# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a459a822-793c-440f-b54b-42e1a902e414/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 Ca7(H6Cl)2 / P-6 (174) / materials id 984055](https://mdr.nims.go.jp/datasets/ffca0d27-8834-45d5-9949-b14aab6b5f30)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-6"  number: 174  Hall_symbol: "P -6"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     9.137039320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.568519660000000,     7.912908170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.614036670000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.077765970000000,  0.439661150000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.560338850000000,  0.638104820000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.361895180000000,  0.922234030000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.782327660000000,  0.051423510000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.269095870000000,  0.217672340000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 7    coordinates: [  0.948576490000000,  0.730904130000000,  0.500000000000000 ]    mass: 40.078000  - symbol: H  # 8    coordinates: [  0.390510250000000,  0.176200080000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.823799920000000,  0.214310170000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.301643120000000,  0.391574880000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.785689830000000,  0.609489750000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.089931760000000,  0.698356880000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.608425120000000,  0.910068240000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.562332930000000,  0.117801280000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.057079290000000,  0.284565020000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.555468360000000,  0.437667070000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.882198720000000,  0.444531640000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.715434980000000,  0.772514290000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.227485710000000,  0.942920710000000,  0.500000000000000 ]    mass: 1.007940  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.109444642293605,     0.063187893661604,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.126375787323209,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.276698907983133 ] # c*unit_cell:  lattice:  - [     9.137039320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.568519660000000,     7.912908170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.614036670000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.077765970000000,  0.439661150000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.560338850000000,  0.638104820000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.361895180000000,  0.922234030000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.782327660000000,  0.051423510000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.269095870000000,  0.217672340000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.948576490000000,  0.730904130000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.390510250000000,  0.176200080000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.823799920000000,  0.214310170000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.301643120000000,  0.391574880000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.785689830000000,  0.609489750000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.089931760000000,  0.698356880000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.608425120000000,  0.910068240000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.562332930000000,  0.117801280000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.057079290000000,  0.284565020000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.555468360000000,  0.437667070000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.882198720000000,  0.444531640000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.715434980000000,  0.772514290000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.227485710000000,  0.942920710000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21supercell:  lattice:  - [     9.137039320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.568519660000000,     7.912908170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.842110009999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333333333333 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666666666667 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.077765970000000,  0.439661150000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.077765970000000,  0.439661150000000,  0.333333333333333 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 6    coordinates: [  0.077765970000000,  0.439661150000000,  0.666666666666667 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 7    coordinates: [  0.560338850000000,  0.638104820000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.560338850000000,  0.638104820000000,  0.333333333333333 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 9    coordinates: [  0.560338850000000,  0.638104820000000,  0.666666666666667 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 10    coordinates: [  0.361895180000000,  0.922234030000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.361895180000000,  0.922234030000000,  0.333333333333333 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 12    coordinates: [  0.361895180000000,  0.922234030000000,  0.666666666666667 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 13    coordinates: [  0.782327660000000,  0.051423510000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.782327660000000,  0.051423510000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 15    coordinates: [  0.782327660000000,  0.051423510000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 16    coordinates: [  0.269095870000000,  0.217672340000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 16  - symbol: Ca # 17    coordinates: [  0.269095870000000,  0.217672340000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 16  - symbol: Ca # 18    coordinates: [  0.269095870000000,  0.217672340000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 16  - symbol: Ca # 19    coordinates: [  0.948576490000000,  0.730904130000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 20    coordinates: [  0.948576490000000,  0.730904130000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 21    coordinates: [  0.948576490000000,  0.730904130000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 19  - symbol: H  # 22    coordinates: [  0.390510250000000,  0.176200080000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.390510250000000,  0.176200080000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 24    coordinates: [  0.390510250000000,  0.176200080000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 25    coordinates: [  0.823799920000000,  0.214310170000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.823799920000000,  0.214310170000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.823799920000000,  0.214310170000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 28    coordinates: [  0.301643120000000,  0.391574880000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.301643120000000,  0.391574880000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 30    coordinates: [  0.301643120000000,  0.391574880000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 31    coordinates: [  0.785689830000000,  0.609489750000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.785689830000000,  0.609489750000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.785689830000000,  0.609489750000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 34    coordinates: [  0.089931760000000,  0.698356880000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.089931760000000,  0.698356880000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 36    coordinates: [  0.089931760000000,  0.698356880000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 37    coordinates: [  0.608425120000000,  0.910068240000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.608425120000000,  0.910068240000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.608425120000000,  0.910068240000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.562332930000000,  0.117801280000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.562332930000000,  0.117801280000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 42    coordinates: [  0.562332930000000,  0.117801280000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 43    coordinates: [  0.057079290000000,  0.284565020000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.057079290000000,  0.284565020000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 45    coordinates: [  0.057079290000000,  0.284565020000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 46    coordinates: [  0.555468360000000,  0.437667070000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.555468360000000,  0.437667070000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 48    coordinates: [  0.555468360000000,  0.437667070000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 49    coordinates: [  0.882198720000000,  0.444531640000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.882198720000000,  0.444531640000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.882198720000000,  0.444531640000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 52    coordinates: [  0.715434980000000,  0.772514290000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 53    coordinates: [  0.715434980000000,  0.772514290000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 54    coordinates: [  0.715434980000000,  0.772514290000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 55    coordinates: [  0.227485710000000,  0.942920710000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.227485710000000,  0.942920710000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 57    coordinates: [  0.227485710000000,  0.942920710000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 55  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 58  - symbol: Cl # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 58  - symbol: Cl # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 58  - symbol: Cl # 61    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 63    coordinates: [  0.333333330000000,  0.666666670000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 61born_effective_charge:- # 1 (Ca)  - [  1.858316320000000,  0.125399390000000,  0.000000000000000 ]  - [ -0.125399400000000,  1.858316320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.851950490000000 ]- # 2 (Ca)  - [  2.040570350000000, -0.007778900000000,  0.000000000000000 ]  - [  0.084218110000000,  1.990273290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.958819610000000 ]- # 3 (Ca)  - [  2.035946703870240, -0.086887573413395,  0.000000000000000 ]  - [  0.005109436656641,  1.994896936129759,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.958819610000000 ]- # 4 (Ca)  - [  1.969748406129759, -0.043329041698444,  0.000000000000000 ]  - [  0.048667968333029,  2.061095233870240,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.958819610000000 ]- # 5 (Ca)  - [  2.007051780000000, -0.044545020000000,  0.000000000000000 ]  - [ -0.049180510000000,  2.054199370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.029315190000000 ]- # 6 (Ca)  - [  2.082996817482469,  0.005333622190011,  0.000000000000000 ]  - [  0.000698132145853,  1.978254332517531,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.029315190000000 ]- # 7 (Ca)  - [  2.001828127517531,  0.046164632875299,  0.000000000000000 ]  - [  0.041529142794992,  2.059423022482469,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.029315190000000 ]- # 8 (H)  - [ -0.969027920000000,  0.015522490000000,  0.000000000000000 ]  - [  0.022253340000000, -0.893500390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.871334140000000 ]- # 9 (H)  - [ -0.896024858284189,  0.019894997332247,  0.000000000000000 ]  - [  0.026625847328376, -0.966503451715811,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.871334140000000 ]- # 10 (H)  - [ -1.000046760000000,  0.022871360000000,  0.000000000000000 ]  - [  0.012828360000000, -0.972074840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.882066610000000 ]- # 11 (H)  - [ -0.928739686715811, -0.045513762361798,  0.000000000000000 ]  - [ -0.038782912307762, -0.933788623284189,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.871334140000000 ]- # 12 (H)  - [ -0.994526252212071, -0.016015626670193,  0.000000000000000 ]  - [ -0.026058626635765, -0.977595347787929,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.882066610000000 ]- # 13 (H)  - [ -0.963609387787929,  0.008208766653157,  0.000000000000000 ]  - [ -0.001834233333862, -1.008512212212071,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.882066610000000 ]- # 14 (H)  - [ -0.903185620000000, -0.030034080000000,  0.000000000000000 ]  - [ -0.015517740000000, -0.976735720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.010749350000000 ]- # 15 (H)  - [ -0.937523560000000,  0.021266610000000,  0.000000000000000 ]  - [  0.020153440000000, -0.926622940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.882089110000000 ]- # 16 (H)  - [ -0.938623678348474,  0.035977912549844,  0.000000000000000 ]  - [  0.050494252491403, -0.941297661651526,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.010749350000000 ]- # 17 (H)  - [ -0.978072711651526, -0.027718342529237,  0.000000000000000 ]  - [ -0.013202002531287, -0.901848628348474,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.010749350000000 ]- # 18 (H)  - [ -0.911412687237203, -0.005078320592792,  0.000000000000000 ]  - [ -0.006191490569468, -0.952733812762797,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.882089110000000 ]- # 19 (H)  - [ -0.947283502762797, -0.014518534433971,  0.000000000000000 ]  - [ -0.015631704402290, -0.916862997237202,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.882089110000000 ]- # 20 (Cl)  - [ -1.339530700000000,  0.000912780000000,  0.000000000000000 ]  - [ -0.000912780000000, -1.339530700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.440498650000000 ]- # 21 (Cl)  - [ -1.288851180000000,  0.019866620000000,  0.000000000000000 ]  - [ -0.019866630000000, -1.288851180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.437138570000000 ]dielectric_constant:  - [  4.536452830000000,  0.000010320000000,  0.000000000000000 ]  - [ -0.000010320000000,  4.536452830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.362033720000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0793244900000000,  0.0003898000000000,  0.0000000000000000 ]  - [  -0.0028773300000000, -0.0000010600000000,  0.0000031300000000 ]  - [  -0.0028773300000000, -0.0000010600000000, -0.0000031300000000 ]  - 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