# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c57e578-2433-47de-a868-b4fa684b7466/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 BaSmC2O6F / R-3m (166) / materials id 15073](https://mdr.nims.go.jp/datasets/88fe70f9-465d-4f53-8641-c36d2b3fbab6)

## 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-3m"  number: 166  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,   1 ]primitive_cell:  lattice:  - [     2.497153010000002,     1.441731966666665,    12.514843353333321 ] # a  - [    -2.497153019999997,     1.441731966666665,    12.514843353333321 ] # b  - [     0.000000010000003,    -2.883463933333335,    12.514843353333321 ] # c  points:  - symbol: C  # 1    coordinates: [  0.874374380000000,  0.874374370000001,  0.874374380000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.125625620000000,  0.125625620000000,  0.125625620000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.606493260000000,  0.606493270000001,  0.606493260000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.393506740000000,  0.393506750000000,  0.393506740000000 ]    mass: 12.010700  - symbol: O  # 5    coordinates: [  0.977320700000000,  0.425011450000000,  0.977320700000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.425011460000000,  0.977320690000000,  0.977320700000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.692258070000000,  0.245531920000000,  0.245531940000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.245531940000000,  0.692258050000000,  0.245531940000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.245531940000000,  0.245531920000000,  0.692258070000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.754468060000000,  0.754468070000001,  0.307741930000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.307741930000000,  0.754468070000001,  0.754468060000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.754468060000000,  0.307741940000001,  0.754468060000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.574988540000000,  0.022679300000001,  0.022679300000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.022679300000000,  0.574988540000000,  0.022679300000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.022679300000000,  0.022679300000000,  0.574988540000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.977320700000000,  0.977320690000000,  0.425011460000000 ]    mass: 15.999400  - symbol: F  # 17    coordinates: [  0.315112860000000,  0.315112860000001,  0.315112860000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.684887140000000,  0.684887130000000,  0.684887140000000 ]    mass: 18.998403  - symbol: Ba # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 20    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Sm # 21    coordinates: [  0.255031260000000,  0.255031260000001,  0.255031260000000 ]    mass: 150.360000  - symbol: Sm # 22    coordinates: [  0.744968740000000,  0.744968730000000,  0.744968740000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.200228018466061,     0.115601700954960,     0.026635038403781 ] # a*  - [    -0.200228018466061,     0.115601699566158,     0.026635038403781 ] # b*  - [    -0.000000000000000,    -0.231203400521119,     0.026635038403781 ] # c*unit_cell:  lattice:  - [     4.994306030000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.497153030000000,     4.325195900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    37.544530060000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.207707710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.125625620000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.273159930000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.060173410000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.541041050000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.458958950000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.606493260000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.393506740000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.874374380000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.792292290000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.939826590000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.726840070000000 ]    mass: 12.010700    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.850769750000000,  0.149230250000000,  0.126550950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.298460510000000,  0.149230250000000,  0.126550950000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.631150760000000,  0.815575370000000,  0.061107310000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.184424630000000,  0.815575370000000,  0.061107310000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.184424630000000,  0.368849240000000,  0.061107310000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.482242040000000,  0.964484090000000,  0.272226020000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.035515910000000,  0.517757960000000,  0.272226020000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.482242040000000,  0.517757960000000,  0.272226020000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.368206160000000,  0.184103080000000,  0.206782380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.815896920000000,  0.184103080000000,  0.206782380000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.815896920000000,  0.631793840000000,  0.206782380000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.850769750000000,  0.701539490000000,  0.126550950000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.517436410000000,  0.482563590000000,  0.459884290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.965127170000000,  0.482563590000000,  0.459884290000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.297817420000000,  0.148908710000000,  0.394440650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.851091290000000,  0.148908710000000,  0.394440650000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.851091290000000,  0.702182580000000,  0.394440650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.148908710000000,  0.297817420000000,  0.605559350000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.702182580000000,  0.851091290000000,  0.605559350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.148908710000000,  0.851091290000000,  0.605559350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.034872830000000,  0.517436410000000,  0.540115710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.482563590000000,  0.517436410000000,  0.540115710000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.482563590000000,  0.965127170000000,  0.540115710000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.517436410000000,  0.034872830000000,  0.459884290000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.184103080000000,  0.815896920000000,  0.793217620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.631793840000000,  0.815896920000000,  0.793217620000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.964484090000000,  0.482242040000000,  0.727773980000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.517757960000000,  0.482242040000000,  0.727773980000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.517757960000000,  0.035515910000000,  0.727773980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.815575370000000,  0.631150760000000,  0.938892690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.368849240000000,  0.184424630000000,  0.938892690000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.815575370000000,  0.184424630000000,  0.938892690000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.701539490000000,  0.850769750000000,  0.873449050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.149230250000000,  0.850769750000000,  0.873449050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.149230250000000,  0.298460510000000,  0.873449050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.184103080000000,  0.368206160000000,  0.793217620000000 ]    mass: 15.999400    reduced_to: 24  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.315112860000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.666666670000000,  0.333333330000000,  0.018220470000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.648446190000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.351553810000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.981779530000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.684887140000000 ]    mass: 18.998403    reduced_to: 50  - symbol: Ba # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 60    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Sm # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.255031260000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.078302070000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.588364600000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 64    coordinates: [  0.333333330000000,  0.666666670000000,  0.411635400000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.921697930000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 66    coordinates: [  0.000000000000000,  0.000000000000000,  0.744968740000000 ]    mass: 150.360000    reduced_to: 62supercell:  lattice:  - [     4.994306030000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.497153030000000,     4.325195900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    37.544530060000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.207707710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.125625620000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.273159930000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.060173410000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.541041050000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.458958950000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.606493260000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.393506740000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.874374380000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.792292290000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.939826590000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.726840070000000 ]    mass: 12.010700    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.850769750000000,  0.149230250000000,  0.126550950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.298460510000000,  0.149230250000000,  0.126550950000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.631150760000000,  0.815575370000000,  0.061107310000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.184424630000000,  0.815575370000000,  0.061107310000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.184424630000000,  0.368849240000000,  0.061107310000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.482242040000000,  0.964484090000000,  0.272226020000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.035515910000000,  0.517757960000000,  0.272226020000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.482242040000000,  0.517757960000000,  0.272226020000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.368206160000000,  0.184103080000000,  0.206782380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.815896920000000,  0.184103080000000,  0.206782380000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.815896920000000,  0.631793840000000,  0.206782380000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.850769750000000,  0.701539490000000,  0.126550950000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.517436410000000,  0.482563590000000,  0.459884290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.965127170000000,  0.482563590000000,  0.459884290000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.297817420000000,  0.148908710000000,  0.394440650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.851091290000000,  0.148908710000000,  0.394440650000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.851091290000000,  0.702182580000000,  0.394440650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.148908710000000,  0.297817420000000,  0.605559350000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.702182580000000,  0.851091290000000,  0.605559350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.148908710000000,  0.851091290000000,  0.605559350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.034872830000000,  0.517436410000000,  0.540115710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.482563590000000,  0.517436410000000,  0.540115710000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.482563590000000,  0.965127170000000,  0.540115710000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.517436410000000,  0.034872830000000,  0.459884290000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.184103080000000,  0.815896920000000,  0.793217620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.631793840000000,  0.815896920000000,  0.793217620000000 ]    mass: 15.999400    reduced_to: 14  - 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