# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db1a2c3c-12b8-48ea-82db-cdeec320059e/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 Ti4Bi2O11 / C2/m (12) / materials id 28962](https://mdr.nims.go.jp/datasets/af605d5d-06dd-43c6-8c1f-ca185d9ff3fd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  66</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</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 Ti Bi   1.0    14.6957829699999998    0.0000000000000000    0.0179550300000000     0.0000000000000000    3.7702086000000001    0.0000000000000000    -6.8975023699999998    0.0000000000000000    7.4289073900000000 O Ti Bi  22   8   4Direct   0.7918971800000000  0.5000000000000000  0.4506635900000000   0.2081028200000000  0.5000000000000000  0.5493364100000000   0.3750970600000000  0.0000000000000000  0.1456915500000000   0.6249029400000000  0.0000000000000000  0.8543084500000000   0.5635910800000000  0.0000000000000000  0.1691925500000000   0.4364089200000000  0.0000000000000000  0.8308074500000000   0.2004950600000000  0.0000000000000000  0.7382283000000001   0.7995049400000001  0.0000000000000000  0.2617717000000000   0.3551059900000000  0.5000000000000000  0.9295578300000000   0.6448940100000000  0.5000000000000000  0.0704421700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2918971800000000  0.0000000000000000  0.4506635900000000   0.7081028200000000  0.0000000000000000  0.5493364100000000   0.8750970600000000  0.5000000000000000  0.1456915500000000   0.1249029400000000  0.5000000000000000  0.8543084500000000   0.0635910800000000  0.5000000000000000  0.1691925500000000   0.9364089200000000  0.5000000000000000  0.8308074500000000   0.7004950599999999  0.5000000000000000  0.7382283000000001   0.2995049400000000  0.5000000000000000  0.2617717000000000   0.8551059900000000  0.0000000000000000  0.9295578300000000   0.1448940100000000  0.0000000000000000  0.0704421700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3811374600000000  0.0000000000000000  0.9671229700000000   0.6188625400000001  0.0000000000000000  0.0328770300000000   0.8374395600000000  0.5000000000000000  0.2822367300000000   0.1625604400000000  0.5000000000000000  0.7177632700000001   0.8811374600000000  0.5000000000000000  0.9671229700000000   0.1188625400000000  0.5000000000000000  0.0328770300000000   0.3374395600000000  0.0000000000000000  0.2822367300000000   0.6625604400000000  0.0000000000000000  0.7177632700000001   0.3911960800000000  0.5000000000000000  0.6404856999999999   0.6088039199999999  0.5000000000000000  0.3595143000000000   0.8911960800000001  0.0000000000000000  0.6404856999999999   0.1088039200000000  0.0000000000000000  0.3595143000000000vasp-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     5     3 0.000 0.000 0.000