# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd78e1e7-964f-4a50-8566-18c5fb7b9b4f/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 CsPr9Nb(Br5N2)3 / P6_3/m (176) / materials id 568707](https://mdr.nims.go.jp/datasets/bbc15025-2d0f-4cf3-a3c8-fe4c9ac45b45)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.031901100000001,     0.000000020000000,     0.000000000000000 ] # a  - [    -6.015950560000000,    10.419931999999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.866482370000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Pr # 3    coordinates: [  0.982595270000000,  0.420247980000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.722333590000000,  0.178662460000000,  0.066534510000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.178662460000000,  0.456328870000000,  0.566534510000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.821337540000000,  0.543671130000000,  0.433465490000000 ]    mass: 140.907650  - symbol: Pr # 7    coordinates: [  0.277666410000000,  0.821337540000000,  0.933465490000000 ]    mass: 140.907650  - symbol: Pr # 8    coordinates: [  0.579752020000000,  0.562347300000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 9    coordinates: [  0.543671130000000,  0.722333590000000,  0.933465490000000 ]    mass: 140.907650  - symbol: Pr # 10    coordinates: [  0.543671130000000,  0.722333590000000,  0.566534510000000 ]    mass: 140.907650  - symbol: Pr # 11    coordinates: [  0.821337540000000,  0.543671130000000,  0.066534510000000 ]    mass: 140.907650  - symbol: Pr # 12    coordinates: [  0.277666410000000,  0.821337540000000,  0.566534510000000 ]    mass: 140.907650  - symbol: Pr # 13    coordinates: [  0.456328870000000,  0.277666410000000,  0.433465490000000 ]    mass: 140.907650  - symbol: Pr # 14    coordinates: [  0.178662460000000,  0.456328870000000,  0.933465490000000 ]    mass: 140.907650  - symbol: Pr # 15    coordinates: [  0.437652700000000,  0.017404730000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 16    coordinates: [  0.562347300000000,  0.982595270000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Pr # 17    coordinates: [  0.456328870000000,  0.277666410000000,  0.066534510000000 ]    mass: 140.907650  - symbol: Pr # 18    coordinates: [  0.017404730000000,  0.579752020000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Pr # 19    coordinates: [  0.420247980000000,  0.437652700000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Pr # 20    coordinates: [  0.722333590000000,  0.178662460000000,  0.433465490000000 ]    mass: 140.907650  - symbol: Nb # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Br # 23    coordinates: [  0.134790040000000,  0.614846540000000,  0.087829570000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.049539580000000,  0.322177780000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.865209960000000,  0.385153460000000,  0.587829570000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.762098580000000,  0.014154320000000,  0.597278200000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.677822220000000,  0.727361790000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.014154320000000,  0.252055740000000,  0.097278200000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.985845680000000,  0.747944260000000,  0.902721800000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.614846540000000,  0.480056500000000,  0.587829570000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.727361790000000,  0.049539580000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.322177780000000,  0.272638210000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.865209960000000,  0.385153460000000,  0.912170430000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.985845680000000,  0.747944260000000,  0.597278200000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.385153460000000,  0.519943500000000,  0.087829570000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.272638210000000,  0.950460420000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.134790040000000,  0.614846540000000,  0.412170430000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.950460420000000,  0.677822220000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.237901420000000,  0.985845680000000,  0.097278200000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.014154320000000,  0.252055740000000,  0.402721800000000 ]    mass: 79.904000  - symbol: Br # 41    coordinates: [  0.252055740000000,  0.237901420000000,  0.597278200000000 ]    mass: 79.904000  - symbol: Br # 42    coordinates: [  0.519943500000000,  0.134790040000000,  0.587829570000000 ]    mass: 79.904000  - symbol: Br # 43    coordinates: [  0.614846540000000,  0.480056500000000,  0.912170430000000 ]    mass: 79.904000  - symbol: Br # 44    coordinates: [  0.747944260000000,  0.762098580000000,  0.097278200000000 ]    mass: 79.904000  - symbol: Br # 45    coordinates: [  0.237901420000000,  0.985845680000000,  0.402721800000000 ]    mass: 79.904000  - symbol: Br # 46    coordinates: [  0.385153460000000,  0.519943500000000,  0.412170430000000 ]    mass: 79.904000  - symbol: Br # 47    coordinates: [  0.480056500000000,  0.865209960000000,  0.087829570000000 ]    mass: 79.904000  - symbol: Br # 48    coordinates: [  0.762098580000000,  0.014154320000000,  0.902721800000000 ]    mass: 79.904000  - symbol: Br # 49    coordinates: [  0.252055740000000,  0.237901420000000,  0.902721800000000 ]    mass: 79.904000  - symbol: Br # 50    coordinates: [  0.480056500000000,  0.865209960000000,  0.412170430000000 ]    mass: 79.904000  - symbol: Br # 51    coordinates: [  0.747944260000000,  0.762098580000000,  0.402721800000000 ]    mass: 79.904000  - symbol: Br # 52    coordinates: [  0.519943500000000,  0.134790040000000,  0.912170430000000 ]    mass: 79.904000  - symbol: N  # 53    coordinates: [  0.372691520000000,  0.557130460000000,  0.850407590000000 ]    mass: 14.006700  - symbol: N  # 54    coordinates: [  0.372691520000000,  0.557130460000000,  0.649592410000000 ]    mass: 14.006700  - symbol: N  # 55    coordinates: [  0.442869540000000,  0.815561050000000,  0.850407590000000 ]    mass: 14.006700  - symbol: N  # 56    coordinates: [  0.815561050000000,  0.372691520000000,  0.350407590000000 ]    mass: 14.006700  - symbol: N  # 57    coordinates: [  0.557130460000000,  0.184438950000000,  0.350407590000000 ]    mass: 14.006700  - symbol: N  # 58    coordinates: [  0.557130460000000,  0.184438950000000,  0.149592410000000 ]    mass: 14.006700  - symbol: N  # 59    coordinates: [  0.184438950000000,  0.627308480000000,  0.850407590000000 ]    mass: 14.006700  - symbol: N  # 60    coordinates: [  0.627308480000000,  0.442869540000000,  0.350407590000000 ]    mass: 14.006700  - symbol: N  # 61    coordinates: [  0.815561050000000,  0.372691520000000,  0.149592410000000 ]    mass: 14.006700  - symbol: N  # 62    coordinates: [  0.184438950000000,  0.627308480000000,  0.649592410000000 ]    mass: 14.006700  - symbol: N  # 63    coordinates: [  0.627308480000000,  0.442869540000000,  0.149592410000000 ]    mass: 14.006700  - symbol: N  # 64    coordinates: [  0.442869540000000,  0.815561050000000,  0.649592410000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.083112385210705,     0.047984958092939,     0.000000000000000 ] # a*  - [    -0.000000000159526,     0.095969916026352,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.072116343086657 ] # c*unit_cell:  lattice:  - [    12.031901100000001,     0.000000020000000,     0.000000000000000 ] # a  - [    -6.015950560000000,    10.419931999999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.866482370000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.982595270000000,  0.420247980000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.722333590000000,  0.178662460000000,  0.066534510000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.178662460000000,  0.456328870000000,  0.566534510000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.821337540000000,  0.543671130000000,  0.433465490000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.277666410000000,  0.821337540000000,  0.933465490000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.579752020000000,  0.562347300000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 8  - symbol: Pr # 9    coordinates: [  0.543671130000000,  0.722333590000000,  0.933465490000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 10    coordinates: [  0.543671130000000,  0.722333590000000,  0.566534510000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 11    coordinates: [  0.821337540000000,  0.543671130000000,  0.066534510000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 12    coordinates: [  0.277666410000000,  0.821337540000000,  0.566534510000000 ]    mass: 140.907650    reduced_to: 12  - symbol: Pr # 13    coordinates: [  0.456328870000000,  0.277666410000000,  0.433465490000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 14    coordinates: [  0.178662460000000,  0.456328870000000,  0.933465490000000 ]    mass: 140.907650    reduced_to: 14  - symbol: Pr # 15    coordinates: [  0.437652700000000,  0.017404730000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 16    coordinates: [  0.562347300000000,  0.982595270000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 16  - symbol: Pr # 17    coordinates: [  0.456328870000000,  0.277666410000000,  0.066534510000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 18    coordinates: [  0.017404730000000,  0.579752020000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 18  - symbol: Pr # 19    coordinates: [  0.420247980000000,  0.437652700000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 19  - symbol: Pr # 20    coordinates: [  0.722333590000000,  0.178662460000000,  0.433465490000000 ]    mass: 140.907650    reduced_to: 20  - symbol: Nb # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.134790040000000,  0.614846540000000,  0.087829570000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.049539580000000,  0.322177780000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.865209960000000,  0.385153460000000,  0.587829570000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.762098580000000,  0.014154320000000,  0.597278200000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.677822220000000,  0.727361790000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.014154320000000,  0.252055740000000,  0.097278200000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.985845680000000,  0.747944260000000,  0.902721800000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.614846540000000,  0.480056500000000,  0.587829570000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.727361790000000,  0.049539580000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.322177780000000,  0.272638210000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.865209960000000,  0.385153460000000,  0.912170430000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.985845680000000,  0.747944260000000,  0.597278200000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.385153460000000,  0.519943500000000,  0.087829570000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.272638210000000,  0.950460420000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.134790040000000,  0.614846540000000,  0.412170430000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.950460420000000,  0.677822220000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.237901420000000,  0.985845680000000,  0.097278200000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.014154320000000,  0.252055740000000,  0.402721800000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 41    coordinates: [  0.252055740000000,  0.237901420000000,  0.597278200000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.519943500000000,  0.134790040000000,  0.587829570000000 ]    mass: 79.904000    reduced_to: 42  - symbol: Br # 43    coordinates: [  0.614846540000000,  0.480056500000000,  0.912170430000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.747944260000000,  0.762098580000000,  0.097278200000000 ]    mass: 79.904000    reduced_to: 44  - symbol: Br # 45    coordinates: [  0.237901420000000,  0.985845680000000,  0.402721800000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.385153460000000,  0.519943500000000,  0.412170430000000 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 47    coordinates: [  0.480056500000000,  0.865209960000000,  0.087829570000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 48    coordinates: [  0.762098580000000,  0.014154320000000,  0.902721800000000 ]    mass: 79.904000    reduced_to: 48  - symbol: Br # 49    coordinates: [  0.252055740000000,  0.237901420000000,  0.902721800000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.480056500000000,  0.865209960000000,  0.412170430000000 ]    mass: 79.904000    reduced_to: 50  - symbol: Br # 51    coordinates: [  0.747944260000000,  0.762098580000000,  0.402721800000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 52    coordinates: [  0.519943500000000,  0.134790040000000,  0.912170430000000 ]    mass: 79.904000    reduced_to: 52  - symbol: N  # 53    coordinates: [  0.372691520000000,  0.557130460000000,  0.850407590000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.372691520000000,  0.557130460000000,  0.649592410000000 ]    mass: 14.006700    reduced_to: 54  - symbol: N  # 55    coordinates: [  0.442869540000000,  0.815561050000000,  0.850407590000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.815561050000000,  0.372691520000000,  0.350407590000000 ]    mass: 14.006700    reduced_to: 56  - symbol: N  # 57    coordinates: [  0.557130460000000,  0.184438950000000,  0.350407590000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.557130460000000,  0.184438950000000,  0.149592410000000 ]    mass: 14.006700    reduced_to: 58  - symbol: N  # 59    coordinates: [  0.184438950000000,  0.627308480000000,  0.850407590000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 60    coordinates: [  0.627308480000000,  0.442869540000000,  0.350407590000000 ]    mass: 14.006700    reduced_to: 60  - symbol: N  # 61    coordinates: [  0.815561050000000,  0.372691520000000,  0.149592410000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.184438950000000,  0.627308480000000,  0.649592410000000 ]    mass: 14.006700    reduced_to: 62  - symbol: N  # 63    coordinates: [  0.627308480000000,  0.442869540000000,  0.149592410000000 ]    mass: 14.006700    reduced_to: 63  - symbol: N  # 64    coordinates: [  0.442869540000000,  0.815561050000000,  0.649592410000000 ]    mass: 14.006700    reduced_to: 64supercell:  lattice:  - [    12.031901100000001,     0.000000020000000,     0.000000000000000 ] # a  - [    -6.015950560000000,    10.419931999999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.866482370000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.982595270000000,  0.420247980000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.722333590000000,  0.178662460000000,  0.066534510000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.178662460000000,  0.456328870000000,  0.566534510000000 ]    mass: 140.907650    reduced_to: 5  - 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