# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5bc3a718-3e7a-49f9-914e-b1b1bac72295/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 CaH2CClO3 / C2/m (12) / materials id 644418](https://mdr.nims.go.jp/datasets/683b92c8-2916-4d68-ab60-59cc7e14bc7e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 Ca H C Cl O   1.0     9.7643900099999996    0.0000000000000000    0.0563088600000000     0.0000000000000000    7.2489754800000004    0.0000000000000000    -4.5801039599999998    0.0000000000000000    5.1800205200000002 Ca H C Cl O   4   8   4   4  12Direct   0.3654575300000000  0.5000000000000000  0.6177971200000000   0.1345424700000000  0.0000000000000000  0.3822028800000000   0.8654575300000000  0.0000000000000000  0.6177971200000000   0.6345424700000000  0.5000000000000000  0.3822028800000000   0.0936822100000000  0.7216156400000000  0.0328141200000000   0.4063177900000000  0.2216156400000000  0.9671858800000001   0.4063177900000000  0.7783843600000000  0.9671858800000001   0.0936822100000000  0.2783843600000000  0.0328141200000000   0.5936822100000000  0.2216156400000000  0.0328141200000000   0.9063177900000000  0.7216156400000000  0.9671858800000001   0.9063177900000000  0.2783843600000000  0.9671858800000001   0.5936822100000000  0.7783843600000000  0.0328141200000000   0.5000000000000000  0.8933800700000000  0.5000000000000000   0.0000000000000000  0.6066199299999999  0.5000000000000000   0.0000000000000000  0.3933800700000000  0.5000000000000000   0.5000000000000000  0.1066199300000000  0.5000000000000000   0.2385815800000000  0.0000000000000000  0.8801021900000000   0.2614184200000000  0.5000000000000000  0.1198978100000000   0.7385815800000000  0.5000000000000000  0.8801021900000000   0.7614184200000000  0.0000000000000000  0.1198978100000000   0.6125156400000000  0.8153392699999999  0.4931056600000000   0.3874843600000000  0.8153392699999999  0.5068943400000000   0.8874843600000000  0.6846607300000001  0.5068943400000000   0.1125156400000000  0.6846607300000001  0.4931056600000000   0.5000000000000000  0.3074216900000000  0.0000000000000000   0.5000000000000000  0.6925783100000000  0.0000000000000000   0.1125156400000000  0.3153392700000000  0.4931056600000000   0.8874843600000000  0.3153392700000000  0.5068943400000000   0.3874843600000000  0.1846607300000000  0.5068943400000000   0.6125156400000000  0.1846607300000000  0.4931056600000000   0.0000000000000000  0.8074216900000000  0.0000000000000000   0.0000000000000000  0.1925783100000000  0.0000000000000000vasp-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     3     4 0.000 0.000 0.000