# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdfe2f64-073f-4ac9-80f4-464e77791136/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 Na2S5 / Pnma (62) / materials id 28127](https://mdr.nims.go.jp/datasets/9903c3e9-988d-4953-a1df-86fa6d713d73)

## 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>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 S   1.0     7.5623813200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5218223200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7650230499999999 Na S   8  20Direct   0.9438479500000000  0.2500000000000000  0.2043003000000000   0.5561520500000000  0.7500000000000000  0.7043003000000000   0.4438479500000000  0.2500000000000000  0.2956997000000000   0.0561520500000000  0.7500000000000000  0.7956997000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.4600621600000000  0.6343814500000000  0.1134372300000000   0.0399378400000000  0.3656185500000000  0.6134372299999999   0.9600621600000000  0.8656185500000000  0.3865627700000000   0.5399378400000000  0.1343814500000000  0.8865627700000001   0.5399378400000000  0.3656185500000000  0.8865627700000001   0.9600621600000000  0.6343814500000000  0.3865627700000000   0.0399378400000000  0.1343814500000000  0.6134372299999999   0.4600621600000000  0.8656185500000000  0.1134372300000000   0.3558420700000000  0.7500000000000000  0.2741698500000000   0.1441579300000000  0.2500000000000000  0.7741698500000000   0.8558420700000000  0.7500000000000000  0.2258301500000000   0.6441579300000000  0.2500000000000000  0.7258301500000000   0.2988335700000000  0.8979287000000000  0.8367053799999999   0.2011664300000000  0.1020713000000000  0.3367053800000000   0.7988335700000000  0.6020713000000000  0.6632946200000001   0.7011664300000000  0.3979287000000000  0.1632946200000000   0.7011664300000000  0.1020713000000000  0.1632946200000000   0.7988335700000000  0.8979287000000000  0.6632946200000001   0.2011664300000000  0.3979287000000000  0.3367053800000000   0.2988335700000000  0.6020713000000000  0.8367053799999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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