# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36307150-49f8-408d-baa2-90f74bfff3ff/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 BaLiZr2F11 / I4/m (87) / materials id 555845](https://mdr.nims.go.jp/datasets/2c53d30f-25ae-45ca-bfe0-43bf6a414b12)

## 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: "I4/m"  number: 87  Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.080183750000000,     4.080183750000000,     5.609275060000000 ] # a  - [     4.080183750000000,    -4.080183750000000,     5.609275060000000 ] # b  - [     4.080183750000000,     4.080183750000000,    -5.609275060000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.193183730000000,  0.193183730000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.806816270000000,  0.806816270000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Zr # 5    coordinates: [  0.638047330000000,  0.214926700000000,  0.852974030000000 ]    mass: 91.224000  - symbol: Zr # 6    coordinates: [  0.785073300000000,  0.638047330000000,  0.423120630000000 ]    mass: 91.224000  - symbol: Zr # 7    coordinates: [  0.361952670000000,  0.785073300000000,  0.147025970000000 ]    mass: 91.224000  - symbol: Zr # 8    coordinates: [  0.214926700000000,  0.361952670000000,  0.576879370000000 ]    mass: 91.224000  - symbol: F  # 9    coordinates: [  0.811232000000000,  0.532844740000000,  0.133784340000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.811602220000000,  0.882547440000000,  0.694149660000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.053718250000000,  0.840639790000000,  0.565695940000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.159360210000000,  0.725056150000000,  0.213078460000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.532844740000000,  0.399060400000000,  0.721612740000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.677447660000000,  0.811232000000000,  0.278387260000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.488022310000000,  0.053718250000000,  0.213078460000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.600939600000000,  0.322552340000000,  0.133784340000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.511977690000000,  0.946281750000000,  0.786921540000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.117452560000000,  0.811602220000000,  0.929054780000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.882547440000000,  0.188397780000000,  0.070945220000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.946281750000000,  0.159360210000000,  0.434304060000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.467155260000000,  0.600939600000000,  0.278387260000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.399060400000000,  0.677447660000000,  0.866215660000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.188768000000000,  0.467155260000000,  0.866215660000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.322552340000000,  0.188768000000000,  0.721612740000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.840639790000000,  0.274943850000000,  0.786921540000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.725056150000000,  0.511977690000000,  0.565695940000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.188397780000000,  0.117452560000000,  0.305850340000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.274943850000000,  0.488022310000000,  0.434304060000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.122543500645038,     0.089138078388333 ] # a*  - [     0.122543500645038,     0.000000000000000,     0.089138078388333 ] # b*  - [     0.122543500645038,     0.122543500645038,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.160367500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.160367500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.218550120000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.193183730000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.306816270000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.693183730000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.806816270000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Zr # 9    coordinates: [  0.214926700000000,  0.638047330000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.138047330000000,  0.285073300000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 11    coordinates: [  0.285073300000000,  0.861952670000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.361952670000000,  0.214926700000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 13    coordinates: [  0.714926700000000,  0.138047330000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 14    coordinates: [  0.638047330000000,  0.785073300000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 15    coordinates: [  0.785073300000000,  0.361952670000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 16    coordinates: [  0.861952670000000,  0.714926700000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 12  - symbol: F  # 17    coordinates: [  0.927698540000000,  0.206085800000000,  0.605146200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.382547440000000,  0.311602220000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.676308740000000,  0.889387200000000,  0.164331050000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.389387200000000,  0.823691260000000,  0.335668950000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.293914200000000,  0.427698540000000,  0.105146200000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.206085800000000,  0.072301460000000,  0.605146200000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.889387200000000,  0.323691260000000,  0.164331050000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.927698540000000,  0.206085800000000,  0.394853800000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.610612800000000,  0.176308740000000,  0.335668950000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.811602220000000,  0.117452560000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.688397780000000,  0.382547440000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.823691260000000,  0.610612800000000,  0.335668950000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.206085800000000,  0.072301460000000,  0.394853800000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.572301460000000,  0.293914200000000,  0.105146200000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.572301460000000,  0.293914200000000,  0.894853800000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.293914200000000,  0.427698540000000,  0.894853800000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.110612800000000,  0.676308740000000,  0.164331050000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.176308740000000,  0.389387200000000,  0.335668950000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.117452560000000,  0.188397780000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.323691260000000,  0.110612800000000,  0.164331050000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.427698540000000,  0.706085800000000,  0.105146200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 40    coordinates: [  0.882547440000000,  0.811602220000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 41    coordinates: [  0.176308740000000,  0.389387200000000,  0.664331050000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 42    coordinates: [  0.889387200000000,  0.323691260000000,  0.835668950000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 43    coordinates: [  0.793914200000000,  0.927698540000000,  0.605146200000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 44    coordinates: [  0.706085800000000,  0.572301460000000,  0.105146200000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 45    coordinates: [  0.389387200000000,  0.823691260000000,  0.664331050000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 46    coordinates: [  0.427698540000000,  0.706085800000000,  0.894853800000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 47    coordinates: [  0.110612800000000,  0.676308740000000,  0.835668950000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 48    coordinates: [  0.311602220000000,  0.617452560000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 50    coordinates: [  0.188397780000000,  0.882547440000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 51    coordinates: [  0.323691260000000,  0.110612800000000,  0.835668950000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 52    coordinates: [  0.706085800000000,  0.572301460000000,  0.894853800000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 53    coordinates: [  0.072301460000000,  0.793914200000000,  0.605146200000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 54    coordinates: [  0.072301460000000,  0.793914200000000,  0.394853800000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 55    coordinates: [  0.793914200000000,  0.927698540000000,  0.394853800000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 56    coordinates: [  0.610612800000000,  0.176308740000000,  0.664331050000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 58    coordinates: [  0.676308740000000,  0.889387200000000,  0.835668950000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 59    coordinates: [  0.617452560000000,  0.688397780000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 60    coordinates: [  0.823691260000000,  0.610612800000000,  0.664331050000000 ]    mass: 18.998403    reduced_to: 38supercell:  lattice:  - [     8.160367500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.160367500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.218550120000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.193183730000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.306816270000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.693183730000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.806816270000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Zr # 9    coordinates: [  0.214926700000000,  0.638047330000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.138047330000000,  0.285073300000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 11    coordinates: [  0.285073300000000,  0.861952670000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.361952670000000,  0.214926700000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 13    coordinates: [  0.714926700000000,  0.138047330000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 14    coordinates: [  0.638047330000000,  0.785073300000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 15    coordinates: [  0.785073300000000,  0.361952670000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 16    coordinates: [  0.861952670000000,  0.714926700000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 12  - symbol: F  # 17    coordinates: [  0.927698540000000,  0.206085800000000,  0.605146200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.382547440000000,  0.311602220000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.676308740000000,  0.889387200000000,  0.164331050000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.389387200000000,  0.823691260000000,  0.335668950000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.293914200000000,  0.427698540000000,  0.105146200000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.206085800000000,  0.072301460000000,  0.605146200000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.889387200000000,  0.323691260000000,  0.164331050000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.927698540000000,  0.206085800000000,  0.394853800000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.610612800000000,  0.176308740000000,  0.335668950000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.811602220000000,  0.117452560000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.688397780000000,  0.382547440000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.823691260000000,  0.610612800000000,  0.335668950000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.206085800000000,  0.072301460000000,  0.394853800000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.572301460000000,  0.293914200000000,  0.105146200000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.572301460000000,  0.293914200000000,  0.894853800000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.293914200000000,  0.427698540000000,  0.894853800000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.110612800000000,  0.676308740000000,  0.164331050000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.176308740000000,  0.389387200000000,  0.335668950000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.117452560000000,  0.188397780000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.323691260000000,  0.110612800000000,  0.164331050000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.427698540000000,  0.706085800000000,  0.105146200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 40    coordinates: [  0.882547440000000,  0.811602220000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 41    coordinates: [  0.176308740000000,  0.389387200000000,  0.664331050000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 42    coordinates: [  0.889387200000000,  0.323691260000000,  0.835668950000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 43    coordinates: [  0.793914200000000,  0.927698540000000,  0.605146200000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 44    coordinates: [  0.706085800000000,  0.572301460000000,  0.105146200000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 45    coordinates: [  0.389387200000000,  0.823691260000000,  0.664331050000000 ]    mass: 18.998403    reduced_to: 23  - 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