# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c233322b-6db1-478e-991c-a49c178350f8/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 Na4Al4H10O13 / P-42_1m (113) / materials id 758693](https://mdr.nims.go.jp/datasets/58ac50a3-4070-49f6-854b-829f39362c0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  40</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  52</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Al H O   1.0    10.4178610000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4178610000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3443868099999996 Na Al H O   8   8  20  26Direct   0.6016398800000000  0.8983601200000000  0.0999146000000000   0.6926712600000000  0.1926712600000000  0.8233846499999999   0.8073287400000000  0.6926712600000000  0.1766153500000000   0.8983601200000000  0.3983601200000000  0.9000854000000000   0.1016398800000000  0.6016398800000000  0.9000854000000000   0.1926712600000000  0.3073287400000000  0.1766153500000000   0.3073287400000000  0.8073287400000000  0.8233846499999999   0.3983601200000000  0.1016398800000000  0.0999146000000000   0.5920652600000000  0.6887825900000000  0.6111139400000001   0.6887825900000000  0.4079347400000000  0.3888860600000000   0.8112174100000000  0.9079347400000000  0.6111139400000001   0.9079347400000000  0.1887825900000000  0.3888860600000000   0.0920652600000000  0.8112174100000000  0.3888860600000000   0.1887825900000000  0.0920652600000000  0.6111139400000001   0.3112174100000000  0.5920652600000000  0.3888860600000000   0.4079347400000000  0.3112174100000000  0.6111139400000001   0.5036236800000000  0.6498590100000000  0.0107325400000000   0.5559223200000001  0.9440776800000000  0.6275531000000000   0.5870546999999999  0.1928278000000000  0.3251066700000000   0.6498590100000000  0.4963763200000000  0.9892674600000000   0.6928278000000000  0.0870547000000000  0.3251066700000000   0.8071722000000000  0.5870546999999999  0.6748933300000000   0.8501409900000000  0.9963763200000000  0.0107325400000000   0.9129453000000000  0.6928278000000000  0.6748933300000000   0.9440776800000000  0.4440776800000000  0.3724469000000000   0.9963763200000000  0.1498590100000000  0.9892674600000000   0.0036236800000000  0.8501409900000000  0.9892674600000000   0.0559223200000000  0.5559223200000001  0.3724469000000000   0.0870547000000000  0.3071722000000000  0.6748933300000000   0.1498590100000000  0.0036236800000000  0.0107325400000000   0.1928278000000000  0.4129453000000000  0.6748933300000000   0.3071722000000000  0.9129453000000000  0.3251066700000000   0.3501409900000000  0.5036236800000000  0.9892674600000000   0.4129453000000000  0.8071722000000000  0.3251066700000000   0.4440776800000000  0.0559223200000000  0.6275531000000000   0.4963763200000000  0.3501409900000000  0.0107325400000000   0.5000000000000000  0.0000000000000000  0.7378021100000001   0.5661535900000000  0.3093518400000000  0.5042051400000001   0.5887144700000000  0.6770761000000001  0.9470097700000000   0.6176788000000000  0.1176788000000000  0.2154606800000000   0.6636149900000000  0.8363850100000000  0.5267788500000000   0.6906481600000001  0.5661535900000000  0.4957948600000000   0.6770761000000001  0.4112855300000000  0.0529902300000000   0.8229239000000000  0.9112855300000000  0.9470097700000000   0.8093518399999999  0.0661535900000000  0.5042051400000001   0.8363850100000000  0.3363850100000000  0.4732211500000000   0.8823212000000000  0.6176788000000000  0.7845393200000000   0.9112855300000000  0.1770761000000000  0.0529902300000000   0.9338464100000000  0.8093518399999999  0.4957948600000000   0.0000000000000000  0.5000000000000000  0.2621978900000000   0.0661535900000000  0.1906481600000000  0.4957948600000000   0.0887144700000000  0.8229239000000000  0.0529902300000000   0.1176788000000000  0.3823212000000000  0.7845393200000000   0.1636149900000000  0.6636149900000000  0.4732211500000000   0.1906481600000000  0.9338464100000000  0.5042051400000001   0.1770761000000000  0.0887144700000000  0.9470097700000000   0.3229239000000000  0.5887144700000000  0.0529902300000000   0.3093518400000000  0.4338464100000000  0.4957948600000000   0.3363850100000000  0.1636149900000000  0.5267788500000000   0.3823212000000000  0.8823212000000000  0.2154606800000000   0.4112855300000000  0.3229239000000000  0.9470097700000000   0.4338464100000000  0.6906481600000001  0.5042051400000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4 0.000 0.000 0.000