# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0037ac03-3451-4d9f-bc67-b53991f32b84/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 MnInBr3 / Pnma (62) / materials id 28912](https://mdr.nims.go.jp/datasets/9ea355da-9d82-4a0b-b468-28a7f6fd5ccb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </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 = 350.823200     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 Mn Br In   1.0     8.4927025500000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6833840400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.1152651500000008 Mn Br In   4  12   4Direct   0.6419602500000000  0.7500000000000000  0.9504193900000000   0.3580397500000000  0.2500000000000000  0.0495806100000000   0.1419602500000000  0.7500000000000000  0.5495806100000000   0.8580397500000000  0.2500000000000000  0.4504193900000000   0.9718300100000000  0.2500000000000000  0.5975440800000000   0.0281699900000000  0.7500000000000000  0.4024559200000000   0.4718300100000000  0.2500000000000000  0.9024559200000000   0.5281699900000000  0.7500000000000000  0.0975440800000000   0.3147699200000000  0.2500000000000000  0.5068904599999999   0.6852300800000000  0.7500000000000000  0.4931095400000000   0.8147699200000000  0.2500000000000000  0.9931095400000000   0.1852300800000000  0.7500000000000000  0.0068904600000000   0.7347133600000000  0.2500000000000000  0.3034993200000000   0.2652866400000000  0.7500000000000000  0.6965006800000000   0.2347133600000000  0.2500000000000000  0.1965006800000000   0.7652866400000000  0.7500000000000000  0.8034993200000000   0.9331910400000000  0.7500000000000000  0.1679327500000000   0.0668089600000000  0.2500000000000000  0.8320672500000000   0.4331910400000000  0.7500000000000000  0.3320672500000000   0.5668089599999999  0.2500000000000000  0.6679327500000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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