# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6ec0d52a-6324-4d67-9dd2-271b75a1001b/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 K2Ge2PbS6 / C2/c (15) / materials id 561132](https://mdr.nims.go.jp/datasets/d275fc9b-6e6b-4186-95ea-507191f2ec41)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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 = 403.382200     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 K Ge Pb S   1.0     9.2554178300000007    0.0000000000000000   -0.0076117900000000     0.0000000000000000   14.2469448100000005    0.0000000000000000    -0.0203787400000000    0.0000000000000000    8.9220092199999996 K Ge Pb S   8   8   4  24Direct   0.0971152400000000  0.6380823200000000  0.5185375400000001   0.9028847600000000  0.3619176800000000  0.4814624600000000   0.9028847600000000  0.6380823200000000  0.9814624600000000   0.0971152400000000  0.3619176800000000  0.0185375400000000   0.5971152399999999  0.1380823200000000  0.5185375400000001   0.4028847600000000  0.8619176800000000  0.4814624600000000   0.4028847600000000  0.1380823200000000  0.9814624600000000   0.5971152399999999  0.8619176800000000  0.0185375400000000   0.6830624800000000  0.3407930300000000  0.0615874700000000   0.3169375200000000  0.6592069700000001  0.9384125300000000   0.3169375200000000  0.3407930300000000  0.4384125300000000   0.6830624800000000  0.6592069700000001  0.5615874700000000   0.1830624800000000  0.8407930299999999  0.0615874700000000   0.8169375200000000  0.1592069700000000  0.9384125300000000   0.8169375200000000  0.8407930299999999  0.4384125300000000   0.1830624800000000  0.1592069700000000  0.5615874700000000   0.0000000000000000  0.0169298200000000  0.2500000000000000   0.0000000000000000  0.9830701800000000  0.7500000000000000   0.5000000000000000  0.5169298200000000  0.2500000000000000   0.5000000000000000  0.4830701800000000  0.7500000000000000   0.7989923900000000  0.5450251400000000  0.6682476900000001   0.7805421100000001  0.3030219600000000  0.8350180899999999   0.2010076100000000  0.5450251400000000  0.8317523099999999   0.7805421100000001  0.6969780400000001  0.3350180900000000   0.2010076100000000  0.4549748600000000  0.3317523100000000   0.9517580700000000  0.1323398700000000  0.5404388600000001   0.0482419300000000  0.1323398700000000  0.9595611400000000   0.9517580700000000  0.8676601300000000  0.0404388600000000   0.2194578900000000  0.6969780400000001  0.1649819100000000   0.2194578900000000  0.3030219600000000  0.6649819100000001   0.0482419300000000  0.8676601300000000  0.4595611400000000   0.7989923900000000  0.4549748600000000  0.1682476900000000   0.2989923900000000  0.0450251400000000  0.6682476900000001   0.2805421100000000  0.8030219600000000  0.8350180899999999   0.7010076100000000  0.0450251400000000  0.8317523099999999   0.2805421100000000  0.1969780400000000  0.3350180900000000   0.7010076100000000  0.9549748600000000  0.3317523100000000   0.4517580700000000  0.6323398700000000  0.5404388600000001   0.5482419300000000  0.6323398700000000  0.9595611400000000   0.4517580700000000  0.3676601300000000  0.0404388600000000   0.7194578899999999  0.1969780400000000  0.1649819100000000   0.7194578899999999  0.8030219600000000  0.6649819100000001   0.5482419300000000  0.3676601300000000  0.4595611400000000   0.2989923900000000  0.9549748600000000  0.1682476900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     2 0.000 0.000 0.000