# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b885e19-0623-4542-a688-8ccbf41669cf/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 Li3BiS3 / Pna2_1 (33) / materials id 753520](https://mdr.nims.go.jp/datasets/fe397394-aba4-40b0-90a8-c09c968f7303)

## 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>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  48</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 = 648.744200     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 = 648.744200     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 Li Bi S   1.0     7.4548665900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8073156299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1716186200000003 Li Bi S  12   4  12Direct   0.9553637600000000  0.9713606299999999  0.7648907800000000   0.8846520900000000  0.6675851200000000  0.3265438100000000   0.7672691700000001  0.6431125500000000  0.6195609700000000   0.7327308299999999  0.1431125500000000  0.1195609700000000   0.6153479100000000  0.1675851200000000  0.8265438100000000   0.5446362400000000  0.4713606300000000  0.2648907800000000   0.4553637600000000  0.5286393700000001  0.7648907800000000   0.3846520900000000  0.8324148800000000  0.3265438100000000   0.2672691700000000  0.8568874500000000  0.6195609700000000   0.2327308300000000  0.3568874500000000  0.1195609700000000   0.1153479100000000  0.3324148800000000  0.8265438100000000   0.0446362400000000  0.0286393700000000  0.2648907800000000   0.7011813700000000  0.1198339700000000  0.4996270800000000   0.7988186300000000  0.6198339700000000  0.9996270800000000   0.2011813700000000  0.3801660300000000  0.4996270800000000   0.2988186300000000  0.8801660300000000  0.9996270800000000   0.9689144300000000  0.8700980600000000  0.5055790900000000   0.8459537600000000  0.3201392500000000  0.3129912300000000   0.8393141100000000  0.3185998600000000  0.6916310299999999   0.6606858900000000  0.8185998600000000  0.1916310300000000   0.6540462400000000  0.8201392500000000  0.8129912300000000   0.5310855700000000  0.3700980600000000  0.0055790900000000   0.4689144300000000  0.6299019400000000  0.5055790900000000   0.3459537600000000  0.1798607500000000  0.3129912300000000   0.3393141100000000  0.1814001400000000  0.6916310299999999   0.1606858900000000  0.6814001400000000  0.1916310300000000   0.1540462400000000  0.6798607500000000  0.8129912300000000   0.0310855700000000  0.1299019400000000  0.0055790900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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