# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/813ff60d-aafa-4115-aae4-2a48af01ba09/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 CaMg3(CO3)4 / R32 (155) / materials id 6524](https://mdr.nims.go.jp/datasets/a162d874-611a-452a-97dc-278390f456a5)

## 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: "R32"  number: 155  Hall_symbol: "R 3 2\""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,   2 ]primitive_cell:  lattice:  - [     4.768403793333338,     2.753039209999997,     2.581346069999997 ] # a  - [    -4.768403786666662,     2.753039209999997,     2.581346069999997 ] # b  - [    -0.000000006666662,    -5.506078420000002,     2.581346069999997 ] # c  points:  - symbol: C  # 1    coordinates: [  0.956420300000000,  0.043579700000001,  0.500000000000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.043579700000000,  0.500000000000001,  0.956420300000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.500000000000000,  0.956420300000002,  0.043579700000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 12.010700  - symbol: O  # 5    coordinates: [  0.974300270000000,  0.191742240000002,  0.379256650000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.620743350000000,  0.808257760000001,  0.025699730000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.025699730000000,  0.620743350000001,  0.808257760000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.808257760000000,  0.025699730000001,  0.620743350000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.364514420000002,  0.635485580000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.635485580000000,  0.500000000000002,  0.364514420000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.364514420000000,  0.635485580000001,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.092312410000002,  0.907687590000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.907687590000000,  0.500000000000001,  0.092312410000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.092312410000000,  0.907687590000001,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.379256650000000,  0.974300270000001,  0.191742240000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.191742240000000,  0.379256650000001,  0.974300270000000 ]    mass: 15.999400  - symbol: Mg # 17    coordinates: [  0.542797340000000,  0.457202650000001,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 18    coordinates: [  0.457202660000000,  0.000000010000002,  0.542797340000000 ]    mass: 24.305000  - symbol: Mg # 19    coordinates: [  0.000000000000000,  0.542797330000001,  0.457202660000000 ]    mass: 24.305000  - symbol: Ca # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.104856891744061,     0.060539154586594,     0.129131594251263 ] # a*  - [    -0.104856891744061,     0.060539154840512,     0.129131594251264 ] # b*  - [     0.000000000000000,    -0.121078309427105,     0.129131594251263 ] # c*unit_cell:  lattice:  - [     9.536807580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.768403780000000,     8.259117630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.744038210000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.456420300000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.543579700000000,  0.543579700000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.000000000000000,  0.456420300000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.123086960000000,  0.333333330000000,  0.833333330000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.210246370000000,  0.876913040000000,  0.833333330000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 7    coordinates: [  0.666666670000000,  0.789753630000000,  0.833333330000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 9    coordinates: [  0.789753630000000,  0.666666670000000,  0.166666670000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.876913040000000,  0.210246370000000,  0.166666670000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 11    coordinates: [  0.333333330000000,  0.123086960000000,  0.166666670000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 12.010700    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.459200550000000,  0.135843070000000,  0.515099720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.135843070000000,  0.459200550000000,  0.484900280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.540799450000000,  0.676642520000000,  0.484900280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.323357480000000,  0.864156930000000,  0.484900280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.864514420000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.135485580000000,  0.135485580000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.864514420000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.592312410000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.407687590000000,  0.407687590000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.592312410000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.864156930000000,  0.323357480000000,  0.515099720000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.676642520000000,  0.540799450000000,  0.515099720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.125867210000000,  0.469176410000000,  0.848433060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.802509740000000,  0.792533880000000,  0.818233610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.207466120000000,  0.009975850000000,  0.818233610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.990024150000000,  0.197490260000000,  0.818233610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.666666670000000,  0.197847760000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.802152240000000,  0.468818910000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.531181090000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.925645740000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.074354260000000,  0.741020930000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.258979070000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.530823590000000,  0.656690820000000,  0.848433060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.343309180000000,  0.874132790000000,  0.848433060000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.792533880000000,  0.802509740000000,  0.181766390000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.469176410000000,  0.125867210000000,  0.151566940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.874132790000000,  0.343309180000000,  0.151566940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.656690820000000,  0.530823590000000,  0.151566940000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.333333330000000,  0.531181090000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.468818910000000,  0.802152240000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.197847760000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.333333330000000,  0.258979070000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.741020930000000,  0.074354260000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.925645740000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.197490260000000,  0.990024150000000,  0.181766390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.009975850000000,  0.207466120000000,  0.181766390000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Mg # 49    coordinates: [  0.209464010000000,  0.333333330000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.790535990000000,  0.123869330000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 51    coordinates: [  0.666666670000000,  0.876130670000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.876130670000000,  0.666666670000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 53    coordinates: [  0.457202660000000,  0.457202660000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 54    coordinates: [  0.333333330000000,  0.209464010000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 55    coordinates: [  0.542797340000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 56    coordinates: [  0.123869330000000,  0.790535990000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 57    coordinates: [  0.000000000000000,  0.542797340000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Ca # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 58  - symbol: Ca # 59    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 40.078000    reduced_to: 58  - symbol: Ca # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 40.078000    reduced_to: 58supercell:  lattice:  - [     9.536807580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.768403780000000,     8.259117630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.488076420000001 ] # c  points:  - symbol: C  # 1    coordinates: [  0.456420300000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.456420300000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.543579700000000,  0.543579700000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.543579700000000,  0.543579700000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 5    coordinates: [  0.000000000000000,  0.456420300000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.000000000000000,  0.456420300000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 9    coordinates: [  0.123086960000000,  0.333333330000000,  0.416666665000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.123086960000000,  0.333333330000000,  0.916666665000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 11    coordinates: [  0.210246370000000,  0.876913040000000,  0.416666665000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 12    coordinates: [  0.210246370000000,  0.876913040000000,  0.916666665000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 13    coordinates: [  0.666666670000000,  0.789753630000000,  0.416666665000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 14    coordinates: [  0.666666670000000,  0.789753630000000,  0.916666665000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.416666665000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.916666665000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 17    coordinates: [  0.789753630000000,  0.666666670000000,  0.083333335000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 18    coordinates: [  0.789753630000000,  0.666666670000000,  0.583333335000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 19    coordinates: [  0.876913040000000,  0.210246370000000,  0.083333335000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 20    coordinates: [  0.876913040000000,  0.210246370000000,  0.583333335000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 21    coordinates: [  0.333333330000000,  0.123086960000000,  0.083333335000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 22    coordinates: [  0.333333330000000,  0.123086960000000,  0.583333335000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.083333335000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.583333335000000 ]    mass: 12.010700    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.459200550000000,  0.135843070000000,  0.257549860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.459200550000000,  0.135843070000000,  0.757549860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.135843070000000,  0.459200550000000,  0.242450140000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.135843070000000,  0.459200550000000,  0.742450140000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.540799450000000,  0.676642520000000,  0.242450140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.540799450000000,  0.676642520000000,  0.742450140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.323357480000000,  0.864156930000000,  0.242450140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.323357480000000,  0.864156930000000,  0.742450140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.864514420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.864514420000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.135485580000000,  0.135485580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.135485580000000,  0.135485580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.864514420000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.864514420000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.592312410000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.592312410000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.407687590000000,  0.407687590000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.407687590000000,  0.407687590000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.592312410000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.592312410000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.864156930000000,  0.323357480000000,  0.257549860000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.864156930000000,  0.323357480000000,  0.757549860000000 ]    mass: 15.999400    reduced_to: 45  - 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