# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/180702e6-1a3b-436e-a51f-29cd3be26f48/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 Rb2Hf3OF12 / R-3m (166) / materials id 17256](https://mdr.nims.go.jp/datasets/74b22f58-6feb-40f3-b86f-d44c9fff00e5)

## 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>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 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 O F Rb Hf   1.0     7.6532013399999999    0.0000000000000000    0.0000000000000000    -3.8266006699999999    6.6278667699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   29.8103773399999987 O F Rb Hf   6  72  12  18Direct   0.0000000000000000  0.0000000000000000  0.2880338800000000   0.6666666700000000  0.3333333300000000  0.0452994600000000   0.6666666700000000  0.3333333300000000  0.6213672100000001   0.3333333300000000  0.6666666700000000  0.3786327900000000   0.3333333300000000  0.6666666700000000  0.9547005400000000   0.0000000000000000  0.0000000000000000  0.7119661200000000   0.4452615600000000  0.5547384399999999  0.2623035200000000   0.1094768800000000  0.5547384399999999  0.2623035200000000   0.4452615600000000  0.8905231200000000  0.2623035200000000   0.2214051100000000  0.7785948900000000  0.0710298200000000   0.5571897800000001  0.7785948900000000  0.0710298200000000   0.2214051100000000  0.4428102200000000  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0.8489585900000001  0.2737525600000000   0.1510414100000000  0.8489585900000001  0.2737525600000000   0.1510414100000000  0.3020828100000000  0.2737525600000000   0.1822919200000000  0.3645838500000000  0.3929141100000000   0.1822919200000000  0.8177080800000001  0.3929141100000000   0.6354161500000000  0.8177080800000001  0.3929141100000000   0.3645838500000000  0.1822919200000000  0.6070858900000000   0.8177080800000001  0.1822919200000000  0.6070858900000000   0.8177080800000001  0.6354161500000000  0.6070858900000000   0.8489585900000001  0.6979171900000001  0.7262474400000001   0.8489585900000001  0.1510414100000000  0.7262474400000001   0.3020828100000000  0.1510414100000000  0.7262474400000001   0.0312505200000000  0.5156252500000000  0.9404192200000000   0.4843747500000000  0.5156252500000000  0.9404192200000000   0.4843747500000000  0.9687494800000001  0.9404192200000000vasp-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