# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cee70fea-0208-4c50-b4a4-073f8514ba11/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 Ba6Zn7F26 / C2/m (12) / materials id 31026](https://mdr.nims.go.jp/datasets/adb2cc9e-fe8c-4024-acef-172af45d3866)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.651941315000000,    -2.956333430000000,    -0.039360500000000 ] # a  - [     9.651941315000000,     2.956333430000000,    -0.039360500000000 ] # b  - [    -7.587962910000000,     0.000000000000000,     9.685079990000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.626681910000000,  0.626681910000000,  0.163982570000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.373318090000000,  0.373318090000000,  0.836017430000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.910660230000000,  0.910660230000000,  0.422880320000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.089339770000000,  0.089339770000000,  0.577119680000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.852314240000000,  0.852314240000000,  0.078177200000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.147685760000000,  0.147685760000000,  0.921822800000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.109585860000000,  0.109585860000000,  0.325777430000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.890414140000000,  0.890414140000000,  0.674222570000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.407470850000000,  0.407470850000000,  0.424305050000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.592529150000000,  0.592529150000000,  0.575694950000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.774708990000000,  0.275627910000000,  0.914169980000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.724372090000000,  0.225291010000000,  0.085830020000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.225291010000000,  0.724372090000000,  0.085830020000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.481910410000000,  0.004951190000000,  0.617497150000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.995048810000000,  0.518089590000000,  0.382502850000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.518089590000000,  0.995048810000000,  0.382502850000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.004951190000000,  0.481910410000000,  0.617497150000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.476668360000000,  0.015875780000000,  0.849380210000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.984124220000000,  0.523331640000000,  0.150619790000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.523331640000000,  0.984124220000000,  0.150619790000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.015875780000000,  0.476668360000000,  0.849380210000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.283331260000000,  0.745563160000000,  0.678599550000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.254436840000000,  0.716668740000000,  0.321400450000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.716668740000000,  0.254436840000000,  0.321400450000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.745563160000000,  0.283331260000000,  0.678599550000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.275627910000000,  0.774708990000000,  0.914169980000000 ]    mass: 18.998403  - symbol: Zn # 27    coordinates: [  0.743409820000000,  0.256590180000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 28    coordinates: [  0.256590180000000,  0.743409820000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 29    coordinates: [  0.981621640000000,  0.981621640000000,  0.216991050000000 ]    mass: 65.380000  - symbol: Zn # 30    coordinates: [  0.018378360000000,  0.018378360000000,  0.783008950000000 ]    mass: 65.380000  - symbol: Zn # 31    coordinates: [  0.777328030000000,  0.777328030000000,  0.290070140000000 ]    mass: 65.380000  - symbol: Zn # 32    coordinates: [  0.222671970000000,  0.222671970000000,  0.709929860000000 ]    mass: 65.380000  - symbol: Zn # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Ba # 34    coordinates: [  0.340938060000000,  0.340938060000000,  0.099489000000000 ]    mass: 137.327000  - symbol: Ba # 35    coordinates: [  0.659061940000000,  0.659061940000000,  0.900511000000000 ]    mass: 137.327000  - symbol: Ba # 36    coordinates: [  0.641028130000000,  0.641028130000000,  0.403304860000000 ]    mass: 137.327000  - symbol: Ba # 37    coordinates: [  0.358971870000000,  0.358971870000000,  0.596695140000000 ]    mass: 137.327000  - symbol: Ba # 38    coordinates: [  0.146095230000000,  0.146095230000000,  0.153865830000000 ]    mass: 137.327000  - symbol: Ba # 39    coordinates: [  0.853904770000000,  0.853904770000000,  0.846134170000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.051969090270451,    -0.169128419320415,     0.040716187150316 ] # a*  - [     0.051969090270451,     0.169128419320415,     0.040716187150316 ] # b*  - [     0.000422408360014,     0.000000000000000,     0.103582543459061 ] # c*unit_cell:  lattice:  - [    19.303882630000000,     0.000000000000000,    -0.078721000000000 ] # a  - [     0.000000000000000,     5.912666860000000,     0.000000000000000 ] # b  - [    -7.587962910000000,     0.000000000000000,     9.685079990000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.126681910000000,  0.500000000000000,  0.163982570000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.873318090000000,  0.500000000000000,  0.836017430000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.410660230000000,  0.500000000000000,  0.422880320000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.589339770000000,  0.500000000000000,  0.577119680000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.352314240000000,  0.500000000000000,  0.078177200000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.647685760000000,  0.500000000000000,  0.921822800000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.609585860000000,  0.500000000000000,  0.325777430000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.390414140000000,  0.500000000000000,  0.674222570000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.407470850000000,  0.000000000000000,  0.424305050000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.592529150000000,  0.000000000000000,  0.575694950000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.525168450000000,  0.750459460000000,  0.914169980000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.474831550000000,  0.750459460000000,  0.085830020000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.474831550000000,  0.249540540000000,  0.085830020000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.743430800000000,  0.261520390000000,  0.617497150000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.256569200000000,  0.261520390000000,  0.382502850000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.256569200000000,  0.738479610000000,  0.382502850000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.743430800000000,  0.738479610000000,  0.617497150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.746272070000000,  0.269603710000000,  0.849380210000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.253727930000000,  0.269603710000000,  0.150619790000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.253727930000000,  0.730396290000000,  0.150619790000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.746272070000000,  0.730396290000000,  0.849380210000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.514447210000000,  0.231115950000000,  0.678599550000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.485552790000000,  0.231115950000000,  0.321400450000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.485552790000000,  0.768884050000000,  0.321400450000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.514447210000000,  0.768884050000000,  0.678599550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.525168450000000,  0.249540540000000,  0.914169980000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.626681910000000,  0.000000000000000,  0.163982570000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.373318090000000,  0.000000000000000,  0.836017430000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 29    coordinates: [  0.910660230000000,  0.000000000000000,  0.422880320000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 30    coordinates: [  0.089339770000000,  0.000000000000000,  0.577119680000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 31    coordinates: [  0.852314240000000,  0.000000000000000,  0.078177200000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 32    coordinates: [  0.147685760000000,  0.000000000000000,  0.921822800000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 33    coordinates: [  0.109585860000000,  0.000000000000000,  0.325777430000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 34    coordinates: [  0.890414140000000,  0.000000000000000,  0.674222570000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 35    coordinates: [  0.907470850000000,  0.500000000000000,  0.424305050000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 36    coordinates: [  0.092529150000000,  0.500000000000000,  0.575694950000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 37    coordinates: [  0.025168450000000,  0.250459460000000,  0.914169980000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 38    coordinates: [  0.974831550000000,  0.250459460000000,  0.085830020000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 39    coordinates: [  0.974831550000000,  0.749540540000000,  0.085830020000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.243430800000000,  0.761520390000000,  0.617497150000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 41    coordinates: [  0.756569200000000,  0.761520390000000,  0.382502850000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 42    coordinates: [  0.756569200000000,  0.238479610000000,  0.382502850000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 43    coordinates: [  0.243430800000000,  0.238479610000000,  0.617497150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.246272070000000,  0.769603710000000,  0.849380210000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 45    coordinates: [  0.753727930000000,  0.769603710000000,  0.150619790000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 46    coordinates: [  0.753727930000000,  0.230396290000000,  0.150619790000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 47    coordinates: [  0.246272070000000,  0.230396290000000,  0.849380210000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.014447210000000,  0.731115950000000,  0.678599550000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 49    coordinates: [  0.985552790000000,  0.731115950000000,  0.321400450000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 50    coordinates: [  0.985552790000000,  0.268884050000000,  0.321400450000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 51    coordinates: [  0.014447210000000,  0.268884050000000,  0.678599550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 52    coordinates: [  0.025168450000000,  0.749540540000000,  0.914169980000000 ]    mass: 18.998403    reduced_to: 26  - symbol: Zn # 53    coordinates: [  0.500000000000000,  0.756590180000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 54    coordinates: [  0.500000000000000,  0.243409820000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 54  - symbol: Zn # 55    coordinates: [  0.481621640000000,  0.500000000000000,  0.216991050000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 56    coordinates: [  0.518378360000000,  0.500000000000000,  0.783008950000000 ]    mass: 65.380000    reduced_to: 56  - symbol: Zn # 57    coordinates: [  0.277328030000000,  0.500000000000000,  0.290070140000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 58    coordinates: [  0.722671970000000,  0.500000000000000,  0.709929860000000 ]    mass: 65.380000    reduced_to: 58  - symbol: Zn # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 60    coordinates: [  0.000000000000000,  0.256590180000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 61    coordinates: [  0.000000000000000,  0.743409820000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 54  - symbol: Zn # 62    coordinates: [  0.981621640000000,  0.000000000000000,  0.216991050000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 63    coordinates: [  0.018378360000000,  0.000000000000000,  0.783008950000000 ]    mass: 65.380000    reduced_to: 56  - symbol: Zn # 64    coordinates: [  0.777328030000000,  0.000000000000000,  0.290070140000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 65    coordinates: [  0.222671970000000,  0.000000000000000,  0.709929860000000 ]    mass: 65.380000    reduced_to: 58  - symbol: Zn # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Ba # 67    coordinates: [  0.340938060000000,  0.000000000000000,  0.099489000000000 ]    mass: 137.327000    reduced_to: 67  - symbol: Ba # 68    coordinates: [  0.659061940000000,  0.000000000000000,  0.900511000000000 ]    mass: 137.327000    reduced_to: 68  - symbol: Ba # 69    coordinates: [  0.641028130000000,  0.000000000000000,  0.403304860000000 ]    mass: 137.327000    reduced_to: 69  - symbol: Ba # 70    coordinates: [  0.358971870000000,  0.000000000000000,  0.596695140000000 ]    mass: 137.327000    reduced_to: 70  - symbol: Ba # 71    coordinates: [  0.146095230000000,  0.000000000000000,  0.153865830000000 ]    mass: 137.327000    reduced_to: 71  - symbol: Ba # 72    coordinates: [  0.853904770000000,  0.000000000000000,  0.846134170000000 ]    mass: 137.327000    reduced_to: 72  - symbol: Ba # 73    coordinates: [  0.840938060000000,  0.500000000000000,  0.099489000000000 ]    mass: 137.327000    reduced_to: 67  - symbol: Ba # 74    coordinates: [  0.159061940000000,  0.500000000000000,  0.900511000000000 ]    mass: 137.327000    reduced_to: 68  - symbol: Ba # 75    coordinates: [  0.141028130000000,  0.500000000000000,  0.403304860000000 ]    mass: 137.327000    reduced_to: 69  - symbol: Ba # 76    coordinates: [  0.858971870000000,  0.500000000000000,  0.596695140000000 ]    mass: 137.327000    reduced_to: 70  - symbol: Ba # 77    coordinates: [  0.646095230000000,  0.500000000000000,  0.153865830000000 ]    mass: 137.327000    reduced_to: 71  - symbol: Ba # 78    coordinates: [  0.353904770000000,  0.500000000000000,  0.846134170000000 ]    mass: 137.327000    reduced_to: 72supercell:  lattice:  - [    19.303882630000000,     0.000000000000000,    -0.078721000000000 ] # a  - [     0.000000000000000,     5.912666860000000,     0.000000000000000 ] # b  - [    -7.587962910000000,     0.000000000000000,     9.685079990000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.126681910000000,  0.500000000000000,  0.163982570000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.873318090000000,  0.500000000000000,  0.836017430000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.410660230000000,  0.500000000000000,  0.422880320000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.589339770000000,  0.500000000000000,  0.577119680000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.352314240000000,  0.500000000000000,  0.078177200000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.647685760000000,  0.500000000000000,  0.921822800000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.609585860000000,  0.500000000000000,  0.325777430000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.390414140000000,  0.500000000000000,  0.674222570000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.407470850000000,  0.000000000000000,  0.424305050000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.592529150000000,  0.000000000000000,  0.575694950000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.525168450000000,  0.750459460000000,  0.914169980000000 ]    mass: 18.998403    reduced_to: 11  - 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