# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e277e61-27e3-4eb5-a329-334a5fa01558/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 Pb(BrO3)2 / C2/c (15) / materials id 754665](https://mdr.nims.go.jp/datasets/158b7896-b79b-427c-ba58-bcd86bb75591)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Pb Br O   1.0    12.1110913900000003    0.0000000000000000   -0.0144562700000000     0.0000000000000000    7.6887703900000002    0.0000000000000000    -5.2550003399999996    0.0000000000000000    6.3058411100000002 Pb Br O   4   8  24Direct   0.0000000000000000  0.1600013600000000  0.2500000000000000   0.5000000000000000  0.3399986400000000  0.7500000000000000   0.5000000000000000  0.6600013600000000  0.2500000000000000   0.0000000000000000  0.8399986400000000  0.7500000000000000   0.8102742800000000  0.4879288700000000  0.8141370600000000   0.3102742800000000  0.0120711300000000  0.3141370600000000   0.1897257200000000  0.4879288700000000  0.6858629400000000   0.6897257200000000  0.0120711300000000  0.1858629400000000   0.3102742800000000  0.9879288700000000  0.8141370600000000   0.8102742800000000  0.5120711300000000  0.3141370600000000   0.6897257200000000  0.9879288700000000  0.6858629400000000   0.1897257200000000  0.5120711300000000  0.1858629400000000   0.6398220100000001  0.5608771100000001  0.6535067600000000   0.9103806000000000  0.6697532400000000  0.9225247000000000   0.3194832600000000  0.9032795200000000  0.0135939600000000   0.6398220100000001  0.4391228900000000  0.1535067600000000   0.9103806000000000  0.3302467600000000  0.4225247000000000   0.8194832599999999  0.5967204800000000  0.5135939600000000   0.6805167400000001  0.9032795200000000  0.4864060400000000   0.5896194000000000  0.1697532400000000  0.5774753000000000   0.8601779899999999  0.0608771100000000  0.8464932400000000   0.1805167400000000  0.5967204800000000  0.9864060400000000   0.5896194000000000  0.8302467600000000  0.0774753000000000   0.8601779899999999  0.9391228900000000  0.3464932400000000   0.1398220100000000  0.0608771100000000  0.6535067600000000   0.4103806000000000  0.1697532400000000  0.9225247000000000   0.8194832599999999  0.4032795200000000  0.0135939600000000   0.1398220100000000  0.9391228900000000  0.1535067600000000   0.4103806000000000  0.8302467600000000  0.4225247000000000   0.3194832600000000  0.0967204800000000  0.5135939600000000   0.1805167400000000  0.4032795200000000  0.4864060400000000   0.0896194000000000  0.6697532400000000  0.5774753000000000   0.3601779900000000  0.5608771100000001  0.8464932400000000   0.6805167400000001  0.0967204800000000  0.9864060400000000   0.0896194000000000  0.3302467600000000  0.0774753000000000   0.3601779900000000  0.4391228900000000  0.3464932400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3 0.000 0.000 0.000