# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/215de382-392b-4c24-9046-7147db13cc1b/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 Cd4SiSe6 / Cc (9) / materials id 17791](https://mdr.nims.go.jp/datasets/b31b6c23-60fa-4134-89ac-92ff7cc45f0d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 = 356.636800     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 Si Se Cd   1.0    12.7856457399999996    0.0000000000000000    0.0181144600000000     0.0000000000000000    7.3472065400000002    0.0000000000000000    -4.4088254200000003    0.0000000000000000   11.9869368699999992 Si Se Cd   4  24  16Direct   0.4101622400000000  0.7325426900000001  0.6039133600000000   0.4101622400000000  0.2674573100000000  0.1039133600000000   0.9101622400000000  0.2325426900000000  0.6039133600000000   0.9101622400000000  0.7674573099999999  0.1039133600000000   0.2907085900000000  0.7328725500000000  0.2339000200000000   0.7907085899999999  0.7671274500000000  0.7339000200000000   0.4880574800000000  0.4858264300000000  0.5546795799999999   0.4880574800000000  0.5141735700000001  0.0546795800000000   0.2226727600000000  0.2539013300000000  0.0582448700000000   0.7226727600000000  0.2460986700000000  0.5582448700000000   0.4872533500000000  0.7830080699999999  0.7906046300000000   0.4872533500000000  0.2169919300000000  0.2906046300000000   0.6661297900000001  0.2490054800000000  0.8542653000000000   0.6661297900000001  0.7509945200000000  0.3542653000000000   0.4494660400000000  0.9798204000000000  0.5152360600000000   0.4494660400000000  0.0201796000000000  0.0152360600000000   0.7907085899999999  0.2328725500000000  0.2339000200000000   0.2907085900000000  0.2671274500000000  0.7339000200000000   0.9880574800000000  0.9858264300000000  0.5546795799999999   0.9880574800000000  0.0141735700000000  0.0546795800000000   0.7226727600000000  0.7539013300000000  0.0582448700000000   0.2226727600000000  0.7460986700000001  0.5582448700000000   0.9872533500000000  0.2830080700000000  0.7906046300000000   0.9872533500000000  0.7169919300000001  0.2906046300000000   0.1661297900000000  0.7490054800000000  0.8542653000000000   0.1661297900000000  0.2509945200000000  0.3542653000000000   0.9494660400000000  0.4798204000000000  0.5152360600000000   0.9494660400000000  0.5201796000000001  0.0152360600000000   0.4751519500000000  0.1983195200000000  0.6893265500000000   0.4751519500000000  0.8016804800000000  0.1893265500000000   0.8458624700000000  0.0725345700000000  0.8478862100000000   0.3458624700000000  0.4274654300000000  0.3478862100000000   0.1587118400000000  0.6068409299999999  0.0410202300000000   0.6587118400000000  0.8931590700000001  0.5410202300000000   0.6856235399999999  0.6052856400000000  0.8567232000000000   0.1856235400000000  0.8947143600000000  0.3567232000000000   0.9751519500000000  0.6983195200000001  0.6893265500000000   0.9751519500000000  0.3016804800000000  0.1893265500000000   0.3458624700000000  0.5725345700000000  0.8478862100000000   0.8458624700000000  0.9274654300000000  0.3478862100000000   0.6587118400000000  0.1068409300000000  0.0410202300000000   0.1587118400000000  0.3931590700000000  0.5410202300000000   0.1856235400000000  0.1052856400000000  0.8567232000000000   0.6856235399999999  0.3947143600000000  0.3567232000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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