# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f367d41b-6a7f-4d20-8347-f7b1f125f357/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 BaAl4S7 / Pmn2_1 (31) / materials id 8258](https://mdr.nims.go.jp/datasets/3ef4a501-1df0-471a-8c6f-4af86cc7692c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  84</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 Al S Ba   1.0    14.8488561299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1760525900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8317951399999997 Al S Ba   8  14   2Direct   0.3810277100000000  0.8297657899999999  0.0874027000000000   0.7477419700000000  0.3149663300000000  0.0707486300000000   0.7522580300000000  0.6850336699999999  0.5707486300000000   0.1189722900000000  0.1702342100000000  0.5874026999999999   0.8810277100000000  0.1702342100000000  0.5874026999999999   0.6189722900000000  0.8297657899999999  0.0874027000000000   0.2522580300000000  0.3149663300000000  0.0707486300000000   0.2477419700000000  0.6850336699999999  0.5707486300000000   0.5000000000000000  0.6371982500000000  0.9724688500000001   0.0000000000000000  0.3628017500000000  0.4724688500000000   0.1175181300000000  0.1926644700000000  0.9718784700000000   0.3824818700000000  0.8073355300000000  0.4718784700000000   0.6175181300000000  0.8073355300000000  0.4718784700000000   0.8824818700000000  0.1926644700000000  0.9718784700000000   0.3856404500000000  0.1772212300000000  0.9807699500000000   0.1143595500000000  0.8227787700000000  0.4807699500000000   0.8856404500000000  0.8227787700000000  0.4807699500000000   0.6143595500000000  0.1772212300000000  0.9807699500000000   0.2482461000000000  0.6733992700000000  0.9667530500000000   0.2517539000000000  0.3266007300000000  0.4667530500000000   0.7482461000000000  0.3266007300000000  0.4667530500000000   0.7517539000000000  0.6733992700000000  0.9667530500000000   0.5000000000000000  0.3446040800000000  0.4792255500000000   0.0000000000000000  0.6553959200000000  0.9792255500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     3     3 0.000 0.000 0.000