# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0514061-3495-49fc-ad29-60bbbac7eaa0/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 KNaMg2Si4(O5F)2 / C2/m (12) / materials id 561491](https://mdr.nims.go.jp/datasets/4f23ab2e-85db-4d45-baa1-86545b913656)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.655935850000000,    -4.556239970000000,     0.001491780000000 ] # a  - [     2.655935850000000,     4.556239970000000,     0.001491780000000 ] # b  - [    -2.032574000000000,     0.000000000000000,    10.118786640000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Mg # 3    coordinates: [  0.334303890000000,  0.665696110000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.665696110000000,  0.334303890000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Si # 5    coordinates: [  0.911729070000000,  0.251904110000000,  0.226985120000000 ]    mass: 28.085500  - symbol: Si # 6    coordinates: [  0.748095890000000,  0.088270930000000,  0.773014880000000 ]    mass: 28.085500  - symbol: Si # 7    coordinates: [  0.251904110000000,  0.911729070000000,  0.226985120000000 ]    mass: 28.085500  - symbol: Si # 8    coordinates: [  0.088270930000000,  0.748095890000000,  0.773014880000000 ]    mass: 28.085500  - symbol: O  # 9    coordinates: [  0.322531690000000,  0.959090090000000,  0.384289640000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.052700650000000,  0.052700650000000,  0.170022870000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.061244850000000,  0.556024650000000,  0.160124740000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.938755150000000,  0.443975350000000,  0.839875260000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.677468310000000,  0.040909910000000,  0.615710360000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.947299350000000,  0.947299350000000,  0.829977130000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.959090090000000,  0.322531690000000,  0.384289640000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.443975350000000,  0.938755150000000,  0.839875260000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.040909910000000,  0.677468310000000,  0.615710360000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.556024650000000,  0.061244850000000,  0.160124740000000 ]    mass: 15.999400  - symbol: F  # 19    coordinates: [  0.406701380000000,  0.406701380000000,  0.608504240000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.593298620000000,  0.593298620000000,  0.391495760000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.188236321254534,    -0.109739610576306,     0.037811277779607 ] # a*  - [     0.188236321254534,     0.109739610576306,     0.037811277779607 ] # b*  - [    -0.000055502144538,     0.000000000000000,     0.098814929433483 ] # c*unit_cell:  lattice:  - [     5.311871700000000,     0.000000000000000,     0.002983560000000 ] # a  - [     0.000000000000000,     9.112479940000000,     0.000000000000000 ] # b  - [    -2.032574000000000,     0.000000000000000,    10.118786640000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Mg # 5    coordinates: [  0.500000000000000,  0.165696110000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.834303890000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.665696110000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 8    coordinates: [  0.000000000000000,  0.334303890000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Si # 9    coordinates: [  0.581816590000000,  0.670087520000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.418183410000000,  0.670087520000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.581816590000000,  0.329912480000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.418183410000000,  0.329912480000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.081816590000000,  0.170087520000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 14    coordinates: [  0.918183410000000,  0.170087520000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 15    coordinates: [  0.081816590000000,  0.829912480000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 16    coordinates: [  0.918183410000000,  0.829912480000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.640810890000000,  0.318279200000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.052700650000000,  0.000000000000000,  0.170022870000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.308634750000000,  0.247389900000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.691365250000000,  0.752610100000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.359189110000000,  0.681720800000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.947299350000000,  0.000000000000000,  0.829977130000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.640810890000000,  0.681720800000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.691365250000000,  0.247389900000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.359189110000000,  0.318279200000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.308634750000000,  0.752610100000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.140810890000000,  0.818279200000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.552700650000000,  0.500000000000000,  0.170022870000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 29    coordinates: [  0.808634750000000,  0.747389900000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.191365250000000,  0.252610100000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 31    coordinates: [  0.859189110000000,  0.181720800000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.447299350000000,  0.500000000000000,  0.829977130000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.140810890000000,  0.181720800000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 34    coordinates: [  0.191365250000000,  0.747389900000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 35    coordinates: [  0.859189110000000,  0.818279200000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.808634750000000,  0.252610100000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 26  - symbol: F  # 37    coordinates: [  0.406701380000000,  0.000000000000000,  0.608504240000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.593298620000000,  0.000000000000000,  0.391495760000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.906701380000000,  0.500000000000000,  0.608504240000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.093298620000000,  0.500000000000000,  0.391495760000000 ]    mass: 18.998403    reduced_to: 38supercell:  lattice:  - [    10.623743400000000,     0.000000000000000,     0.005967120000000 ] # a  - [     0.000000000000000,     9.112479940000000,     0.000000000000000 ] # b  - [    -2.032574000000000,     0.000000000000000,    10.118786640000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Mg # 9    coordinates: [  0.250000000000000,  0.165696110000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.750000000000000,  0.165696110000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 11    coordinates: [  0.250000000000000,  0.834303890000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 12    coordinates: [  0.750000000000000,  0.834303890000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 13    coordinates: [  0.000000000000000,  0.665696110000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 14    coordinates: [  0.500000000000000,  0.665696110000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.334303890000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 16    coordinates: [  0.500000000000000,  0.334303890000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Si # 17    coordinates: [  0.290908295000000,  0.670087520000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.790908295000000,  0.670087520000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 19    coordinates: [  0.209091705000000,  0.670087520000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.709091705000000,  0.670087520000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 21    coordinates: [  0.290908295000000,  0.329912480000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 22    coordinates: [  0.790908295000000,  0.329912480000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 23    coordinates: [  0.209091705000000,  0.329912480000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 24    coordinates: [  0.709091705000000,  0.329912480000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 25    coordinates: [  0.040908295000000,  0.170087520000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 26    coordinates: [  0.540908295000000,  0.170087520000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 27    coordinates: [  0.459091705000000,  0.170087520000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 28    coordinates: [  0.959091705000000,  0.170087520000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 29    coordinates: [  0.040908295000000,  0.829912480000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 30    coordinates: [  0.540908295000000,  0.829912480000000,  0.226985120000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 31    coordinates: [  0.459091705000000,  0.829912480000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 32    coordinates: [  0.959091705000000,  0.829912480000000,  0.773014880000000 ]    mass: 28.085500    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.320405445000000,  0.318279200000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.820405445000000,  0.318279200000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.026350325000000,  0.000000000000000,  0.170022870000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.526350325000000,  0.000000000000000,  0.170022870000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.154317375000000,  0.247389900000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.654317375000000,  0.247389900000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.345682625000000,  0.752610100000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.845682625000000,  0.752610100000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.179594555000000,  0.681720800000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.679594555000000,  0.681720800000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.473649675000000,  0.000000000000000,  0.829977130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.973649675000000,  0.000000000000000,  0.829977130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.320405445000000,  0.681720800000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.820405445000000,  0.681720800000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.345682625000000,  0.247389900000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.845682625000000,  0.247389900000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.179594555000000,  0.318279200000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.679594555000000,  0.318279200000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.154317375000000,  0.752610100000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.654317375000000,  0.752610100000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.070405445000000,  0.818279200000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.570405445000000,  0.818279200000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 55    coordinates: [  0.276350325000000,  0.500000000000000,  0.170022870000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 56    coordinates: [  0.776350325000000,  0.500000000000000,  0.170022870000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 57    coordinates: [  0.404317375000000,  0.747389900000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.904317375000000,  0.747389900000000,  0.160124740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 59    coordinates: [  0.095682625000000,  0.252610100000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.595682625000000,  0.252610100000000,  0.839875260000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 61    coordinates: [  0.429594555000000,  0.181720800000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.929594555000000,  0.181720800000000,  0.615710360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 63    coordinates: [  0.223649675000000,  0.500000000000000,  0.829977130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.723649675000000,  0.500000000000000,  0.829977130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 65    coordinates: [  0.070405445000000,  0.181720800000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.570405445000000,  0.181720800000000,  0.384289640000000 ]    mass: 15.999400    reduced_to: 45  - 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