# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6eff60c9-07c6-4637-b5d7-43b14450170e/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 Cs2CdI4 / Pnma (62) / materials id 568134](https://mdr.nims.go.jp/datasets/39b73c9d-2097-4377-993b-899e17c2bd6e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     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>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Cs Cd I   1.0    10.7546948899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4124149199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8661918899999996 Cs Cd I   8   4  16Direct   0.9771716600000000  0.2500000000000000  0.3332992800000000   0.1109241600000000  0.2500000000000000  0.9290853500000000   0.8890758400000001  0.7500000000000000  0.0709146500000000   0.6109241599999999  0.2500000000000000  0.5709146500000000   0.4771716600000000  0.2500000000000000  0.1667007200000000   0.0228283400000000  0.7500000000000000  0.6667007200000000   0.3890758400000000  0.7500000000000000  0.4290853500000000   0.5228283400000000  0.7500000000000000  0.8332992800000000   0.2226216500000000  0.2500000000000000  0.5760498600000000   0.7226216500000000  0.2500000000000000  0.9239501400000000   0.7773783500000000  0.7500000000000000  0.4239501400000000   0.2773783500000000  0.7500000000000000  0.0760498600000000   0.6685024300000000  0.4849203500000000  0.3457924500000000   0.8314975700000000  0.9849203500000000  0.8457924500000000   0.6829186100000000  0.7500000000000000  0.5988661900000001   0.9678049200000000  0.2500000000000000  0.5928443900000000   0.1685024300000000  0.0150796500000000  0.1542075500000000   0.3170813900000000  0.2500000000000000  0.4011338100000000   0.3314975700000000  0.9849203500000000  0.6542075500000000   0.1829186100000000  0.7500000000000000  0.9011338100000000   0.5321950799999999  0.7500000000000000  0.0928443900000000   0.0321950800000000  0.7500000000000000  0.4071556100000000   0.6685024300000000  0.0150796500000000  0.3457924500000000   0.8314975700000000  0.5150796500000000  0.8457924500000000   0.8170813900000000  0.2500000000000000  0.0988661900000000   0.3314975700000000  0.5150796500000000  0.6542075500000000   0.4678049200000000  0.2500000000000000  0.9071556100000000   0.1685024300000000  0.4849203500000000  0.1542075500000000vasp-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     2     2     1 0.000 0.000 0.000