# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2900dcda-f764-49f9-ae7e-3f53c319d867/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 In2GaBiS6 / P2_1/m (11) / materials id 556231](https://mdr.nims.go.jp/datasets/00b027d9-5715-45e6-8425-adcf608f9f6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell In Ga Bi S   1.0    11.1298575199999998    0.0000000000000000   -0.0416803200000000     0.0000000000000000    3.7930791099999999    0.0000000000000000    -5.5263271999999999    0.0000000000000000   10.9437689999999996 In Ga Bi S   4   2   2  12Direct   0.7358401000000000  0.7500000000000000  0.7765604500000001   0.2641599000000000  0.2500000000000000  0.2234395500000000   0.0497954600000000  0.2500000000000000  0.6446503699999999   0.9502045400000000  0.7500000000000000  0.3553496300000000   0.1625690000000000  0.7500000000000000  0.9060748800000000   0.8374310000000000  0.2500000000000000  0.0939251200000000   0.3997931800000000  0.2500000000000000  0.6040760400000000   0.6002068199999999  0.7500000000000000  0.3959239600000000   0.0450370300000000  0.2500000000000000  0.2682792200000000   0.1570034100000000  0.7500000000000000  0.5692034400000000   0.6398227100000000  0.2500000000000000  0.6022844199999999   0.7402212200000000  0.7500000000000000  0.1297527800000000   0.2597787800000000  0.2500000000000000  0.8702472200000000   0.9549629700000000  0.7500000000000000  0.7317207800000001   0.3601772900000000  0.7500000000000000  0.3977155800000000   0.8616877800000000  0.2500000000000000  0.9217736800000000   0.1383122200000000  0.7500000000000000  0.0782263200000000   0.8429965900000000  0.2500000000000000  0.4307965600000000   0.5058770800000000  0.7500000000000000  0.7754559900000000   0.4941229200000000  0.2500000000000000  0.2245440100000000vasp-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     5     2 0.000 0.000 0.000