# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2eaf798-b70e-4b47-b9f8-ffc4bd477ee6/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 K3BP2 / C2/c (15) / materials id 9664](https://mdr.nims.go.jp/datasets/c6667b53-8f25-4047-a2df-14ecbc73c992)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  32</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 = 414.198200     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 = 414.198200     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 B P K   1.0     9.3401920300000008    0.0000000000000000   -0.0292832700000000     0.0000000000000000    8.8256525099999994    0.0000000000000000    -3.1302612000000001    0.0000000000000000    8.3179838799999999 B P K   4   8  12Direct   0.5000000000000000  0.7834465800000000  0.7500000000000000   0.5000000000000000  0.2165534200000000  0.2500000000000000   0.0000000000000000  0.2834465800000000  0.7500000000000000   0.0000000000000000  0.7165534200000000  0.2500000000000000   0.3687004000000000  0.7785156000000000  0.8535428100000000   0.6312996000000000  0.7785156000000000  0.6464571900000000   0.3687004000000000  0.2214844000000000  0.3535428100000000   0.6312996000000000  0.2214844000000000  0.1464571900000000   0.8687004000000000  0.2785156000000000  0.8535428100000000   0.1312996000000000  0.2785156000000000  0.6464571900000000   0.8687004000000000  0.7214844000000000  0.3535428100000000   0.1312996000000000  0.7214844000000000  0.1464571900000000   0.5000000000000000  0.1504049300000000  0.7500000000000000   0.5000000000000000  0.8495950700000000  0.2500000000000000   0.7982381199999999  0.0508524700000000  0.5181436400000000   0.2017618800000000  0.0508524700000000  0.9818563600000000   0.2017618800000000  0.9491475300000000  0.4818563600000000   0.7982381199999999  0.9491475300000000  0.0181436400000000   0.0000000000000000  0.6504049300000000  0.7500000000000000   0.0000000000000000  0.3495950700000000  0.2500000000000000   0.2982381200000000  0.5508524699999999  0.5181436400000000   0.7017618800000001  0.5508524699999999  0.9818563600000000   0.7017618800000001  0.4491475300000000  0.4818563600000000   0.2982381200000000  0.4491475300000000  0.0181436400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2     2 0.000 0.000 0.000