# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53032d3d-8f30-49f4-9b0e-e60e28ef5546/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 K2SiP2 / Ibam (72) / materials id 8235](https://mdr.nims.go.jp/datasets/749676c2-3320-4468-9c6c-13974502517d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 = 331.552000     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 P K   1.0     6.8340784000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9088590799999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0911600600000000 Si P K   4   8   8Direct   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.8357647300000000  0.5976059000000000  0.0000000000000000   0.3357647300000000  0.9023941000000000  0.0000000000000000   0.1642352700000000  0.5976059000000000  0.5000000000000000   0.6642352700000000  0.9023941000000000  0.5000000000000000   0.3357647300000000  0.0976059000000000  0.5000000000000000   0.8357647300000000  0.4023941000000000  0.5000000000000000   0.6642352700000000  0.0976059000000000  0.0000000000000000   0.1642352700000000  0.4023941000000000  0.0000000000000000   0.6605675600000001  0.6458197800000001  0.5000000000000000   0.8394324399999999  0.8541802199999999  0.0000000000000000   0.1605675600000000  0.8541802199999999  0.5000000000000000   0.3394324400000000  0.6458197800000001  0.0000000000000000   0.1605675600000000  0.1458197800000000  0.0000000000000000   0.3394324400000000  0.3541802200000000  0.5000000000000000   0.6605675600000001  0.3541802200000000  0.0000000000000000   0.8394324399999999  0.1458197800000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3 0.000 0.000 0.000