# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f2cdafa-4cb5-4a0a-aba2-b5e0b3eb3c11/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 Ca7(H6Cl)2 / P-6 (174) / materials id 984055](https://mdr.nims.go.jp/datasets/ffca0d27-8834-45d5-9949-b14aab6b5f30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     6 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  21</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ca H Cl   1.0     9.1370393199999995    0.0000000000000000    0.0000000000000000    -4.5685196599999998    7.9129081699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.6140366700000000 Ca H Cl   7  12   2Direct   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.0777659700000000  0.4396611500000000  0.0000000000000000   0.5603388499999999  0.6381048200000000  0.0000000000000000   0.3618951800000000  0.9222340300000000  0.0000000000000000   0.7823276600000000  0.0514235100000000  0.5000000000000000   0.2690958700000000  0.2176723400000000  0.5000000000000000   0.9485764900000000  0.7309041300000000  0.5000000000000000   0.3905102500000000  0.1762000800000000  0.0000000000000000   0.8237999200000000  0.2143101700000000  0.0000000000000000   0.3016431200000000  0.3915748800000000  0.0000000000000000   0.7856898300000000  0.6094897500000001  0.0000000000000000   0.0899317600000000  0.6983568800000000  0.0000000000000000   0.6084251199999999  0.9100682400000000  0.0000000000000000   0.5623329300000000  0.1178012800000000  0.5000000000000000   0.0570792900000000  0.2845650200000000  0.5000000000000000   0.5554683600000000  0.4376670700000000  0.5000000000000000   0.8821987200000000  0.4445316400000000  0.5000000000000000   0.7154349799999999  0.7725142899999999  0.5000000000000000   0.2274857100000000  0.9429207100000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     5 0.000 0.000 0.000