# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c28a42c0-2f73-4389-b2a3-99428c0a563d/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 Ba(AlS2)2 / Pa-3 (205) / materials id 14246](https://mdr.nims.go.jp/datasets/53acb36f-12b7-4687-88e5-d101e158aa68)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</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/POSCAR-unitcell Al S Ba   1.0    12.5894904000000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5894904000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5894904000000007 Al S Ba  24  48  12Direct   0.6435822700000000  0.6251268100000000  0.3029501100000000   0.6970498899999999  0.3564177300000000  0.3748731900000000   0.1970498900000000  0.1435822700000000  0.6251268100000000   0.3029501100000000  0.8564177300000000  0.1251268100000000   0.1435822700000000  0.6251268100000000  0.1970498900000000   0.1251268100000000  0.3029501100000000  0.8564177300000000   0.6251268100000000  0.1970498900000000  0.1435822700000000   0.3564177300000000  0.3748731900000000  0.6970498899999999   0.3748731900000000  0.6970498899999999  0.3564177300000000   0.8564177300000000  0.1251268100000000  0.3029501100000000   0.6435822700000000  0.8748731900000000  0.8029501100000001   0.8748731900000000  0.8029501100000001  0.6435822700000000   0.1970498900000000  0.3564177300000000  0.1251268100000000   0.1251268100000000  0.1970498900000000  0.3564177300000000   0.3564177300000000  0.1251268100000000  0.1970498900000000   0.1435822700000000  0.8748731900000000  0.6970498899999999   0.6251268100000000  0.3029501100000000  0.6435822700000000   0.8029501100000001  0.6435822700000000  0.8748731900000000   0.3748731900000000  0.8029501100000001  0.8564177300000000   0.8748731900000000  0.6970498899999999  0.1435822700000000   0.8564177300000000  0.3748731900000000  0.8029501100000001   0.6970498899999999  0.1435822700000000  0.8748731900000000   0.8029501100000001  0.8564177300000000  0.3748731900000000   0.3029501100000000  0.6435822700000000  0.6251268100000000   0.7311102600000000  0.5263008800000000  0.4224498600000000   0.7688897400000000  0.4736991200000000  0.9224498600000000   0.9224498600000000  0.7688897400000000  0.4736991200000000   0.4736991200000000  0.9224498600000000  0.7688897400000000   0.0263008800000000  0.0775501400000000  0.2688897400000000   0.4224498600000000  0.7311102600000000  0.5263008800000000   0.5263008800000000  0.4224498600000000  0.7311102600000000   0.5775501400000000  0.2311102600000000  0.9736991200000000   0.0775501400000000  0.2688897400000000  0.0263008800000000   0.9736991200000000  0.5775501400000000  0.2311102600000000   0.2688897400000000  0.0263008800000000  0.0775501400000000   0.2311102600000000  0.9736991200000000  0.5775501400000000   0.3630490000000000  0.2909813800000000  0.1279623900000000   0.1279623900000000  0.3630490000000000  0.2909813800000000   0.2909813800000000  0.1279623900000000  0.3630490000000000   0.2090186200000000  0.8720376100000000  0.8630490000000000   0.6279623900000000  0.1369510000000000  0.7090186199999999   0.7090186199999999  0.6279623900000000  0.1369510000000000   0.3720376100000000  0.6369510000000000  0.7909813800000001   0.8720376100000000  0.8630490000000000  0.2090186200000000   0.7909813800000001  0.3720376100000000  0.6369510000000000   0.8630490000000000  0.2090186200000000  0.8720376100000000   0.6369510000000000  0.7909813800000001  0.3720376100000000   0.1369510000000000  0.7090186199999999  0.6279623900000000   0.6369510000000000  0.7090186199999999  0.8720376100000000   0.8720376100000000  0.6369510000000000  0.7090186199999999   0.7090186199999999  0.8720376100000000  0.6369510000000000   0.7909813800000001  0.1279623900000000  0.1369510000000000   0.3720376100000000  0.8630490000000000  0.2909813800000000   0.2909813800000000  0.3720376100000000  0.8630490000000000   0.6279623900000000  0.3630490000000000  0.2090186200000000   0.1279623900000000  0.1369510000000000  0.7909813800000001   0.2090186200000000  0.6279623900000000  0.3630490000000000   0.1369510000000000  0.7909813800000001  0.1279623900000000   0.3630490000000000  0.2090186200000000  0.6279623900000000   0.8630490000000000  0.2909813800000000  0.3720376100000000   0.2311102600000000  0.5263008800000000  0.0775501400000000   0.0775501400000000  0.2311102600000000  0.5263008800000000   0.5263008800000000  0.0775501400000000  0.2311102600000000   0.2688897400000000  0.4736991200000000  0.5775501400000000   0.5775501400000000  0.2688897400000000  0.4736991200000000   0.4736991200000000  0.5775501400000000  0.2688897400000000   0.4224498600000000  0.7688897400000000  0.0263008800000000   0.9224498600000000  0.7311102600000000  0.9736991200000000   0.0263008800000000  0.4224498600000000  0.7688897400000000   0.7311102600000000  0.9736991200000000  0.9224498600000000   0.7688897400000000  0.0263008800000000  0.4224498600000000   0.9736991200000000  0.9224498600000000  0.7311102600000000   0.3725513500000000  0.1274486500000000  0.8725513499999999   0.1274486500000000  0.8725513499999999  0.3725513500000000   0.8725513499999999  0.3725513500000000  0.1274486500000000   0.6274486500000001  0.6274486500000001  0.6274486500000001   0.6274486500000001  0.8725513499999999  0.1274486500000000   0.8725513499999999  0.1274486500000000  0.6274486500000001   0.1274486500000000  0.6274486500000001  0.8725513499999999   0.3725513500000000  0.3725513500000000  0.3725513500000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000