# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8544a6c9-9f6a-40a2-902a-8939b9dcb0a8/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 Na3BS3 / C2/c (15) / materials id 29976](https://mdr.nims.go.jp/datasets/3ee4375f-e176-4561-848f-a70fe5ca8ae6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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>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 = 414.198200     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 = 414.198200     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 B Na S   1.0    11.6841661600000002    0.0000000000000000    0.0470916500000000     0.0000000000000000    6.5817187400000003    0.0000000000000000    -3.8659405800000002    0.0000000000000000    7.3208566099999999 B Na S   4  12  12Direct   0.0000000000000000  0.0776213100000000  0.2500000000000000   0.0000000000000000  0.9223786899999999  0.7500000000000000   0.5000000000000000  0.5776213100000001  0.2500000000000000   0.5000000000000000  0.4223786900000000  0.7500000000000000   0.4025436500000000  0.2144824500000000  0.9961273300000000   0.9025436500000000  0.2855175500000000  0.4961273300000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5974563500000001  0.7855175500000000  0.0038726700000000   0.0974563500000000  0.7144824500000000  0.5038726700000000   0.9025436500000000  0.7144824500000000  0.9961273300000000   0.4025436500000000  0.7855175500000000  0.4961273300000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.0974563500000000  0.2855175500000000  0.0038726700000000   0.5974563500000001  0.2144824500000000  0.5038726700000000   0.3641376600000000  0.5599309699999999  0.7513146300000000   0.1358623400000000  0.0599309700000000  0.7486853700000000   0.6358623400000001  0.4400690300000000  0.2486853700000000   0.8641376600000000  0.9400690300000000  0.2513146300000000   0.0000000000000000  0.6407061700000001  0.7500000000000000   0.0000000000000000  0.3592938300000000  0.2500000000000000   0.8641376600000000  0.0599309700000000  0.7513146300000000   0.6358623400000001  0.5599309699999999  0.7486853700000000   0.1358623400000000  0.9400690300000000  0.2486853700000000   0.3641376600000000  0.4400690300000000  0.2513146300000000   0.5000000000000000  0.1407061700000000  0.7500000000000000   0.5000000000000000  0.8592938300000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     3 0.000 0.000 0.000