# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7251eb1f-4cce-4223-b73e-91e4a307a3b5/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 CsGaP3HO10 / C2 (5) / materials id 24181](https://mdr.nims.go.jp/datasets/106ad9bf-9d5c-4751-847e-86cbfcc19614)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</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 = 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/POSCAR-unitcell H O P Ga Cs   1.0     9.1133022900000000    0.0000000000000000   -0.0158800800000000     0.0000000000000000    8.7367509800000001    0.0000000000000000    -2.3379176199999998    0.0000000000000000    5.7822211899999996 H O P Ga Cs   2  20   6   2   2Direct   0.0000000000000000  0.1966471800000000  0.0000000000000000   0.5000000000000000  0.6966471800000000  0.0000000000000000   0.9394327600000000  0.1992323200000000  0.1413583000000000   0.0605672400000000  0.1992323200000000  0.8586417000000000   0.9475673200000000  0.6070688500000000  0.6611224600000001   0.0524326800000000  0.6070688500000000  0.3388775400000000   0.1663733300000000  0.4549510500000000  0.0531117600000000   0.8336266700000000  0.4549510500000000  0.9468882400000000   0.8517640399999999  0.7755906900000000  0.9687837000000000   0.1482359600000000  0.7755906900000000  0.0312163000000000   0.1432990400000000  0.4030389200000000  0.6394388300000000   0.8567009600000000  0.4030389200000000  0.3605611700000000   0.4394327600000000  0.6992323200000000  0.1413583000000000   0.5605672400000000  0.6992323200000000  0.8586417000000000   0.4475673200000000  0.1070688500000000  0.6611224600000001   0.5524326800000000  0.1070688500000000  0.3388775400000000   0.6663733300000000  0.9549510500000000  0.0531117600000000   0.3336266700000000  0.9549510500000000  0.9468882400000000   0.3517640400000000  0.2755906900000000  0.9687837000000000   0.6482359600000001  0.2755906900000000  0.0312163000000000   0.6432990400000000  0.9030389200000000  0.6394388300000000   0.3567009600000000  0.9030389200000000  0.3605611700000000   0.8177301700000000  0.3274217700000000  0.1035529800000000   0.1822698300000000  0.3274217700000000  0.8964470200000000   0.0000000000000000  0.5134267300000002  0.5000000000000000   0.3177301700000000  0.8274217699999999  0.1035529800000000   0.6822698300000001  0.8274217699999999  0.8964470200000000   0.5000000000000000  0.0134267300000000  0.5000000000000000   0.0000000000000000  0.6093311299999999  0.0000000000000000   0.5000000000000000  0.1093311300000000  0.0000000000000000   0.0000000000000000  0.9452777100000000  0.5000000000000000   0.5000000000000000  0.4452777100000000  0.5000000000000000vasp-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     2     2     3 0.000 0.000 0.000