# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/314cb3bd-d978-450d-9650-ab2ba63fc2c9/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 TmBiO3 / R3c (161) / materials id 754323](https://mdr.nims.go.jp/datasets/cb838a92-e471-4c26-9ffb-d4cd0f68b62e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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/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 Tm Bi O   1.0     5.8990837899999997    0.0000000000000000    0.0000000000000000    -2.9495418899999999    5.1087564199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7952742700000002 Tm Bi O   6   6  18Direct   0.0000000000000000  0.0000000000000000  0.7772341700000001   0.3333333300000000  0.6666666700000000  0.9439008300000000   0.6666666700000000  0.3333333300000000  0.1105675000000000   0.0000000000000000  0.0000000000000000  0.2772341700000000   0.3333333300000000  0.6666666700000000  0.4439008300000000   0.6666666700000000  0.3333333300000000  0.6105674999999999   0.0000000000000000  0.0000000000000000  0.9937158100000000   0.6666666700000000  0.3333333300000000  0.8270491400000000   0.6666666700000000  0.3333333300000000  0.3270491400000000   0.3333333300000000  0.6666666700000000  0.1603824700000000   0.3333333300000000  0.6666666700000000  0.6603824700000001   0.0000000000000000  0.0000000000000000  0.4937158100000000   0.0413628800000000  0.7436922000000000  0.8835466600000000   0.7080295400000001  0.6310040100000001  0.7168800000000000   0.9229744600000001  0.2919704600000000  0.7168800000000000   0.7023293300000000  0.9586371200000000  0.8835466600000000   0.2563078000000000  0.2976706700000000  0.8835466600000000   0.3689959900000000  0.0770255400000000  0.7168800000000000   0.7080295400000001  0.0770255400000000  0.2168800000000000   0.3746962100000000  0.9643373400000000  0.0502133300000000   0.5896411300000000  0.6253037900000000  0.0502133300000000   0.3689959900000000  0.2919704600000000  0.2168800000000000   0.9229744600000001  0.6310040100000001  0.2168800000000000   0.0356626600000000  0.4103588700000000  0.0502133300000000   0.3746962100000000  0.4103588700000000  0.5502133300000001   0.0413628800000000  0.2976706700000000  0.3835466600000000   0.2563078000000000  0.9586371200000000  0.3835466600000000   0.0356626600000000  0.6253037900000000  0.5502133300000001   0.5896411300000000  0.9643373400000000  0.5502133300000001   0.7023293300000000  0.7436922000000000  0.3835466600000000vasp-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     4     4     1 0.000 0.000 0.000