# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa2966b1-7d45-42f9-8049-61ef361bb594/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 MgInBr3 / Pnma (62) / materials id 29483](https://mdr.nims.go.jp/datasets/40cc3b5c-88c6-4939-a18a-abe00e4ff3e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 = 525.107700     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 Mg Br In   1.0     9.3606693900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9150087999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.1140962299999995 Mg Br In   4  12   4Direct   0.6617962200000000  0.7500000000000000  0.9448402600000000   0.3382037800000000  0.2500000000000000  0.0551597400000000   0.1617962200000000  0.7500000000000000  0.5551597400000000   0.8382037800000000  0.2500000000000000  0.4448402600000000   0.9762827200000000  0.2500000000000000  0.6023325400000000   0.0237172800000000  0.7500000000000000  0.3976674600000000   0.4762827200000000  0.2500000000000000  0.8976674600000000   0.5237172800000001  0.7500000000000000  0.1023325400000000   0.3293432700000000  0.2500000000000000  0.4969391600000000   0.6706567299999999  0.7500000000000000  0.5030608400000001   0.8293432700000000  0.2500000000000000  0.0030608400000000   0.1706567300000000  0.7500000000000000  0.9969391600000000   0.7250993600000000  0.2500000000000000  0.2877372900000000   0.2749006400000000  0.7500000000000000  0.7122627100000001   0.2250993600000000  0.2500000000000000  0.2122627100000000   0.7749006400000000  0.7500000000000000  0.7877372900000000   0.9664228300000000  0.7500000000000000  0.1757378100000000   0.0335771700000000  0.2500000000000000  0.8242621900000000   0.4664228300000000  0.7500000000000000  0.3242621900000000   0.5335771700000000  0.2500000000000000  0.6757378100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     5     1 0.000 0.000 0.000