# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/daec9e43-0914-406d-8a4a-11b6981bae7d/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 Ge(PbS2)2 / P2_1/c (14) / materials id 560370](https://mdr.nims.go.jp/datasets/5e93a618-1c03-4b65-8cfe-11443792c55c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ge Pb S   1.0     7.8468632999999999    0.0000000000000000   -0.0928583900000000     0.0000000000000000    9.1738900900000004    0.0000000000000000    -4.4048657899999997    0.0000000000000000    9.8380308299999992 Ge Pb S   4   8  16Direct   0.7153021200000000  0.1889028400000000  0.5055153400000000   0.2846978800000000  0.6889028400000000  0.9944846600000000   0.2846978800000000  0.8110971600000000  0.4944846600000000   0.7153021200000000  0.3110971600000000  0.0055153400000000   0.3957834500000000  0.4452142100000000  0.6468687200000001   0.9550534300000000  0.6660420300000001  0.1560531000000000   0.0449465700000000  0.1660420300000000  0.3439469000000000   0.0449465700000000  0.3339579700000000  0.8439468999999999   0.6042165500000001  0.5547857899999999  0.3531312800000000   0.3957834500000000  0.0547857900000000  0.1468687200000000   0.6042165500000001  0.9452142100000001  0.8531312799999999   0.9550534300000000  0.8339579699999999  0.6560531000000001   0.5607342000000000  0.7981529300000000  0.1023267300000000   0.2186071100000000  0.9053494399999999  0.2905122900000000   0.2518621200000000  0.9864878900000000  0.6254719900000000   0.9247692900000000  0.1340425900000000  0.0540161700000000   0.4392658000000000  0.2981529300000000  0.3976732700000000   0.4392658000000000  0.2018470700000000  0.8976732700000000   0.7813928900000000  0.4053494400000000  0.2094877100000000   0.5607342000000000  0.7018470700000000  0.6023267299999999   0.7481378800000000  0.4864878900000000  0.8745280100000000   0.7481378800000000  0.0135121100000000  0.3745280100000000   0.2186071100000000  0.5946505600000001  0.7905122900000000   0.0752307100000000  0.6340425900000000  0.4459838300000000   0.9247692900000000  0.3659574100000000  0.5540161699999999   0.7813928900000000  0.0946505600000000  0.7094877100000000   0.2518621200000000  0.5135121100000000  0.1254719900000000   0.0752307100000000  0.8659574100000000  0.9459838300000000vasp-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     3     2     2 0.000 0.000 0.000