# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c433251-076c-4c3e-a62f-59df32113f9b/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 LiAsS2 / Cc (9) / materials id 555874](https://mdr.nims.go.jp/datasets/71912bec-3ac0-49a0-b092-0b09039386db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  72</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 As S   1.0    11.7354245400000003    0.0000000000000000   -0.0419959100000000     0.0000000000000000    5.2811509200000000    0.0000000000000000    -2.1033265399999999    0.0000000000000000    4.7825549399999998 Li As S   4   4   8Direct   0.9974464400000000  0.2368259700000000  0.9964731300000000   0.9974464400000000  0.7631740300000001  0.4964731300000000   0.4974464400000000  0.7368259699999999  0.9964731300000000   0.4974464400000000  0.2631740300000000  0.4964731300000000   0.7775181799999999  0.2805433500000000  0.3090862400000000   0.7775181799999999  0.7194566499999999  0.8090862400000001   0.2775181800000000  0.7805433500000000  0.3090862400000000   0.2775181800000000  0.2194566500000000  0.8090862400000001   0.9814793600000000  0.2608528900000000  0.4772901300000000   0.9814793600000000  0.7391471100000000  0.9772901300000000   0.7400115400000000  0.2816426800000000  0.7234011600000000   0.7400115400000000  0.7183573200000000  0.2234011600000000   0.4814793600000000  0.7608528900000000  0.4772901300000000   0.4814793600000000  0.2391471100000000  0.9772901300000000   0.2400115400000000  0.7816426800000000  0.7234011600000000   0.2400115400000000  0.2183573200000000  0.2234011600000000vasp-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     4 0.000 0.000 0.000