# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9745e1df-684c-4612-b93c-3042a41515ef/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 BiS2 / C2/m (12) / materials id 971673](https://mdr.nims.go.jp/datasets/4a0d2518-b562-467a-bbc8-ecd133e0093a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  96</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Bi S   1.0    15.7556713599999991    0.0000000000000000    0.0742023100000000     0.0000000000000000    3.9914957700000002    0.0000000000000000    -6.9355445400000004    0.0000000000000000    8.7689562199999997 Bi S   8  16Direct   0.2919985300000000  0.0000000000000000  0.3852034000000000   0.9000082200000000  0.5000000000000000  0.1281007300000000   0.0999917800000000  0.5000000000000000  0.8718992700000000   0.7080014700000000  0.0000000000000000  0.6147966000000000   0.7919985300000000  0.5000000000000000  0.3852034000000000   0.4000082200000000  0.0000000000000000  0.1281007300000000   0.5999917800000000  0.0000000000000000  0.8718992700000000   0.2080014700000000  0.5000000000000000  0.6147966000000000   0.8470266000000000  0.5000000000000000  0.6631870100000000   0.2850033200000000  0.5000000000000000  0.1524781800000000   0.9237102100000000  0.0000000000000000  0.9692664400000000   0.7149966800000001  0.5000000000000000  0.8475218200000000   0.0365949100000000  0.0000000000000000  0.4482913000000000   0.0762897900000000  0.0000000000000000  0.0307335600000000   0.1529734000000000  0.5000000000000000  0.3368129900000000   0.9634050900000000  0.0000000000000000  0.5517087000000001   0.3470266000000000  0.0000000000000000  0.6631870100000000   0.7850033199999999  0.0000000000000000  0.1524781800000000   0.4237102100000000  0.5000000000000000  0.9692664400000000   0.2149966800000000  0.0000000000000000  0.8475218200000000   0.5365949100000000  0.5000000000000000  0.4482913000000000   0.5762897900000000  0.5000000000000000  0.0307335600000000   0.6529734000000000  0.0000000000000000  0.3368129900000000   0.4634050900000000  0.5000000000000000  0.5517087000000001vasp-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     5     2 0.000 0.000 0.000