# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c1b5b46-8170-420c-869a-e0ffbe35bff2/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 Ba8P5Br / I-4 (82) / materials id 34034](https://mdr.nims.go.jp/datasets/09a2bb88-0bcf-499a-969d-ce65fda5f34f)

## 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: "I-4"  number: 82  Hall_symbol: "I -4"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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -4.879553505000000,     4.879553505000000,     4.855072545000000 ] # a  - [     4.879553505000000,    -4.879553505000000,     4.855072545000000 ] # b  - [     4.879553505000000,     4.879553505000000,    -4.855072545000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.368966240000000,  0.742039440000000,  0.245409280000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.732992150000000,  0.980458680000000,  0.091753630000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.888705050000000,  0.641238520000000,  0.908246370000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.496630160000000,  0.123556960000000,  0.754590720000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.876443040000000,  0.631033760000000,  0.373073200000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.257960560000000,  0.503369840000000,  0.626926800000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.358761480000000,  0.267007850000000,  0.247466530000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.019541320000000,  0.111294950000000,  0.752533470000000 ]    mass: 137.327000  - symbol: Br # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: P  # 10    coordinates: [  0.631169260000000,  0.744793500000000,  0.624709440000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.993540180000000,  0.368830740000000,  0.113624240000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.120084060000000,  0.006459820000000,  0.375290560000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.255206500000000,  0.879915940000000,  0.886375760000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.102468391726345,     0.102985072903787 ] # a*  - [     0.102468391726345,     0.000000000000000,     0.102985072903787 ] # b*  - [     0.102468391726345,     0.102468391726345,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.759107009999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.759107009999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.710145089999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.309241240000000,  0.936168040000000,  0.432798200000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.169610080000000,  0.922143550000000,  0.810848600000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.330389920000000,  0.577856450000000,  0.310848600000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.190758760000000,  0.563831960000000,  0.932798200000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.563831960000000,  0.809241240000000,  0.067201800000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.936168040000000,  0.690758760000000,  0.567201800000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.577856450000000,  0.669610080000000,  0.689151400000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.422143550000000,  0.330389920000000,  0.689151400000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.809241240000000,  0.436168040000000,  0.932798200000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.669610080000000,  0.422143550000000,  0.310848600000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.830389920000000,  0.077856450000000,  0.810848600000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.690758760000000,  0.063831960000000,  0.432798200000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 13    coordinates: [  0.063831960000000,  0.309241240000000,  0.567201800000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.436168040000000,  0.190758760000000,  0.067201800000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 15    coordinates: [  0.077856450000000,  0.169610080000000,  0.189151400000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.922143550000000,  0.830389920000000,  0.189151400000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Br # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.369166840000000,  0.255542600000000,  0.375626660000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.744457400000000,  0.369166840000000,  0.624373340000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.630833160000000,  0.744457400000000,  0.375626660000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.255542600000000,  0.630833160000000,  0.624373340000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.869166840000000,  0.755542600000000,  0.875626660000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 25    coordinates: [  0.244457400000000,  0.869166840000000,  0.124373340000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 26    coordinates: [  0.130833160000000,  0.244457400000000,  0.875626660000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 28    coordinates: [  0.755542600000000,  0.130833160000000,  0.124373340000000 ]    mass: 30.973762    reduced_to: 23supercell:  lattice:  - [     9.759107009999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.759107009999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.420290179999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.309241240000000,  0.936168040000000,  0.216399100000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.309241240000000,  0.936168040000000,  0.716399100000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.169610080000000,  0.922143550000000,  0.405424300000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.169610080000000,  0.922143550000000,  0.905424300000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.330389920000000,  0.577856450000000,  0.155424300000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.330389920000000,  0.577856450000000,  0.655424300000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.190758760000000,  0.563831960000000,  0.466399100000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.190758760000000,  0.563831960000000,  0.966399100000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.563831960000000,  0.809241240000000,  0.033600900000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.563831960000000,  0.809241240000000,  0.533600900000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.936168040000000,  0.690758760000000,  0.283600900000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.936168040000000,  0.690758760000000,  0.783600900000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.577856450000000,  0.669610080000000,  0.344575700000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.577856450000000,  0.669610080000000,  0.844575700000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.422143550000000,  0.330389920000000,  0.344575700000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.422143550000000,  0.330389920000000,  0.844575700000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 17    coordinates: [  0.809241240000000,  0.436168040000000,  0.466399100000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 18    coordinates: [  0.809241240000000,  0.436168040000000,  0.966399100000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 19    coordinates: [  0.669610080000000,  0.422143550000000,  0.155424300000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 20    coordinates: [  0.669610080000000,  0.422143550000000,  0.655424300000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 21    coordinates: [  0.830389920000000,  0.077856450000000,  0.405424300000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 22    coordinates: [  0.830389920000000,  0.077856450000000,  0.905424300000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 23    coordinates: [  0.690758760000000,  0.063831960000000,  0.216399100000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 24    coordinates: [  0.690758760000000,  0.063831960000000,  0.716399100000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 25    coordinates: [  0.063831960000000,  0.309241240000000,  0.283600900000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 26    coordinates: [  0.063831960000000,  0.309241240000000,  0.783600900000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 27    coordinates: [  0.436168040000000,  0.190758760000000,  0.033600900000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 28    coordinates: [  0.436168040000000,  0.190758760000000,  0.533600900000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 29    coordinates: [  0.077856450000000,  0.169610080000000,  0.094575700000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 30    coordinates: [  0.077856450000000,  0.169610080000000,  0.594575700000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 31    coordinates: [  0.922143550000000,  0.830389920000000,  0.094575700000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 32    coordinates: [  0.922143550000000,  0.830389920000000,  0.594575700000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Br # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: P  # 37    coordinates: [  0.369166840000000,  0.255542600000000,  0.187813330000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.369166840000000,  0.255542600000000,  0.687813330000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.744457400000000,  0.369166840000000,  0.312186670000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.744457400000000,  0.369166840000000,  0.812186670000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 41    coordinates: [  0.630833160000000,  0.744457400000000,  0.187813330000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.630833160000000,  0.744457400000000,  0.687813330000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 45    coordinates: [  0.255542600000000,  0.630833160000000,  0.312186670000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 46    coordinates: [  0.255542600000000,  0.630833160000000,  0.812186670000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 47    coordinates: [  0.869166840000000,  0.755542600000000,  0.437813330000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 48    coordinates: [  0.869166840000000,  0.755542600000000,  0.937813330000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 49    coordinates: [  0.244457400000000,  0.869166840000000,  0.062186670000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 50    coordinates: [  0.244457400000000,  0.869166840000000,  0.562186670000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 51    coordinates: [  0.130833160000000,  0.244457400000000,  0.437813330000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 52    coordinates: [  0.130833160000000,  0.244457400000000,  0.937813330000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 55    coordinates: [  0.755542600000000,  0.130833160000000,  0.062186670000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 56    coordinates: [  0.755542600000000,  0.130833160000000,  0.562186670000000 ]    mass: 30.973762    reduced_to: 45born_effective_charge:- # 1 (Ba)  - [  2.670323890000000, -0.298093180000000, -0.174904880000000 ]  - [ -0.254000820000000,  2.608184740000000, -0.218019520000000 ]  - [ -0.217765680000000, -0.172369750000000,  2.543480140000000 ]- # 2 (Ba)  - [  2.368062000000000,  0.037899130000000,  0.349791000000000 ]  - [  0.131128590000000,  2.987157390000000,  0.167865410000000 ]  - [  0.295846480000000,  0.208623000000000,  3.200553820000000 ]- # 3 (Ba)  - [  2.368062000000000,  0.037899130000000, -0.349791000000000 ]  - [  0.131128590000000,  2.987157390000000, -0.167865410000000 ]  - [ -0.295846480000000, -0.208623000000000,  3.200553820000000 ]- # 4 (Ba)  - [  2.670323890000000, -0.298093180000000,  0.174904880000000 ]  - [ -0.254000820000000,  2.608184740000000,  0.218019520000000 ]  - [  0.217765680000000,  0.172369750000000,  2.543480140000000 ]- # 5 (Ba)  - [  2.608184740000000,  0.254000820000000, -0.218019520000000 ]  - [  0.298093180000000,  2.670323890000000,  0.174904880000000 ]  - [ -0.172369750000000,  0.217765680000000,  2.543480140000000 ]- # 6 (Ba)  - [  2.608184740000000,  0.254000820000000,  0.218019520000000 ]  - [  0.298093180000000,  2.670323890000000, -0.174904880000000 ]  - [  0.172369750000000, -0.217765680000000,  2.543480140000000 ]- # 7 (Ba)  - [  2.987157390000000, -0.131128590000000,  0.167865410000000 ]  - [ -0.037899130000000,  2.368062000000000, -0.349791000000000 ]  - [  0.208623000000000, -0.295846480000000,  3.200553820000000 ]- # 8 (Ba)  - [  2.987157390000000, -0.131128590000000, -0.167865410000000 ]  - [ -0.037899130000000,  2.368062000000000,  0.349791000000000 ]  - [ -0.208623000000000,  0.295846480000000,  3.200553820000000 ]- # 9 (Br)  - [ -1.991279490000000,  0.225898290000000,  0.000000000000000 ]  - [ -0.225898290000000, -1.991279490000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.073842950000000 ]- # 10 (P)  - [ -3.668257510000000, -0.275125340000000,  0.128485380000000 ]  - [ -0.361847150000000, -3.998670210000000, -0.246002900000000 ]  - [  0.033458790000000,  0.032869340000000, -4.091781280000000 ]- # 11 (P)  - [ -3.998670210000000,  0.361847150000000, -0.246002900000000 ]  - [  0.275125340000000, -3.668257510000000, -0.128485380000000 ]  - [  0.032869340000000, -0.033458790000000, -4.091781280000000 ]- # 12 (P)  - [ -3.668257510000000, -0.275125340000000, -0.128485380000000 ]  - [ -0.361847150000000, -3.998670210000000,  0.246002900000000 ]  - [ -0.033458790000000, -0.032869340000000, -4.091781280000000 ]- # 13 (P)  - [ -3.942321110000000, -0.124698290000000,  0.000000000000000 ]  - [  0.124698280000000, -3.942321110000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -4.535167750000000 ]- # 14 (P)  - [ -3.998670210000000,  0.361847150000000,  0.246002900000000 ]  - [  0.275125340000000, -3.668257510000000,  0.128485380000000 ]  - [ -0.032869340000000,  0.033458790000000, -4.091781280000000 ]dielectric_constant:  - [ 10.280919300000001,  0.000002740000000,  0.000000000000000 ]  - [ -0.000002740000000, 10.280919300000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 11.587151220000001 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0362049600000000, -0.0001786000000000, -0.0021961600000000 ]  - [  -0.0000539400000000,  0.0000029600000000, -0.0000365500000000 ]  - [  -0.0014650600000000,  0.0002365300000000, -0.0032930400000000 ]  - [   0.0001284100000000,  0.0000490900000000,  0.0004783700000000 ]  - [  -0.0026489600000000, -0.0008520600000000, -0.0001500000000000 ]  - [  -0.0000393500000000, -0.0000309500000000,  0.0000209100000000 ]  - [   0.0000330000000000, -0.0000245700000000, -0.0001328900000000 ]  - [   0.0000318400000000,  0.0002117900000000, -0.0001357700000000 ]  - [   0.0005041000000000, -0.0005881800000000, -0.0032677200000000 ]  - [   0.0001787000000000, -0.0003520500000000,  0.0004860100000000 ]  - [   0.0036061000000000,  0.0028871400000000, -0.0007832000000000 ]  - [   0.0000273800000000,  0.0001251300000000, -0.0000338400000000 ]  - [   0.0010140100000000, -0.0023683700000000,  0.0023631700000000 ]  - [  -0.0000815300000000,  0.0000590900000000, -0.0001836300000000 ]  - [  -0.0003152500000000,  0.0011150700000000,  0.0006850900000000 ]  - [   0.0000014300000000, -0.0000324900000000, -0.0001773400000000 ]  - [   0.0000374000000000,  0.0000159500000000,  0.0000259500000000 ]  - [   0.0000381400000000, -0.0000677200000000, -0.0002760800000000 ]  - [   0.0000999700000000, -0.0008200000000000, -0.0000501300000000 ]  - [   0.0000334200000000,  0.0000303300000000,  0.0000083200000000 ]  - [   0.0011414900000000, -0.0001158700000000, -0.0007367800000000 ]  - [   0.0000831800000000, -0.0000783600000000, -0.0001516000000000 ]  - [   0.0115331500000000,  0.0023837200000000,  0.0007663800000000 ]  - [   0.0001781100000000,  0.0000056600000000, -0.0000632600000000 ]  - [   0.0005487600000000, -0.0028959000000000, -0.0007799300000000 ]  - [   0.0000233600000000, -0.0001251400000000,  0.0000126600000000 ]  - [  -0.0003480900000000,  0.0005835300000000, -0.0012173800000000 ]  - [  -0.0002106500000000,  0.0003519100000000,  0.0004802600000000 ]  - [   0.0013208900000000, -0.0034181000000000,  0.0042140500000000 ]  - [  -0.0001078400000000, -0.0000071200000000, -0.0002143400000000 ]  - [   0.0038665100000000,  0.0013084600000000,  0.0025135200000000 ]  - 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