# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e69d2c2c-305d-4387-919c-ed3d8be8df85/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 CsLuCdTe3 / Cmcm (63) / materials id 12492](https://mdr.nims.go.jp/datasets/09a24021-e266-4468-adf2-3d2c0ab232ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     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>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 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 Lu   1.0     4.4043563600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.7548749800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5091067099999993 Cd Te Cs Lu   4  12   4   4Direct   0.5000000000000000  0.9606382300000000  0.2500000000000000   0.0000000000000000  0.5393617700000000  0.7500000000000000   0.0000000000000000  0.4606382300000000  0.2500000000000000   0.5000000000000000  0.0393617700000000  0.7500000000000000   0.5000000000000000  0.8781309300000000  0.0415175400000000   0.0000000000000000  0.6218690700000000  0.9584824600000000   0.0000000000000000  0.9338407399999999  0.7500000000000000   0.5000000000000000  0.5661592600000001  0.2500000000000000   0.5000000000000000  0.8781309300000000  0.4584824600000000   0.0000000000000000  0.6218690700000000  0.5415175400000001   0.0000000000000000  0.3781309300000000  0.0415175400000000   0.5000000000000000  0.1218690700000000  0.9584824600000000   0.5000000000000000  0.4338407400000000  0.7500000000000000   0.0000000000000000  0.0661592600000000  0.2500000000000000   0.0000000000000000  0.3781309300000000  0.4584824600000000   0.5000000000000000  0.1218690700000000  0.5415175400000001   0.0000000000000000  0.7518120200000000  0.2500000000000000   0.5000000000000000  0.7481879800000000  0.7500000000000000   0.5000000000000000  0.2518120200000000  0.2500000000000000   0.0000000000000000  0.2481879800000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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