# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f5d9e12-d6bb-451c-9a24-8f59fc47047f/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 RbSiBiS4 / P2_1/c (14) / materials id 560051](https://mdr.nims.go.jp/datasets/f3c0236e-9443-4cc0-835c-bbcf92dbe98f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 = 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 Rb Si Bi S   1.0     6.4550470600000001    0.0000000000000000    0.0038174900000000     0.0000000000000000    6.6906088700000002    0.0000000000000000    -5.4981986400000000    0.0000000000000000   16.9843860699999993 Rb Si Bi S   4   4   4  16Direct   0.2759213500000000  0.7542494600000000  0.0336095800000000   0.2759213500000000  0.7457505400000000  0.5336095800000000   0.7240786500000000  0.2542494600000000  0.4663904200000000   0.7240786500000000  0.2457505400000000  0.9663904200000000   0.7916203100000000  0.7319480300000001  0.8382744200000000   0.7916203100000000  0.7680519700000000  0.3382744200000000   0.2083796900000000  0.2319480300000000  0.6617255799999999   0.2083796900000000  0.2680519700000000  0.1617255800000000   0.7630988400000001  0.2146636000000000  0.2240477900000000   0.2369011600000000  0.7853364000000000  0.7759522100000000   0.7630988400000001  0.2853364000000000  0.7240477900000000   0.2369011600000000  0.7146636000000000  0.2759522100000000   0.0133526800000000  0.4947049300000000  0.6474212200000000   0.5915466500000000  0.8176051300000000  0.2192947300000000   0.9866473200000000  0.5052950700000001  0.3525787800000000   0.9866473200000000  0.9947049300000000  0.8525787800000000   0.5915466500000000  0.6823948700000000  0.7192947300000000   0.5910794400000000  0.7408971799999999  0.9122138399999999   0.4089205600000000  0.2591028200000000  0.0877861600000000   0.4084533500000000  0.1823948700000000  0.7807052700000000   0.4089205600000000  0.2408971800000000  0.5877861600000001   0.5910794400000000  0.7591028200000001  0.4122138400000000   0.0231587400000000  0.4964452500000000  0.8617816000000000   0.9768412600000000  0.9964452499999999  0.6382184000000000   0.9768412600000000  0.5035547500000002  0.1382184000000000   0.0133526800000000  0.0052950700000000  0.1474212200000000   0.0231587400000000  0.0035547500000000  0.3617816000000000   0.4084533500000000  0.3176051300000000  0.2807052700000000vasp-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     3     3     1 0.000 0.000 0.000