# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed6143f0-e607-4475-92a2-5a2305084245/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 P3BrCl14 / I4 (79) / materials id 29033](https://mdr.nims.go.jp/datasets/916571a6-a503-44c7-a397-dde2b41fb6fa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c> 112</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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/POSCAR-unitcell P Cl Br   1.0     8.8218356399999998    0.0000000700000000    0.0000000000000000    -0.0000000700000000    8.8218356399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9709212399999991 P Cl Br   6  28   2Direct   0.0000000000000000  0.5000000000000000  0.2480688100000000   0.0000000000000000  0.0000000000000000  0.4980752800000000   0.5000000000000000  0.0000000000000000  0.2480688100000000   0.5000000000000000  0.0000000000000000  0.7480688099999999   0.5000000000000000  0.5000000000000000  0.9980752800000000   0.0000000000000000  0.5000000000000000  0.7480688099999999   0.0000000000000000  0.0000000000000000  0.3194756900000000   0.1780959100000000  0.4607937900000000  0.3420338900000000   0.5392062100000000  0.1780959100000000  0.3420338900000000   0.4607937900000000  0.8219040900000000  0.3420338900000000   0.8219040900000000  0.5392062100000000  0.3420338900000000   0.0392092400000000  0.6780944200000000  0.1541012500000000   0.3219055800000000  0.0392092400000000  0.1541012500000000   0.6780944200000000  0.9607907600000000  0.1541012500000000   0.9607907600000000  0.3219055800000000  0.1541012500000000   0.8918270800000000  0.2189109100000000  0.4980772500000000   0.2810890900000000  0.3918270800000000  0.9980772500000000   0.2189109100000000  0.1081729200000000  0.4980772500000000   0.6081729200000000  0.2810890900000000  0.9980772500000000   0.0000000000000000  0.0000000000000000  0.6766801099999999   0.5000000000000000  0.5000000000000000  0.8194756900000000   0.6780959100000000  0.9607937900000000  0.8420338900000000   0.0392062100000000  0.6780959100000000  0.8420338900000000   0.9607937900000000  0.3219040900000000  0.8420338900000000   0.3219040900000000  0.0392062100000000  0.8420338900000000   0.5392092399999999  0.1780944200000000  0.6541012500000001   0.8219055800000000  0.5392092399999999  0.6541012500000001   0.1780944200000000  0.4607907600000000  0.6541012500000001   0.4607907600000000  0.8219055800000000  0.6541012500000001   0.3918270800000000  0.7189109100000000  0.9980772500000000   0.7810890900000000  0.8918270800000000  0.4980772500000000   0.7189109100000000  0.6081729200000000  0.9980772500000000   0.1081729200000000  0.7810890900000000  0.4980772500000000   0.5000000000000000  0.5000000000000000  0.1766801100000000   0.0000000000000000  0.0000000000000000  0.9980817900000000   0.5000000000000000  0.5000000000000000  0.4980817900000000vasp-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     2 0.000 0.000 0.000