# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d6e4c2d-8add-42e1-8334-7bccd480560c/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 Rb3TmO3 / P2_1/c (14) / materials id 752406](https://mdr.nims.go.jp/datasets/61af82e4-6e6d-46f1-bfd8-16c230ca2a3b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb Tm O   1.0     7.7125525100000001    0.0000000000000000    0.0254694700000000     0.0000000000000000    7.2882520900000003    0.0000000000000000    -0.8036612500000000    0.0000000000000000   11.6210753199999992 Rb Tm O  12   4  12Direct   0.6432025299999999  0.6612370400000001  0.0775803300000000   0.0676491600000000  0.3753669500000000  0.1589267700000000   0.6225467700000000  0.1925871900000000  0.1900178500000000   0.3774532300000000  0.6925871900000000  0.3099821500000000   0.9323508400000000  0.8753669500000000  0.3410732300000000   0.3567974700000000  0.1612370400000000  0.4224196700000000   0.6432025299999999  0.8387629599999999  0.5775803300000000   0.0676491600000000  0.1246330500000000  0.6589267700000000   0.6225467700000000  0.3074128100000000  0.6900178500000000   0.3774532300000000  0.8074128100000000  0.8099821500000000   0.9323508400000000  0.6246330500000000  0.8410732300000000   0.3567974700000000  0.3387629600000000  0.9224196700000000   0.1581727000000000  0.9095229200000000  0.0698147600000000   0.8418273000000001  0.4095229200000000  0.4301852400000000   0.1581727000000000  0.5904770800000000  0.5698147600000000   0.8418273000000001  0.0904770800000000  0.9301852400000000   0.2545293200000000  0.6459083500000000  0.0499602400000000   0.8854915900000000  0.9501607800000000  0.0908565100000000   0.2983265500000000  0.0518093500000000  0.1971910000000000   0.7016734499999999  0.5518093500000000  0.3028090000000000   0.1145084100000000  0.4501607800000000  0.4091434900000000   0.7454706799999999  0.1459083500000000  0.4500397600000000   0.2545293200000000  0.8540916500000000  0.5499602400000000   0.8854915900000000  0.5498392200000000  0.5908565100000001   0.2983265500000000  0.4481906500000000  0.6971910000000000   0.7016734499999999  0.9481906500000000  0.8028090000000000   0.1145084100000000  0.0498392200000000  0.9091434899999999   0.7454706799999999  0.3540916500000000  0.9500397600000000vasp-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