# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd135ef4-4d78-4880-acd8-b7d06d94a109/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 Cs2Al2Sb2O7 / P-3m1 (164) / materials id 557359](https://mdr.nims.go.jp/datasets/86c238e0-46bf-4594-aa9d-97de920833ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Cs Al Sb O   1.0     5.7234025800000001    0.0000000000000000    0.0000000000000000    -2.8617012900000001    4.9566120400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8676571099999997 Cs Al Sb O   2   2   2   7Direct   0.3333333300000000  0.6666666700000000  0.0963386800000000   0.6666666700000000  0.3333333300000000  0.9036613200000000   0.0000000000000000  0.0000000000000000  0.6935416400000001   0.0000000000000000  0.0000000000000000  0.3064583600000000   0.3333333300000000  0.6666666700000000  0.6462878599999999   0.6666666700000000  0.3333333300000000  0.3537121400000000   0.8327498200000000  0.1672501800000000  0.2323964200000000   0.1672501800000000  0.3345003600000000  0.7676035800000001   0.8327498200000000  0.6654996399999999  0.2323964200000000   0.1672501800000000  0.8327498200000000  0.7676035800000001   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6654996399999999  0.8327498200000000  0.7676035800000001   0.3345003600000000  0.1672501800000000  0.2323964200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     4     2 0.000 0.000 0.000