# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b8a22bc-f054-40d0-b08a-6b31a2113514/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 Lu2(CN2)3 / R-3c (167) / materials id 607712](https://mdr.nims.go.jp/datasets/7283f11c-1182-4ad9-ac3d-d1223b59b0f6)

## 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:  - [     3.104905756666669,     1.792618173333331,     9.799542219999990 ] # a  - [    -3.104905753333330,     1.792618173333331,     9.799542219999990 ] # b  - [    -0.000000003333330,    -3.585236346666668,     9.799542219999990 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.664216260000000,  0.664216270000001,  0.664216260000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.835783740000000,  0.835783730000000,  0.835783740000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.335783740000000,  0.335783750000000,  0.335783740000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.164216260000000,  0.164216260000001,  0.164216260000000 ]    mass: 174.966800  - symbol: C  # 5    coordinates: [  0.455485960000000,  0.044514030000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 6    coordinates: [  0.544514040000000,  0.955485960000001,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 7    coordinates: [  0.955485960000000,  0.250000000000001,  0.544514040000000 ]    mass: 12.010700  - symbol: C  # 8    coordinates: [  0.250000000000000,  0.544514040000001,  0.955485960000000 ]    mass: 12.010700  - symbol: C  # 9    coordinates: [  0.750000000000000,  0.455485960000000,  0.044514030000000 ]    mass: 12.010700  - symbol: C  # 10    coordinates: [  0.044514030000000,  0.750000000000000,  0.455485960000000 ]    mass: 12.010700  - symbol: N  # 11    coordinates: [  0.042850620000000,  0.865102590000000,  0.460328470000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.960328470000000,  0.365102600000001,  0.542850620000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.460328470000000,  0.042850590000000,  0.865102620000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.539671530000000,  0.957149400000001,  0.134897380000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.457149390000000,  0.039671550000000,  0.634897390000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.634897390000000,  0.457149400000000,  0.039671540000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.039671540000000,  0.634897400000000,  0.457149390000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.542850620000000,  0.960328450000001,  0.365102620000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.957149380000000,  0.134897400000001,  0.539671530000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.365102620000000,  0.542850600000001,  0.960328470000000 ]    mass: 14.006700  - symbol: N  # 21    coordinates: [  0.865102620000000,  0.460328440000000,  0.042850620000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.134897380000000,  0.539671550000000,  0.957149380000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.161035483668006,     0.092973879701532,     0.034015194368266 ] # a*  - [    -0.161035483668006,     0.092973880000974,     0.034015194368267 ] # b*  - [     0.000000000000000,    -0.185947759702507,     0.034015194368266 ] # c*unit_cell:  lattice:  - [     6.209811510000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.104905750000000,     5.377854520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    29.398626660000001 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.330882930000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.169117070000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.002450410000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.164216260000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.664216260000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.502450410000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.335783740000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.497549590000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.997549590000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.835783740000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.669117070000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.830882930000000 ]    mass: 174.966800    reduced_to: 4  - symbol: C  # 13    coordinates: [  0.372152630000000,  0.333333330000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 14    coordinates: [  0.294514040000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 14  - symbol: C  # 15    coordinates: [  0.705485960000000,  0.705485960000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 16    coordinates: [  0.000000000000000,  0.294514040000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 17    coordinates: [  0.666666670000000,  0.038819300000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 18    coordinates: [  0.961180700000000,  0.627847370000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 19    coordinates: [  0.038819300000000,  0.666666670000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 20    coordinates: [  0.961180700000000,  0.333333330000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 14  - symbol: C  # 21    coordinates: [  0.372152630000000,  0.038819300000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 22    coordinates: [  0.666666670000000,  0.627847370000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 23    coordinates: [  0.333333330000000,  0.372152630000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 24    coordinates: [  0.627847370000000,  0.961180700000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 25    coordinates: [  0.705485960000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 26    coordinates: [  0.627847370000000,  0.666666670000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 14  - symbol: C  # 27    coordinates: [  0.038819300000000,  0.372152630000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 28    coordinates: [  0.333333330000000,  0.961180700000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 29    coordinates: [  0.000000000000000,  0.705485960000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 30    coordinates: [  0.294514040000000,  0.294514040000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 18  - symbol: N  # 31    coordinates: [  0.920090060000000,  0.662432090000000,  0.122760560000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.670901240000000,  0.746576610000000,  0.289427230000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 33    coordinates: [  0.337567910000000,  0.257657940000000,  0.122760560000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.329098760000000,  0.075675390000000,  0.210572770000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.413243280000000,  0.409008720000000,  0.043906110000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.590991280000000,  0.004234570000000,  0.043906110000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.995765430000000,  0.586756720000000,  0.043906110000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.253423390000000,  0.924324610000000,  0.289427230000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.746576610000000,  0.670901240000000,  0.210572770000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.075675390000000,  0.329098760000000,  0.289427230000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.742342060000000,  0.079909940000000,  0.122760560000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.924324610000000,  0.253423390000000,  0.210572770000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 43    coordinates: [  0.586756720000000,  0.995765430000000,  0.456093890000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 44    coordinates: [  0.337567910000000,  0.079909940000000,  0.622760560000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 45    coordinates: [  0.004234570000000,  0.590991280000000,  0.456093890000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 46    coordinates: [  0.995765430000000,  0.409008720000000,  0.543906110000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 47    coordinates: [  0.079909940000000,  0.742342060000000,  0.377239440000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 48    coordinates: [  0.257657940000000,  0.337567910000000,  0.377239440000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 49    coordinates: [  0.662432090000000,  0.920090060000000,  0.377239440000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 50    coordinates: [  0.920090060000000,  0.257657940000000,  0.622760560000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 51    coordinates: [  0.413243280000000,  0.004234570000000,  0.543906110000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 52    coordinates: [  0.742342060000000,  0.662432090000000,  0.622760560000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 53    coordinates: [  0.409008720000000,  0.413243280000000,  0.456093890000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 54    coordinates: [  0.590991280000000,  0.586756720000000,  0.543906110000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 55    coordinates: [  0.253423390000000,  0.329098760000000,  0.789427230000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 56    coordinates: [  0.004234570000000,  0.413243280000000,  0.956093890000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 57    coordinates: [  0.670901240000000,  0.924324610000000,  0.789427230000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 58    coordinates: [  0.662432090000000,  0.742342060000000,  0.877239440000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 59    coordinates: [  0.746576610000000,  0.075675390000000,  0.710572770000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 60    coordinates: [  0.924324610000000,  0.670901240000000,  0.710572770000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 61    coordinates: [  0.329098760000000,  0.253423390000000,  0.710572770000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 62    coordinates: [  0.586756720000000,  0.590991280000000,  0.956093890000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 63    coordinates: [  0.079909940000000,  0.337567910000000,  0.877239440000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 64    coordinates: [  0.409008720000000,  0.995765430000000,  0.956093890000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 65    coordinates: [  0.075675390000000,  0.746576610000000,  0.789427230000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 66    coordinates: [  0.257657940000000,  0.920090060000000,  0.877239440000000 ]    mass: 14.006700    reduced_to: 42supercell:  lattice:  - [     6.209811510000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.104905750000000,     5.377854520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    29.398626660000001 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.330882930000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.169117070000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.002450410000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.164216260000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.664216260000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.502450410000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.335783740000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.497549590000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.997549590000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.835783740000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.669117070000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.830882930000000 ]    mass: 174.966800    reduced_to: 4  - symbol: C  # 13    coordinates: [  0.372152630000000,  0.333333330000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 14    coordinates: [  0.294514040000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 14  - symbol: C  # 15    coordinates: [  0.705485960000000,  0.705485960000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 16    coordinates: [  0.000000000000000,  0.294514040000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 17    coordinates: [  0.666666670000000,  0.038819300000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 18    coordinates: [  0.961180700000000,  0.627847370000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 19    coordinates: [  0.038819300000000,  0.666666670000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 20    coordinates: [  0.961180700000000,  0.333333330000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 14  - symbol: C  # 21    coordinates: [  0.372152630000000,  0.038819300000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 22    coordinates: [  0.666666670000000,  0.627847370000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 23    coordinates: [  0.333333330000000,  0.372152630000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 24    coordinates: [  0.627847370000000,  0.961180700000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 25    coordinates: [  0.705485960000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 26    coordinates: [  0.627847370000000,  0.666666670000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 14  - symbol: C  # 27    coordinates: [  0.038819300000000,  0.372152630000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 28    coordinates: [  0.333333330000000,  0.961180700000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 29    coordinates: [  0.000000000000000,  0.705485960000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 30    coordinates: [  0.294514040000000,  0.294514040000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 18  - symbol: N  # 31    coordinates: [  0.920090060000000,  0.662432090000000,  0.122760560000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.670901240000000,  0.746576610000000,  0.289427230000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 33    coordinates: [  0.337567910000000,  0.257657940000000,  0.122760560000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.329098760000000,  0.075675390000000,  0.210572770000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.413243280000000,  0.409008720000000,  0.043906110000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.590991280000000,  0.004234570000000,  0.043906110000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.995765430000000,  0.586756720000000,  0.043906110000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.253423390000000,  0.924324610000000,  0.289427230000000 ]    mass: 14.006700    reduced_to: 38  - 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