# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5248b1a6-46fb-400c-851e-292910cfea8e/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 ZnB4O7 / Pbca (61) / materials id 12233](https://mdr.nims.go.jp/datasets/a3e06899-1e62-4f13-8348-8e8950487aa5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 B O Zn   1.0     8.1865331500000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6891169000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7571493999999994 B O Zn  32  56   8Direct   0.1584342600000000  0.6395272100000000  0.9636129900000000   0.6584342599999999  0.8604727900000000  0.0363870100000000   0.8415657400000001  0.1395272100000000  0.5363870100000000   0.3415657400000000  0.3604727900000000  0.4636129900000000   0.8415657400000001  0.3604727900000000  0.0363870100000000   0.3415657400000000  0.1395272100000000  0.9636129900000000   0.1584342600000000  0.8604727900000000  0.4636129900000000   0.6584342599999999  0.6395272100000000  0.5363870100000000   0.9656369200000000  0.5867860499999999  0.8309040300000000   0.4656369200000000  0.9132139500000001  0.1690959700000000   0.0343630800000000  0.0867860500000000  0.6690959700000000   0.5343630800000000  0.4132139500000000  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0.2050083500000000   0.8968425100000000  0.4473913100000000  0.7949916500000000   0.6031574900000001  0.5526086900000000  0.2949916500000000   0.1031574900000000  0.9473913100000000  0.7050083500000000   0.9729564400000000  0.9097166000000000  0.8579184800000000   0.4729564400000000  0.5902834000000000  0.1420815200000000   0.0270435600000000  0.4097166000000000  0.6420815200000001   0.5270435600000001  0.0902834000000000  0.3579184800000000   0.0270435600000000  0.0902834000000000  0.1420815200000000   0.5270435600000001  0.4097166000000000  0.8579184800000000   0.9729564400000000  0.5902834000000000  0.3579184800000000   0.4729564400000000  0.9097166000000000  0.6420815200000001   0.8051876800000000  0.8920487400000000  0.9944887100000001   0.3051876800000000  0.6079512600000000  0.0055112900000000   0.1948123200000000  0.3920487400000000  0.5055112899999998   0.6948123200000000  0.1079512600000000  0.4944887100000000   0.1948123200000000  0.1079512600000000  0.0055112900000000   0.6948123200000000  0.3920487400000000  0.9944887100000001   0.8051876800000000  0.6079512600000000  0.4944887100000000   0.3051876800000000  0.8920487400000000  0.5055112899999998   0.0567342600000000  0.7580443200000000  0.9981840800000000   0.5567342600000000  0.7419556800000000  0.0018159200000000   0.9432657400000000  0.2580443200000000  0.5018159200000001   0.4432657400000000  0.2419556800000000  0.4981840800000000   0.9432657400000000  0.2419556800000000  0.0018159200000000   0.4432657400000000  0.2580443200000000  0.9981840800000000   0.0567342600000000  0.7419556800000000  0.4981840800000000   0.5567342600000000  0.7580443200000000  0.5018159200000001   0.6074050600000001  0.6243367399999999  0.8810534200000000   0.1074050600000000  0.8756632600000001  0.1189465800000000   0.3925949400000000  0.1243367400000000  0.6189465800000000   0.8925949399999999  0.3756632600000000  0.3810534200000000   0.3925949400000000  0.3756632600000000  0.1189465800000000   0.8925949399999999  0.1243367400000000  0.8810534200000000   0.6074050600000001  0.8756632600000001  0.3810534200000000   0.1074050600000000  0.6243367399999999  0.6189465800000000vasp-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     1 0.000 0.000 0.000