# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0277ed97-c91c-4dde-9ae5-68f55bd353e3/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 BaH4(ClO)2 / P2_1/c (14) / materials id 690703](https://mdr.nims.go.jp/datasets/9a500bed-7e34-438d-a7ce-d935e8b4b2ef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 Ba H Cl O   1.0     6.7064414399999999    0.0000000000000000   -0.0148589800000000     0.0000000000000000   10.8219505399999996    0.0000000000000000    -6.5845535000000002    0.0000000000000000    6.9708978200000002 Ba H Cl O   4  16   8   8Direct   0.8917908400000000  0.2161515300000000  0.3530474500000000   0.8917908400000000  0.2838484700000000  0.8530474500000000   0.1082091600000000  0.7838484700000000  0.6469525500000000   0.1082091600000000  0.7161515300000000  0.1469525500000000   0.4794838200000000  0.4399982200000000  0.1227014700000000   0.4794838200000000  0.0600017800000000  0.6227014700000000   0.5205161800000000  0.5600017800000000  0.8772985300000000   0.5205161800000000  0.9399982200000000  0.3772985300000000   0.4234546800000000  0.3747543800000000  0.9496388000000000   0.4234546800000000  0.1252456200000000  0.4496388000000000   0.5765453199999999  0.6252456200000001  0.0503612000000000   0.5765453199999999  0.8747543799999999  0.5503612000000000   0.4899538200000000  0.3643380300000000  0.3961379100000000   0.4899538200000000  0.1356619700000000  0.8961379100000000   0.5100461800000000  0.6356619700000000  0.6038620900000000   0.5100461800000000  0.8643380300000000  0.1038620900000000   0.7640863300000000  0.4371356700000000  0.5123168400000000   0.7640863300000000  0.0628643300000000  0.0123168400000000   0.2359136700000000  0.5628643300000000  0.4876831600000000   0.2359136700000000  0.9371356700000000  0.9876831600000000   0.0829265500000000  0.4177402200000000  0.2161588900000000   0.0829265500000000  0.0822597800000000  0.7161588900000000   0.9170734500000000  0.5822597800000000  0.7838411100000000   0.9170734500000000  0.9177402200000000  0.2838411100000000   0.3420116300000000  0.4003385900000000  0.7033299000000000   0.3420116300000000  0.0996614100000000  0.2033299000000000   0.6579883700000000  0.5996614100000000  0.2966701000000000   0.6579883700000000  0.9003385900000000  0.7966701000000000   0.4332367200000000  0.3587742200000000  0.0571266700000000   0.4332367200000000  0.1412257800000000  0.5571266699999999   0.5667632800000000  0.6412257800000001  0.9428733300000000   0.5667632800000000  0.8587742200000000  0.4428733300000000   0.6943136999999999  0.3520147100000000  0.4914919700000000   0.6943136999999999  0.1479852900000000  0.9914919700000000   0.3056863000000000  0.6479852900000000  0.5085080300000000   0.3056863000000000  0.8520147100000000  0.0085080300000000vasp-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     4     2     3 0.000 0.000 0.000