# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7e1cfef-39bf-44d6-974e-c63914fe685c/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 Na2Mg(CO3)2 / R-3 (148) / materials id 6026](https://mdr.nims.go.jp/datasets/a460d287-fed1-488a-a59e-a4bf716044c7)

## 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-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.476150413333336,     1.429606126666665,     5.422130223333328 ] # a  - [    -2.476150436666664,     1.429606096666665,     5.422130223333328 ] # b  - [     0.000000023333336,    -2.859212223333334,     5.422130223333328 ] # c  points:  - symbol: C  # 1    coordinates: [  0.590434850000000,  0.590434860000001,  0.590434850000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.409565140000000,  0.409565150000000,  0.409565140000000 ]    mass: 12.010700  - symbol: O  # 3    coordinates: [  0.336076060000000,  0.194951410000000,  0.701537840000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.194951400000000,  0.701537850000000,  0.336076060000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.701537840000000,  0.336076070000000,  0.194951400000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.663923940000000,  0.805048610000001,  0.298462160000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.298462160000000,  0.663923940000001,  0.805048610000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.805048610000000,  0.298462160000001,  0.663923940000000 ]    mass: 15.999400  - symbol: Na # 9    coordinates: [  0.199444450000000,  0.199444450000001,  0.199444450000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.800555550000000,  0.800555540000000,  0.800555550000000 ]    mass: 22.989769  - symbol: Mg # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  reciprocal_lattice: # without 2pi  - [     0.201926342278364,     0.116582230351667,     0.061476452907546 ] # a*  - [    -0.201926343690825,     0.116582227055924,     0.061476452907546 ] # b*  - [     0.000000001412461,    -0.233164457407590,     0.061476452907546 ] # c*unit_cell:  lattice:  - [     4.952300850000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -2.476150460000000,     4.288818320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.266390670000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.257101520000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.076231810000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.590434850000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.409565150000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.923768190000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.742898480000000 ]    mass: 12.010700    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.258554290000000,  0.375983930000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.117429630000000,  0.741445710000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.624016070000000,  0.882570370000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.408112370000000,  0.957349410000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.042650590000000,  0.450762960000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.549237040000000,  0.591887630000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.925220960000000,  0.709317260000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.784096290000000,  0.074779040000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.290682740000000,  0.215903710000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.074779040000000,  0.290682740000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.709317260000000,  0.784096290000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.215903710000000,  0.925220960000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.591887630000000,  0.042650590000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.450762960000000,  0.408112370000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.957349410000000,  0.549237040000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.741445710000000,  0.624016070000000,  0.922478230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.375983930000000,  0.117429630000000,  0.922478230000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.882570370000000,  0.258554290000000,  0.922478230000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.199444450000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.133888880000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.532777790000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.467222210000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.866111120000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.800555550000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Mg # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Mg # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Mg # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 31supercell:  lattice:  - [     9.904601700000001,     0.000000060000000,     0.000000000000000 ] # a  - [    -4.952300920000000,     8.577636640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.266390670000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.257101520000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.257101520000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.257101520000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.257101520000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.076231810000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.076231810000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.076231810000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.076231810000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.590434850000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.590434850000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.590434850000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.590434850000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.409565150000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.409565150000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.409565150000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.409565150000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.923768190000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.923768190000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.923768190000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.923768190000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.742898480000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.742898480000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.742898480000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.742898480000000 ]    mass: 12.010700    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.129277145000000,  0.187991965000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.629277145000000,  0.187991965000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.129277145000000,  0.687991965000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.629277145000000,  0.687991965000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.058714815000000,  0.370722855000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.558714815000000,  0.370722855000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.058714815000000,  0.870722855000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.558714815000000,  0.870722855000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.312008035000000,  0.441285185000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.812008035000000,  0.441285185000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.312008035000000,  0.941285185000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.812008035000000,  0.941285185000000,  0.077521770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.204056185000000,  0.478674705000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.704056185000000,  0.478674705000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.204056185000000,  0.978674705000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.704056185000000,  0.978674705000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.021325295000000,  0.225381480000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.521325295000000,  0.225381480000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.021325295000000,  0.725381480000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.521325295000000,  0.725381480000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.274618520000000,  0.295943815000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.774618520000000,  0.295943815000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.274618520000000,  0.795943815000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.774618520000000,  0.795943815000000,  0.255811570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.462610480000000,  0.354658630000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.962610480000000,  0.354658630000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.462610480000000,  0.854658630000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.962610480000000,  0.854658630000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 53    coordinates: [  0.392048145000000,  0.037389520000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.892048145000000,  0.037389520000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.392048145000000,  0.537389520000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 56    coordinates: [  0.892048145000000,  0.537389520000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 57    coordinates: [  0.145341370000000,  0.107951855000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.645341370000000,  0.107951855000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.145341370000000,  0.607951855000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.645341370000000,  0.607951855000000,  0.410855100000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 61    coordinates: [  0.037389520000000,  0.145341370000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.537389520000000,  0.145341370000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.037389520000000,  0.645341370000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.537389520000000,  0.645341370000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.354658630000000,  0.392048145000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.854658630000000,  0.392048145000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.354658630000000,  0.892048145000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.854658630000000,  0.892048145000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 69    coordinates: [  0.107951855000000,  0.462610480000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.607951855000000,  0.462610480000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.107951855000000,  0.962610480000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.607951855000000,  0.962610480000000,  0.589144900000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 73    coordinates: [  0.295943815000000,  0.021325295000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.795943815000000,  0.021325295000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 75    coordinates: [  0.295943815000000,  0.521325295000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 76    coordinates: [  0.795943815000000,  0.521325295000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 77    coordinates: [  0.225381480000000,  0.204056185000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 78    coordinates: [  0.725381480000000,  0.204056185000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 79    coordinates: [  0.225381480000000,  0.704056185000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 80    coordinates: [  0.725381480000000,  0.704056185000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 81    coordinates: [  0.478674705000000,  0.274618520000000,  0.744188430000000 ]    mass: 15.999400    reduced_to: 33  - 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