# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/39f9f11e-5dff-48b9-8494-c227c54596e0/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 Ba8P5Br / I-4 (82) / materials id 34034](https://mdr.nims.go.jp/datasets/09a2bb88-0bcf-499a-969d-ce65fda5f34f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  20</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 = 331.552000     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 Ba Br P   1.0     9.7591070099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7591070099999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7101450899999993 Ba Br P  16   2  10Direct   0.3092412400000000  0.9361680400000000  0.4327982000000000   0.1696100800000000  0.9221435500000000  0.8108486000000000   0.3303899200000000  0.5778564500000001  0.3108486000000000   0.1907587600000000  0.5638319600000000  0.9327982000000000   0.5638319600000000  0.8092412400000000  0.0672018000000000   0.9361680400000000  0.6907587600000000  0.5672018000000000   0.5778564500000001  0.6696100800000000  0.6891514000000001   0.4221435500000000  0.3303899200000000  0.6891514000000001   0.8092412400000000  0.4361680400000000  0.9327982000000000   0.6696100800000000  0.4221435500000000  0.3108486000000000   0.8303899200000000  0.0778564500000000  0.8108486000000000   0.6907587600000000  0.0638319600000000  0.4327982000000000   0.0638319600000000  0.3092412400000000  0.5672018000000000   0.4361680400000000  0.1907587600000000  0.0672018000000000   0.0778564500000000  0.1696100800000000  0.1891514000000000   0.9221435500000000  0.8303899200000000  0.1891514000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.3691668400000000  0.2555426000000000  0.3756266600000000   0.7444573999999999  0.3691668400000000  0.6243733400000000   0.6308331600000000  0.7444573999999999  0.3756266600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2555426000000000  0.6308331600000000  0.6243733400000000   0.8691668400000000  0.7555426000000001  0.8756266600000000   0.2444574000000000  0.8691668400000000  0.1243733400000000   0.1308331600000000  0.2444574000000000  0.8756266600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7555426000000001  0.1308331600000000  0.1243733400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     2 0.000 0.000 0.000