# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db83c152-40ac-4934-884c-0fb5b4b57da4/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 NaAlH2CO5 / Imma (74) / materials id 644506](https://mdr.nims.go.jp/datasets/79380390-1453-41b9-adc6-30bc2bedde63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  40</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 C O   1.0     6.7421174099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5929326000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2673248600000004 Na Al H C O   4   4   8   4  20Direct   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8044941600000000  0.7500000000000000  0.0312215600000000   0.8044941600000000  0.2500000000000000  0.9687784400000000   0.1955058400000000  0.2500000000000000  0.9687784400000000   0.1955058400000000  0.7500000000000000  0.0312215600000000   0.3044941600000000  0.2500000000000000  0.5312215600000000   0.3044941600000000  0.7500000000000000  0.4687784400000000   0.6955058400000000  0.7500000000000000  0.4687784400000000   0.6955058400000000  0.2500000000000000  0.5312215600000000   0.5000000000000000  0.7500000000000000  0.2520451800000000   0.5000000000000000  0.2500000000000000  0.7479548200000000   0.0000000000000000  0.2500000000000000  0.7520451800000000   0.0000000000000000  0.7500000000000000  0.2479548200000000   0.5000000000000000  0.7500000000000000  0.3758585200000000   0.5000000000000000  0.2500000000000000  0.6241414800000000   0.5000000000000000  0.9523117000000000  0.1884117400000000   0.5000000000000000  0.0476883000000000  0.8115882600000000   0.5000000000000000  0.4523117000000000  0.8115882600000000   0.5000000000000000  0.5476883000000000  0.1884117400000000   0.6824106900000000  0.7500000000000000  0.9751886600000000   0.6824106900000000  0.2500000000000000  0.0248113400000000   0.3175893100000000  0.2500000000000000  0.0248113400000000   0.3175893100000000  0.7500000000000000  0.9751886600000000   0.0000000000000000  0.2500000000000000  0.8758585200000000   0.0000000000000000  0.7500000000000000  0.1241414800000000   0.0000000000000000  0.4523117000000000  0.6884117400000000   0.0000000000000000  0.5476883000000000  0.3115882600000000   0.0000000000000000  0.9523117000000000  0.3115882600000000   0.0000000000000000  0.0476883000000000  0.6884117400000000   0.1824106900000000  0.2500000000000000  0.4751886600000000   0.1824106900000000  0.7500000000000000  0.5248113400000001   0.8175893100000000  0.7500000000000000  0.5248113400000001   0.8175893100000000  0.2500000000000000  0.4751886600000000vasp-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     3     4     2 0.000 0.000 0.000