# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6933c980-a9f3-4c91-8c23-c29d6738bae2/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 CsAsH6(CSe)2 / C2/c (15) / materials id 866612](https://mdr.nims.go.jp/datasets/0c0556df-e122-47a5-bde4-499b4fe791c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Cs As H C Se   1.0     9.8764232500000002    0.0000000000000000   -0.0015173100000000     0.0000000000000000    9.9182488800000002    0.0000000000000000    -4.2087259499999998    0.0000000000000000    8.6276892699999994 Cs As H C Se   4   4  24   8   8Direct   0.5000000000000000  0.6079102400000000  0.2500000000000000   0.5000000000000000  0.3920897600000000  0.7500000000000000   0.0000000000000000  0.1079102400000000  0.2500000000000000   0.0000000000000000  0.8920897600000000  0.7500000000000000   0.5000000000000000  0.1708098900000000  0.2500000000000000   0.5000000000000000  0.8291901100000000  0.7500000000000000   0.0000000000000000  0.6708098900000000  0.2500000000000000   0.0000000000000000  0.3291901100000000  0.7500000000000000   0.3011173100000000  0.1116056600000000  0.9842375300000000   0.6988826900000000  0.8883943400000001  0.0157624700000000   0.4321690700000000  0.9737381700000000  0.0648467800000000   0.2906031700000000  0.0039779200000000  0.1327896600000000   0.7093968300000000  0.0039779200000000  0.3672103400000000   0.5678309300000000  0.9737381700000000  0.4351532200000000   0.3011173100000000  0.8883943400000001  0.4842375300000000   0.6988826900000000  0.1116056600000000  0.5157624700000000   0.4321690700000000  0.0262618300000000  0.5648467800000000   0.2906031700000000  0.9960220800000000  0.6327896600000000   0.7093968300000000  0.9960220800000000  0.8672103400000000   0.5678309300000000  0.0262618300000000  0.9351532200000000   0.8011173100000000  0.6116056599999999  0.9842375300000000   0.1988826900000000  0.3883943400000000  0.0157624700000000   0.9321690700000000  0.4737381700000000  0.0648467800000000   0.7906031700000000  0.5039779200000001  0.1327896600000000   0.2093968300000000  0.5039779200000001  0.3672103400000000   0.0678309300000000  0.4737381700000000  0.4351532200000000   0.8011173100000000  0.3883943400000000  0.4842375300000000   0.1988826900000000  0.6116056599999999  0.5157624700000000   0.9321690700000000  0.5262618299999999  0.5648467800000000   0.7906031700000000  0.4960220800000000  0.6327896600000000   0.2093968300000000  0.4960220800000000  0.8672103400000000   0.0678309300000000  0.5262618299999999  0.9351532200000000   0.3659409000000000  0.0515573300000000  0.0895035500000000   0.6340591000000000  0.0515573300000000  0.4104964500000000   0.3659409000000000  0.9484426700000000  0.5895035500000000   0.6340591000000000  0.9484426700000000  0.9104964500000000   0.8659409000000000  0.5515573300000001  0.0895035500000000   0.1340591000000000  0.5515573300000001  0.4104964500000000   0.8659409000000000  0.4484426700000000  0.5895035500000000   0.1340591000000000  0.4484426700000000  0.9104964500000000   0.6413517900000000  0.2912797400000000  0.1581065800000000   0.3586482100000000  0.2912797400000000  0.3418934200000000   0.6413517900000000  0.7087202600000000  0.6581065800000000   0.3586482100000000  0.7087202600000000  0.8418934200000000   0.1413517900000000  0.7912797400000000  0.1581065800000000   0.8586482100000000  0.7912797400000000  0.3418934200000000   0.1413517900000000  0.2087202600000000  0.6581065800000000   0.8586482100000000  0.2087202600000000  0.8418934200000000vasp-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     2 0.000 0.000 0.000