# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85570f4b-602b-49b2-91ec-b2649ec6c783/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 Ba3Tm(BO3)3 / P6_3cm (185) / materials id 14385](https://mdr.nims.go.jp/datasets/0a4fd3c2-8860-41b5-acaa-24bfe03d0857)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 B O Ba Tm   1.0     9.3852061500000001    0.0000000000000000    0.0000000000000000    -4.6926030699999997    8.1278269499999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.3994202400000013 B O Ba Tm  18  54  18   6Direct   0.6598560500000000  0.6598560500000000  0.4193800000000000   0.0000000000000000  0.6598560500000000  0.9193800000000000   0.6598560500000000  0.0000000000000000  0.9193800000000000   0.3401439500000000  0.0000000000000000  0.4193800000000000   0.0000000000000000  0.3401439500000000  0.4193800000000000   0.3401439500000000  0.3401439500000000  0.9193800000000000   0.6672242800000000  0.6672242800000000  0.2475161800000000   0.0000000000000000  0.6672242800000000  0.7475161800000000   0.6672242800000000  0.0000000000000000  0.7475161800000000   0.3327757200000000  0.0000000000000000  0.2475161800000000   0.0000000000000000  0.3327757200000000  0.2475161800000000   0.3327757200000000  0.3327757200000000  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0.3333333300000000  0.9956440100000000   0.0000000000000000  0.0000000000000000  0.5010060100000000   0.0000000000000000  0.0000000000000000  0.0010060100000000vasp-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     2     2     1 0.000 0.000 0.000