# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03544bc1-b549-45fa-b081-75f90fd9db63/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(BO2)3 / Ibam (72) / materials id 11112](https://mdr.nims.go.jp/datasets/aee822cc-088d-43ac-87d8-b99f2f522a1f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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 B O Tb   1.0     6.0372553399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3397304499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7738441700000003 B O Tb  12  24   4Direct   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.3785480800000000  0.8137337400000000  0.0000000000000000   0.6214519199999999  0.8137337400000000  0.5000000000000000   0.1214519200000000  0.6862662600000000  0.5000000000000000   0.8785480800000000  0.6862662600000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.8785480800000000  0.3137337400000000  0.5000000000000000   0.1214519200000000  0.3137337400000000  0.0000000000000000   0.6214519199999999  0.1862662600000000  0.0000000000000000   0.3785480800000000  0.1862662600000000  0.5000000000000000   0.6542506299999999  0.1003151300000000  0.1521652300000000   0.4339561900000000  0.6581184400000000  0.0000000000000000   0.5660438100000000  0.6581184400000000  0.5000000000000000   0.0660438100000000  0.8418815600000000  0.5000000000000000   0.6542506299999999  0.8996848700000000  0.3478347700000000   0.3457493700000000  0.8996848700000000  0.1521652300000000   0.8457493700000001  0.6003151300000000  0.1521652300000000   0.1542506300000000  0.6003151300000000  0.3478347700000000   0.8457493700000001  0.3996848700000000  0.3478347700000000   0.1542506300000000  0.3996848700000000  0.1521652300000000   0.9339561900000000  0.8418815600000000  0.0000000000000000   0.3457493700000000  0.1003151300000000  0.3478347700000000   0.1542506300000000  0.6003151300000000  0.6521652300000000   0.9339561900000000  0.1581184400000000  0.5000000000000000   0.0660438100000000  0.1581184400000000  0.0000000000000000   0.5660438100000000  0.3418815600000000  0.0000000000000000   0.1542506300000000  0.3996848700000000  0.8478347700000000   0.8457493700000001  0.3996848700000000  0.6521652300000000   0.3457493700000000  0.1003151300000000  0.6521652300000000   0.6542506299999999  0.1003151300000000  0.8478347700000000   0.3457493700000000  0.8996848700000000  0.8478347700000000   0.6542506299999999  0.8996848700000000  0.6521652300000000   0.4339561900000000  0.3418815600000000  0.5000000000000000   0.8457493700000001  0.6003151300000000  0.8478347700000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000vasp-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     3     2     3 0.000 0.000 0.000