# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce71b61b-2c16-40f3-99e3-04d0624d6af0/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 ReNCl4 / I4 (79) / materials id 568100](https://mdr.nims.go.jp/datasets/f5e1c5f9-d16a-47b1-864d-cf3b65102eaf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Re N Cl   1.0     8.3867996100000006    0.0000000100000000    0.0000000000000000    -0.0000000100000000    8.3867996100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9697342099999999 Re N Cl   2   2   8Direct   0.0000000000000000  0.0000000000000000  0.9889329300000000   0.5000000000000000  0.5000000000000000  0.4889329300000000   0.5000000000000000  0.5000000000000000  0.0615289000000000   0.0000000000000000  0.0000000000000000  0.5615289000000000   0.2408250800000000  0.4247096500000000  0.5736095400000000   0.0752903500000000  0.7408250800000000  0.0736095400000000   0.9247096500000000  0.2591749200000000  0.0736095400000000   0.7591749200000000  0.5752903500000000  0.5736095400000000   0.7408250800000000  0.9247096500000000  0.0736095400000000   0.5752903500000000  0.2408250800000000  0.5736095400000000   0.4247096500000000  0.7591749200000000  0.5736095400000000   0.2591749200000000  0.0752903500000000  0.0736095400000000vasp-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     5 0.000 0.000 0.000