# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02241726-8daa-4ff7-bad2-60355f71df77/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 Ba3In2F12 / P4/mbm (127) / materials id 28274](https://mdr.nims.go.jp/datasets/209fadaf-66ab-45b8-ac30-3cd069872e84)

## 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: "P4/mbm"  number: 127  Hall_symbol: "-P 4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.534935900000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.534935900000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.633500620000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.793878990000000,  0.293878990000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.706121010000000,  0.793878990000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.293878990000000,  0.206121010000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.206121010000000,  0.706121010000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.725534330000000,  0.556046210000000,  0.259796790000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.274465670000000,  0.443953790000000,  0.259796790000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.556046210000000,  0.274465670000000,  0.259796790000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.443953790000000,  0.725534330000000,  0.259796790000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.056046210000000,  0.225534330000000,  0.740203210000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.774465670000000,  0.056046210000000,  0.740203210000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.776069410000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.776069410000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.223930590000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.223930590000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.056046210000000,  0.225534330000000,  0.259796790000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.774465670000000,  0.056046210000000,  0.259796790000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.225534330000000,  0.943953790000000,  0.259796790000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.943953790000000,  0.774465670000000,  0.259796790000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.556046210000000,  0.274465670000000,  0.740203210000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.443953790000000,  0.725534330000000,  0.740203210000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.725534330000000,  0.556046210000000,  0.740203210000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.274465670000000,  0.443953790000000,  0.740203210000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.943953790000000,  0.774465670000000,  0.740203210000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.225534330000000,  0.943953790000000,  0.740203210000000 ]    mass: 18.998403  - symbol: In # 25    coordinates: [  0.633111610000000,  0.133111610000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 26    coordinates: [  0.866888390000000,  0.633111610000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 27    coordinates: [  0.133111610000000,  0.366888390000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 28    coordinates: [  0.366888390000000,  0.866888390000000,  0.000000000000000 ]    mass: 114.818000  - symbol: Ba # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 31    coordinates: [  0.820014880000000,  0.320014880000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 32    coordinates: [  0.679985120000000,  0.820014880000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 33    coordinates: [  0.320014880000000,  0.179985120000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 34    coordinates: [  0.179985120000000,  0.679985120000000,  0.500000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.104877474844902,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.104877474844902,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.177509521601863 ] # c*unit_cell:  lattice:  - [     9.534935900000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.534935900000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.633500620000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.793878990000000,  0.293878990000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.706121010000000,  0.793878990000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.293878990000000,  0.206121010000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.206121010000000,  0.706121010000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.725534330000000,  0.556046210000000,  0.259796790000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.274465670000000,  0.443953790000000,  0.259796790000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.556046210000000,  0.274465670000000,  0.259796790000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.443953790000000,  0.725534330000000,  0.259796790000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.056046210000000,  0.225534330000000,  0.740203210000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.774465670000000,  0.056046210000000,  0.740203210000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.776069410000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.776069410000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.223930590000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.223930590000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.056046210000000,  0.225534330000000,  0.259796790000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.774465670000000,  0.056046210000000,  0.259796790000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.225534330000000,  0.943953790000000,  0.259796790000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.943953790000000,  0.774465670000000,  0.259796790000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.556046210000000,  0.274465670000000,  0.740203210000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.443953790000000,  0.725534330000000,  0.740203210000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.725534330000000,  0.556046210000000,  0.740203210000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.274465670000000,  0.443953790000000,  0.740203210000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.943953790000000,  0.774465670000000,  0.740203210000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.225534330000000,  0.943953790000000,  0.740203210000000 ]    mass: 18.998403    reduced_to: 24  - symbol: In # 25    coordinates: [  0.633111610000000,  0.133111610000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 26    coordinates: [  0.866888390000000,  0.633111610000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 26  - symbol: In # 27    coordinates: [  0.133111610000000,  0.366888390000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 27  - symbol: In # 28    coordinates: [  0.366888390000000,  0.866888390000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.820014880000000,  0.320014880000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 31  - symbol: Ba # 32    coordinates: [  0.679985120000000,  0.820014880000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 32  - symbol: Ba # 33    coordinates: [  0.320014880000000,  0.179985120000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.179985120000000,  0.679985120000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 34supercell:  lattice:  - [     9.534935900000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.534935900000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.267001240000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.793878990000000,  0.293878990000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.793878990000000,  0.293878990000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.706121010000000,  0.793878990000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.706121010000000,  0.793878990000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.293878990000000,  0.206121010000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.293878990000000,  0.206121010000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.206121010000000,  0.706121010000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.206121010000000,  0.706121010000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.725534330000000,  0.556046210000000,  0.129898395000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.725534330000000,  0.556046210000000,  0.629898395000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.274465670000000,  0.443953790000000,  0.129898395000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.274465670000000,  0.443953790000000,  0.629898395000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.556046210000000,  0.274465670000000,  0.129898395000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.556046210000000,  0.274465670000000,  0.629898395000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.443953790000000,  0.725534330000000,  0.129898395000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.443953790000000,  0.725534330000000,  0.629898395000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.056046210000000,  0.225534330000000,  0.370101605000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.056046210000000,  0.225534330000000,  0.870101605000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.774465670000000,  0.056046210000000,  0.370101605000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.774465670000000,  0.056046210000000,  0.870101605000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.388034705000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.888034705000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.388034705000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.888034705000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.111965295000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.611965295000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.111965295000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.611965295000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.056046210000000,  0.225534330000000,  0.129898395000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.056046210000000,  0.225534330000000,  0.629898395000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.774465670000000,  0.056046210000000,  0.129898395000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.774465670000000,  0.056046210000000,  0.629898395000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.225534330000000,  0.943953790000000,  0.129898395000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.225534330000000,  0.943953790000000,  0.629898395000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.943953790000000,  0.774465670000000,  0.129898395000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.943953790000000,  0.774465670000000,  0.629898395000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.556046210000000,  0.274465670000000,  0.370101605000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.556046210000000,  0.274465670000000,  0.870101605000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.443953790000000,  0.725534330000000,  0.370101605000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.443953790000000,  0.725534330000000,  0.870101605000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.725534330000000,  0.556046210000000,  0.370101605000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.725534330000000,  0.556046210000000,  0.870101605000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.274465670000000,  0.443953790000000,  0.370101605000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.274465670000000,  0.443953790000000,  0.870101605000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.943953790000000,  0.774465670000000,  0.370101605000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.943953790000000,  0.774465670000000,  0.870101605000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.225534330000000,  0.943953790000000,  0.370101605000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.225534330000000,  0.943953790000000,  0.870101605000000 ]    mass: 18.998403    reduced_to: 47  - symbol: In # 49    coordinates: [  0.633111610000000,  0.133111610000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 50    coordinates: [  0.633111610000000,  0.133111610000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 51    coordinates: [  0.866888390000000,  0.633111610000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 52    coordinates: [  0.866888390000000,  0.633111610000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 53    coordinates: [  0.133111610000000,  0.366888390000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 54    coordinates: [  0.133111610000000,  0.366888390000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 55    coordinates: [  0.366888390000000,  0.866888390000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 56    coordinates: [  0.366888390000000,  0.866888390000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 55  - symbol: Ba # 57    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 58    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 61    coordinates: [  0.820014880000000,  0.320014880000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 61  - symbol: Ba # 62    coordinates: [  0.820014880000000,  0.320014880000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 61  - symbol: Ba # 63    coordinates: [  0.679985120000000,  0.820014880000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 63  - symbol: Ba # 64    coordinates: [  0.679985120000000,  0.820014880000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 63  - symbol: Ba # 65    coordinates: [  0.320014880000000,  0.179985120000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 65  - symbol: Ba # 66    coordinates: [  0.320014880000000,  0.179985120000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 65  - symbol: Ba # 67    coordinates: [  0.179985120000000,  0.679985120000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 67  - symbol: Ba # 68    coordinates: [  0.179985120000000,  0.679985120000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 67displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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