# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8af1e4f0-52b5-4d71-8af5-ef426a6045d2/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 KNa(BH4)2 / R-3 (148) / materials id 568428](https://mdr.nims.go.jp/datasets/9d503575-6d2b-431e-acbc-824f4719d5b9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  96</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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/POSCAR-unitcell K Na B H   1.0     4.4095197700000002   -0.0000003400000000    0.0000000000000000    -2.2047596100000000    3.8187563099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.6674477299999992 K Na B H   3   3   6  24Direct   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.9232941000000000   0.0000000000000000  0.0000000000000000  0.7433725600000001   0.0000000000000000  0.0000000000000000  0.2566274400000000   0.6666666700000000  0.3333333300000000  0.0767059000000000   0.6666666700000000  0.3333333300000000  0.5899607700000000   0.3333333300000000  0.6666666700000000  0.4100392300000000   0.0000000000000000  0.0000000000000000  0.8003272000000000   0.3041061000000000  0.1537546500000000  0.7245552100000000   0.0292272300000000  0.5129120200000000  0.9421114600000000   0.4870879800000000  0.5163152100000000  0.9421114600000000   0.8462453500000000  0.1503514600000000  0.7245552100000000   0.3333333300000000  0.6666666700000000  0.8663394600000001   0.8496485400000000  0.6958939000000000  0.7245552100000000   0.4836847900000000  0.9707727700000000  0.9421114600000000   0.6666666700000000  0.3333333300000000  0.1336605400000000   0.9707727700000000  0.4870879800000000  0.0578885400000000   0.6958939000000000  0.8462453500000000  0.2754447900000000   0.1537546500000000  0.8496485400000000  0.2754447900000000   0.5129120200000000  0.4836847900000000  0.0578885400000000   0.0000000000000000  0.0000000000000000  0.1996728000000000   0.5163152100000000  0.0292272300000000  0.0578885400000000   0.1503514600000000  0.3041061000000000  0.2754447900000000   0.3333333300000000  0.6666666700000000  0.4669938700000000   0.6374394400000001  0.8204213100000000  0.3912218800000000   0.3625605600000000  0.1795786900000000  0.6087781200000000   0.8204213100000000  0.1829818800000000  0.6087781200000000   0.1795786900000000  0.8170181200000000  0.3912218800000000   0.6666666700000000  0.3333333300000000  0.5330061300000000   0.1829818800000000  0.3625605600000000  0.3912218800000000   0.8170181200000000  0.6374394400000001  0.6087781200000000vasp-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     5     5     1 0.000 0.000 0.000