# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c2595be-f545-45be-b01c-6d016837e0ea/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 Na2Li2Al3Si3ClO12 / P-4 (81) / materials id 43030](https://mdr.nims.go.jp/datasets/93d4c815-0afc-4ec4-b37e-3237df82733f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   4</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Al Cl Li Na O Si   1.0     8.6441774599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6441774599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6521143899999995 Al Cl Li Na O Si   6   2   4   4  24   6Direct   0.9977151900000000  0.2501050500000000  0.7560560000000001   0.0022848100000000  0.7498949500000001  0.7560560000000001   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7498949500000001  0.9977151900000000  0.2439440000000000   0.2501050500000000  0.0022848100000000  0.2439440000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.1959931700000000   0.5000000000000000  0.0000000000000000  0.8040068300000001   0.3127395100000000  0.1880777800000000  0.9373770900000000   0.6872604900000000  0.8119222200000000  0.9373770900000000   0.8119222200000000  0.3127395100000000  0.0626229100000000   0.1880777800000000  0.6872604900000000  0.0626229100000000   0.1583803400000000  0.3406202600000000  0.4103524100000000   0.8416196600000000  0.6593797400000000  0.4103524100000000   0.6593797400000000  0.1583803400000000  0.5896475900000000   0.3406202600000000  0.8416196600000000  0.5896475900000000   0.8435590500000000  0.3550523100000000  0.8392007100000000   0.1564409500000000  0.6449476900000000  0.8392007100000000   0.3546484700000000  0.4135155300000000  0.8867794600000000   0.6453515300000000  0.5864844700000000  0.8867794600000000   0.0871125200000000  0.1331255300000000  0.8967728500000000   0.9128874800000000  0.8668744700000000  0.8967728500000000   0.8668744700000000  0.0871125200000000  0.1032271500000000   0.1331255300000000  0.9128874800000000  0.1032271500000000   0.5864844700000000  0.3546484700000000  0.1132205400000000   0.4135155300000000  0.6453515300000000  0.1132205400000000   0.3550523100000000  0.1564409500000000  0.1607992900000000   0.6449476900000000  0.8435590500000000  0.1607992900000000   0.6253520800000000  0.1355569500000000  0.3224328500000000   0.3746479200000000  0.8644430500000000  0.3224328500000000   0.4235404700000000  0.3533981800000000  0.3835283100000000   0.5764595299999999  0.6466018200000000  0.3835283100000000   0.1375199300000000  0.0755435400000000  0.3950316000000000   0.8624800699999999  0.9244564600000000  0.3950316000000000   0.9244564600000000  0.1375199300000000  0.6049684000000000   0.0755435400000000  0.8624800699999999  0.6049684000000000   0.3533981800000000  0.5764595299999999  0.6164716900000000   0.6466018200000000  0.4235404700000000  0.6164716900000000   0.1355569500000000  0.3746479200000000  0.6775671500000000   0.8644430500000000  0.6253520800000000  0.6775671500000000   0.2500178600000000  0.5020339899999999  0.7555682800000000   0.7499821400000000  0.4979660100000000  0.7555682800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5020339899999999  0.7499821400000000  0.2444317200000000   0.4979660100000000  0.2500178600000000  0.2444317200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     2     2     2 0.000 0.000 0.000