# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ccb65b4-b8b0-41ba-8b89-02480f93a1b5/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 KP / P2_12_12_1 (19) / materials id 7441](https://mdr.nims.go.jp/datasets/1a428282-b09d-4f3a-bede-0aec237af9e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 P K   1.0     6.0329485700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5180258699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2799198700000005 P K   8   8Direct   0.1666806600000000  0.6873544200000000  0.1018317400000000   0.6666806599999999  0.8126455800000000  0.8981682600000001   0.8333193400000000  0.1873544200000000  0.3981682600000000   0.3333193400000000  0.3126455800000000  0.6018317399999999   0.9055241900000000  0.5809127000000001  0.9713066000000000   0.4055241900000000  0.9190872999999999  0.0286934000000000   0.0944758100000000  0.0809127000000000  0.5286934000000000   0.5944758100000000  0.4190873000000000  0.4713066000000000   0.3975541300000000  0.3821220100000000  0.9157880800000000   0.8975541300000001  0.1178779900000000  0.0842119200000000   0.6024458699999999  0.8821220100000000  0.5842119200000000   0.1024458700000000  0.6178779900000000  0.4157880800000000   0.6659827800000000  0.6508130599999999  0.2185768300000000   0.1659827800000000  0.8491869400000001  0.7814231700000001   0.3340172200000000  0.1508130600000000  0.2814231700000000   0.8340172200000000  0.3491869400000000  0.7185768299999999vasp-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     3     2 0.000 0.000 0.000