# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce767862-7a55-4652-88b6-630d073907e1/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 CsLaCdTe3 / Cmcm (63) / materials id 12491](https://mdr.nims.go.jp/datasets/e305ef99-794b-438b-923f-d4f57fc2af8f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cd Te Cs La   1.0     4.6218661100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.6197388299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0154976300000005 Cd Te Cs La   4  12   4   4Direct   0.0000000000000000  0.4640789600000000  0.2500000000000000   0.5000000000000000  0.0359210400000000  0.7500000000000000   0.5000000000000000  0.9640789600000000  0.2500000000000000   0.0000000000000000  0.5359210400000001  0.7500000000000000   0.5000000000000000  0.1277783100000000  0.9448918200000000   0.0000000000000000  0.3722216900000000  0.0551081800000000   0.0000000000000000  0.3722216900000000  0.4448918200000000   0.5000000000000000  0.1277783100000000  0.5551081800000000   0.0000000000000000  0.0681395400000000  0.2500000000000000   0.5000000000000000  0.4318604600000000  0.7500000000000000   0.0000000000000000  0.6277783100000001  0.9448918200000000   0.5000000000000000  0.8722216899999999  0.0551081800000000   0.5000000000000000  0.8722216899999999  0.4448918200000000   0.0000000000000000  0.6277783100000001  0.5551081800000000   0.5000000000000000  0.5681395400000000  0.2500000000000000   0.0000000000000000  0.9318604600000000  0.7500000000000000   0.5000000000000000  0.2488993900000000  0.2500000000000000   0.0000000000000000  0.2511006100000000  0.7500000000000000   0.0000000000000000  0.7488993900000001  0.2500000000000000   0.5000000000000000  0.7511006099999999  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     4     1     2 0.000 0.000 0.000