# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c473f2e0-fbcd-4250-9f00-dfac79b96a8d/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 Bi2TeO6 / Cmce (64) / materials id 27251](https://mdr.nims.go.jp/datasets/e22fd5a6-e551-480e-86b7-f4f064158864)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O Te Bi   1.0     5.3845834300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.5394264500000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4070983899999998 O Te Bi  24   4   8Direct   0.5000000000000000  0.1107935300000000  0.4192030200000000   0.5000000000000000  0.3892064700000000  0.9192030200000000   0.0000000000000000  0.3892064700000000  0.5807969800000000   0.0000000000000000  0.1107935300000000  0.0807969800000000   0.2500000000000000  0.4686568500000000  0.2500000000000000   0.7500000000000000  0.0313431500000000  0.7500000000000000   0.7500000000000000  0.2503781300000000  0.7500000000000000   0.2500000000000000  0.2496218700000000  0.2500000000000000   0.7500000000000000  0.2496218700000000  0.2500000000000000   0.2500000000000000  0.2503781300000000  0.7500000000000000   0.7500000000000000  0.4686568500000000  0.2500000000000000   0.2500000000000000  0.0313431500000000  0.7500000000000000   0.0000000000000000  0.6107935300000000  0.4192030200000000   0.0000000000000000  0.8892064700000000  0.9192030200000000   0.5000000000000000  0.8892064700000000  0.5807969800000000   0.5000000000000000  0.6107935300000000  0.0807969800000000   0.7500000000000000  0.9686568500000000  0.2500000000000000   0.2500000000000000  0.5313431500000000  0.7500000000000000   0.2500000000000000  0.7503781300000000  0.7500000000000000   0.7500000000000000  0.7496218700000000  0.2500000000000000   0.2500000000000000  0.7496218700000000  0.2500000000000000   0.7500000000000000  0.7503781300000000  0.7500000000000000   0.2500000000000000  0.9686568500000000  0.2500000000000000   0.7500000000000000  0.5313431500000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.1723835800000000  0.0093162200000000   0.5000000000000000  0.3276164200000000  0.5093162200000000   0.0000000000000000  0.3276164200000000  0.9906837800000000   0.0000000000000000  0.1723835800000000  0.4906837800000000   0.0000000000000000  0.6723835800000000  0.0093162200000000   0.0000000000000000  0.8276164200000000  0.5093162200000000   0.5000000000000000  0.8276164200000000  0.9906837800000000   0.5000000000000000  0.6723835800000000  0.4906837800000000vasp-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     1     4 0.000 0.000 0.000