# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa1c5a19-98e4-47fb-b99d-912f132a1f16/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 CaH12(BrO3)2 / P321 (150) / materials id 24044](https://mdr.nims.go.jp/datasets/9b0fb113-71c9-43df-8079-b285bf4c451a)

## 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: "P321"  number: 150  Hall_symbol: "P 3 2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.999347960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.999673980000000,     6.927638540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.915457780000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.672780720000000,  0.573750870000000,  0.897846820000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.900970140000000,  0.327219280000000,  0.897846820000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.426249130000000,  0.099029860000000,  0.897846820000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.099029860000000,  0.426249130000000,  0.102153180000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.573750870000000,  0.672780720000000,  0.102153180000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.327219280000000,  0.900970140000000,  0.102153180000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.337391400000000,  0.224822820000000,  0.472591910000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.887431420000000,  0.662608600000000,  0.472591910000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.775177180000000,  0.112568580000000,  0.472591910000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.662608600000000,  0.887431420000000,  0.527408090000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.224822820000000,  0.337391400000000,  0.527408090000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.112568580000000,  0.775177180000000,  0.527408090000000 ]    mass: 1.007940  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.302590770000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.697409230000000,  0.697409230000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.302590770000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.794293210000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.205706790000000,  0.205706790000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.794293210000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Ca # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Br # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.572509360000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.427490640000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.125010188955451,     0.072174666318546,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.144349332637092,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.255397978011143 ] # c*unit_cell:  lattice:  - [     7.999347960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.999673980000000,     6.927638540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.915457780000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.672780720000000,  0.573750870000000,  0.897846820000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.900970140000000,  0.327219280000000,  0.897846820000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.426249130000000,  0.099029860000000,  0.897846820000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.099029860000000,  0.426249130000000,  0.102153180000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.573750870000000,  0.672780720000000,  0.102153180000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.327219280000000,  0.900970140000000,  0.102153180000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.337391400000000,  0.224822820000000,  0.472591910000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.887431420000000,  0.662608600000000,  0.472591910000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.775177180000000,  0.112568580000000,  0.472591910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.662608600000000,  0.887431420000000,  0.527408090000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.224822820000000,  0.337391400000000,  0.527408090000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.112568580000000,  0.775177180000000,  0.527408090000000 ]    mass: 1.007940    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.302590770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.697409230000000,  0.697409230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.302590770000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.794293210000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.205706790000000,  0.205706790000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.794293210000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: Ca # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.572509360000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.427490640000000 ]    mass: 79.904000    reduced_to: 21supercell:  lattice:  - [     7.999347960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.999673980000000,     6.927638540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.830915560000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.672780720000000,  0.573750870000000,  0.448923410000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.672780720000000,  0.573750870000000,  0.948923410000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.900970140000000,  0.327219280000000,  0.448923410000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.900970140000000,  0.327219280000000,  0.948923410000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.426249130000000,  0.099029860000000,  0.448923410000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.426249130000000,  0.099029860000000,  0.948923410000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.099029860000000,  0.426249130000000,  0.051076590000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.099029860000000,  0.426249130000000,  0.551076590000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.573750870000000,  0.672780720000000,  0.051076590000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.573750870000000,  0.672780720000000,  0.551076590000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.327219280000000,  0.900970140000000,  0.051076590000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.327219280000000,  0.900970140000000,  0.551076590000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.337391400000000,  0.224822820000000,  0.236295955000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.337391400000000,  0.224822820000000,  0.736295955000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.887431420000000,  0.662608600000000,  0.236295955000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.887431420000000,  0.662608600000000,  0.736295955000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.775177180000000,  0.112568580000000,  0.236295955000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.775177180000000,  0.112568580000000,  0.736295955000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.662608600000000,  0.887431420000000,  0.263704045000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.662608600000000,  0.887431420000000,  0.763704045000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.224822820000000,  0.337391400000000,  0.263704045000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.224822820000000,  0.337391400000000,  0.763704045000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.112568580000000,  0.775177180000000,  0.263704045000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.112568580000000,  0.775177180000000,  0.763704045000000 ]    mass: 1.007940    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.302590770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.302590770000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.697409230000000,  0.697409230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.697409230000000,  0.697409230000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.302590770000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.302590770000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.794293210000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.794293210000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.205706790000000,  0.205706790000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.205706790000000,  0.205706790000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.794293210000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.794293210000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: Ca # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.286254680000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.786254680000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.213745320000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.713745320000000 ]    mass: 79.904000    reduced_to: 41born_effective_charge:- # 1 (H)  - [  0.406641410000000, -0.395101670000000, -0.165336060000000 ]  - [ -0.363001350000000,  0.729384330000000,  0.312268920000000 ]  - [ -0.140452110000000,  0.320476250000000,  0.612542480000000 ]- # 2 (H)  - [  0.976966837017039,  0.033723810781076,  0.353100847256293 ]  - [  0.065824131656503,  0.159058902982961, -0.012949231732219 ]  - [  0.347766629092866, -0.038603029849030,  0.612542480000000 ]- # 3 (H)  - [  0.320430362982961,  0.313227378107348, -0.187764787256293 ]  - [  0.345327699553369,  0.815595377017039, -0.299319688267781 ]  - [ -0.207314519092866, -0.281873220150970,  0.612542480000000 ]- # 4 (H)  - [  0.406641410000000,  0.395101670000000,  0.165336060000000 ]  - [  0.363001350000000,  0.729384330000000,  0.312268920000000 ]  - [  0.140452110000000,  0.320476250000000,  0.612542480000000 ]- # 5 (H)  - [  0.976966837017039, -0.033723810781076, -0.353100847256293 ]  - [ -0.065824131656503,  0.159058902982961, -0.012949231732219 ]  - [ -0.347766629092866, -0.038603029849030,  0.612542480000000 ]- # 6 (H)  - [  0.320430362982961, -0.313227378107348,  0.187764787256293 ]  - [ -0.345327699553369,  0.815595377017039, -0.299319688267781 ]  - [  0.207314519092866, -0.281873220150970,  0.612542480000000 ]- # 7 (H)  - [  1.037061770000000,  0.097646190000000,  0.056211730000000 ]  - [  0.114422610000000,  0.333939220000000,  0.057246310000000 ]  - [  0.137681260000000,  0.080117350000000,  0.353910400000000 ]- # 8 (H)  - [  0.417891373432374,  0.243055585001267,  0.021470893682315 ]  - [  0.259832005298113,  0.953109616567626, -0.077303941220362 ]  - [  0.000543030454711, -0.159294143663343,  0.353910400000000 ]- # 9 (H)  - [  0.601548341567626, -0.365866404650884, -0.077682623682315 ]  - [ -0.349089985597124,  0.769452648432374,  0.020057631220362 ]  - [ -0.138224290454711,  0.079176793663343,  0.353910400000000 ]- # 10 (H)  - [  0.601548341567626,  0.365866404650884,  0.077682623682315 ]  - [  0.349089985597124,  0.769452648432374,  0.020057631220362 ]  - [  0.138224290454711,  0.079176793663343,  0.353910400000000 ]- # 11 (H)  - [  0.417891373432374, -0.243055585001267, -0.021470893682315 ]  - [ -0.259832005298113,  0.953109616567626, -0.077303941220362 ]  - [ -0.000543030454711, -0.159294143663343,  0.353910400000000 ]- # 12 (H)  - [  1.037061770000000, -0.097646190000000, -0.056211730000000 ]  - [ -0.114422610000000,  0.333939220000000,  0.057246310000000 ]  - [ -0.137681260000000,  0.080117350000000,  0.353910400000000 ]- # 13 (O)  - [ -1.363083440000000, -0.189835540000000, -0.225292690000000 ]  - [ -0.189835540000000, -1.143880240000000, -0.130072800000000 ]  - [ -0.225541040000000, -0.130216180000000, -1.164925410000000 ]- # 14 (O)  - [ -1.363083440181137,  0.189835539507880,  0.225292694026391 ]  - [  0.189835540282961, -1.143880239818863, -0.130072793026086 ]  - [  0.225541039978875, -0.130216180036590, -1.164925410000000 ]- # 15 (O)  - [ -1.034278639818863, -0.000000000089191, -0.000000004026391 ]  - [  0.000000000298350, -1.472685040181137,  0.260145593026086 ]  - [  0.000000000021125,  0.260432360036589, -1.164925410000000 ]- # 16 (O)  - [ -1.320364560000000, -0.090096370000000, -0.005938140000000 ]  - [ -0.090096370000000, -1.216330230000000, -0.003428390000000 ]  - [  0.087816620000000,  0.050700950000000, -0.960582160000000 ]- # 17 (O)  - [ -1.320364557708762,  0.090096371138919,  0.005938142831050 ]  - [  0.090096371506774, -1.216330232291238, -0.003428385096478 ]  - [ -0.087816620740823,  0.050700948716857, -0.960582160000000 ]- # 18 (O)  - [ -1.164313067291238, -0.000000001414811, -0.000000002831050 ]  - [ -0.000000001230883, -1.372381722708762,  0.006856775096478 ]  - [  0.000000000740823, -0.101401898716857, -0.960582160000000 ]- # 19 (Ca)  - [  2.548181900000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.548181900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.396508840000000 ]- # 20 (Br)  - [ -1.251887190000000, -0.021416140000000,  0.000000000000000 ]  - [  0.021416140000000, -1.251887190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.909351710000000 ]- # 21 (Br)  - [ -1.251887189981068,  0.021416139967210,  0.000000000000000 ]  - [ -0.021416140032790, -1.251887190018931,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.909351710000000 ]dielectric_constant:  - [  2.808894870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.808894870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.645054400000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0774493400000000,  0.0911663200000000,  0.0605469600000000 ]  - [  -0.0000651500000000,  0.0001650900000000, -0.0002742800000000 ]  - [   0.0010247300000000, -0.0005031100000000,  0.0003629800000000 ]  - [  -0.0000076600000000, -0.0000847000000000, -0.0002884800000000 ]  - [  -0.0006277400000000, -0.0004520200000000,  0.0007082900000000 ]  - [  -0.0001293300000000,  0.0000132700000000, -0.0004049400000000 ]  - [   0.0004050300000000,  0.0005561300000000,  0.0001475500000000 ]  - [   0.0006093800000000,  0.0004768900000000,  0.0001291300000000 ]  - [  -0.0003542300000000,  0.0000713400000000,  0.0003475900000000 ]  - [   0.0106871800000000, -0.0308608700000000, -0.0139726600000000 ]  - [   0.0003730800000000, -0.0009704000000000,  0.0001399000000000 ]  - [   0.0003753400000000, -0.0005074200000000,  0.0001881000000000 ]  - 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