# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db0a46a3-f0fa-4abe-be91-f5a786f5489b/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 Cs2Al2As2O7 / Imm2 (44) / materials id 554206](https://mdr.nims.go.jp/datasets/bcdadc5d-9d27-40e6-a5c4-86bab235270c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 As O   1.0     5.4853523900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8517646299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0111972500000004 Cs Al As O   4   4   4  14Direct   0.5000000000000000  0.0000000000000000  0.8376299700000001   0.0000000000000000  0.0000000000000000  0.1959871000000000   0.0000000000000000  0.5000000000000000  0.3376299700000000   0.5000000000000000  0.5000000000000000  0.6959871000000000   0.0000000000000000  0.3346558400000000  0.9385767600000000   0.0000000000000000  0.6653441600000001  0.9385767600000000   0.5000000000000000  0.8346558400000000  0.4385767600000000   0.5000000000000000  0.1653441600000000  0.4385767600000000   0.5000000000000000  0.7015415899999999  0.1142748600000000   0.5000000000000000  0.2984584100000000  0.1142748600000000   0.0000000000000000  0.2015415900000000  0.6142748600000000   0.0000000000000000  0.7984584100000001  0.6142748600000000   0.7436022799999999  0.7602232400000000  0.0008008100000000   0.5000000000000000  0.0000000000000000  0.5039997500000000   0.5000000000000000  0.8375001900000000  0.2420033400000000   0.2563977200000000  0.7602232400000000  0.0008008100000000   0.2563977200000000  0.2397767600000000  0.0008008100000000   0.7436022799999999  0.2397767600000000  0.0008008100000000   0.5000000000000000  0.1624998100000000  0.2420033400000000   0.2436022800000000  0.2602232400000000  0.5008008100000000   0.0000000000000000  0.5000000000000000  0.0039997500000000   0.0000000000000000  0.3375001900000000  0.7420033400000000   0.7563977200000001  0.2602232400000000  0.5008008100000000   0.7563977200000001  0.7397767600000000  0.5008008100000000   0.2436022800000000  0.7397767600000000  0.5008008100000000   0.0000000000000000  0.6624998100000000  0.7420033400000000vasp-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     2     2 0.000 0.000 0.000