# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/908846b2-d0b2-4575-b6e1-a51e729d55ca/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 SrLiBi / Pnma (62) / materials id 30456](https://mdr.nims.go.jp/datasets/b8c01148-1a1a-4c80-afd5-bcd588e53979)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     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>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Bi Li Sr   1.0     8.0843429100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9003861200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5359704399999998 Bi Li Sr   4   4   4Direct   0.7213284200000001  0.7500000000000000  0.0938755900000000   0.2786715800000000  0.2500000000000000  0.9061244100000000   0.2213284200000000  0.7500000000000000  0.4061244100000000   0.7786715800000000  0.2500000000000000  0.5938755900000000   0.3395203400000000  0.7500000000000000  0.0765807100000000   0.6604796600000000  0.2500000000000000  0.9234192900000000   0.8395203400000000  0.7500000000000000  0.4234192900000000   0.1604796600000000  0.2500000000000000  0.5765807100000000   0.4961751500000000  0.7500000000000000  0.7074561200000000   0.5038248500000000  0.2500000000000000  0.2925438800000000   0.9961751500000000  0.7500000000000000  0.7925438800000000   0.0038248500000000  0.2500000000000000  0.2074561200000000vasp-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     2     4     2 0.000 0.000 0.000