# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/519e9345-4965-45b8-966d-288bff2c19f0/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 KHo2F7 / C2/m (12) / materials id 31030](https://mdr.nims.go.jp/datasets/d99dd6c1-28d1-487f-b9b4-c41ba97eea6f)

## 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:  - [     7.107468595000000,    -3.963363695000000,     0.001277150000000 ] # a  - [     7.107468595000000,     3.963363695000000,     0.001277150000000 ] # b  - [    -6.822504210000000,     0.000000000000000,     9.681903430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.237269700000000,  0.237269700000000,  0.979573030000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.762730300000000,  0.762730300000000,  0.020426970000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.267077180000000,  0.267077180000000,  0.347514450000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.732922820000000,  0.732922820000000,  0.652485550000000 ]    mass: 39.098300  - symbol: Ho # 5    coordinates: [  0.263533330000000,  0.737717790000000,  0.680734460000000 ]    mass: 164.930320  - symbol: Ho # 6    coordinates: [  0.241099610000000,  0.758900390000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 7    coordinates: [  0.262282210000000,  0.736466670000000,  0.319265540000000 ]    mass: 164.930320  - symbol: Ho # 8    coordinates: [  0.758900390000000,  0.241099610000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 9    coordinates: [  0.737717790000000,  0.263533330000000,  0.680734460000000 ]    mass: 164.930320  - symbol: Ho # 10    coordinates: [  0.259184530000000,  0.259184530000000,  0.679189940000000 ]    mass: 164.930320  - symbol: Ho # 11    coordinates: [  0.736466670000000,  0.262282210000000,  0.319265540000000 ]    mass: 164.930320  - symbol: Ho # 12    coordinates: [  0.740815470000000,  0.740815470000000,  0.320810060000000 ]    mass: 164.930320  - symbol: F  # 13    coordinates: [  0.634355440000000,  0.164633920000000,  0.085316010000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.853574640000000,  0.382197060000000,  0.236679920000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.895648090000000,  0.895648090000000,  0.926174310000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.677983060000000,  0.322016940000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.002481020000000,  0.002481020000000,  0.733521440000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.342155800000000,  0.001283340000000,  0.738292560000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.322016940000000,  0.677983060000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.657844200000000,  0.998716660000000,  0.261707440000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.668575360000000,  0.003979120000000,  0.498716650000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.617802940000000,  0.146425360000000,  0.763320080000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.146425360000000,  0.617802940000000,  0.763320080000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.386514720000000,  0.386514720000000,  0.619170150000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.605135340000000,  0.605135340000000,  0.086800760000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.365644560000000,  0.835366080000000,  0.914683990000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.003979120000000,  0.668575360000000,  0.498716650000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.835366080000000,  0.365644560000000,  0.914683990000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.382197060000000,  0.853574640000000,  0.236679920000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.001283340000000,  0.342155800000000,  0.738292560000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.397401760000000,  0.397401760000000,  0.250775490000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.997518980000000,  0.997518980000000,  0.266478560000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.996020880000000,  0.331424640000000,  0.501283350000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.602598240000000,  0.602598240000000,  0.749224510000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.613485280000000,  0.613485280000000,  0.380829850000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.998716660000000,  0.657844200000000,  0.261707440000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.164633920000000,  0.634355440000000,  0.085316010000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.104351910000000,  0.104351910000000,  0.073825690000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.331424640000000,  0.996020880000000,  0.501283350000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.394864660000000,  0.394864660000000,  0.913199240000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.070339627985499,    -0.126155467546614,     0.049565915579567 ] # a*  - [     0.070339627985499,     0.126155467546614,     0.049565915579567 ] # b*  - [    -0.000018557147679,    -0.000000000000000,     0.103272398966887 ] # c*unit_cell:  lattice:  - [    14.214937190000001,     0.000000000000000,     0.002554300000000 ] # a  - [     0.000000000000000,     7.926727390000000,     0.000000000000000 ] # b  - [    -6.822504210000000,     0.000000000000000,     9.681903430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.737269700000000,  0.500000000000000,  0.979573030000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.262730300000000,  0.500000000000000,  0.020426970000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.267077180000000,  0.000000000000000,  0.347514450000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.732922820000000,  0.000000000000000,  0.652485550000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.237269700000000,  0.000000000000000,  0.979573030000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.762730300000000,  0.000000000000000,  0.020426970000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.767077180000000,  0.500000000000000,  0.347514450000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.232922820000000,  0.500000000000000,  0.652485550000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Ho # 9    coordinates: [  0.500625560000000,  0.237092230000000,  0.680734460000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 10    coordinates: [  0.500000000000000,  0.258900390000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 11    coordinates: [  0.499374440000000,  0.237092230000000,  0.319265540000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Ho # 12    coordinates: [  0.500000000000000,  0.741099610000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 12  - symbol: Ho # 13    coordinates: [  0.500625560000000,  0.762907770000000,  0.680734460000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 14    coordinates: [  0.759184530000000,  0.500000000000000,  0.679189940000000 ]    mass: 164.930320    reduced_to: 14  - symbol: Ho # 15    coordinates: [  0.499374440000000,  0.762907770000000,  0.319265540000000 ]    mass: 164.930320    reduced_to: 15  - symbol: Ho # 16    coordinates: [  0.240815470000000,  0.500000000000000,  0.320810060000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 17    coordinates: [  0.000625560000000,  0.737092230000000,  0.680734460000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 18    coordinates: [  0.000000000000000,  0.758900390000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 19    coordinates: [  0.999374440000000,  0.737092230000000,  0.319265540000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Ho # 20    coordinates: [  0.000000000000000,  0.241099610000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 12  - symbol: Ho # 21    coordinates: [  0.000625560000000,  0.262907770000000,  0.680734460000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 22    coordinates: [  0.259184530000000,  0.000000000000000,  0.679189940000000 ]    mass: 164.930320    reduced_to: 14  - symbol: Ho # 23    coordinates: [  0.999374440000000,  0.262907770000000,  0.319265540000000 ]    mass: 164.930320    reduced_to: 15  - symbol: Ho # 24    coordinates: [  0.740815470000000,  0.000000000000000,  0.320810060000000 ]    mass: 164.930320    reduced_to: 16  - symbol: F  # 25    coordinates: [  0.399494680000000,  0.765139240000000,  0.085316010000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.617885850000000,  0.764311210000000,  0.236679920000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.895648090000000,  0.000000000000000,  0.926174310000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.500000000000000,  0.822016940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.502481020000000,  0.500000000000000,  0.733521440000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.671719570000000,  0.329563770000000,  0.738292560000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.177983060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.328280430000000,  0.670436230000000,  0.261707440000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.336277240000000,  0.667701880000000,  0.498716650000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.882114150000000,  0.264311210000000,  0.763320080000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.882114150000000,  0.735688790000000,  0.763320080000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.386514720000000,  0.000000000000000,  0.619170150000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.105135340000000,  0.500000000000000,  0.086800760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.600505320000000,  0.234860760000000,  0.914683990000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.336277240000000,  0.332298120000000,  0.498716650000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.600505320000000,  0.765139240000000,  0.914683990000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.617885850000000,  0.235688790000000,  0.236679920000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.671719570000000,  0.670436230000000,  0.738292560000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.397401760000000,  0.000000000000000,  0.250775490000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.497518980000000,  0.500000000000000,  0.266478560000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.663722760000000,  0.667701880000000,  0.501283350000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.602598240000000,  0.000000000000000,  0.749224510000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.613485280000000,  0.000000000000000,  0.380829850000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.328280430000000,  0.329563770000000,  0.261707440000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.399494680000000,  0.234860760000000,  0.085316010000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.104351910000000,  0.000000000000000,  0.073825690000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.663722760000000,  0.332298120000000,  0.501283350000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.894864660000000,  0.500000000000000,  0.913199240000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.899494680000000,  0.265139240000000,  0.085316010000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 54    coordinates: [  0.117885850000000,  0.264311210000000,  0.236679920000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 55    coordinates: [  0.395648090000000,  0.500000000000000,  0.926174310000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 56    coordinates: [  0.000000000000000,  0.322016940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 57    coordinates: [  0.002481020000000,  0.000000000000000,  0.733521440000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 58    coordinates: [  0.171719570000000,  0.829563770000000,  0.738292560000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 59    coordinates: [  0.000000000000000,  0.677983060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 60    coordinates: [  0.828280430000000,  0.170436230000000,  0.261707440000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 61    coordinates: [  0.836277240000000,  0.167701880000000,  0.498716650000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 62    coordinates: [  0.382114150000000,  0.764311210000000,  0.763320080000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 63    coordinates: [  0.382114150000000,  0.235688790000000,  0.763320080000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 64    coordinates: [  0.886514720000000,  0.500000000000000,  0.619170150000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 65    coordinates: [  0.605135340000000,  0.000000000000000,  0.086800760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 66    coordinates: [  0.100505320000000,  0.734860760000000,  0.914683990000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 67    coordinates: [  0.836277240000000,  0.832298120000000,  0.498716650000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 68    coordinates: [  0.100505320000000,  0.265139240000000,  0.914683990000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 69    coordinates: [  0.117885850000000,  0.735688790000000,  0.236679920000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 70    coordinates: [  0.171719570000000,  0.170436230000000,  0.738292560000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 71    coordinates: [  0.897401760000000,  0.500000000000000,  0.250775490000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 72    coordinates: [  0.997518980000000,  0.000000000000000,  0.266478560000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 73    coordinates: [  0.163722760000000,  0.167701880000000,  0.501283350000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 74    coordinates: [  0.102598240000000,  0.500000000000000,  0.749224510000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 75    coordinates: [  0.113485280000000,  0.500000000000000,  0.380829850000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 76    coordinates: [  0.828280430000000,  0.829563770000000,  0.261707440000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 77    coordinates: [  0.899494680000000,  0.734860760000000,  0.085316010000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 78    coordinates: [  0.604351910000000,  0.500000000000000,  0.073825690000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 79    coordinates: [  0.163722760000000,  0.832298120000000,  0.501283350000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 80    coordinates: [  0.394864660000000,  0.000000000000000,  0.913199240000000 ]    mass: 18.998403    reduced_to: 52supercell:  lattice:  - [    14.214937190000001,     0.000000000000000,     0.002554300000000 ] # a  - [     0.000000000000000,     7.926727390000000,     0.000000000000000 ] # b  - [    -6.822504210000000,     0.000000000000000,     9.681903430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.737269700000000,  0.500000000000000,  0.979573030000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.262730300000000,  0.500000000000000,  0.020426970000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.267077180000000,  0.000000000000000,  0.347514450000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.732922820000000,  0.000000000000000,  0.652485550000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.237269700000000,  0.000000000000000,  0.979573030000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.762730300000000,  0.000000000000000,  0.020426970000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.767077180000000,  0.500000000000000,  0.347514450000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.232922820000000,  0.500000000000000,  0.652485550000000 ]    mass: 39.098300    reduced_to: 4  - 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