# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82024ec0-bf3a-4671-b18e-fbfaa03e2f95/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 CuBiS2 / Pnma (62) / materials id 22982](https://mdr.nims.go.jp/datasets/dd92896f-c4b1-4e9e-bf6b-b15fac9e86d5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 S Cu Bi   1.0     6.1771908399999997   -0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8838961500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1024466499999992 S Cu Bi   8   4   4Direct   0.6179294399999999  0.7500000000000000  0.1802689900000000   0.3820705600000000  0.2500000000000000  0.8197310100000000   0.1179294400000000  0.7500000000000000  0.3197310100000000   0.8820705600000001  0.2500000000000000  0.6802689900000001   0.1378899100000000  0.2500000000000000  0.0985850100000000   0.3621100900000000  0.7500000000000000  0.5985850100000000   0.6378899099999999  0.2500000000000000  0.4014149900000000   0.8621100900000001  0.7500000000000000  0.9014149900000000   0.2460828800000000  0.2500000000000000  0.6705372199999999   0.7460828800000000  0.2500000000000000  0.8294627800000001   0.7539171200000000  0.7500000000000000  0.3294627800000000   0.2539171200000000  0.7500000000000000  0.1705372200000000   0.7287704400000000  0.2500000000000000  0.0588147600000000   0.2712295600000000  0.7500000000000000  0.9411852400000000   0.2287704400000000  0.2500000000000000  0.4411852400000000   0.7712295600000000  0.7500000000000000  0.5588147600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1 0.000 0.000 0.000