# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ef65e54-9825-4aca-b3e0-61de2bf638c2/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 MgH12SeO9 / R3 (146) / materials id 504894](https://mdr.nims.go.jp/datasets/22b165a0-9b1b-4aec-9046-20964782cf30)

## 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: "R3"  number: 146  Hall_symbol: "R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.438775766666671,     2.562728409999997,     2.851125646666663 ] # a  - [    -4.438775783333329,     2.562728369999997,     2.851125646666663 ] # b  - [     0.000000016666671,    -5.125456780000002,     2.851125646666663 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.001133400000000,  0.001133400000000,  0.001133400000000 ]    mass: 24.305000  - symbol: Se # 2    coordinates: [  0.456564320000000,  0.456564320000001,  0.456564320000000 ]    mass: 78.960000  - symbol: O  # 3    coordinates: [  0.500558350000000,  0.409696120000001,  0.743138050000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.409696120000000,  0.743138050000002,  0.500558350000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.743138050000000,  0.500558350000002,  0.409696120000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.128700270000000,  0.331656120000001,  0.948585990000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.331656120000000,  0.948585990000001,  0.128700270000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.948585990000000,  0.128700270000001,  0.331656120000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.856940970000000,  0.655178320000001,  0.033027830000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.655178300000000,  0.033027850000002,  0.856940970000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.033027830000000,  0.856940990000001,  0.655178300000000 ]    mass: 15.999400  - symbol: H  # 12    coordinates: [  0.044169860000000,  0.467500300000001,  0.974254140000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.467500320000000,  0.974254120000001,  0.044169860000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.974254140000000,  0.044169840000001,  0.467500320000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.262124810000000,  0.372663600000001,  0.864011440000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.372663590000000,  0.864011450000001,  0.262124810000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.864011440000000,  0.262124820000001,  0.372663590000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.715949510000000,  0.572755140000002,  0.909779680000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.572755140000000,  0.909779680000002,  0.715949510000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.909779680000000,  0.715949510000002,  0.572755140000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.810686180000000,  0.612466780000002,  0.183258810000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.612466770000000,  0.183258820000002,  0.810686180000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.183258810000000,  0.810686190000002,  0.612466770000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.112643671148111,     0.065034854359015,     0.116912887975682 ] # a*  - [    -0.112643671734172,     0.065034853626439,     0.116912887975682 ] # b*  - [     0.000000000586061,    -0.130069707985454,     0.116912887975682 ] # c*unit_cell:  lattice:  - [     8.877551550000000,     0.000000040000000,     0.000000000000000 ] # a  - [    -4.438775800000000,     7.688185150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.553376940000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.001133400000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.334466740000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.667800070000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.456564320000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.789897650000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.123230980000000 ]    mass: 78.960000    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.949427510000000,  0.807992790000000,  0.551130840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.858565280000000,  0.050572490000000,  0.551130840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.192007210000000,  0.141434720000000,  0.551130840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.659052810000000,  0.521061470000000,  0.469647460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.862008660000000,  0.340947190000000,  0.469647460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.478938530000000,  0.137991340000000,  0.469647460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.341891930000000,  0.482021210000000,  0.515049040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.140129260000000,  0.658108070000000,  0.515049040000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.517978790000000,  0.859870740000000,  0.515049040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.616094170000000,  0.141326130000000,  0.884464170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.525231950000000,  0.383905830000000,  0.884464170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.858673870000000,  0.474768050000000,  0.884464170000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.325719480000000,  0.854394810000000,  0.802980790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 20    coordinates: [  0.528675330000000,  0.674280520000000,  0.802980790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 21    coordinates: [  0.145605190000000,  0.471324670000000,  0.802980790000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 22    coordinates: [  0.008558600000000,  0.815354540000000,  0.848382370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 23    coordinates: [  0.806795930000000,  0.991441400000000,  0.848382370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 24    coordinates: [  0.184645460000000,  0.193204070000000,  0.848382370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 25    coordinates: [  0.282760840000000,  0.474659460000000,  0.217797510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.191898620000000,  0.717239160000000,  0.217797510000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.525340540000000,  0.808101380000000,  0.217797510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.992386150000000,  0.187728140000000,  0.136314120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.195341990000000,  0.007613850000000,  0.136314120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 30    coordinates: [  0.812271860000000,  0.804658010000000,  0.136314120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 31    coordinates: [  0.675225260000000,  0.148687880000000,  0.181715700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.473462590000000,  0.324774740000000,  0.181715700000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 33    coordinates: [  0.851312120000000,  0.526537410000000,  0.181715700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: H  # 34    coordinates: [  0.548861760000000,  0.521053960000000,  0.495308100000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.972192220000000,  0.451138240000000,  0.495308100000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.478946040000000,  0.027807780000000,  0.495308100000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.762524860000000,  0.635588510000000,  0.499599950000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.873063640000000,  0.237475140000000,  0.499599950000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.364411490000000,  0.126936360000000,  0.499599950000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.983121400000000,  0.823048430000000,  0.732828110000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.839927030000000,  0.016878600000000,  0.732828110000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.176951570000000,  0.160072970000000,  0.732828110000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.275215590000000,  0.352211780000000,  0.535470590000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.076996180000000,  0.724784410000000,  0.535470590000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 45    coordinates: [  0.647788220000000,  0.923003820000000,  0.535470590000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.215528430000000,  0.854387300000000,  0.828641430000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 47    coordinates: [  0.638858890000000,  0.784471570000000,  0.828641430000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 48    coordinates: [  0.145612700000000,  0.361141110000000,  0.828641430000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 49    coordinates: [  0.429191530000000,  0.968921850000000,  0.832933280000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 50    coordinates: [  0.539730310000000,  0.570808470000000,  0.832933280000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 51    coordinates: [  0.031078150000000,  0.460269690000000,  0.832933280000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 52    coordinates: [  0.649788070000000,  0.156381760000000,  0.066161450000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 53    coordinates: [  0.506593690000000,  0.350211930000000,  0.066161450000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 54    coordinates: [  0.843618240000000,  0.493406310000000,  0.066161450000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 55    coordinates: [  0.941882250000000,  0.685545110000000,  0.868803920000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 56    coordinates: [  0.743662850000000,  0.058117750000000,  0.868803920000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 57    coordinates: [  0.314454890000000,  0.256337150000000,  0.868803920000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 58    coordinates: [  0.882195100000000,  0.187720630000000,  0.161974760000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 59    coordinates: [  0.305525550000000,  0.117804900000000,  0.161974760000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 60    coordinates: [  0.812279370000000,  0.694474450000000,  0.161974760000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 61    coordinates: [  0.095858190000000,  0.302255180000000,  0.166266610000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 62    coordinates: [  0.206396970000000,  0.904141810000000,  0.166266610000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 63    coordinates: [  0.697744820000000,  0.793603030000000,  0.166266610000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 64    coordinates: [  0.316454730000000,  0.489715090000000,  0.399494780000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 65    coordinates: [  0.173260360000000,  0.683545270000000,  0.399494780000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 66    coordinates: [  0.510284910000000,  0.826739640000000,  0.399494780000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 67    coordinates: [  0.608548920000000,  0.018878450000000,  0.202137260000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 68    coordinates: [  0.410329520000000,  0.391451080000000,  0.202137260000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 69    coordinates: [  0.981121550000000,  0.589670480000000,  0.202137260000000 ]    mass: 1.007940    reduced_to: 45supercell:  lattice:  - [     8.877551550000000,     0.000000040000000,     0.000000000000000 ] # a  - [    -4.438775800000000,     7.688185150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.553376940000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.001133400000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.334466740000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.667800070000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.456564320000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.789897650000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.123230980000000 ]    mass: 78.960000    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.949427510000000,  0.807992790000000,  0.551130840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.858565280000000,  0.050572490000000,  0.551130840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.192007210000000,  0.141434720000000,  0.551130840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.659052810000000,  0.521061470000000,  0.469647460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.862008660000000,  0.340947190000000,  0.469647460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.478938530000000,  0.137991340000000,  0.469647460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.341891930000000,  0.482021210000000,  0.515049040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.140129260000000,  0.658108070000000,  0.515049040000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.517978790000000,  0.859870740000000,  0.515049040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.616094170000000,  0.141326130000000,  0.884464170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.525231950000000,  0.383905830000000,  0.884464170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.858673870000000,  0.474768050000000,  0.884464170000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.325719480000000,  0.854394810000000,  0.802980790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 20    coordinates: [  0.528675330000000,  0.674280520000000,  0.802980790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 21    coordinates: [  0.145605190000000,  0.471324670000000,  0.802980790000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 22    coordinates: [  0.008558600000000,  0.815354540000000,  0.848382370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 23    coordinates: [  0.806795930000000,  0.991441400000000,  0.848382370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 24    coordinates: [  0.184645460000000,  0.193204070000000,  0.848382370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 25    coordinates: [  0.282760840000000,  0.474659460000000,  0.217797510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.191898620000000,  0.717239160000000,  0.217797510000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.525340540000000,  0.808101380000000,  0.217797510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.992386150000000,  0.187728140000000,  0.136314120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.195341990000000,  0.007613850000000,  0.136314120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 30    coordinates: [  0.812271860000000,  0.804658010000000,  0.136314120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 31    coordinates: [  0.675225260000000,  0.148687880000000,  0.181715700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.473462590000000,  0.324774740000000,  0.181715700000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 33    coordinates: [  0.851312120000000,  0.526537410000000,  0.181715700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: H  # 34    coordinates: [  0.548861760000000,  0.521053960000000,  0.495308100000000 ]    mass: 1.007940    reduced_to: 34  - 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