# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db558935-a6da-4158-a7e9-320400acbf23/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 K3SiTe3 / C2/m (12) / materials id 7657](https://mdr.nims.go.jp/datasets/63a0e905-7dfc-4349-b5c7-cdeafbaff223)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 = 318.948500     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 Si K Te   1.0     9.6015833500000003    0.0000000000000000    0.0534903100000000     0.0000000000000000   13.6840939499999994    0.0000000000000000    -4.0024762799999998    0.0000000000000000    7.8210537699999998 Si K Te   4  12  12Direct   0.8917682600000000  0.0000000000000000  0.8608798300000000   0.1082317400000000  0.0000000000000000  0.1391201700000000   0.3917682600000000  0.5000000000000000  0.8608798300000000   0.6082317400000000  0.5000000000000000  0.1391201700000000   0.7946980800000000  0.0000000000000000  0.3263567600000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.8429982200000000  0.5000000000000000   0.5000000000000000  0.1570017800000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2053019200000000  0.0000000000000000  0.6736432400000000   0.2946980800000000  0.5000000000000000  0.3263567600000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.3429982200000000  0.5000000000000000   0.0000000000000000  0.6570017800000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7053019200000000  0.5000000000000000  0.6736432400000000   0.3626702000000000  0.0000000000000000  0.1180275400000000   0.6373298000000001  0.0000000000000000  0.8819724600000000   0.5986932000000000  0.6506873799999999  0.2990976100000000   0.4013068000000000  0.6506873799999999  0.7009023900000000   0.4013068000000000  0.3493126200000000  0.7009023900000000   0.5986932000000000  0.3493126200000000  0.2990976100000000   0.8626701999999999  0.5000000000000000  0.1180275400000000   0.1373298000000000  0.5000000000000000  0.8819724600000000   0.0986932000000000  0.1506873800000000  0.2990976100000000   0.9013068000000000  0.1506873800000000  0.7009023900000000   0.9013068000000000  0.8493126200000000  0.7009023900000000   0.0986932000000000  0.8493126200000000  0.2990976100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     3 0.000 0.000 0.000