# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4be77bcf-9559-4503-b1cf-71e5459e4146/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 In4Br7 / R-3m (166) / materials id 568692](https://mdr.nims.go.jp/datasets/de203eef-541c-4639-899b-8cbe95600366)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  42</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell In Br   1.0     7.4831313300000000    0.0000000000000000    0.0000000000000000    -3.7415656700000000    6.4805818300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   45.8202144400000009 In Br  24  42Direct   0.6666666700000000  0.3333333300000000  0.1831952500000000   0.0000000000000000  0.0000000000000000  0.2921165700000000   0.3333333300000000  0.6666666700000000  0.2506399000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.0826934300000000   0.6666666700000000  0.3333333300000000  0.0412167600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1501380800000000   0.3333333300000000  0.6666666700000000  0.5165285800000000   0.6666666700000000  0.3333333300000000  0.6254499099999999   0.0000000000000000  0.0000000000000000  0.5839732300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.4160267700000000   0.3333333300000000  0.6666666700000000  0.3745500900000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.4834714200000000   0.0000000000000000  0.0000000000000000  0.8498619199999999   0.3333333300000000  0.6666666700000000  0.9587832400000000   0.6666666700000000  0.3333333300000000  0.9173065700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.7493601000000000   0.0000000000000000  0.0000000000000000  0.7078834300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.8168047500000000   0.1652968100000000  0.3305936200000000  0.2005693000000000   0.3044833800000000  0.1522416900000000  0.0603950100000000   0.8477583100000000  0.1522416900000000  0.0603950100000000   0.5013698599999998  0.4986301400000000  0.1327640300000000   0.8189083600000000  0.6378167200000000  0.2729383200000000   0.6694063800000001  0.8347031900000000  0.2005693000000000   0.1652968100000000  0.8347031900000000  0.2005693000000000   0.3621832800000000  0.1810916400000000  0.2729383200000000   0.3333333300000000  0.6666666700000000  0.0136717500000000   0.8477583100000000  0.6955166200000000  0.0603950100000000   0.8189083600000000  0.1810916400000000  0.2729383200000000   0.5013698599999998  0.0027397200000000  0.1327640300000000   0.3333333300000000  0.6666666700000000  0.3196615900000000   0.9972602800000000  0.4986301400000000  0.1327640300000000   0.8319634700000000  0.6639269500000000  0.5339026400000000   0.9711500500000000  0.4855750300000000  0.3937283500000000   0.5144249700000000  0.4855750300000000  0.3937283500000000   0.1680365300000000  0.8319634700000000  0.4660973600000000   0.4855750300000000  0.9711500500000000  0.6062716500000001   0.3360730500000000  0.1680365300000000  0.5339026400000000   0.8319634700000000  0.1680365300000000  0.5339026400000000   0.0288499500000000  0.5144249700000000  0.6062716500000001   0.0000000000000000  0.0000000000000000  0.3470050800000000   0.5144249700000000  0.0288499500000000  0.3937283500000000   0.4855750300000000  0.5144249700000000  0.6062716500000001   0.1680365300000000  0.3360730500000000  0.4660973600000000   0.0000000000000000  0.0000000000000000  0.6529949200000000   0.6639269500000000  0.8319634700000000  0.4660973600000000   0.4986301400000000  0.9972602800000000  0.8672359700000000   0.6378167200000000  0.8189083600000000  0.7270616800000000   0.1810916400000000  0.8189083600000000  0.7270616800000000   0.8347031900000000  0.1652968100000000  0.7994307000000000   0.1522416900000000  0.3044833800000000  0.9396049900000000   0.0027397200000000  0.5013698599999998  0.8672359700000000   0.4986301400000000  0.5013698599999998  0.8672359700000000   0.6955166200000000  0.8477583100000000  0.9396049900000000   0.6666666700000000  0.3333333300000000  0.6803384100000001   0.1810916400000000  0.3621832800000000  0.7270616800000000   0.1522416900000000  0.8477583100000000  0.9396049900000000   0.8347031900000000  0.6694063800000001  0.7994307000000000   0.6666666700000000  0.3333333300000000  0.9863282500000000   0.3305936200000000  0.1652968100000000  0.7994307000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000