# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5c4f456-f763-4589-b93e-6ce9abf28615/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 RbZn4(BO3)3 / P2/c (13) / materials id 542143](https://mdr.nims.go.jp/datasets/f17bd7c3-8efb-4d44-bb18-3dcdab5836d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</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 Rb Zn B O   1.0     6.9039698999999999    0.0000000000000000    0.0091248100000000     0.0000000000000000    5.0090663900000001    0.0000000000000000    -0.6699398500000000    0.0000000000000000   12.6865896899999999 Rb Zn B O   2   8   6  18Direct   0.0000000000000000  0.7324770000000000  0.7500000000000000   0.0000000000000000  0.2675230000000000  0.2500000000000000   0.5141854000000000  0.6462337899999999  0.8758846000000000   0.4858146000000000  0.6462337899999999  0.6241154000000000   0.4858146000000000  0.3537662100000000  0.1241154000000000   0.5141854000000000  0.3537662100000000  0.3758846000000000   0.7896409300000000  0.1628975900000000  0.9403962700000000   0.2103590700000000  0.1628975900000000  0.5596037300000001   0.2103590700000000  0.8371024100000000  0.0596037300000000   0.7896409300000000  0.8371024100000000  0.4403962700000000   0.5000000000000000  0.1499406600000000  0.7500000000000000   0.5000000000000000  0.8500593400000001  0.2500000000000000   0.8128525900000000  0.3520075800000000  0.5467094699999999   0.1871474100000000  0.3520075800000000  0.9532905300000000   0.1871474100000000  0.6479924200000000  0.4532905300000000   0.8128525900000000  0.6479924200000000  0.0467094700000000   0.5000000000000000  0.8728699500000000  0.7500000000000000   0.5000000000000000  0.1271300500000000  0.2500000000000000   0.7271620700000000  0.7932556400000000  0.9629894000000000   0.2728379300000000  0.7932556400000000  0.5370106000000000   0.2728379300000000  0.2067443600000000  0.0370106000000000   0.7271620700000000  0.2067443600000000  0.4629894000000000   0.5914522900000000  0.2874202700000000  0.8323531500000000   0.4085477100000000  0.2874202700000000  0.6676468500000000   0.4085477100000000  0.7125797300000001  0.1676468500000000   0.5914522900000000  0.7125797300000001  0.3323531500000000   0.7362148100000000  0.6090365900000000  0.5634273599999999   0.2637851900000000  0.6090365900000000  0.9365726400000000   0.2637851900000000  0.3909634100000000  0.4365726400000000   0.7362148100000000  0.3909634100000000  0.0634273600000000   0.9630550900000000  0.2577322300000000  0.6080030599999999   0.0369449100000000  0.2577322300000000  0.8919969400000000   0.0369449100000000  0.7422677700000000  0.3919969400000000   0.9630550900000000  0.7422677700000000  0.1080030600000000vasp-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     3     4     2 0.000 0.000 0.000