# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a73e99a2-b023-44f3-a50f-2f2f1cc63615/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 NdTe2BrO5 / I4/mmm (139) / materials id 557410](https://mdr.nims.go.jp/datasets/e0f66cd9-2c7d-4aee-a406-92ab7b7737c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  80</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 Nd Te Br O   1.0     5.3771038600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3771038600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4983428299999986 Nd Te Br O   4   8   4  20Direct   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.6258755400000000   0.0000000000000000  0.0000000000000000  0.6037603100000000   0.5000000000000000  0.5000000000000000  0.3741244600000000   0.0000000000000000  0.0000000000000000  0.3962396900000000   0.0000000000000000  0.0000000000000000  0.1258755400000000   0.5000000000000000  0.5000000000000000  0.1037603100000000   0.0000000000000000  0.0000000000000000  0.8741244600000000   0.5000000000000000  0.5000000000000000  0.8962396900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7665130200000000  0.2334869800000000  0.6568975900000000   0.2334869800000000  0.2334869800000000  0.6568975900000000   0.7665130200000000  0.7665130200000000  0.3431024100000000   0.5000000000000000  0.5000000000000000  0.7308761200000000   0.7665130200000000  0.7665130200000000  0.6568975900000000   0.5000000000000000  0.5000000000000000  0.2691238800000000   0.2334869800000000  0.7665130200000000  0.3431024100000000   0.2334869800000000  0.2334869800000000  0.3431024100000000   0.7665130200000000  0.2334869800000000  0.3431024100000000   0.2334869800000000  0.7665130200000000  0.6568975900000000   0.2665130200000000  0.7334869800000000  0.1568975900000000   0.7334869800000000  0.7334869800000000  0.1568975900000000   0.2665130200000000  0.2665130200000000  0.8431024100000000   0.0000000000000000  0.0000000000000000  0.2308761200000000   0.2665130200000000  0.2665130200000000  0.1568975900000000   0.0000000000000000  0.0000000000000000  0.7691238800000000   0.7334869800000000  0.2665130200000000  0.8431024100000000   0.7334869800000000  0.7334869800000000  0.8431024100000000   0.2665130200000000  0.7334869800000000  0.8431024100000000   0.7334869800000000  0.2665130200000000  0.1568975900000000vasp-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     4     4     1 0.000 0.000 0.000