# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c9b898c-19c5-4b79-872b-a6ca28a78d27/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 Al3Bi5Br12 / R-3c (167) / materials id 645282](https://mdr.nims.go.jp/datasets/b1ed62b4-bf4f-43c3-9968-4553685c9440)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  30</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 = 312.390000     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 Al Bi Br   1.0    12.1670760100000006    0.0000000000000000    0.0000000000000000    -6.0835379999999999   10.5369969300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.9170699099999986 Al Bi Br  18  30  72Direct   0.1865035100000000  0.3333333300000000  0.0833333300000000   0.1468298200000000  0.8134964900000000  0.0833333300000000   0.4801631500000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.4801631500000000  0.2500000000000000   0.6666666700000000  0.8531701800000000  0.0833333300000000   0.5198368500000000  0.5198368500000000  0.2500000000000000   0.8531701800000000  0.6666666700000000  0.4166666700000000   0.8134964900000000  0.1468298200000000  0.4166666700000000   0.1468298200000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.8134964900000000  0.5833333300000000   0.3333333300000000  0.1865035100000000  0.4166666700000000   0.1865035100000000  0.8531701800000000  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0.6766310500000000  0.4775753000000000   0.7839752400000000  0.9443113300000000  0.4056524900000000   0.2608387500000000  0.3432977200000000  0.6442419600000000   0.5941720800000000  0.5842076899999999  0.8109086300000000   0.2776446700000000  0.4506419100000000  0.7610141699999999   0.9175410200000000  0.6567022800000000  0.8557580400000000   0.7223553300000001  0.1729972500000000  0.7389858300000001   0.3432977200000000  0.2608387500000000  0.8557580400000000   0.8270027500000000  0.5493580900000000  0.7389858300000001   0.5063305800000000  0.1173085700000000  0.9276808400000001   0.7491256500000000  0.0724945900000000  0.9775753000000000   0.9900356200000000  0.4058279200000000  0.8109086300000000   0.8826914299999999  0.3890220000000000  0.9276808400000001   0.3233689500000000  0.2508743500000000  0.9775753000000000   0.4058279200000000  0.9900356200000000  0.6890913700000000   0.1603360800000000  0.9443113300000000  0.9056524900000000   0.5493580900000000  0.8270027500000000  0.7610141699999999   0.0099643800000000  0.4157923100000000  0.6890913700000000   0.0556886700000000  0.2160247600000000  0.9056524900000000   0.6109780000000000  0.4936694200000000  0.9276808400000001   0.5842076899999999  0.5941720800000000  0.6890913700000000   0.1729972500000000  0.7223553300000001  0.7610141699999999   0.7839752400000000  0.8396639200000000  0.9056524900000000   0.7391612500000000  0.0824589800000000  0.8557580400000000   0.4157923100000000  0.0099643800000000  0.8109086300000000   0.4506419100000000  0.2776446700000000  0.7389858300000001   0.9275054100000000  0.6766310500000000  0.9775753000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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