# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5767fcea-4efd-4b5c-bab7-8d9dfeef53fb/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 K2LiAlH6 / R-3m (166) / materials id 23774](https://mdr.nims.go.jp/datasets/0c8e468f-241e-4339-9042-1ee6796a1b30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 = 648.744200     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 Li Al K   1.0     5.5572838200000003    0.0000000000000000    0.0000000000000000    -2.7786419000000002    4.8127489600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.0838577200000010 H Li Al K  36   6   6  12Direct   0.1522270600000000  0.3044541200000000  0.0375399900000000   0.1522270600000000  0.8477729400000000  0.0375399900000000   0.6955458800000001  0.8477729400000000  0.0375399900000000   0.9711207900000000  0.4855603900000000  0.2957933400000000   0.5144396099999999  0.0288792100000000  0.2957933400000000   0.5144396099999999  0.4855603900000000  0.2957933400000000   0.1878691800000000  0.3757383600000000  0.2063478900000000   0.1878691800000000  0.8121308200000000  0.2063478900000000   0.4787974800000000  0.5212025200000000  0.1269854400000000   0.4787974800000000  0.9575949700000000  0.1269854400000000   0.0424050300000000  0.5212025200000000  0.1269854400000000   0.6242616400000001  0.8121308200000000  0.2063478900000000   0.8188937300000000  0.6377874500000000  0.3708733300000000   0.8188937300000000  0.1811062700000000  0.3708733300000000   0.3622125500000000  0.1811062700000000  0.3708733300000000   0.6377874500000000  0.8188937300000000  0.6291266700000000   0.1811062700000000  0.3622125500000000  0.6291266700000000   0.1811062700000000  0.8188937300000000  0.6291266700000000   0.8545358500000000  0.7090717000000000  0.5396812300000000   0.8545358500000000  0.1454641500000000  0.5396812300000000   0.1454641500000000  0.8545358500000000  0.4603187700000000   0.1454641500000000  0.2909283000000000  0.4603187700000000   0.7090717000000000  0.8545358500000000  0.4603187700000000   0.2909283000000000  0.1454641500000000  0.5396812300000000   0.4855603900000000  0.9711207900000000  0.7042066600000000   0.4855603900000000  0.5144396099999999  0.7042066600000000   0.0288792100000000  0.5144396099999999  0.7042066600000000   0.3044541200000000  0.1522270600000000  0.9624600100000000   0.8477729400000000  0.6955458800000001  0.9624600100000000   0.8477729400000000  0.1522270600000000  0.9624600100000000   0.5212025200000000  0.0424050300000000  0.8730145600000000   0.5212025200000000  0.4787974800000000  0.8730145600000000   0.8121308200000000  0.1878691800000000  0.7936521100000000   0.8121308200000000  0.6242616400000001  0.7936521100000000   0.3757383600000000  0.1878691800000000  0.7936521100000000   0.9575949700000000  0.4787974800000000  0.8730145600000000   0.3333333300000000  0.6666666700000000  0.0744185400000000   0.3333333300000000  0.6666666700000000  0.2589147900000000   0.0000000000000000  0.0000000000000000  0.4077518700000000   0.0000000000000000  0.0000000000000000  0.5922481300000000   0.6666666700000000  0.3333333300000000  0.7410852100000000   0.6666666700000000  0.3333333300000000  0.9255814600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.1269214200000000   0.6666666700000000  0.3333333300000000  0.2064119200000000   0.0000000000000000  0.0000000000000000  0.2867608300000000   0.6666666700000000  0.3333333300000000  0.0465725100000000   0.6666666700000000  0.3333333300000000  0.4602547500000000   0.3333333300000000  0.6666666700000000  0.5397452500000000   0.6666666700000000  0.3333333300000000  0.6200941600000001   0.3333333300000000  0.6666666700000000  0.3799058400000000   0.3333333300000000  0.6666666700000000  0.7935880800000000   0.0000000000000000  0.0000000000000000  0.8730785800000000   0.3333333300000000  0.6666666700000000  0.9534274900000000   0.0000000000000000  0.0000000000000000  0.7132391700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4     1 0.000 0.000 0.000