# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8ac994f-53e3-478b-9288-ed45a507cf06/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-3m (166) / materials id 23758](https://mdr.nims.go.jp/datasets/1df8af39-5aa2-495c-8955-6f4116ae6ce6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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>  12</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>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 H B Na K   1.0     4.5089155300000003    0.0000000000000000    0.0000000000000000    -2.2544577700000001    3.9048354000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.3204955100000006 H B Na K  24   6   3   3Direct   0.0000000000000000  0.0000000000000000  0.3217486800000000   0.6666666700000000  0.3333333300000000  0.0115846500000000   0.2967216000000000  0.1483608000000000  0.2404410500000000   0.8516392000000000  0.7032784000000001  0.2404410500000000   0.8516392000000000  0.1483608000000000  0.2404410500000000   0.8150274700000000  0.6300549400000000  0.0928922800000000   0.8150274700000000  0.1849725300000000  0.0928922800000000   0.3699450600000000  0.1849725300000000  0.0928922800000000   0.6666666700000000  0.3333333300000000  0.6550820200000000   0.3333333300000000  0.6666666700000000  0.3449179800000000   0.9633882700000000  0.4816941300000000  0.5737743900000001   0.5183058699999998  0.0366117300000000  0.5737743900000001   0.5183058699999998  0.4816941300000000  0.5737743900000001   0.4816941300000000  0.9633882700000000  0.4262256100000000   0.4816941300000000  0.5183058699999998  0.4262256100000000   0.0366117300000000  0.5183058699999998  0.4262256100000000   0.3333333300000000  0.6666666700000000  0.9884153500000000   0.0000000000000000  0.0000000000000000  0.6782513200000000   0.6300549400000000  0.8150274700000000  0.9071077200000000   0.1849725300000000  0.3699450600000000  0.9071077200000000   0.1849725300000000  0.8150274700000000  0.9071077200000000   0.1483608000000000  0.2967216000000000  0.7595589500000000   0.1483608000000000  0.8516392000000000  0.7595589500000000   0.7032784000000001  0.8516392000000000  0.7595589500000000   0.0000000000000000  0.0000000000000000  0.2613123700000000   0.6666666700000000  0.3333333300000000  0.0720209600000000   0.6666666700000000  0.3333333300000000  0.5946457000000001   0.3333333300000000  0.6666666700000000  0.4053543000000000   0.3333333300000000  0.6666666700000000  0.9279790400000000   0.0000000000000000  0.0000000000000000  0.7386876300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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