# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68b2356c-9fb1-4eca-88ee-c9bbcb2996a0/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 MgH6(NCl)2 / Imma (74) / materials id 697168](https://mdr.nims.go.jp/datasets/ee5f85d5-682a-4c57-a603-1550c5afd636)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.023743315000000,     3.725687180000000,     4.018184395000000 ] # a  - [     4.023743315000000,    -3.725687180000000,     4.018184395000000 ] # b  - [     4.023743315000000,     3.725687180000000,    -4.018184395000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.243972090000000,  0.493972090000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.756027910000000,  0.506027910000000,  0.250000000000000 ]    mass: 24.305000  - symbol: H  # 3    coordinates: [  0.344353540000000,  0.269600010000000,  0.425246470000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.655646460000000,  0.080892930000000,  0.925246470000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.655646460000000,  0.730399990000000,  0.574753530000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.344353540000000,  0.919107070000000,  0.074753530000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.275560410000000,  0.104876350000000,  0.547814700000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.724439590000000,  0.272254290000000,  0.829315940000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.942938350000000,  0.272254290000000,  0.047814700000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.057061650000000,  0.104876350000000,  0.329315940000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.724439590000000,  0.895123650000000,  0.452185300000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.275560410000000,  0.727745710000000,  0.170684060000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.057061650000000,  0.727745710000000,  0.952185300000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.942938350000000,  0.895123650000000,  0.670684060000000 ]    mass: 1.007940  - symbol: N  # 15    coordinates: [  0.230646830000000,  0.214908110000000,  0.484261280000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.769353170000000,  0.253614450000000,  0.984261280000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.769353170000000,  0.785091890000000,  0.515738720000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.230646830000000,  0.746385550000000,  0.015738720000000 ]    mass: 14.006700  - symbol: Cl # 19    coordinates: [  0.772394570000000,  0.282274400000000,  0.490120170000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.227605430000000,  0.717725600000000,  0.509879830000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.707845770000000,  0.717725600000000,  0.990120170000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.292154230000000,  0.282274400000000,  0.009879830000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.134203430358853,     0.124434309341844 ] # a*  - [     0.124262399675462,     0.000000000000000,     0.124434309341844 ] # b*  - [     0.124262399675462,     0.134203430358853,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.047486630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.451374360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.036368789999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.993972090000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.506027910000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.493972090000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.006027910000000 ]    mass: 24.305000    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.175246470000000,  0.250000000000000,  0.094353540000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.675246470000000,  0.250000000000000,  0.405646460000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.324753530000000,  0.250000000000000,  0.405646460000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.824753530000000,  0.250000000000000,  0.094353540000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.188565320000000,  0.359249380000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.688565320000000,  0.140750620000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.188565320000000,  0.859249380000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.188565320000000,  0.140750620000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.311434680000000,  0.140750620000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.811434680000000,  0.359249380000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.311434680000000,  0.640750620000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.311434680000000,  0.359249380000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.675246470000000,  0.750000000000000,  0.594353540000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.175246470000000,  0.750000000000000,  0.905646460000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.824753530000000,  0.750000000000000,  0.905646460000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.324753530000000,  0.750000000000000,  0.594353540000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.688565320000000,  0.859249380000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.188565320000000,  0.640750620000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.688565320000000,  0.359249380000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.688565320000000,  0.640750620000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.811434680000000,  0.640750620000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.311434680000000,  0.859249380000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.811434680000000,  0.140750620000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.811434680000000,  0.859249380000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 16  - symbol: N  # 29    coordinates: [  0.234261280000000,  0.250000000000000,  0.980646830000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.734261280000000,  0.250000000000000,  0.519353170000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.265738720000000,  0.250000000000000,  0.519353170000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.765738720000000,  0.250000000000000,  0.980646830000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 33    coordinates: [  0.734261280000000,  0.750000000000000,  0.480646830000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 34    coordinates: [  0.234261280000000,  0.750000000000000,  0.019353170000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 35    coordinates: [  0.765738720000000,  0.750000000000000,  0.019353170000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 36    coordinates: [  0.265738720000000,  0.750000000000000,  0.480646830000000 ]    mass: 14.006700    reduced_to: 32  - symbol: Cl # 37    coordinates: [  0.500000000000000,  0.990120170000000,  0.782274400000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.000000000000000,  0.509879830000000,  0.717725600000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.500000000000000,  0.490120170000000,  0.217725600000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.000000000000000,  0.009879830000000,  0.282274400000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.000000000000000,  0.490120170000000,  0.282274400000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.500000000000000,  0.009879830000000,  0.217725600000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 43    coordinates: [  0.000000000000000,  0.990120170000000,  0.717725600000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 44    coordinates: [  0.500000000000000,  0.509879830000000,  0.782274400000000 ]    mass: 35.453000    reduced_to: 40supercell:  lattice:  - [     8.047486630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.902748720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.036368789999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.500000000000000,  0.125000000000000,  0.993972090000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.500000000000000,  0.625000000000000,  0.993972090000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.125000000000000,  0.506027910000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.625000000000000,  0.506027910000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.375000000000000,  0.493972090000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.000000000000000,  0.875000000000000,  0.493972090000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.375000000000000,  0.006027910000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 8    coordinates: [  0.500000000000000,  0.875000000000000,  0.006027910000000 ]    mass: 24.305000    reduced_to: 3  - symbol: H  # 9    coordinates: [  0.175246470000000,  0.125000000000000,  0.094353540000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.175246470000000,  0.625000000000000,  0.094353540000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.675246470000000,  0.125000000000000,  0.405646460000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.675246470000000,  0.625000000000000,  0.405646460000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.324753530000000,  0.125000000000000,  0.405646460000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.324753530000000,  0.625000000000000,  0.405646460000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.824753530000000,  0.125000000000000,  0.094353540000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.824753530000000,  0.625000000000000,  0.094353540000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.188565320000000,  0.179624690000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.188565320000000,  0.679624690000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.688565320000000,  0.070375310000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.688565320000000,  0.570375310000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.188565320000000,  0.429624690000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.188565320000000,  0.929624690000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.188565320000000,  0.070375310000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.188565320000000,  0.570375310000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.311434680000000,  0.070375310000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.311434680000000,  0.570375310000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.811434680000000,  0.179624690000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.811434680000000,  0.679624690000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.311434680000000,  0.320375310000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.311434680000000,  0.820375310000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.311434680000000,  0.179624690000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.311434680000000,  0.679624690000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.675246470000000,  0.375000000000000,  0.594353540000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.675246470000000,  0.875000000000000,  0.594353540000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 35    coordinates: [  0.175246470000000,  0.375000000000000,  0.905646460000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.175246470000000,  0.875000000000000,  0.905646460000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 37    coordinates: [  0.824753530000000,  0.375000000000000,  0.905646460000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.824753530000000,  0.875000000000000,  0.905646460000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 39    coordinates: [  0.324753530000000,  0.375000000000000,  0.594353540000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.324753530000000,  0.875000000000000,  0.594353540000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 41    coordinates: [  0.688565320000000,  0.429624690000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.688565320000000,  0.929624690000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 43    coordinates: [  0.188565320000000,  0.320375310000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.188565320000000,  0.820375310000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 45    coordinates: [  0.688565320000000,  0.179624690000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.688565320000000,  0.679624690000000,  0.583688970000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 47    coordinates: [  0.688565320000000,  0.320375310000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.688565320000000,  0.820375310000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 49    coordinates: [  0.811434680000000,  0.320375310000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 50    coordinates: [  0.811434680000000,  0.820375310000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 51    coordinates: [  0.311434680000000,  0.429624690000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 52    coordinates: [  0.311434680000000,  0.929624690000000,  0.416311030000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 53    coordinates: [  0.811434680000000,  0.070375310000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 54    coordinates: [  0.811434680000000,  0.570375310000000,  0.916311030000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 55    coordinates: [  0.811434680000000,  0.429624690000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 56    coordinates: [  0.811434680000000,  0.929624690000000,  0.083688970000000 ]    mass: 1.007940    reduced_to: 31  - symbol: N  # 57    coordinates: [  0.234261280000000,  0.125000000000000,  0.980646830000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.234261280000000,  0.625000000000000,  0.980646830000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 59    coordinates: [  0.734261280000000,  0.125000000000000,  0.519353170000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 60    coordinates: [  0.734261280000000,  0.625000000000000,  0.519353170000000 ]    mass: 14.006700    reduced_to: 59  - 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