# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67a55a88-21d2-4299-b558-0631b56c2085/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 NaZr2(PO4)3 / R-3c (167) / materials id 6475](https://mdr.nims.go.jp/datasets/14e09028-50d0-48ac-ab69-305e83e59819)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.429821706666671,     2.557558753333331,     7.567497973333325 ] # a  - [    -4.429821703333329,     2.557558753333331,     7.567497973333325 ] # b  - [    -0.000000003333329,    -5.115117506666669,     7.567497973333325 ] # c  points:  - symbol: O  # 1    coordinates: [  0.437721230000000,  0.583747150000000,  0.220849210000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.220849210000000,  0.437721220000000,  0.583747160000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.583747160000000,  0.220849200000000,  0.437721230000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.279150790000000,  0.916252860000000,  0.062278770000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.062278770000000,  0.279150800000000,  0.916252850000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.916252850000000,  0.062278780000000,  0.279150790000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.562278770000000,  0.416252860000001,  0.779150800000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.779150800000000,  0.562278780000001,  0.416252850000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.416252850000000,  0.779150810000001,  0.562278770000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.720849200000000,  0.083747140000001,  0.937721230000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.937721230000000,  0.720849190000001,  0.083747150000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.083747150000000,  0.937721220000001,  0.720849200000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.792874320000000,  0.003247860000000,  0.620099440000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.003247870000000,  0.620099430000000,  0.792874320000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.620099440000000,  0.792874310000000,  0.003247870000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.707125680000000,  0.879900570000000,  0.496752140000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.879900570000000,  0.496752140000000,  0.707125680000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.496752140000000,  0.707125680000000,  0.879900570000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.207125680000000,  0.996752130000001,  0.379900560000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.996752130000000,  0.379900560000000,  0.207125680000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.379900560000000,  0.207125680000001,  0.996752130000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.292874320000000,  0.120099440000001,  0.503247870000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.120099440000000,  0.503247870000001,  0.292874320000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.503247870000000,  0.292874320000001,  0.120099440000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 22.989769  - symbol: P  # 27    coordinates: [  0.959056540000000,  0.540943460000001,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.250000000000000,  0.959056540000001,  0.540943460000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.040943460000000,  0.459056530000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.750000000000000,  0.040943460000000,  0.459056530000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.540943460000000,  0.250000000000001,  0.959056540000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.459056530000000,  0.750000000000000,  0.040943460000000 ]    mass: 30.973762  - symbol: Zr # 33    coordinates: [  0.644609310000000,  0.644609320000001,  0.644609310000000 ]    mass: 91.224000  - symbol: Zr # 34    coordinates: [  0.855390690000000,  0.855390680000000,  0.855390690000000 ]    mass: 91.224000  - symbol: Zr # 35    coordinates: [  0.144609310000000,  0.144609310000000,  0.144609310000000 ]    mass: 91.224000  - symbol: Zr # 36    coordinates: [  0.355390690000000,  0.355390700000000,  0.355390690000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.112871359909507,     0.065166309967005,     0.044048024130029 ] # a*  - [    -0.112871359909507,     0.065166310114114,     0.044048024130029 ] # b*  - [    -0.000000000000000,    -0.130332620081119,     0.044048024130029 ] # c*unit_cell:  lattice:  - [     8.859643410000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.429821700000000,     7.672676260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.702493919999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.356948700000000,  0.859923320000000,  0.080772530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.140076680000000,  0.497025370000000,  0.080772530000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.502974630000000,  0.643051300000000,  0.080772530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.193256650000000,  0.023615370000000,  0.085894140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.976384630000000,  0.169641290000000,  0.085894140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.830358710000000,  0.806743350000000,  0.085894140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.309717960000000,  0.473410010000000,  0.252560810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.526589990000000,  0.836307960000000,  0.252560810000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.163692040000000,  0.690282040000000,  0.252560810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.473410010000000,  0.309717960000000,  0.247439190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.690282040000000,  0.163692040000000,  0.247439190000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.836307960000000,  0.526589990000000,  0.247439190000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.654133780000000,  0.518641100000000,  0.138740540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.864507330000000,  0.345866220000000,  0.138740540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.481358900000000,  0.135492670000000,  0.138740540000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.679199550000000,  0.531173990000000,  0.027926130000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.851974440000000,  0.320800450000000,  0.027926130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.468826010000000,  0.148025560000000,  0.027926130000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.012532890000000,  0.814692230000000,  0.194592790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.802159340000000,  0.987467110000000,  0.194592790000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.185307770000000,  0.197840660000000,  0.194592790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.987467110000000,  0.802159340000000,  0.305407210000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.814692230000000,  0.012532890000000,  0.305407210000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.197840660000000,  0.185307770000000,  0.305407210000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.023615370000000,  0.193256650000000,  0.414105860000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.806743350000000,  0.830358710000000,  0.414105860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.169641290000000,  0.976384630000000,  0.414105860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.859923320000000,  0.356948700000000,  0.419227470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.643051300000000,  0.502974630000000,  0.419227470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.497025370000000,  0.140076680000000,  0.419227470000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.976384630000000,  0.806743350000000,  0.585894140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.193256650000000,  0.169641290000000,  0.585894140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.830358710000000,  0.023615370000000,  0.585894140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.140076680000000,  0.643051300000000,  0.580772530000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.356948700000000,  0.497025370000000,  0.580772530000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.502974630000000,  0.859923320000000,  0.580772530000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.320800450000000,  0.851974440000000,  0.472073870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.531173990000000,  0.679199550000000,  0.472073870000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.148025560000000,  0.468826010000000,  0.472073870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.345866220000000,  0.864507330000000,  0.361259460000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.518641100000000,  0.654133780000000,  0.361259460000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.135492670000000,  0.481358900000000,  0.361259460000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.679199550000000,  0.148025560000000,  0.527926130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.468826010000000,  0.320800450000000,  0.527926130000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.851974440000000,  0.531173990000000,  0.527926130000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.654133780000000,  0.135492670000000,  0.638740540000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.481358900000000,  0.345866220000000,  0.638740540000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.864507330000000,  0.518641100000000,  0.638740540000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.690282040000000,  0.526589990000000,  0.747439190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.473410010000000,  0.163692040000000,  0.747439190000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.836307960000000,  0.309717960000000,  0.747439190000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.526589990000000,  0.690282040000000,  0.752560810000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.309717960000000,  0.836307960000000,  0.752560810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.163692040000000,  0.473410010000000,  0.752560810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.643051300000000,  0.140076680000000,  0.919227470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.859923320000000,  0.502974630000000,  0.919227470000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.497025370000000,  0.356948700000000,  0.919227470000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.806743350000000,  0.976384630000000,  0.914105860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.023615370000000,  0.830358710000000,  0.914105860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.169641290000000,  0.193256650000000,  0.914105860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.987467110000000,  0.185307770000000,  0.805407210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.197840660000000,  0.012532890000000,  0.805407210000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.814692230000000,  0.802159340000000,  0.805407210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.012532890000000,  0.197840660000000,  0.694592790000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.185307770000000,  0.987467110000000,  0.694592790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.802159340000000,  0.814692230000000,  0.694592790000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.345866220000000,  0.481358900000000,  0.861259460000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.135492670000000,  0.654133780000000,  0.861259460000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.518641100000000,  0.864507330000000,  0.861259460000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.320800450000000,  0.468826010000000,  0.972073870000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.148025560000000,  0.679199550000000,  0.972073870000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.531173990000000,  0.851974440000000,  0.972073870000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 78    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 74  - symbol: P  # 79    coordinates: [  0.709056540000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 80    coordinates: [  0.000000000000000,  0.709056540000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 81    coordinates: [  0.957610130000000,  0.333333330000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 82    coordinates: [  0.666666670000000,  0.624276800000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 82  - symbol: P  # 83    coordinates: [  0.290943460000000,  0.290943460000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 83  - symbol: P  # 84    coordinates: [  0.375723200000000,  0.042389870000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 84  - symbol: P  # 85    coordinates: [  0.375723200000000,  0.333333330000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 86    coordinates: [  0.666666670000000,  0.042389870000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 87    coordinates: [  0.624276800000000,  0.666666670000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 88    coordinates: [  0.333333330000000,  0.957610130000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 82  - symbol: P  # 89    coordinates: [  0.957610130000000,  0.624276800000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 83  - symbol: P  # 90    coordinates: [  0.042389870000000,  0.375723200000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 84  - symbol: P  # 91    coordinates: [  0.042389870000000,  0.666666670000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 92    coordinates: [  0.333333330000000,  0.375723200000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 93    coordinates: [  0.290943460000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 94    coordinates: [  0.000000000000000,  0.290943460000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 82  - symbol: P  # 95    coordinates: [  0.624276800000000,  0.957610130000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 83  - symbol: P  # 96    coordinates: [  0.709056540000000,  0.709056540000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 84  - symbol: Zr # 97    coordinates: [  0.333333330000000,  0.666666670000000,  0.311275980000000 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 98    coordinates: [  0.666666670000000,  0.333333330000000,  0.188724020000000 ]    mass: 91.224000    reduced_to: 98  - symbol: Zr # 99    coordinates: [  0.000000000000000,  0.000000000000000,  0.144609310000000 ]    mass: 91.224000    reduced_to: 99  - symbol: Zr # 100    coordinates: [  0.333333330000000,  0.666666670000000,  0.022057360000000 ]    mass: 91.224000    reduced_to: 100  - symbol: Zr # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.644609310000000 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 102    coordinates: [  0.333333330000000,  0.666666670000000,  0.522057360000000 ]    mass: 91.224000    reduced_to: 98  - symbol: Zr # 103    coordinates: [  0.666666670000000,  0.333333330000000,  0.477942640000000 ]    mass: 91.224000    reduced_to: 99  - symbol: Zr # 104    coordinates: [  0.000000000000000,  0.000000000000000,  0.355390690000000 ]    mass: 91.224000    reduced_to: 100  - symbol: Zr # 105    coordinates: [  0.666666670000000,  0.333333330000000,  0.977942640000000 ]    mass: 91.224000    reduced_to: 97  - symbol: Zr # 106    coordinates: [  0.000000000000000,  0.000000000000000,  0.855390690000000 ]    mass: 91.224000    reduced_to: 98  - symbol: Zr # 107    coordinates: [  0.333333330000000,  0.666666670000000,  0.811275980000000 ]    mass: 91.224000    reduced_to: 99  - symbol: Zr # 108    coordinates: [  0.666666670000000,  0.333333330000000,  0.688724020000000 ]    mass: 91.224000    reduced_to: 100supercell:  lattice:  - [     8.859643410000000,     0.000000000000000,     0.000000000000000 ] # a  - 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