# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1594f661-b918-4d1e-8e2c-48ff61bdac70/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 RbTiZnOF5 / Imma (74) / materials id 41837](https://mdr.nims.go.jp/datasets/62457b38-1dc1-41c8-9971-1b7f1ff15551)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</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 F O Rb Ti Zn   1.0     7.2480260100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2123469800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4192265899999992 F O Rb Ti Zn  20   4   4   4   4Direct   0.2167222300000000  0.5586994100000000  0.1217763600000000   0.5000000000000000  0.2500000000000000  0.4231960700000000   0.2167222300000000  0.9413005900000000  0.1217763600000000   0.7832777700000000  0.5586994100000000  0.1217763600000000   0.7167222300000000  0.5586994100000000  0.3782236400000000   0.7832777700000000  0.9413005900000000  0.1217763600000000   0.7167222300000000  0.9413005900000000  0.3782236400000000   0.2832777700000000  0.5586994100000000  0.3782236400000000   0.2832777700000000  0.9413005900000000  0.3782236400000000   0.0000000000000000  0.2500000000000000  0.0768039300000000   0.7167222300000000  0.0586994100000000  0.6217763599999999   0.0000000000000000  0.7500000000000000  0.9231960700000000   0.7167222300000000  0.4413005900000000  0.6217763599999999   0.2832777700000000  0.0586994100000000  0.6217763599999999   0.2167222300000000  0.0586994100000000  0.8782236400000000   0.2832777700000000  0.4413005900000000  0.6217763599999999   0.2167222300000000  0.4413005900000000  0.8782236400000000   0.7832777700000000  0.0586994100000000  0.8782236400000000   0.7832777700000000  0.4413005900000000  0.8782236400000000   0.5000000000000000  0.7500000000000000  0.5768039300000001   0.5000000000000000  0.7500000000000000  0.2145757300000000   0.0000000000000000  0.7500000000000000  0.2854242700000000   0.0000000000000000  0.2500000000000000  0.7145757300000000   0.5000000000000000  0.2500000000000000  0.7854242700000000   0.5000000000000000  0.2500000000000000  0.1158306700000000   0.0000000000000000  0.2500000000000000  0.3841693300000000   0.0000000000000000  0.7500000000000000  0.6158306700000000   0.5000000000000000  0.7500000000000000  0.8841693300000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3     2 0.000 0.000 0.000