# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3689b243-8752-4381-935e-a6fb2bbff0de/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 NaCa2Al4H8C4ClO20 / P4/nmm (129) / materials id 698491](https://mdr.nims.go.jp/datasets/46cfbd3d-a235-4238-b722-16856bb672ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Ca Al H C Cl O   1.0    11.2220856599999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2220856599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4970413899999997 Na Ca Al H C Cl O   2   4   8  16   8   2  40Direct   0.0000000000000000  0.5000000000000000  0.0734509000000000   0.5000000000000000  0.0000000000000000  0.9265491000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.3453010600000000  0.6546989400000001  0.5000000000000000   0.6546989400000001  0.6546989400000001  0.5000000000000000   0.3453010600000000  0.3453010600000000  0.5000000000000000   0.6546989400000001  0.3453010600000000  0.5000000000000000   0.1546989400000000  0.8453010599999999  0.5000000000000000   0.8453010599999999  0.8453010599999999  0.5000000000000000   0.1546989400000000  0.1546989400000000  0.5000000000000000   0.8453010599999999  0.1546989400000000  0.5000000000000000   0.6973938300000000  0.5000000000000000  0.2607426100000000   0.3026061700000000  0.5000000000000000  0.2607426100000000   0.0000000000000000  0.1973938300000000  0.2607426100000000   0.0000000000000000  0.8026061700000000  0.2607426100000000   0.8026061700000000  0.0000000000000000  0.7392573900000000   0.1973938300000000  0.0000000000000000  0.7392573900000000   0.5000000000000000  0.3026061700000000  0.7392573900000000   0.5000000000000000  0.6973938300000000  0.7392573900000000   0.1281450900000000  0.6281450900000001  0.4139257100000000   0.8718549100000000  0.6281450900000001  0.4139257100000000   0.1281450900000000  0.3718549100000000  0.4139257100000000   0.8718549100000000  0.3718549100000000  0.4139257100000000   0.3718549100000000  0.8718549100000000  0.5860742900000000   0.6281450900000001  0.8718549100000000  0.5860742900000000   0.3718549100000000  0.1281450900000000  0.5860742900000000   0.6281450900000001  0.1281450900000000  0.5860742900000000   0.2630604900000000  0.5000000000000000  0.8476165800000000   0.7369395100000000  0.5000000000000000  0.8476165800000000   0.0000000000000000  0.7630604900000000  0.8476165800000000   0.0000000000000000  0.2369395100000000  0.8476165800000000   0.2369395100000000  0.0000000000000000  0.1523834200000000   0.7630604900000000  0.0000000000000000  0.1523834200000000   0.5000000000000000  0.7369395100000000  0.1523834200000000   0.5000000000000000  0.2630604900000000  0.1523834200000000   0.0000000000000000  0.5000000000000000  0.5032522100000000   0.5000000000000000  0.0000000000000000  0.4967477900000000   0.6577372699999999  0.5000000000000000  0.3969557200000000   0.3422627300000000  0.5000000000000000  0.3969557200000000   0.0000000000000000  0.1577372700000000  0.3969557200000000   0.0000000000000000  0.8422627300000000  0.3969557200000000   0.8422627300000000  0.0000000000000000  0.6030442800000000   0.1577372700000000  0.0000000000000000  0.6030442800000000   0.5000000000000000  0.3422627300000000  0.6030442800000000   0.5000000000000000  0.6577372699999999  0.6030442800000000   0.1896147500000000  0.6896147500000001  0.3883422500000000   0.8103852499999999  0.6896147500000001  0.3883422500000000   0.1896147500000000  0.3103852500000000  0.3883422500000000   0.8103852499999999  0.3103852500000000  0.3883422500000000   0.3103852500000000  0.8103852499999999  0.6116577500000000   0.6896147500000001  0.8103852499999999  0.6116577500000000   0.3103852500000000  0.1896147500000000  0.6116577500000000   0.6896147500000001  0.1896147500000000  0.6116577500000000   0.3994319800000000  0.7126345700000001  0.2389039000000000   0.6005680200000000  0.7126345700000001  0.2389039000000000   0.3994319800000000  0.2873654300000000  0.2389039000000000   0.6005680200000000  0.2873654300000000  0.2389039000000000   0.2126345700000000  0.8994319800000000  0.2389039000000000   0.7873654300000000  0.8994319800000000  0.2389039000000000   0.2126345700000000  0.1005680200000000  0.2389039000000000   0.7873654300000000  0.1005680200000000  0.2389039000000000   0.1005680200000000  0.7873654300000000  0.7610961000000001   0.8994319800000000  0.7873654300000000  0.7610961000000001   0.1005680200000000  0.2126345700000000  0.7610961000000001   0.8994319800000000  0.2126345700000000  0.7610961000000001   0.2873654300000000  0.6005680200000000  0.7610961000000001   0.7126345700000001  0.6005680200000000  0.7610961000000001   0.2873654300000000  0.3994319800000000  0.7610961000000001   0.7126345700000001  0.3994319800000000  0.7610961000000001   0.2148449800000000  0.5000000000000000  0.0267656300000000   0.7851550200000000  0.5000000000000000  0.0267656300000000   0.0000000000000000  0.7148449800000001  0.0267656300000000   0.0000000000000000  0.2851550200000000  0.0267656300000000   0.2851550200000000  0.0000000000000000  0.9732343700000000   0.7148449800000001  0.0000000000000000  0.9732343700000000   0.5000000000000000  0.7851550200000000  0.9732343700000000   0.5000000000000000  0.2148449800000000  0.9732343700000000vasp-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     3 0.000 0.000 0.000