# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08045c46-bb02-4cd5-8121-b7cf619cdc71/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 InTeBr / P2_1/c (14) / materials id 29236](https://mdr.nims.go.jp/datasets/94f04141-b861-4044-9de3-a7dd8024bec7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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 = 310.974300     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 = 310.974300     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 In Te Br   1.0     7.3250651400000004    0.0000000000000000   -0.1257925600000000     0.0000000000000000    7.5081308099999999    0.0000000000000000    -3.7981781699999999    0.0000000000000000    7.4920290500000002 In Te Br   4   4   4Direct   0.0222806200000000  0.2955708600000000  0.8861130699999999   0.9777193800000000  0.7955708600000000  0.6138869300000001   0.9777193800000000  0.7044291400000000  0.1138869300000000   0.0222806200000000  0.2044291400000000  0.3861130700000000   0.7767241700000000  0.1284137900000000  0.5580002900000001   0.2232758300000000  0.6284137900000000  0.9419997100000000   0.2232758300000000  0.8715862100000000  0.4419997100000000   0.7767241700000000  0.3715862100000000  0.0580002900000000   0.3183507800000000  0.0912332500000000  0.0884769800000000   0.6816492199999999  0.5912332499999999  0.4115230200000000   0.6816492199999999  0.9087667500000000  0.9115230200000000   0.3183507800000000  0.4087667500000000  0.5884769800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     3     3     3 0.000 0.000 0.000