# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/192c296c-b72c-49f4-9232-d48f6857e5fc/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(GaS2)2 / Pa-3 (205) / materials id 849286](https://mdr.nims.go.jp/datasets/209748f1-1e47-40ee-8db4-18b8c8fbd3f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 = 367.498300     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 Ba Ga S   1.0    12.6153293800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.6153293800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6153293800000004 Ba Ga S  12  24  48Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1296443100000000  0.8703556900000000  0.3703556900000000   0.1296443100000000  0.6296443100000000  0.8703556900000000   0.3703556900000000  0.3703556900000000  0.3703556900000000   0.3703556900000000  0.1296443100000000  0.8703556900000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6296443100000000  0.8703556900000000  0.1296443100000000   0.6296443100000000  0.6296443100000000  0.6296443100000000   0.8703556900000000  0.1296443100000000  0.6296443100000000   0.8703556900000000  0.3703556900000000  0.1296443100000000   0.1248118800000000  0.1946225300000000  0.3553573600000000   0.1248118800000000  0.3053774700000000  0.8553573600000000   0.1446426400000000  0.6248118800000000  0.1946225300000000   0.1446426400000000  0.8751881200000000  0.6946225300000000   0.1946225300000000  0.1446426400000000  0.6248118800000000   0.1946225300000000  0.3553573600000000  0.1248118800000000   0.3053774700000000  0.8553573600000000  0.1248118800000000   0.3053774700000000  0.6446426400000000  0.6248118800000000   0.3553573600000000  0.1248118800000000  0.1946225300000000   0.3553573600000000  0.3751881200000000  0.6946225300000000   0.3751881200000000  0.6946225300000000  0.3553573600000000   0.3751881200000000  0.8053774700000000  0.8553573600000000   0.6248118800000000  0.1946225300000000  0.1446426400000000   0.6248118800000000  0.3053774700000000  0.6446426400000000   0.6446426400000000  0.6248118800000000  0.3053774700000000   0.6446426400000000  0.8751881200000000  0.8053774700000000   0.6946225300000000  0.1446426400000000  0.8751881200000000   0.6946225300000000  0.3553573600000000  0.3751881200000000   0.8053774700000000  0.6446426400000000  0.8751881200000000   0.8053774700000000  0.8553573600000000  0.3751881200000000   0.8553573600000000  0.1248118800000000  0.3053774700000000   0.8553573600000000  0.3751881200000000  0.8053774700000000   0.8751881200000000  0.6946225300000000  0.1446426400000000   0.8751881200000000  0.8053774700000000  0.6446426400000000   0.0252760300000000  0.0743107100000000  0.2682509600000000   0.0252760300000000  0.4256892900000000  0.7682509600000000   0.0743107100000000  0.2682509600000000  0.0252760300000000   0.0743107100000000  0.2317490400000000  0.5252760300000000   0.1253739400000000  0.3625712800000000  0.2917843900000000   0.1253739400000000  0.1374287200000000  0.7917843900000000   0.1374287200000000  0.7917843900000000  0.1253739400000000   0.1374287200000000  0.7082156100000000  0.6253739400000000   0.2082156100000000  0.6253739400000000  0.3625712800000000   0.2082156100000000  0.8746260600000000  0.8625712800000001   0.2317490400000000  0.5252760300000000  0.0743107100000000   0.2317490400000000  0.9747239700000000  0.5743107100000000   0.2682509600000000  0.0252760300000000  0.0743107100000000   0.2682509600000000  0.4747239700000000  0.5743107100000000   0.2917843900000000  0.1253739400000000  0.3625712800000000   0.2917843900000000  0.3746260600000000  0.8625712800000001   0.3625712800000000  0.2917843900000000  0.1253739400000000   0.3625712800000000  0.2082156100000000  0.6253739400000000   0.3746260600000000  0.8625712800000001  0.2917843900000000   0.3746260600000000  0.6374287199999999  0.7917843900000000   0.4256892900000000  0.7317490400000000  0.5252760300000000   0.4256892900000000  0.7682509600000000  0.0252760300000000   0.4747239700000000  0.5743107100000000  0.2682509600000000   0.4747239700000000  0.9256892900000000  0.7682509600000000   0.5252760300000000  0.0743107100000000  0.2317490400000000   0.5252760300000000  0.4256892900000000  0.7317490400000000   0.5743107100000000  0.2682509600000000  0.4747239700000000   0.5743107100000000  0.2317490400000000  0.9747239700000000   0.6253739400000000  0.3625712800000000  0.2082156100000000   0.6253739400000000  0.1374287200000000  0.7082156100000000   0.6374287199999999  0.7082156100000000  0.8746260600000000   0.6374287199999999  0.7917843900000000  0.3746260600000000   0.7082156100000000  0.6253739400000000  0.1374287200000000   0.7082156100000000  0.8746260600000000  0.6374287199999999   0.7317490400000000  0.5252760300000000  0.4256892900000000   0.7317490400000000  0.9747239700000000  0.9256892900000000   0.7682509600000000  0.0252760300000000  0.4256892900000000   0.7682509600000000  0.4747239700000000  0.9256892900000000   0.7917843900000000  0.1253739400000000  0.1374287200000000   0.7917843900000000  0.3746260600000000  0.6374287199999999   0.8625712800000001  0.2082156100000000  0.8746260600000000   0.8625712800000001  0.2917843900000000  0.3746260600000000   0.8746260600000000  0.6374287199999999  0.7082156100000000   0.8746260600000000  0.8625712800000001  0.2082156100000000   0.9256892900000000  0.7317490400000000  0.9747239700000000   0.9256892900000000  0.7682509600000000  0.4747239700000000   0.9747239700000000  0.5743107100000000  0.2317490400000000   0.9747239700000000  0.9256892900000000  0.7317490400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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