# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ee7b5e6-65cf-4c9b-9430-59cfabf20dd7/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 KNa4GeAs3 / Pnma (62) / materials id 16921](https://mdr.nims.go.jp/datasets/c164f16b-a0e2-440a-bd4d-c6c3385a30ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  36</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Na K Ge As   1.0    15.0714308500000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7357051200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0386932600000005 Na K Ge As  16   4   4  12Direct   0.0627328300000000  0.2500000000000000  0.9272318200000000   0.9372671700000000  0.7500000000000000  0.0727681800000000   0.4372671700000000  0.7500000000000000  0.4272318200000000   0.5627328300000001  0.2500000000000000  0.5727681800000000   0.5798763900000000  0.2500000000000000  0.3107427000000000   0.4201236100000000  0.7500000000000000  0.6892573000000000   0.9201236100000000  0.7500000000000000  0.8107427000000000   0.0798763900000000  0.2500000000000000  0.1892573000000000   0.7565941100000000  0.2500000000000000  0.7378998400000000   0.2434058900000000  0.7500000000000000  0.2621001600000000   0.7434058900000000  0.7500000000000000  0.2378998400000000   0.2565941100000000  0.2500000000000000  0.7621001600000000   0.7869502900000001  0.2500000000000000  0.4414584500000000   0.2130497100000000  0.7500000000000000  0.5585415499999999   0.7130497099999999  0.7500000000000000  0.9414584500000001   0.2869502900000000  0.2500000000000000  0.0585415500000000   0.0164690100000000  0.2500000000000000  0.6277600500000000   0.9835309900000000  0.7500000000000000  0.3722399500000000   0.4835309900000000  0.7500000000000000  0.1277600500000000   0.5164690100000000  0.2500000000000000  0.8722399500000000   0.7935713500000000  0.2500000000000000  0.0861636800000000   0.2064286500000000  0.7500000000000000  0.9138363200000000   0.7064286500000000  0.7500000000000000  0.5861636800000001   0.2935713500000000  0.2500000000000000  0.4138363200000000   0.6391313599999999  0.2500000000000000  0.0927761800000000   0.3608686400000000  0.7500000000000000  0.9072238200000000   0.8608686400000000  0.7500000000000000  0.5927761800000000   0.1391313600000000  0.2500000000000000  0.4072238200000000   0.8654992900000000  0.2500000000000000  0.9256869800000000   0.1345007100000000  0.7500000000000000  0.0743130200000000   0.6345007100000000  0.7500000000000000  0.4256869800000000   0.3654992900000000  0.2500000000000000  0.5743130200000000   0.8832178700000000  0.2500000000000000  0.2336848400000000   0.1167821300000000  0.7500000000000000  0.7663151600000000   0.6167821300000000  0.7500000000000000  0.7336848400000000   0.3832178700000000  0.2500000000000000  0.2663151600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     4     2 0.000 0.000 0.000