# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68ab689b-73bd-4b72-9a16-4d1e7c03d109/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 C(ClF)2 / Fdd2 (43) / materials id 22966](https://mdr.nims.go.jp/datasets/68effad1-7546-474a-ab2c-8803c49e83ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</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 = 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 C F Cl   1.0    10.3577411599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.5943281799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3554976800000000 C F Cl   8  16  16Direct   0.0000000000000000  0.5000000000000000  0.5033517100000000   0.2500000000000000  0.7500000000000000  0.7533517100000000   0.0000000000000000  0.0000000000000000  0.0033517100000000   0.2500000000000000  0.2500000000000000  0.2533517100000000   0.5000000000000000  0.5000000000000000  0.0033517100000000   0.7500000000000000  0.7500000000000000  0.2533517100000000   0.5000000000000000  0.0000000000000000  0.5033517100000000   0.7500000000000000  0.2500000000000000  0.7533517100000000   0.0416315200000000  0.5641103000000001  0.3532178600000000   0.4583684800000000  0.9358897000000000  0.3532178600000000   0.2083684800000000  0.8141103000000001  0.6032178600000000   0.2916315200000000  0.6858896999999999  0.6032178600000000   0.0416315200000000  0.0641103000000000  0.8532178600000000   0.4583684800000000  0.4358897000000000  0.8532178600000000   0.2083684800000000  0.3141103000000000  0.1032178600000000   0.2916315200000000  0.1858897000000000  0.1032178600000000   0.5416315199999999  0.5641103000000001  0.8532178600000000   0.9583684800000000  0.9358897000000000  0.8532178600000000   0.7083684800000001  0.8141103000000001  0.1032178600000000   0.7916315200000000  0.6858896999999999  0.1032178600000000   0.5416315199999999  0.0641103000000000  0.3532178600000000   0.9583684800000000  0.4358897000000000  0.3532178600000000   0.7083684800000001  0.3141103000000000  0.6032178600000000   0.7916315200000000  0.1858897000000000  0.6032178600000000   0.1289967500000000  0.9632629500000000  0.1855062800000000   0.3710032500000000  0.5367370499999999  0.1855062800000000   0.1210032500000000  0.7132629500000001  0.9355062800000000   0.3789967500000000  0.7867370499999999  0.9355062800000000   0.1289967500000000  0.4632629500000000  0.6855062800000000   0.3710032500000000  0.0367370500000000  0.6855062800000000   0.1210032500000000  0.2132629500000000  0.4355062800000000   0.3789967500000000  0.2867370500000000  0.4355062800000000   0.6289967500000000  0.9632629500000000  0.6855062800000000   0.8710032500000000  0.5367370499999999  0.6855062800000000   0.6210032500000000  0.7132629500000001  0.4355062800000000   0.8789967500000000  0.7867370499999999  0.4355062800000000   0.6289967500000000  0.4632629500000000  0.1855062800000000   0.8710032500000000  0.0367370500000000  0.1855062800000000   0.6210032500000000  0.2132629500000000  0.9355062800000000   0.8789967500000000  0.2867370500000000  0.9355062800000000vasp-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     1     4 0.000 0.000 0.000