# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3e996f9-4158-49c1-abaa-73763104e3a9/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 BaGa12O19 / P6_3mc (186) / materials id 850536](https://mdr.nims.go.jp/datasets/0c485eb7-cd70-403d-9ea3-6ddf6da99f6a)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.826344840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.913172430000000,     5.045762650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.997033500000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250848520000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750848520000000 ]    mass: 137.327000  - symbol: Ga # 3    coordinates: [  0.337461320000000,  0.168730660000000,  0.108268750000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.335006200000000,  0.167503100000000,  0.391008930000000 ]    mass: 69.723000  - symbol: Ga # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.689150450000000 ]    mass: 69.723000  - symbol: Ga # 6    coordinates: [  0.832496900000000,  0.664993800000000,  0.391008930000000 ]    mass: 69.723000  - symbol: Ga # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.527156380000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.831269340000000,  0.662538680000000,  0.108268750000000 ]    mass: 69.723000  - symbol: Ga # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.999703230000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.499703230000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.972499050000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.742360760000000 ]    mass: 69.723000  - symbol: Ga # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.810672370000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.242360760000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.832496900000000,  0.167503100000000,  0.391008930000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.831269340000000,  0.168730660000000,  0.108268750000000 ]    mass: 69.723000  - symbol: Ga # 17    coordinates: [  0.167503100000000,  0.832496900000000,  0.891008930000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.168730660000000,  0.831269340000000,  0.608268750000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.189150450000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.027156380000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.310672370000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.472499050000000 ]    mass: 69.723000  - symbol: Ga # 23    coordinates: [  0.167503100000000,  0.335006200000000,  0.891008930000000 ]    mass: 69.723000  - symbol: Ga # 24    coordinates: [  0.168730660000000,  0.337461320000000,  0.608268750000000 ]    mass: 69.723000  - symbol: Ga # 25    coordinates: [  0.664993800000000,  0.832496900000000,  0.891008930000000 ]    mass: 69.723000  - symbol: Ga # 26    coordinates: [  0.662538680000000,  0.831269340000000,  0.608268750000000 ]    mass: 69.723000  - symbol: O  # 27    coordinates: [  0.311122810000000,  0.155561400000000,  0.948198890000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.309842230000000,  0.154921110000000,  0.552529550000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.502822230000000,  0.497177770000000,  0.351196360000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.503196610000000,  0.496803390000000,  0.148414460000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.364878640000000,  0.182439310000000,  0.749134270000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.445053560000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.150236640000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.844438600000000,  0.688877190000000,  0.948198890000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.851689330000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.650236640000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.845078890000000,  0.690157770000000,  0.552529550000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.351689330000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.054806580000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.817560690000000,  0.635121360000000,  0.749134270000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.502822230000000,  0.005644450000000,  0.351196360000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.503196610000000,  0.006393210000000,  0.148414460000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.817560690000000,  0.182439310000000,  0.749134270000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.155561400000000,  0.844438600000000,  0.448198890000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.154921110000000,  0.845078890000000,  0.052529550000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.994355550000000,  0.497177770000000,  0.351196360000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.993606790000000,  0.496803390000000,  0.148414460000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.005644450000000,  0.502822230000000,  0.851196360000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.006393210000000,  0.503196610000000,  0.648414460000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.844438600000000,  0.155561400000000,  0.948198890000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.845078890000000,  0.154921110000000,  0.552529550000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.182439310000000,  0.817560690000000,  0.249134270000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.497177770000000,  0.994355550000000,  0.851196360000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.333333330000000,  0.666666670000000,  0.554806580000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.155561400000000,  0.311122810000000,  0.448198890000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.333333330000000,  0.666666670000000,  0.945053560000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.154921110000000,  0.309842230000000,  0.052529550000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.182439310000000,  0.364878640000000,  0.249134270000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.496803390000000,  0.993606790000000,  0.648414460000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.635121360000000,  0.817560690000000,  0.249134270000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.497177770000000,  0.502822230000000,  0.851196360000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.496803390000000,  0.503196610000000,  0.648414460000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.688877190000000,  0.844438600000000,  0.448198890000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.690157770000000,  0.845078890000000,  0.052529550000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.171634193900545,     0.099093048246402,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.198186095812493,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.043483869343409 ] # c*unit_cell:  lattice:  - [     5.826344840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.913172430000000,     5.045762650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.997033500000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250848520000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750848520000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.337461320000000,  0.168730660000000,  0.108268750000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.335006200000000,  0.167503100000000,  0.391008930000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.689150450000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.832496900000000,  0.664993800000000,  0.391008930000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.527156380000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.831269340000000,  0.662538680000000,  0.108268750000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.999703230000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.499703230000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.972499050000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.742360760000000 ]    mass: 69.723000    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.810672370000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.242360760000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Ga # 15    coordinates: [  0.832496900000000,  0.167503100000000,  0.391008930000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.831269340000000,  0.168730660000000,  0.108268750000000 ]    mass: 69.723000    reduced_to: 16  - symbol: Ga # 17    coordinates: [  0.167503100000000,  0.832496900000000,  0.891008930000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.168730660000000,  0.831269340000000,  0.608268750000000 ]    mass: 69.723000    reduced_to: 18  - symbol: Ga # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.189150450000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.027156380000000 ]    mass: 69.723000    reduced_to: 20  - symbol: Ga # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.310672370000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.472499050000000 ]    mass: 69.723000    reduced_to: 22  - symbol: Ga # 23    coordinates: [  0.167503100000000,  0.335006200000000,  0.891008930000000 ]    mass: 69.723000    reduced_to: 23  - symbol: Ga # 24    coordinates: [  0.168730660000000,  0.337461320000000,  0.608268750000000 ]    mass: 69.723000    reduced_to: 24  - symbol: Ga # 25    coordinates: [  0.664993800000000,  0.832496900000000,  0.891008930000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.662538680000000,  0.831269340000000,  0.608268750000000 ]    mass: 69.723000    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.311122810000000,  0.155561400000000,  0.948198890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.309842230000000,  0.154921110000000,  0.552529550000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.502822230000000,  0.497177770000000,  0.351196360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.503196610000000,  0.496803390000000,  0.148414460000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.364878640000000,  0.182439310000000,  0.749134270000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.445053560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.150236640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.844438600000000,  0.688877190000000,  0.948198890000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.851689330000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.650236640000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.845078890000000,  0.690157770000000,  0.552529550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.351689330000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.054806580000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.817560690000000,  0.635121360000000,  0.749134270000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.502822230000000,  0.005644450000000,  0.351196360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.503196610000000,  0.006393210000000,  0.148414460000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.817560690000000,  0.182439310000000,  0.749134270000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.155561400000000,  0.844438600000000,  0.448198890000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.154921110000000,  0.845078890000000,  0.052529550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.994355550000000,  0.497177770000000,  0.351196360000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.993606790000000,  0.496803390000000,  0.148414460000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.005644450000000,  0.502822230000000,  0.851196360000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.006393210000000,  0.503196610000000,  0.648414460000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.844438600000000,  0.155561400000000,  0.948198890000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.845078890000000,  0.154921110000000,  0.552529550000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.182439310000000,  0.817560690000000,  0.249134270000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.497177770000000,  0.994355550000000,  0.851196360000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.333333330000000,  0.666666670000000,  0.554806580000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.155561400000000,  0.311122810000000,  0.448198890000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.333333330000000,  0.666666670000000,  0.945053560000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.154921110000000,  0.309842230000000,  0.052529550000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.182439310000000,  0.364878640000000,  0.249134270000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.496803390000000,  0.993606790000000,  0.648414460000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.635121360000000,  0.817560690000000,  0.249134270000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.497177770000000,  0.502822230000000,  0.851196360000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.496803390000000,  0.503196610000000,  0.648414460000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.688877190000000,  0.844438600000000,  0.448198890000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.690157770000000,  0.845078890000000,  0.052529550000000 ]    mass: 15.999400    reduced_to: 64supercell:  lattice:  - [     5.826344840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.913172430000000,     5.045762650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.997033500000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250848520000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750848520000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.337461320000000,  0.168730660000000,  0.108268750000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.335006200000000,  0.167503100000000,  0.391008930000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.689150450000000 ]    mass: 69.723000    reduced_to: 5  - 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