# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6683dbe-c405-4663-bc5e-da3cf0bd4c1b/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 Mg2BO3F / Pnma (62) / materials id 7995](https://mdr.nims.go.jp/datasets/c0dd84c8-9db3-4cd2-b123-f8e9d8448e92)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.368937190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.100152660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.415780880000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.325954880000000,  0.750000000000000,  0.629729710000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.825954880000000,  0.750000000000000,  0.870270290000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.174045120000000,  0.250000000000000,  0.129729710000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.674045120000000,  0.250000000000000,  0.370270290000000 ]    mass: 10.811000  - symbol: O  # 5    coordinates: [  0.758444420000000,  0.250000000000000,  0.248502440000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.258444420000000,  0.250000000000000,  0.251497560000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.241555580000000,  0.750000000000000,  0.751497560000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.970512830000000,  0.750000000000000,  0.856525860000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.529487170000000,  0.250000000000000,  0.356525860000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.741555580000000,  0.750000000000000,  0.748502440000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.470512830000000,  0.750000000000000,  0.643474140000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.029487170000000,  0.250000000000000,  0.143474140000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.738852140000000,  0.250000000000000,  0.503618010000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.261147860000000,  0.750000000000000,  0.496381990000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.238852140000000,  0.250000000000000,  0.996381990000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.761147860000000,  0.750000000000000,  0.003618010000000 ]    mass: 15.999400  - symbol: F  # 17    coordinates: [  0.008227540000000,  0.250000000000000,  0.609942300000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.508227540000000,  0.250000000000000,  0.890057700000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.491772460000000,  0.750000000000000,  0.109942300000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.991772460000000,  0.750000000000000,  0.390057700000000 ]    mass: 18.998403  - symbol: Mg # 21    coordinates: [  0.101014500000000,  0.250000000000000,  0.818840460000000 ]    mass: 24.305000  - symbol: Mg # 22    coordinates: [  0.398985500000000,  0.750000000000000,  0.318840460000000 ]    mass: 24.305000  - symbol: Mg # 23    coordinates: [  0.601014500000000,  0.250000000000000,  0.681159540000000 ]    mass: 24.305000  - symbol: Mg # 24    coordinates: [  0.898985500000000,  0.750000000000000,  0.181159540000000 ]    mass: 24.305000  - symbol: Mg # 25    coordinates: [  0.865718390000000,  0.750000000000000,  0.571219950000000 ]    mass: 24.305000  - symbol: Mg # 26    coordinates: [  0.134281610000000,  0.250000000000000,  0.428780050000000 ]    mass: 24.305000  - symbol: Mg # 27    coordinates: [  0.365718390000000,  0.750000000000000,  0.928780050000000 ]    mass: 24.305000  - symbol: Mg # 28    coordinates: [  0.634281610000000,  0.250000000000000,  0.071219950000000 ]    mass: 24.305000  reciprocal_lattice: # without 2pi  - [     0.106735692610615,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.322564760407637,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.106204680498045 ] # c*unit_cell:  lattice:  - [     9.368937190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.100152660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.415780880000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.325954880000000,  0.750000000000000,  0.629729710000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.825954880000000,  0.750000000000000,  0.870270290000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.174045120000000,  0.250000000000000,  0.129729710000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.674045120000000,  0.250000000000000,  0.370270290000000 ]    mass: 10.811000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.758444420000000,  0.250000000000000,  0.248502440000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.258444420000000,  0.250000000000000,  0.251497560000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.241555580000000,  0.750000000000000,  0.751497560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.970512830000000,  0.750000000000000,  0.856525860000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.529487170000000,  0.250000000000000,  0.356525860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.741555580000000,  0.750000000000000,  0.748502440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.470512830000000,  0.750000000000000,  0.643474140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.029487170000000,  0.250000000000000,  0.143474140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.738852140000000,  0.250000000000000,  0.503618010000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.261147860000000,  0.750000000000000,  0.496381990000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.238852140000000,  0.250000000000000,  0.996381990000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.761147860000000,  0.750000000000000,  0.003618010000000 ]    mass: 15.999400    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.008227540000000,  0.250000000000000,  0.609942300000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.508227540000000,  0.250000000000000,  0.890057700000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.491772460000000,  0.750000000000000,  0.109942300000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.991772460000000,  0.750000000000000,  0.390057700000000 ]    mass: 18.998403    reduced_to: 20  - symbol: Mg # 21    coordinates: [  0.101014500000000,  0.250000000000000,  0.818840460000000 ]    mass: 24.305000    reduced_to: 21  - symbol: Mg # 22    coordinates: [  0.398985500000000,  0.750000000000000,  0.318840460000000 ]    mass: 24.305000    reduced_to: 22  - symbol: Mg # 23    coordinates: [  0.601014500000000,  0.250000000000000,  0.681159540000000 ]    mass: 24.305000    reduced_to: 23  - symbol: Mg # 24    coordinates: [  0.898985500000000,  0.750000000000000,  0.181159540000000 ]    mass: 24.305000    reduced_to: 24  - symbol: Mg # 25    coordinates: [  0.865718390000000,  0.750000000000000,  0.571219950000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.134281610000000,  0.250000000000000,  0.428780050000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.365718390000000,  0.750000000000000,  0.928780050000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 28    coordinates: [  0.634281610000000,  0.250000000000000,  0.071219950000000 ]    mass: 24.305000    reduced_to: 28supercell:  lattice:  - [     9.368937190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.400610640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.415780880000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.325954880000000,  0.187500000000000,  0.629729710000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.325954880000000,  0.437500000000000,  0.629729710000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.325954880000000,  0.687500000000000,  0.629729710000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.325954880000000,  0.937500000000000,  0.629729710000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.825954880000000,  0.187500000000000,  0.870270290000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.825954880000000,  0.437500000000000,  0.870270290000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.825954880000000,  0.687500000000000,  0.870270290000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.825954880000000,  0.937500000000000,  0.870270290000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.174045120000000,  0.062500000000000,  0.129729710000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.174045120000000,  0.312500000000000,  0.129729710000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.174045120000000,  0.562500000000000,  0.129729710000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 12    coordinates: [  0.174045120000000,  0.812500000000000,  0.129729710000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 13    coordinates: [  0.674045120000000,  0.062500000000000,  0.370270290000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.674045120000000,  0.312500000000000,  0.370270290000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 15    coordinates: [  0.674045120000000,  0.562500000000000,  0.370270290000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 16    coordinates: [  0.674045120000000,  0.812500000000000,  0.370270290000000 ]    mass: 10.811000    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.758444420000000,  0.062500000000000,  0.248502440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.758444420000000,  0.312500000000000,  0.248502440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.758444420000000,  0.562500000000000,  0.248502440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.758444420000000,  0.812500000000000,  0.248502440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.258444420000000,  0.062500000000000,  0.251497560000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.258444420000000,  0.312500000000000,  0.251497560000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.258444420000000,  0.562500000000000,  0.251497560000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.258444420000000,  0.812500000000000,  0.251497560000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.241555580000000,  0.187500000000000,  0.751497560000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.241555580000000,  0.437500000000000,  0.751497560000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.241555580000000,  0.687500000000000,  0.751497560000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.241555580000000,  0.937500000000000,  0.751497560000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.970512830000000,  0.187500000000000,  0.856525860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.970512830000000,  0.437500000000000,  0.856525860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.970512830000000,  0.687500000000000,  0.856525860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.970512830000000,  0.937500000000000,  0.856525860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.529487170000000,  0.062500000000000,  0.356525860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.529487170000000,  0.312500000000000,  0.356525860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.529487170000000,  0.562500000000000,  0.356525860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.529487170000000,  0.812500000000000,  0.356525860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.741555580000000,  0.187500000000000,  0.748502440000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.741555580000000,  0.437500000000000,  0.748502440000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.741555580000000,  0.687500000000000,  0.748502440000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.741555580000000,  0.937500000000000,  0.748502440000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.470512830000000,  0.187500000000000,  0.643474140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.470512830000000,  0.437500000000000,  0.643474140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.470512830000000,  0.687500000000000,  0.643474140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.470512830000000,  0.937500000000000,  0.643474140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.029487170000000,  0.062500000000000,  0.143474140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.029487170000000,  0.312500000000000,  0.143474140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.029487170000000,  0.562500000000000,  0.143474140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.029487170000000,  0.812500000000000,  0.143474140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.738852140000000,  0.062500000000000,  0.503618010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.738852140000000,  0.312500000000000,  0.503618010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.738852140000000,  0.562500000000000,  0.503618010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.738852140000000,  0.812500000000000,  0.503618010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.261147860000000,  0.187500000000000,  0.496381990000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.261147860000000,  0.437500000000000,  0.496381990000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.261147860000000,  0.687500000000000,  0.496381990000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.261147860000000,  0.937500000000000,  0.496381990000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.238852140000000,  0.062500000000000,  0.996381990000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.238852140000000,  0.312500000000000,  0.996381990000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.238852140000000,  0.562500000000000,  0.996381990000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.238852140000000,  0.812500000000000,  0.996381990000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.761147860000000,  0.187500000000000,  0.003618010000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.761147860000000,  0.437500000000000,  0.003618010000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.761147860000000,  0.687500000000000,  0.003618010000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.761147860000000,  0.937500000000000,  0.003618010000000 ]    mass: 15.999400    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.008227540000000,  0.062500000000000,  0.609942300000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.008227540000000,  0.312500000000000,  0.609942300000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.008227540000000,  0.562500000000000,  0.609942300000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.008227540000000,  0.812500000000000,  0.609942300000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.508227540000000,  0.062500000000000,  0.890057700000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 70    coordinates: [  0.508227540000000,  0.312500000000000,  0.890057700000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 71    coordinates: [  0.508227540000000,  0.562500000000000,  0.890057700000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 72    coordinates: [  0.508227540000000,  0.812500000000000,  0.890057700000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 73    coordinates: [  0.491772460000000,  0.187500000000000,  0.109942300000000 ]    mass: 18.998403    reduced_to: 73  - 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