# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e686916f-fa1f-4a8d-92b6-0f80b19cc2bd/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 Tb(BiO2)3 / I2_13 (199) / materials id 757715](https://mdr.nims.go.jp/datasets/dfe27894-00a2-4d18-a464-20ffdb23e5cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</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 Tb Bi O   1.0    10.9541684200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9541684200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9541684200000002 Tb Bi O   8  24  48Direct   0.2499964900000000  0.7500035100000000  0.2500035100000000   0.7500035100000000  0.2500035100000000  0.2499964900000000   0.2499964900000000  0.2499964900000000  0.2499964900000000   0.2500035100000000  0.2499964900000000  0.7500035100000000   0.7499964900000000  0.2500035100000000  0.7500035100000000   0.2500035100000000  0.7500035100000000  0.7499964900000000   0.7499964900000000  0.7499964900000000  0.7499964900000000   0.7500035100000000  0.7499964900000000  0.2500035100000000   0.7500000000000000  0.4688745900000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.4688810900000000   0.0000000000000000  0.7500000000000000  0.0311189100000000   0.0311254100000000  0.5000000000000000  0.2500000000000000   0.0311189100000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.0311254100000000  0.5000000000000000   0.2500000000000000  0.4688810900000000  0.0000000000000000   0.4688810900000000  0.0000000000000000  0.2500000000000000   0.4688745900000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.0311254100000000   0.5000000000000000  0.7500000000000000  0.4688745900000000   0.7500000000000000  0.0311189100000000  0.0000000000000000   0.2500000000000000  0.9688745900000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.9688810900000000   0.5000000000000000  0.2500000000000000  0.5311189100000000   0.5311254100000000  0.0000000000000000  0.7500000000000000   0.5311189100000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.5311254100000000  0.0000000000000000   0.7500000000000000  0.9688810900000000  0.5000000000000000   0.9688810900000000  0.5000000000000000  0.7500000000000000   0.9688745900000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.5311254100000000   0.0000000000000000  0.2500000000000000  0.9688745900000000   0.2500000000000000  0.5311189100000000  0.5000000000000000   0.1576046900000000  0.1237530900000000  0.8900630000000000   0.8762469100000000  0.6099370000000000  0.1576046900000000   0.8762469100000000  0.3900630000000000  0.3423953100000000   0.3423957900000000  0.3762393000000000  0.6099391400000000   0.3423957900000000  0.6237607000000001  0.8900608600000000   0.1576042100000000  0.3762393000000000  0.3900608600000000   0.1576042100000000  0.6237607000000001  0.1099391400000000   0.1237530900000000  0.1099370000000000  0.3423953100000000   0.1099370000000000  0.3423953100000000  0.1237530900000000   0.1099391400000000  0.1576042100000000  0.6237607000000001   0.6099391400000000  0.3423957900000000  0.3762393000000000   0.6237607000000001  0.8900608600000000  0.3423957900000000   0.1576046900000000  0.8762469100000000  0.6099370000000000   0.3423953100000000  0.8762469100000000  0.3900630000000000   0.3423953100000000  0.1237530900000000  0.1099370000000000   0.3762393000000000  0.3900608600000000  0.1576042100000000   0.8900608600000000  0.3423957900000000  0.6237607000000001   0.3900608600000000  0.1576042100000000  0.3762393000000000   0.8900630000000000  0.1576046900000000  0.1237530900000000   0.3900630000000000  0.3423953100000000  0.8762469100000000   0.1237530900000000  0.8900630000000000  0.1576046900000000   0.6099370000000000  0.1576046900000000  0.8762469100000000   0.6237607000000001  0.1099391400000000  0.1576042100000000   0.3762393000000000  0.6099391400000000  0.3423957900000000   0.6576046900000000  0.6237530900000000  0.3900630000000000   0.3762469100000000  0.1099370000000000  0.6576046900000000   0.3762469100000000  0.8900630000000000  0.8423953100000000   0.8423957900000000  0.8762392999999999  0.1099391400000000   0.8423957900000000  0.1237607000000000  0.3900608600000000   0.6576042100000000  0.8762392999999999  0.8900608600000000   0.6576042100000000  0.1237607000000000  0.6099391400000000   0.6237530900000000  0.6099370000000000  0.8423953100000000   0.6099370000000000  0.8423953100000000  0.6237530900000000   0.6099391400000000  0.6576042100000000  0.1237607000000000   0.1099391400000000  0.8423957900000000  0.8762392999999999   0.1237607000000000  0.3900608600000000  0.8423957900000000   0.6576046900000000  0.3762469100000000  0.1099370000000000   0.8423953100000000  0.3762469100000000  0.8900630000000000   0.8423953100000000  0.6237530900000000  0.6099370000000000   0.8762392999999999  0.8900608600000000  0.6576042100000000   0.3900608600000000  0.8423957900000000  0.1237607000000000   0.8900608600000000  0.6576042100000000  0.8762392999999999   0.3900630000000000  0.6576046900000000  0.6237530900000000   0.8900630000000000  0.8423953100000000  0.3762469100000000   0.6237530900000000  0.3900630000000000  0.6576046900000000   0.1099370000000000  0.6576046900000000  0.3762469100000000   0.1237607000000000  0.6099391400000000  0.6576042100000000   0.8762392999999999  0.1099391400000000  0.8423957900000000vasp-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     2     2 0.000 0.000 0.000