# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6a410f0-76b2-462a-bfea-c23500b3c2f1/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 ZnH4(BrO)2 / Immm (71) / materials id 643060](https://mdr.nims.go.jp/datasets/9116b270-062d-49c6-b18f-f64473a06f68)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</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 Zn H Br O   1.0     7.5561557700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0395565900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7550654500000000 Zn H Br O   6  24  12  12Direct   0.5000000000000000  0.0000000000000000  0.3497895400000000   0.5000000000000000  0.0000000000000000  0.6502104600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.8497895400000000   0.0000000000000000  0.5000000000000000  0.1502104600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7707024700000000  0.6555897800000000  0.4269224600000000   0.2292975300000000  0.6555897800000000  0.5730775400000000   0.2292975300000000  0.3444102200000000  0.4269224600000000   0.7707024700000000  0.3444102200000000  0.5730775400000000   0.2292975300000000  0.3444102200000000  0.5730775400000000   0.7707024700000000  0.3444102200000000  0.4269224600000000   0.7707024700000000  0.6555897800000000  0.5730775400000000   0.2292975300000000  0.6555897800000000  0.4269224600000000   0.0000000000000000  0.0813346500000000  0.7552382900000000   0.0000000000000000  0.0813346500000000  0.2447617100000000   0.0000000000000000  0.9186653500000000  0.7552382900000000   0.0000000000000000  0.9186653500000000  0.2447617100000000   0.2707024700000000  0.1555897800000000  0.9269224600000000   0.7292975300000000  0.1555897800000000  0.0730775400000000   0.7292975300000000  0.8444102200000000  0.9269224600000000   0.2707024700000000  0.8444102200000000  0.0730775400000000   0.7292975300000000  0.8444102200000000  0.0730775400000000   0.2707024700000000  0.8444102200000000  0.9269224600000000   0.2707024700000000  0.1555897800000000  0.0730775400000000   0.7292975300000000  0.1555897800000000  0.9269224600000000   0.5000000000000000  0.5813346500000001  0.2552382900000000   0.5000000000000000  0.5813346500000001  0.7447617100000000   0.5000000000000000  0.4186653500000000  0.2552382900000000   0.5000000000000000  0.4186653500000000  0.7447617100000000   0.7428646800000001  0.0000000000000000  0.5000000000000000   0.2571353200000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8112774400000000  0.2132363500000000   0.5000000000000000  0.8112774400000000  0.7867636500000000   0.5000000000000000  0.1887225600000000  0.2132363500000000   0.5000000000000000  0.1887225600000000  0.7867636500000000   0.2428646800000000  0.5000000000000000  0.0000000000000000   0.7571353199999999  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3112774400000000  0.7132363500000001   0.0000000000000000  0.3112774400000000  0.2867636500000000   0.0000000000000000  0.6887225600000000  0.7132363500000001   0.0000000000000000  0.6887225600000000  0.2867636500000000   0.6914928400000000  0.6489410200000000  0.5000000000000000   0.3085071600000000  0.6489410200000000  0.5000000000000000   0.3085071600000000  0.3510589800000000  0.5000000000000000   0.6914928400000000  0.3510589800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8066279400000000   0.0000000000000000  0.0000000000000000  0.1933720600000000   0.1914928400000000  0.1489410200000000  0.0000000000000000   0.8085071600000000  0.1489410200000000  0.0000000000000000   0.8085071600000000  0.8510589800000000  0.0000000000000000   0.1914928400000000  0.8510589800000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.3066279400000000   0.5000000000000000  0.5000000000000000  0.6933720600000000vasp-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     2     2 0.000 0.000 0.000