# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f8dde2b-a260-47fd-863e-619aeaea6c0c/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 AgBi2Se3Cl / P2_1/m (11) / materials id 569939](https://mdr.nims.go.jp/datasets/4ced4ec9-1874-45a9-a2f1-5202d928f5a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 Ag Bi Se Cl   1.0     7.9464244199999996    0.0000000000000000   -0.0222517800000000     0.0000000000000000    4.0851764900000003    0.0000000000000000    -2.7337068599999998    0.0000000000000000   10.6802102899999998 Ag Bi Se Cl   2   4   6   2Direct   0.4523704100000000  0.2500000000000000  0.0863196000000000   0.5476295900000000  0.7500000000000000  0.9136804000000001   0.6924271700000000  0.7500000000000000  0.4334048000000000   0.3075728300000000  0.2500000000000000  0.5665952000000001   0.9717382200000000  0.2500000000000000  0.1604605100000000   0.0282617800000000  0.7500000000000000  0.8395394899999999   0.7014388100000000  0.7500000000000000  0.1643020200000000   0.5481428600000000  0.7500000000000000  0.6550393500000000   0.1941423300000000  0.7500000000000000  0.0887252600000000   0.8058576700000000  0.2500000000000000  0.9112747400000000   0.2985611900000000  0.2500000000000000  0.8356979800000000   0.4518571400000000  0.2500000000000000  0.3449606500000000   0.0925002600000000  0.7500000000000000  0.4016949600000000   0.9074997400000000  0.2500000000000000  0.5983050400000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     5     2 0.000 0.000 0.000