# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc79e651-1cb1-4b94-bd09-0daf820da558/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 Lu2S3 / R-3c (167) / materials id 2826](https://mdr.nims.go.jp/datasets/ec6d2bf4-3350-48c4-a37c-2b0203e36d07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 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 S Lu   1.0     6.6544223599999999    0.0000000000000000    0.0000000000000000    -3.3272111799999999    5.7628988100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.9597404599999990 S Lu  18  12Direct   0.0297283700000000  0.6666666700000000  0.4166666700000000   0.6369382900000000  0.9702716300000001  0.4166666700000000   0.3333333300000000  0.3630617100000000  0.4166666700000000   0.9702716300000001  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.6369382900000000  0.5833333300000000   0.3630617100000000  0.0297283700000000  0.5833333300000000   0.6963950400000001  0.0000000000000000  0.7500000000000000   0.3036049600000000  0.3036049600000000  0.7500000000000000   0.0000000000000000  0.6963950400000001  0.7500000000000000   0.6369382900000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.9702716300000001  0.9166666700000000   0.0297283700000000  0.3630617100000000  0.9166666700000000   0.3630617100000000  0.3333333300000000  0.0833333300000000   0.9702716300000001  0.6369382900000000  0.0833333300000000   0.6666666700000000  0.0297283700000000  0.0833333300000000   0.3036049600000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.3036049600000000  0.2500000000000000   0.6963950400000001  0.6963950400000001  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.5155767000000000   0.0000000000000000  0.0000000000000000  0.6510899600000000   0.6666666700000000  0.3333333300000000  0.4844233000000000   0.0000000000000000  0.0000000000000000  0.3489100400000000   0.0000000000000000  0.0000000000000000  0.8489100400000000   0.6666666700000000  0.3333333300000000  0.9844233000000000   0.3333333300000000  0.6666666700000000  0.8177566300000000   0.6666666700000000  0.3333333300000000  0.6822433700000000   0.6666666700000000  0.3333333300000000  0.1822433700000000   0.3333333300000000  0.6666666700000000  0.3177566300000000   0.0000000000000000  0.0000000000000000  0.1510899600000000   0.3333333300000000  0.6666666700000000  0.0155767000000000vasp-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