0.002121865000000 ] # b  - [    -4.757478960000000,     0.000000000000000,    13.152352390000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.956523310000000,  0.238702890000000,  0.122434010000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.043476690000000,  0.761297110000000,  0.877565990000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.761297110000000,  0.043476690000000,  0.377565990000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.238702890000000,  0.956523310000000,  0.622434010000000 ]    mass: 22.989769  - symbol: In # 5    coordinates: [  0.597690010000000,  0.128197810000000,  0.860809810000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.128197810000000,  0.597690010000000,  0.360809810000000 ]    mass: 114.818000  - symbol: In # 7    coordinates: [  0.871802190000000,  0.402309990000000,  0.639190190000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.402309990000000,  0.871802190000000,  0.139190190000000 ]    mass: 114.818000  - symbol: As # 9    coordinates: [  0.333842120000000,  0.418279840000000,  0.575710740000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.418279840000000,  0.333842120000000,  0.075710740000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.581720160000000,  0.666157880000000,  0.924289260000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.245510760000000,  0.092017460000000,  0.364621910000000 ]    mass: 74.921600  - symbol: As # 13    coordinates: [  0.754489240000000,  0.907982540000000,  0.635378090000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.092017460000000,  0.245510760000000,  0.864621910000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.907982540000000,  0.754489240000000,  0.135378090000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.666157880000000,  0.581720160000000,  0.424289260000000 ]    mass: 74.921600  - symbol: O  # 17    coordinates: [  0.114422070000000,  0.931860770000000,  0.393238370000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.423316310000000,  0.968256410000000,  0.300125590000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.885577930000000,  0.068139230000000,  0.606761630000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.612519070000000,  0.203444670000000,  0.022028780000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.576683690000000,  0.031743590000000,  0.699874410000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.727020460000000,  0.921902760000000,  0.184456480000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.810058100000000,  0.679670760000000,  0.370491260000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.968256410000000,  0.423316310000000,  0.800125590000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.208991940000000,  0.407115340000000,  0.979418630000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.387480930000000,  0.796555330000000,  0.977971220000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.272979540000000,  0.078097240000000,  0.815543520000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.592884660000000,  0.791008060000000,  0.520581370000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.791008060000000,  0.592884660000000,  0.020581370000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.931860770000000,  0.114422070000000,  0.893238370000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.796555330000000,  0.387480930000000,  0.477971220000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.320329240000000,  0.189941900000000,  0.129508740000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.189941900000000,  0.320329240000000,  0.629508740000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.559068700000000,  0.485725740000000,  0.649864760000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.485725740000000,  0.559068700000000,  0.149864760000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.031743590000000,  0.576683690000000,  0.199874410000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.078097240000000,  0.272979540000000,  0.315543520000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.921902760000000,  0.727020460000000,  0.684456480000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.407115340000000,  0.208991940000000,  0.479418630000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.679670760000000,  0.810058100000000,  0.870491260000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.514274260000000,  0.440931300000000,  0.850135240000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.203444670000000,  0.612519070000000,  0.522028780000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.440931300000000,  0.514274260000000,  0.350135240000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.068139230000000,  0.885577930000000,  0.106761630000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.096960585962961,    -0.114487962832903,     0.035072657269948 ] # a*  - [     0.096960585962961,     0.114487962832903,     0.035072657269948 ] # b*  - [    -0.000031285243527,     0.000000000000000,     0.076020709563133 ] # c*unit_cell:  lattice:  - [    10.311933979999999,     0.000000000000000,     0.004243730000000 ] # a  - [     0.000000000000000,     8.734542700000000,     0.000000000000000 ] # b  - [    -4.757478960000000,     0.000000000000000,    13.152352390000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.597613100000000,  0.641089790000000,  0.122434010000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.902386900000000,  0.858910210000000,  0.877565990000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.402386900000000,  0.641089790000000,  0.377565990000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.097613100000000,  0.858910210000000,  0.622434010000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.097613100000000,  0.141089790000000,  0.122434010000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.402386900000000,  0.358910210000000,  0.877565990000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.902386900000000,  0.141089790000000,  0.377565990000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.597613100000000,  0.358910210000000,  0.622434010000000 ]    mass: 22.989769    reduced_to: 4  - symbol: In # 9    coordinates: [  0.862943910000000,  0.265253900000000,  0.860809810000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.862943910000000,  0.734746100000000,  0.360809810000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.637056090000000,  0.765253900000000,  0.639190190000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.637056090000000,  0.234746100000000,  0.139190190000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 13    coordinates: [  0.362943910000000,  0.765253900000000,  0.860809810000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 14    coordinates: [  0.362943910000000,  0.234746100000000,  0.360809810000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 15    coordinates: [  0.137056090000000,  0.265253900000000,  0.639190190000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 16    coordinates: [  0.137056090000000,  0.734746100000000,  0.139190190000000 ]    mass: 114.818000    reduced_to: 12  - symbol: As # 17    coordinates: [  0.876060980000000,  0.542218860000000,  0.575710740000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.376060980000000,  0.957781140000000,  0.075710740000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 19    coordinates: [  0.123939020000000,  0.542218860000000,  0.924289260000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.668764110000000,  0.423253350000000,  0.364621910000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 21    coordinates: [  0.831235890000000,  0.076746650000000,  0.635378090000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.668764110000000,  0.576746650000000,  0.864621910000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 23    coordinates: [  0.831235890000000,  0.923253350000000,  0.135378090000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.623939020000000,  0.957781140000000,  0.424289260000000 ]    mass: 74.921600    reduced_to: 24  - symbol: As # 25    coordinates: [  0.376060980000000,  0.042218860000000,  0.575710740000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 26    coordinates: [  0.876060980000000,  0.457781140000000,  0.075710740000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 27    coordinates: [  0.623939020000000,  0.042218860000000,  0.924289260000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 28    coordinates: [  0.168764110000000,  0.923253350000000,  0.364621910000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 29    coordinates: [  0.331235890000000,  0.576746650000000,  0.635378090000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 30    coordinates: [  0.168764110000000,  0.076746650000000,  0.864621910000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 31    coordinates: [  0.331235890000000,  0.423253350000000,  0.135378090000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 32    coordinates: [  0.123939020000000,  0.457781140000000,  0.424289260000000 ]    mass: 74.921600    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.023141420000000,  0.908719350000000,  0.393238370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.695786360000000,  0.272470050000000,  0.300125590000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.476858580000000,  0.591280650000000,  0.606761630000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.407981870000000,  0.795462800000000,  0.022028780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.804213640000000,  0.227529950000000,  0.699874410000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.824461610000000,  0.097441150000000,  0.184456480000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.744864430000000,  0.934806330000000,  0.370491260000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.695786360000000,  0.727529950000000,  0.800125590000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.808053640000000,  0.599061700000000,  0.979418630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.092018130000000,  0.704537200000000,  0.977971220000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.675538390000000,  0.402558850000000,  0.815543520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.691946360000000,  0.099061700000000,  0.520581370000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.691946360000000,  0.900938300000000,  0.020581370000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.523141420000000,  0.591280650000000,  0.893238370000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.592018130000000,  0.795462800000000,  0.477971220000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.255135570000000,  0.934806330000000,  0.129508740000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.755135570000000,  0.565193670000000,  0.629508740000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.022397220000000,  0.463328520000000,  0.649864760000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.522397220000000,  0.036671480000000,  0.149864760000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.804213640000000,  0.772470050000000,  0.199874410000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.675538390000000,  0.597441150000000,  0.315543520000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.824461610000000,  0.902558850000000,  0.684456480000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.808053640000000,  0.400938300000000,  0.479418630000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.244864430000000,  0.565193670000000,  0.870491260000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.977602780000000,  0.463328520000000,  0.850135240000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.907981870000000,  0.704537200000000,  0.522028780000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.477602780000000,  0.036671480000000,  0.350135240000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.976858580000000,  0.908719350000000,  0.106761630000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.523141420000000,  0.408719350000000,  0.393238370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.195786360000000,  0.772470050000000,  0.300125590000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 63    coordinates: [  0.976858580000000,  0.091280650000000,  0.606761630000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 64    coordinates: [  0.907981870000000,  0.295462800000000,  0.022028780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 65    coordinates: [  0.304213640000000,  0.727529950000000,  0.699874410000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.324461610000000,  0.597441150000000,  0.184456480000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 67    coordinates: [  0.244864430000000,  0.434806330000000,  0.370491260000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 68    coordinates: [  0.195786360000000,  0.227529950000000,  0.800125590000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 69    coordinates: [  0.308053640000000,  0.099061700000000,  0.979418630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 70    coordinates: [  0.592018130000000,  0.204537200000000,  0.977971220000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 71    coordinates: [  0.175538390000000,  0.902558850000000,  0.815543520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 72    coordinates: [  0.191946360000000,  0.599061700000000,  0.520581370000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 73    coordinates: [  0.191946360000000,  0.400938300000000,  0.020581370000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 74    coordinates: [  0.023141420000000,  0.091280650000000,  0.893238370000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 75    coordinates: [  0.092018130000000,  0.295462800000000,  0.477971220000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 76    coordinates: [  0.755135570000000,  0.434806330000000,  0.129508740000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 77    coordinates: [  0.255135570000000,  0.065193670000000,  0.629508740000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 78    coordinates: [  0.522397220000000,  0.963328520000000,  0.649864760000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 79    coordinates: [  0.022397220000000,  0.536671480000000,  0.149864760000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 80    coordinates: [  0.304213640000000,  0.272470050000000,  0.199874410000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 81    coordinates: [  0.175538390000000,  0.097441150000000,  0.315543520000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 82    coordinates: [  0.324461610000000,  0.402558850000000,  0.684456480000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 83    coordinates: [  0.308053640000000,  0.900938300000000,  0.479418630000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 84    coordinates: [  0.744864430000000,  0.065193670000000,  0.870491260000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 85    coordinates: [  0.477602780000000,  0.963328520000000,  0.850135240000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 86    coordinates: [  0.407981870000000,  0.204537200000000,  0.522028780000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 87    coordinates: [  0.977602780000000,  0.536671480000000,  0.350135240000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 88    coordinates: [  0.476858580000000,  0.408719350000000,  0.106761630000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    10.311933979999999,     0.000000000000000,     0.004243730000000 ] # a  - [     0.000000000000000,     8.734542700000000,     0.000000000000000 ] # b  - [    -4.757478960000000,     0.000000000000000,    13.152352390000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.597613100000000,  0.641089790000000,  0.122434010000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.902386900000000,  0.858910210000000,  0.877565990000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.402386900000000,  0.641089790000000,  0.377565990000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.097613100000000,  0.858910210000000,  0.622434010000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.097613100000000,  0.141089790000000,  0.122434010000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.402386900000000,  0.358910210000000,  0.877565990000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.902386900000000,  0.141089790000000,  0.377565990000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.597613100000000,  0.358910210000000,  0.622434010000000 ]    mass: 22.989769    reduced_to: 4  - symbol: In # 9    coordinates: [  0.862943910000000,  0.265253900000000,  0.860809810000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.862943910000000,  0.734746100000000,  0.360809810000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.637056090000000,  0.765253900000000,  0.639190190000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.637056090000000,  0.234746100000000,  0.139190190000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 13    coordinates: [  0.362943910000000,  0.765253900000000,  0.860809810000000 ]    mass: 114.818000    reduced_to: 9  - 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