# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbf92b98-fe2c-470e-9b24-b30dc039ddf7/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 Cd4GeSe6 / Cc (9) / materials id 18163](https://mdr.nims.go.jp/datasets/00317336-810f-4a07-8a10-8193d84eda39)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Ge Se Cd   1.0    12.7931960700000005    0.0000000000000000    0.0038238000000000     0.0000000000000000    7.4121495499999996    0.0000000000000000    -4.3558529600000000    0.0000000000000000   12.0505769100000002 Ge Se Cd   4  24  16Direct   0.9258223300000000  0.7309670200000000  0.5568250900000000   0.4258223300000000  0.7690329800000000  0.0568250900000000   0.4258223300000000  0.2309670200000000  0.5568250900000000   0.9258223300000000  0.2690329800000000  0.0568250900000000   0.6822133900000000  0.7524433600000000  0.8071677700000000   0.6822133900000000  0.2475566400000000  0.3071677700000000   0.7324738200000001  0.7427842300000000  0.5082944400000000   0.7324738200000001  0.2572157700000000  0.0082944400000000   0.8076160900000000  0.7263898600000001  0.1870695300000000   0.8076160900000000  0.2736101400000000  0.6870695300000000   0.5058655599999999  0.7131521400000000  0.2478123600000000   0.0058655600000000  0.7868478600000000  0.7478123600000000   0.5084875000000000  0.0190375200000000  0.0058745000000000   0.5084875000000000  0.9809624800000000  0.5058745000000000   0.4653418400000000  0.5138198199999999  0.9664954400000000   0.9653418400000000  0.9861801800000000  0.4664954400000000   0.1822133900000000  0.2524433600000000  0.8071677700000000   0.1822133900000000  0.7475566400000000  0.3071677700000000   0.2324738200000000  0.2427842300000000  0.5082944400000000   0.2324738200000000  0.7572157700000000  0.0082944400000000   0.3076160900000000  0.2263898600000000  0.1870695300000000   0.3076160900000000  0.7736101399999999  0.6870695300000000   0.0058655600000000  0.2131521400000000  0.2478123600000000   0.5058655599999999  0.2868478600000000  0.7478123600000000   0.0084875000000000  0.5190375199999999  0.0058745000000000   0.0084875000000000  0.4809624800000000  0.5058745000000000   0.9653418400000000  0.0138198200000000  0.9664954400000000   0.4653418400000000  0.4861801800000000  0.4664954400000000   0.6737994600000000  0.3910705400000000  0.4927654400000000   0.6737994600000000  0.6089294599999999  0.9927654400000000   0.7027472100000001  0.8935032000000001  0.3090747700000000   0.2027472100000000  0.6064967999999999  0.8090747700000001   0.3624364400000000  0.9229730400000000  0.3018822100000000   0.8624364400000000  0.5770269600000000  0.8018822100000000   0.4921963800000000  0.2998040500000000  0.1417384300000000   0.4921963800000000  0.7001959500000000  0.6417384300000000   0.1737994600000000  0.8910705400000000  0.4927654400000000   0.1737994600000000  0.1089294600000000  0.9927654400000000   0.2027472100000000  0.3935032000000000  0.3090747700000000   0.7027472100000001  0.1064968000000000  0.8090747700000001   0.8624364400000000  0.4229730400000000  0.3018822100000000   0.3624364400000000  0.0770269600000000  0.8018822100000000   0.9921963800000000  0.7998040500000000  0.1417384300000000   0.9921963800000000  0.2001959500000000  0.6417384300000000vasp-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     3     2 0.000 0.000 0.000