# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e864353-7aff-48a1-8fd3-f5a9b9624ade/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 NaTi2BiO6 / R3 (146) / materials id 39681](https://mdr.nims.go.jp/datasets/ef2cadbb-e1d1-4695-9b66-9696d83a8c87)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  72</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>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Bi Na O Ti   1.0     5.4506219800000002    0.0000000000000000    0.0000000000000000    -2.7253109900000001    4.7203771000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5632366399999995 Bi Na O Ti   3   3  18   6Direct   0.0000000000000000  0.0000000000000000  0.2162696100000000   0.6666666700000000  0.3333333300000000  0.5496029400000000   0.3333333300000000  0.6666666700000000  0.8829362700000000   0.6666666700000000  0.3333333300000000  0.0604397500000000   0.3333333300000000  0.6666666700000000  0.3937730900000000   0.0000000000000000  0.0000000000000000  0.7271064199999999   0.5637154000000000  0.5653803300000000  0.2505521800000000   0.4346196700000000  0.9983350600000001  0.2505521800000000   0.0016649400000000  0.4362846000000000  0.2505521800000000   0.6778066400000000  0.8997575600000000  0.0890099600000000   0.2219509300000000  0.3221933600000000  0.0890099600000000   0.1002424400000000  0.7780490700000000  0.0890099600000000   0.2303820600000000  0.8987136700000000  0.5838855100000000   0.1012863300000000  0.3316684000000000  0.5838855100000000   0.6683316000000000  0.7696179400000001  0.5838855100000000   0.3444733100000000  0.2330909000000000  0.4223432900000000   0.8886176000000000  0.6555266900000001  0.4223432900000000   0.7669091000000000  0.1113824000000000  0.4223432900000000   0.8970487300000000  0.2320470000000000  0.9172188400000000   0.7679530000000000  0.6650017300000000  0.9172188400000000   0.3349982700000000  0.1029512700000000  0.9172188400000000   0.0111399800000000  0.5664242300000000  0.7556766300000000   0.5552842600000000  0.9888600200000000  0.7556766300000000   0.4335757700000000  0.4447157400000000  0.7556766300000000   0.6666666700000000  0.3333333300000000  0.3177384600000000   0.3333333300000000  0.6666666700000000  0.1543991200000000   0.3333333300000000  0.6666666700000000  0.6510717900000000   0.0000000000000000  0.0000000000000000  0.4877324500000000   0.0000000000000000  0.0000000000000000  0.9844051300000000   0.6666666700000000  0.3333333300000000  0.8210657900000000vasp-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     4     1 0.000 0.000 0.000