# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4d69cbe0-b62e-48c3-a17c-6305b77edd7b/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 Cs2LiAsO4 / Cmc2_1 (36) / materials id 14364](https://mdr.nims.go.jp/datasets/96718570-205c-4574-951b-7c206749d62a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O As Cs   1.0     5.9423504999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1484952600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1327880500000003 Li O As Cs   4  16   4   8Direct   0.0000000000000000  0.7940849100000000  0.7683120600000000   0.5000000000000000  0.7059150900000000  0.2683120600000000   0.5000000000000000  0.2940849100000000  0.7683120600000000   0.0000000000000000  0.2059150900000000  0.2683120600000000   0.7660828800000000  0.6565669599999999  0.1593859000000000   0.7339171200000000  0.8434330400000000  0.6593859000000000   0.0000000000000000  0.6370010699999999  0.8631668500000000   0.5000000000000000  0.8629989300000001  0.3631668500000000   0.2339171200000000  0.6565669599999999  0.1593859000000000   0.2660828800000000  0.8434330400000000  0.6593859000000000   0.5000000000000000  0.6659177000000001  0.5138175699999998   0.0000000000000000  0.8340822999999999  0.0138175700000000   0.2660828800000000  0.1565669600000000  0.1593859000000000   0.2339171200000000  0.3434330400000000  0.6593859000000000   0.5000000000000000  0.1370010700000000  0.8631668500000000   0.0000000000000000  0.3629989300000000  0.3631668500000000   0.7339171200000000  0.1565669600000000  0.1593859000000000   0.7660828800000000  0.3434330400000000  0.6593859000000000   0.0000000000000000  0.1659177000000000  0.5138175699999998   0.5000000000000000  0.3340823000000000  0.0138175700000000   0.0000000000000000  0.6957255600000001  0.0543783300000000   0.5000000000000000  0.8042744400000000  0.5543783300000000   0.5000000000000000  0.1957255600000000  0.0543783300000000   0.0000000000000000  0.3042744400000000  0.5543783300000000   0.5000000000000000  0.5647677200000000  0.8524307900000000   0.0000000000000000  0.9352322800000000  0.3524307900000000   0.0000000000000000  0.6044382600000000  0.4976226300000000   0.5000000000000000  0.8955617400000000  0.9976226300000000   0.0000000000000000  0.0647677200000000  0.8524307900000000   0.5000000000000000  0.4352322800000000  0.3524307900000000   0.5000000000000000  0.1044382600000000  0.4976226300000000   0.0000000000000000  0.3955617400000000  0.9976226300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2 0.000 0.000 0.000