# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d52e214-da05-46f3-8a62-899ebc68383e/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 BaSr2I6 / P321 (150) / materials id 752439](https://mdr.nims.go.jp/datasets/32922a33-b966-4137-ac31-c0f9cd38dde7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  36</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Sr I   1.0    14.2508897599999997    0.0000000000000000    0.0000000000000000    -7.1254448799999999   12.3416325499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2733636199999996 Ba Sr I   3   6  18Direct   0.3333333300000000  0.6666666700000000  0.4948333200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.5051666800000000   0.3500662500000000  0.3500662500000000  0.0000000000000000   0.6845119700000000  0.6845119700000000  0.5000000000000000   0.6499337500000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3154880300000000  0.5000000000000000   0.3154880300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.6499337500000000  0.0000000000000000   0.1335933000000000  0.2297850300000000  0.7430904500000000   0.2128999400000000  0.4364600700000000  0.2369068200000000   0.4660289100000000  0.5700675399999999  0.7529088100000000   0.1040386300000000  0.5339710900000000  0.7529088100000000   0.5635399300000000  0.7764398600000000  0.2369068200000000   0.7702149700000001  0.9038082500000000  0.7430904500000000   0.2235601400000000  0.7871000600000000  0.2369068200000000   0.8664067000000000  0.0961917500000000  0.2569095500000000   0.4299324600000000  0.8959613700000000  0.7529088100000000   0.0961917500000000  0.8664067000000000  0.7430904500000000   0.7871000600000000  0.2235601400000000  0.7630931800000000   0.5339710900000000  0.1040386300000000  0.2470911900000000   0.8959613700000000  0.4299324600000000  0.2470911900000000   0.4364600700000000  0.2128999400000000  0.7630931800000000   0.2297850300000000  0.1335933000000000  0.2569095500000000   0.7764398600000000  0.5635399300000000  0.7630931800000000   0.5700675399999999  0.4660289100000000  0.2470911900000000   0.9038082500000000  0.7702149700000001  0.2569095500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     2     2     3 0.000 0.000 0.000