# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/806b0a7b-c9e9-4410-8e0e-4eb89ded862d/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 Cs4SiTe4 / P-43n (218) / materials id 574224](https://mdr.nims.go.jp/datasets/90d1a661-3a90-4adb-8643-b423efb0e9a1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 Si Te   1.0    15.0211041499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.0211041499999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0211041499999993 Cs Si Te  32   8  32Direct   0.6347282200000000  0.4115292200000000  0.8509822700000000   0.9115292200000000  0.1347282200000000  0.3509822700000000   0.3652717800000000  0.4115292200000000  0.1490177300000000   0.0884707800000000  0.1347282200000000  0.6490177300000000   0.0884707800000000  0.8652717800000000  0.3509822700000000   0.8509822700000000  0.3652717800000000  0.5884707800000000   0.5884707800000000  0.8509822700000000  0.3652717800000000   0.1494858000000000  0.1494858000000000  0.1494858000000000   0.8652717800000000  0.3509822700000000  0.0884707800000000   0.3505142000000000  0.3505142000000000  0.6494858000000000   0.1347282200000000  0.6490177300000000  0.0884707800000000   0.3652717800000000  0.5884707800000000  0.8509822700000000   0.6347282200000000  0.5884707800000000  0.1490177300000000   0.3509822700000000  0.0884707800000000  0.8652717800000000   0.6494858000000000  0.3505142000000000  0.3505142000000000   0.4115292200000000  0.1490177300000000  0.3652717800000000   0.1490177300000000  0.6347282200000000  0.5884707800000000   0.9115292200000000  0.8652717800000000  0.6490177300000000   0.4115292200000000  0.8509822700000000  0.6347282200000000   0.8509822700000000  0.6347282200000000  0.4115292200000000   0.8652717800000000  0.6490177300000000  0.9115292200000000   0.8505142000000000  0.1494858000000000  0.8505142000000000   0.3509822700000000  0.9115292200000000  0.1347282200000000   0.6494858000000000  0.6494858000000000  0.6494858000000000   0.6490177300000000  0.0884707800000000  0.1347282200000000   0.6490177300000000  0.9115292200000000  0.8652717800000000   0.5884707800000000  0.1490177300000000  0.6347282200000000   0.3505142000000000  0.6494858000000000  0.3505142000000000   0.1347282200000000  0.3509822700000000  0.9115292200000000   0.1490177300000000  0.3652717800000000  0.4115292200000000   0.1494858000000000  0.8505142000000000  0.8505142000000000   0.8505142000000000  0.8505142000000000  0.1494858000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1047721600000000  0.4054078700000000  0.1581882800000000   0.3418117200000000  0.0945921300000000  0.6047721600000000   0.8418117200000000  0.8952278400000000  0.4054078700000000   0.1581882800000000  0.8952278400000000  0.5945921300000000   0.3418117200000000  0.9054078700000000  0.3952278400000000   0.6047721600000000  0.3418117200000000  0.0945921300000000   0.1047721600000000  0.5945921300000000  0.8418117200000000   0.0945921300000000  0.3952278400000000  0.6581882800000001   0.9030293600000000  0.9030293600000000  0.9030293600000000   0.6581882800000001  0.0945921300000000  0.3952278400000000   0.3952278400000000  0.3418117200000000  0.9054078700000000   0.5945921300000000  0.8418117200000000  0.1047721600000000   0.6581882800000001  0.9054078700000000  0.6047721600000000   0.8952278400000000  0.5945921300000000  0.1581882800000000   0.9054078700000000  0.3952278400000000  0.3418117200000000   0.0945921300000000  0.6047721600000000  0.3418117200000000   0.5969706400000000  0.5969706400000000  0.4030293600000000   0.0969706400000000  0.9030293600000000  0.0969706400000000   0.8418117200000000  0.1047721600000000  0.5945921300000000   0.9030293600000000  0.0969706400000000  0.0969706400000000   0.5945921300000000  0.1581882800000000  0.8952278400000000   0.4054078700000000  0.8418117200000000  0.8952278400000000   0.3952278400000000  0.6581882800000001  0.0945921300000000   0.0969706400000000  0.0969706400000000  0.9030293600000000   0.6047721600000000  0.6581882800000001  0.9054078700000000   0.4030293600000000  0.4030293600000000  0.4030293600000000   0.5969706400000000  0.4030293600000000  0.5969706400000000   0.9054078700000000  0.6047721600000000  0.6581882800000001   0.4030293600000000  0.5969706400000000  0.5969706400000000   0.1581882800000000  0.1047721600000000  0.4054078700000000   0.8952278400000000  0.4054078700000000  0.8418117200000000   0.4054078700000000  0.1581882800000000  0.1047721600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     1     1     1 0.000 0.000 0.000