# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/10954e11-7d0f-46d8-b601-7b664c3bfa07/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 Rb2Zr3OF12 / R-3m (166) / materials id 17085](https://mdr.nims.go.jp/datasets/2b4a4427-a596-400a-bd76-0ef0845545ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  18</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 O F Rb Zr   1.0     7.7264164700000002    0.0000000000000000    0.0000000000000000    -3.8632082300000001    6.6912729500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   29.8594565000000003 O F Rb Zr   6  72  12  18Direct   0.3333333300000000  0.6666666700000000  0.3789723700000000   0.6666666700000000  0.3333333300000000  0.6210276299999999   0.0000000000000000  0.0000000000000000  0.7123057100000000   0.3333333300000000  0.6666666700000000  0.9543609600000000   0.6666666700000000  0.3333333300000000  0.0456390400000000   0.0000000000000000  0.0000000000000000  0.2876942900000000   0.8879318000000000  0.1120682000000000  0.4052469700000000   0.8879318000000000  0.7758636000000000  0.4052469700000000   0.2241364000000000  0.1120682000000000  0.4052469700000000   0.1120682000000000  0.8879318000000000  0.5947530300000000   0.1120682000000000  0.2241364000000000  0.5947530300000000   0.7758636000000000  0.8879318000000000  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0.8361662200000000  0.1638337800000000  0.0742374600000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5290940000000000   0.6666666700000000  0.3333333300000000  0.4709060000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.8624273400000000   0.3333333300000000  0.6666666700000000  0.8042393300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.1957606700000000   0.0000000000000000  0.0000000000000000  0.1375726600000000   0.3645704100000000  0.1822852000000000  0.6065490900000000   0.8177148000000000  0.1822852000000000  0.6065490900000000   0.8177148000000000  0.6354295900000000  0.6065490900000000   0.1822852000000000  0.3645704100000000  0.3934509100000000   0.1822852000000000  0.8177148000000000  0.3934509100000000   0.6354295900000000  0.8177148000000000  0.3934509100000000   0.0312370800000000  0.5156185400000000  0.9398824200000000   0.4843814600000000  0.5156185400000000  0.9398824200000000   0.4843814600000000  0.9687629200000000  0.9398824200000000   0.8489518700000001  0.6979037400000000  0.7267842400000000   0.8489518700000001  0.1510481300000000  0.7267842400000000   0.3020962600000000  0.1510481300000000  0.7267842400000000   0.6979037400000000  0.8489518700000001  0.2732157600000000   0.1510481300000000  0.8489518700000001  0.2732157600000000   0.1510481300000000  0.3020962600000000  0.2732157600000000   0.5156185400000000  0.0312370800000000  0.0601175800000000   0.5156185400000000  0.4843814600000000  0.0601175800000000   0.9687629200000000  0.4843814600000000  0.0601175800000000vasp-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     1 0.000 0.000 0.000