# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4bd9e3bd-73ea-4371-bd99-4df6ae4a34f3/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 Bi20(PtBr12)3 / C2/m (12) / materials id 568819](https://mdr.nims.go.jp/datasets/7c392408-e280-498b-8858-45332596bf36)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   6</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 299.367900     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 Bi Pt Br   1.0    16.2250037800000015    0.0000000000000000    0.2788964800000000     0.0000000000000000   14.8935276200000004    0.0000000000000000    -6.4570232900000004    0.0000000000000000   16.4306517899999989 Bi Pt Br  40   6  72Direct   0.0930582600000000  0.3672220500000000  0.2306744500000000   0.9157532700000000  0.8679951299999999  0.8928100200000000   0.9069417399999999  0.6327779499999999  0.7693255500000000   0.1607267400000000  0.5000000000000000  0.8309446500000000   0.0930582600000000  0.6327779499999999  0.2306744500000000   0.6914517700000000  0.5000000000000000  0.7230115699999999   0.3085482300000000  0.5000000000000000  0.2769884300000000   0.0842467300000000  0.8679951299999999  0.1071899800000000   0.2636680500000000  0.6287766800000000  0.4459655400000000   0.9528797200000000  0.5000000000000000  0.5940692700000000   0.9157532700000000  0.1320048700000000  0.8928100200000000   0.8392732600000000  0.5000000000000000  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0.1814301000000000   0.6690047500000000  0.2755037600000000  0.3340840400000000   0.5747044100000001  0.1353650200000000  0.7207248500000000   0.2837685400000000  0.8625742300000000  0.8479775800000000   0.5000000000000000  0.7740317000000000  0.0000000000000000   0.3782915700000000  0.1379229500000000  0.4846109600000000   0.3309952500000000  0.2755037600000000  0.6659159600000000   0.2412553800000000  0.1358236800000000  0.0517287600000000   0.6690047500000000  0.7244962400000000  0.3340840400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 299.367900     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     1     1     1 0.000 0.000 0.000