# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6993c029-db66-4fb2-9cb2-de8aa18dcac6/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 K3P11 / Pbcn (60) / materials id 1568](https://mdr.nims.go.jp/datasets/ed43dcc3-edbd-438a-8198-220a0b378f62)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</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/POSCAR-unitcell P K   1.0    10.4358319599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0038403200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3382827899999992 P K  44  12Direct   0.4805951500000000  0.6516907500000000  0.9971147400000000   0.0194048500000000  0.8483092500000000  0.4971147400000000   0.9805951500000000  0.8483092500000000  0.0028852600000000   0.5194048499999999  0.6516907500000000  0.5028852600000000   0.5194048499999999  0.3483092500000000  0.0028852600000000   0.9805951500000000  0.1516907500000000  0.5028852600000000   0.0194048500000000  0.1516907500000000  0.9971147400000000   0.4805951500000000  0.3483092500000000  0.4971147400000000   0.5815598600000000  0.6228992700000000  0.8183236100000000   0.9184401400000000  0.8771007300000000  0.3183236100000000   0.0815598600000000  0.8771007300000000  0.1816763900000000   0.4184401400000000  0.6228992700000000  0.6816763900000000   0.0000000000000000  0.4694047800000000  0.7500000000000000   0.5000000000000000  0.0305952200000000  0.2500000000000000   0.0000000000000000  0.5305952199999999  0.2500000000000000   0.5000000000000000  0.9694047800000000  0.7500000000000000   0.6816390700000000  0.2407575900000000  0.2629887700000000   0.8183609300000000  0.2592424100000000  0.7629887700000000   0.1816390700000000  0.2592424100000000  0.7370112300000000   0.3183609300000000  0.2407575900000000  0.2370112300000000   0.3183609300000000  0.7592424100000000  0.7370112300000000   0.1816390700000000  0.7407575900000001  0.2370112300000000   0.8183609300000000  0.7407575900000001  0.2629887700000000   0.6816390700000000  0.7592424100000000  0.7629887700000000   0.5984743800000000  0.2133015700000000  0.0656675400000000   0.9015256200000000  0.2866984300000000  0.5656675400000000   0.0984743800000000  0.2866984300000000  0.9343324600000000   0.4015256200000000  0.2133015700000000  0.4343324600000000   0.4015256200000000  0.7866984299999999  0.9343324600000000   0.0984743800000000  0.7133015700000001  0.4343324600000000   0.9015256200000000  0.7133015700000001  0.0656675400000000   0.5984743800000000  0.7866984299999999  0.5656675400000000   0.5780284800000000  0.1334658700000000  0.3860225300000000   0.9219715200000000  0.3665341300000000  0.8860225300000000   0.0780284800000000  0.3665341300000000  0.6139774700000000   0.4219715200000000  0.1334658700000000  0.1139774700000000   0.4219715200000000  0.8665341300000000  0.6139774700000000   0.0780284800000000  0.6334658700000000  0.1139774700000000   0.9219715200000000  0.6334658700000000  0.3860225300000000   0.5780284800000000  0.8665341300000000  0.8860225300000000   0.5815598600000000  0.3771007300000000  0.3183236100000000   0.9184401400000000  0.1228992700000000  0.8183236100000000   0.0815598600000000  0.1228992700000000  0.6816763900000000   0.4184401400000000  0.3771007300000000  0.1816763900000000   0.7688188700000000  0.9887257300000000  0.5766180300000000   0.7311811300000000  0.5112742699999999  0.0766180300000000   0.2688188700000000  0.5112742699999999  0.4233819700000000   0.2311811300000000  0.9887257300000000  0.9233819700000000   0.2311811300000000  0.0112742700000000  0.4233819700000000   0.2688188700000000  0.4887257300000000  0.9233819700000000   0.7311811300000000  0.4887257300000000  0.5766180300000000   0.7688188700000000  0.0112742700000000  0.0766180300000000   0.5000000000000000  0.2062826400000000  0.7500000000000000   0.0000000000000000  0.2937173600000000  0.2500000000000000   0.5000000000000000  0.7937173600000000  0.2500000000000000   0.0000000000000000  0.7062826400000000  0.7500000000000000vasp-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     2     1     2 0.000 0.000 0.000