# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d4f17c2-09c5-4838-b6bf-2cc7d8fcf15d/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 NaLuCl4 / Pbcn (60) / materials id 29001](https://mdr.nims.go.jp/datasets/90fefc8b-15c6-4dd4-bd02-5c0882229a07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 = 341.213600     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 = 341.213600     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 Na Cl Lu   1.0     6.2218634300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7992051700000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4900535000000001 Na Cl Lu   4  16   4Direct   0.0000000000000000  0.3184378000000000  0.2500000000000000   0.5000000000000000  0.1815622000000000  0.7500000000000000   0.0000000000000000  0.6815622000000000  0.7500000000000000   0.5000000000000000  0.8184378000000000  0.2500000000000000   0.2612935300000000  0.3187541400000000  0.6001355700000000   0.7693049199999999  0.9507393900000000  0.4247748500000000   0.2693049200000000  0.5492606099999999  0.5752251500000001   0.7306950800000001  0.5492606099999999  0.9247748500000000   0.7612935300000000  0.1812458600000000  0.3998644300000000   0.2387064700000000  0.8187541400000000  0.6001355700000000   0.7387064700000000  0.3187541400000000  0.8998644300000000   0.2387064700000000  0.1812458600000000  0.1001355700000000   0.2612935300000000  0.6812458600000000  0.1001355700000000   0.7387064700000000  0.6812458600000000  0.3998644300000000   0.2306950800000000  0.0492606100000000  0.5752251500000001   0.7612935300000000  0.8187541400000000  0.8998644300000000   0.7693049199999999  0.0492606100000000  0.9247748500000000   0.2693049200000000  0.4507393900000000  0.0752251500000000   0.7306950800000001  0.4507393900000000  0.4247748500000000   0.2306950800000000  0.9507393900000000  0.0752251500000000   0.0000000000000000  0.0716742000000000  0.2500000000000000   0.5000000000000000  0.5716742000000000  0.2500000000000000   0.0000000000000000  0.9283258000000000  0.7500000000000000   0.5000000000000000  0.4283258000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     1     3 0.000 0.000 0.000