# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/61ba86e6-0a72-4108-8384-cffedb32228d/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 LiAsH2OF6 / Imma (74) / materials id 697263](https://mdr.nims.go.jp/datasets/28eee1e1-14aa-45e9-b4b4-fcca76551483)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 As H O F   1.0    10.5030564200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4382920900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1202396800000001 Li As H O F   4   4   8   4  24Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0745093100000000  0.7500000000000000  0.7709637200000000   0.4254906900000000  0.7500000000000000  0.7290362800000000   0.5745093100000001  0.7500000000000000  0.7290362800000000   0.9254906899999999  0.7500000000000000  0.7709637200000000   0.5745093100000001  0.2500000000000000  0.2709637200000000   0.9254906899999999  0.2500000000000000  0.2290362800000000   0.0745093100000000  0.2500000000000000  0.2290362800000000   0.4254906900000000  0.2500000000000000  0.2709637200000000   0.0000000000000000  0.7500000000000000  0.6733301100000000   0.5000000000000000  0.7500000000000000  0.8266698900000000   0.5000000000000000  0.2500000000000000  0.1733301100000000   0.0000000000000000  0.2500000000000000  0.3266698900000000   0.2188296900000000  0.7500000000000000  0.9697244699999999   0.2811703100000000  0.7500000000000000  0.5302755300000002   0.7188296900000000  0.7500000000000000  0.5302755300000002   0.7811703100000000  0.7500000000000000  0.9697244699999999   0.1338376300000000  0.0831382500000000  0.7137004499999999   0.3661623700000000  0.0831382500000000  0.7862995500000001   0.1338376300000000  0.5831382500000000  0.2862995500000000   0.3661623700000000  0.5831382500000000  0.2137004500000000   0.3661623700000000  0.4168617500000000  0.7862995500000001   0.1338376300000000  0.4168617500000000  0.7137004499999999   0.3661623700000000  0.9168617500000000  0.2137004500000000   0.1338376300000000  0.9168617500000000  0.2862995500000000   0.7188296900000000  0.2500000000000000  0.4697244700000000   0.7811703100000000  0.2500000000000000  0.0302755300000000   0.2188296900000000  0.2500000000000000  0.0302755300000000   0.2811703100000000  0.2500000000000000  0.4697244700000000   0.6338376299999999  0.5831382500000000  0.2137004500000000   0.8661623700000000  0.5831382500000000  0.2862995500000000   0.6338376299999999  0.0831382500000000  0.7862995500000001   0.8661623700000000  0.0831382500000000  0.7137004499999999   0.8661623700000000  0.9168617500000000  0.2862995500000000   0.6338376299999999  0.9168617500000000  0.2137004500000000   0.8661623700000000  0.4168617500000000  0.7137004499999999   0.6338376299999999  0.4168617500000000  0.7862995500000001vasp-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     2     3     3 0.000 0.000 0.000