# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c01285a-3205-4e79-a691-4eb0869a3568/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 Li2B2S5 / Cmcm (63) / materials id 29410](https://mdr.nims.go.jp/datasets/c38c1745-c8db-457c-9c56-0b5dc3cddbed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</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/POSCAR-unitcell Li B S   1.0    15.8304178300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4212554500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7891093299999996 Li B S   8   8  20Direct   0.2696253100000000  0.5000000000000000  0.0000000000000000   0.2303746900000000  0.0000000000000000  0.5000000000000000   0.2303746900000000  0.0000000000000000  0.0000000000000000   0.2696253100000000  0.5000000000000000  0.5000000000000000   0.7696253100000000  0.0000000000000000  0.0000000000000000   0.7303746900000000  0.5000000000000000  0.5000000000000000   0.7303746900000000  0.5000000000000000  0.0000000000000000   0.7696253100000000  0.0000000000000000  0.5000000000000000   0.4125737700000000  0.1408755900000000  0.7500000000000000   0.0874262300000000  0.6408755900000001  0.7500000000000000   0.0874262300000000  0.3591244100000000  0.2500000000000000   0.4125737700000000  0.8591244099999999  0.2500000000000000   0.9125737700000001  0.6408755900000001  0.7500000000000000   0.5874262299999999  0.1408755900000000  0.7500000000000000   0.5874262299999999  0.8591244099999999  0.2500000000000000   0.9125737700000001  0.3591244100000000  0.2500000000000000   0.1961338500000000  0.7246567400000000  0.7500000000000000   0.3038661500000000  0.2246567400000000  0.7500000000000000   0.1961338500000000  0.2753432600000000  0.2500000000000000   0.3038661500000000  0.7753432600000000  0.2500000000000000   0.0655941700000000  0.3653585700000000  0.7500000000000000   0.4344058300000000  0.8653585699999999  0.7500000000000000   0.4344058300000000  0.1346414300000000  0.2500000000000000   0.0655941700000000  0.6346414300000001  0.2500000000000000   0.0000000000000000  0.8220250900000000  0.7500000000000000   0.0000000000000000  0.1779749100000000  0.2500000000000000   0.6961338500000001  0.2246567400000000  0.7500000000000000   0.8038661499999999  0.7246567400000000  0.7500000000000000   0.6961338500000001  0.7753432600000000  0.2500000000000000   0.8038661499999999  0.2753432600000000  0.2500000000000000   0.5655941700000000  0.8653585699999999  0.7500000000000000   0.9344058300000000  0.3653585700000000  0.7500000000000000   0.9344058300000000  0.6346414300000001  0.2500000000000000   0.5655941700000000  0.1346414300000000  0.2500000000000000   0.5000000000000000  0.3220250900000000  0.7500000000000000   0.5000000000000000  0.6779749100000000  0.2500000000000000vasp-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     1     3     3 0.000 0.000 0.000