# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d38067ba-d59e-48ee-b67b-c5e52ec8870c/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 Ga2BiS4 / P4/nnc (126) / materials id 556712](https://mdr.nims.go.jp/datasets/e4cb2274-54e3-4b8a-a55c-4232f81aeb79)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  64</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 Ga Bi S   1.0     7.4457068099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4457068099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0077073799999994 Ga Bi S   8   4  16Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.1310778800000000   0.5000000000000000  0.5000000000000000  0.3689221200000000   0.5000000000000000  0.5000000000000000  0.6310778800000000   0.0000000000000000  0.0000000000000000  0.8689221200000000   0.6681556100000000  0.1605423100000000  0.6248037500000000   0.3318443900000000  0.1605423100000000  0.3751962500000000   0.6681556100000000  0.8394576900000000  0.3751962500000000   0.8318443900000000  0.3394576900000000  0.8751962500000000   0.8394576900000000  0.6681556100000000  0.6248037500000000   0.6605423100000001  0.8318443900000000  0.8751962500000000   0.8394576900000000  0.3318443900000000  0.3751962500000000   0.8318443900000000  0.6605423100000001  0.1248037500000000   0.1605423100000000  0.6681556100000000  0.3751962500000000   0.1681556100000000  0.3394576900000000  0.1248037500000000   0.1605423100000000  0.3318443900000000  0.6248037500000000   0.3394576900000000  0.8318443900000000  0.1248037500000000   0.3318443900000000  0.8394576900000000  0.6248037500000000   0.1681556100000000  0.6605423100000001  0.8751962500000000   0.3394576900000000  0.1681556100000000  0.8751962500000000   0.6605423100000001  0.1681556100000000  0.1248037500000000vasp-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     3     3     2 0.000 0.000 0.000