# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4079f560-2fd5-4400-9748-7c6bc7e4a76b/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 Li3CuS2 / Pbcn (60) / materials id 753737](https://mdr.nims.go.jp/datasets/e1f3dbe6-0de5-4631-ac3a-18fceba1723c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  48</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 Cu S   1.0     5.2411235200000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9711865700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2410260800000001 Li Cu S  12   4   8Direct   0.0000000000000000  0.7499866300000000  0.7500000000000000   0.0000000000000000  0.2500133700000000  0.2500000000000000   0.7500035600000000  0.4254326000000000  0.5001010000000000   0.7500035600000000  0.5745674000000001  0.0001010000000000   0.7499964400000000  0.0745674000000000  0.0001010000000000   0.7499964400000000  0.9254325999999999  0.5001010000000000   0.5000000000000000  0.7500133700000000  0.2500000000000000   0.5000000000000000  0.2499866300000000  0.7500000000000000   0.2500035600000000  0.0745674000000000  0.4998990000000000   0.2500035600000000  0.9254325999999999  0.9998990000000000   0.2499964400000000  0.4254326000000000  0.9998990000000000   0.2499964400000000  0.5745674000000001  0.4998990000000000   0.0000000000000000  0.2499849700000000  0.7500000000000000   0.0000000000000000  0.7500150300000000  0.2500000000000000   0.5000000000000000  0.2500150300000000  0.2500000000000000   0.5000000000000000  0.7499849700000000  0.7500000000000000   0.7499994600000000  0.3717345300000000  0.9999837200000000   0.7499994600000000  0.6282654700000000  0.4999837200000000   0.7500005400000000  0.8717345300000000  0.9999837200000000   0.7500005400000000  0.1282654700000000  0.4999837200000000   0.2499994600000000  0.1282654700000000  0.0000162800000000   0.2499994600000000  0.8717345300000000  0.5000162800000000   0.2500005400000000  0.3717345300000000  0.5000162800000000   0.2500005400000000  0.6282654700000000  0.0000162800000000vasp-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     4     2     4 0.000 0.000 0.000