# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1c3dfe3b-ad3a-452f-864c-a315f326a609/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 ZrTe2Br5 / C2/m (12) / materials id 28671](https://mdr.nims.go.jp/datasets/f246855f-7fce-4db9-add5-21db2f85da81)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.867400     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 Br Zr Te   1.0    13.4470050299999997    0.0000000000000000   -0.4284652400000000     0.0000000000000000   11.1527396099999994    0.0000000000000000    -6.0365891100000004    0.0000000000000000    7.4179801999999997 Br Zr Te  20   4   8Direct   0.1790829900000000  0.6681073399999999  0.0970444300000000   0.3209170100000000  0.1681073400000000  0.9029555700000000   0.3209170100000000  0.8318926600000001  0.9029555700000000   0.1790829900000000  0.3318926600000000  0.0970444300000000   0.9078977400000000  0.8329941100000000  0.6604812900000000   0.0921022600000000  0.8329941100000000  0.3395187100000000   0.6633645400000000  0.5000000000000000  0.0847722100000000   0.8366354600000000  0.0000000000000000  0.9152277900000000   0.4078977400000000  0.6670058900000000  0.6604812900000000   0.5921022600000000  0.6670058900000000  0.3395187100000000   0.6790829899999999  0.1681073400000000  0.0970444300000000   0.8209170100000001  0.6681073399999999  0.9029555700000000   0.8209170100000001  0.3318926600000000  0.9029555700000000   0.6790829899999999  0.8318926600000001  0.0970444300000000   0.4078977400000000  0.3329941100000000  0.6604812900000000   0.5921022600000000  0.3329941100000000  0.3395187100000000   0.1633645400000000  0.0000000000000000  0.0847722100000000   0.3366354600000000  0.5000000000000000  0.9152277900000000   0.9078977400000000  0.1670058900000000  0.6604812900000000   0.0921022600000000  0.1670058900000000  0.3395187100000000   0.0000000000000000  0.1869578000000000  0.0000000000000000   0.0000000000000000  0.8130421999999999  0.0000000000000000   0.5000000000000000  0.6869578000000001  0.0000000000000000   0.5000000000000000  0.3130422000000000  0.0000000000000000   0.0000000000000000  0.6703791000000000  0.5000000000000000   0.5000000000000000  0.8296209000000000  0.5000000000000000   0.4353162400000000  0.0000000000000000  0.6316789800000000   0.0646837600000000  0.5000000000000000  0.3683210200000000   0.5000000000000000  0.1703791000000000  0.5000000000000000   0.0000000000000000  0.3296209000000000  0.5000000000000000   0.9353162400000000  0.5000000000000000  0.6316789800000000   0.5646837600000000  0.0000000000000000  0.3683210200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.867400     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     3 0.000 0.000 0.000