# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/460b6bae-4967-42bf-8d21-303b2758be2b/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 NaLiSe / Pnma (62) / materials id 28603](https://mdr.nims.go.jp/datasets/c780e9cb-b9a2-48e7-bc02-b24ef77af6a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li Na Se   1.0     7.1159811599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.2272366600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6769821900000004 Li Na Se   4   4   4Direct   0.3568384900000000  0.7500000000000000  0.0711925500000000   0.6431615100000000  0.2500000000000000  0.9288074500000000   0.8568384900000000  0.7500000000000000  0.4288074500000000   0.1431615100000000  0.2500000000000000  0.5711925500000000   0.4857274900000000  0.7500000000000000  0.6827108100000000   0.5142725100000001  0.2500000000000000  0.3172891900000000   0.9857274900000000  0.7500000000000000  0.8172891900000000   0.0142725100000000  0.2500000000000000  0.1827108100000000   0.7212625100000001  0.7500000000000000  0.1080999900000000   0.2787374900000000  0.2500000000000000  0.8919000100000000   0.2212625100000000  0.7500000000000000  0.3919000100000000   0.7787374900000000  0.2500000000000000  0.6080999899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     3 0.000 0.000 0.000