# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/24d35a51-4fc4-43ab-a41b-4e048318f21e/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 Na2Bi4O7 / C2/c (15) / materials id 780246](https://mdr.nims.go.jp/datasets/efd56f0f-f41f-405a-bb33-039c1cad8a63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  56</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 Na Bi O   1.0    10.7946142500000004    0.0000000000000000   -0.1398030300000000     0.0000000000000000   17.1988334800000011    0.0000000000000000    -2.8111999900000000    0.0000000000000000    5.2085189500000002 Na Bi O   8  16  28Direct   0.9224554900000000  0.5860465600000000  0.4260907600000000   0.0775445100000000  0.5860465600000000  0.0739092400000000   0.9224554900000000  0.4139534400000000  0.9260907600000000   0.0775445100000000  0.4139534400000000  0.5739092400000000   0.4224554900000000  0.0860465600000000  0.4260907600000000   0.5775445100000001  0.0860465600000000  0.0739092400000000   0.4224554900000000  0.9139534400000000  0.9260907600000000   0.5775445100000001  0.9139534400000000  0.5739092400000000   0.1357232700000000  0.2524265000000000  0.1685840500000000   0.3110703700000000  0.4285597600000000  0.2437192900000000   0.1357232700000000  0.7475735000000000  0.6685840500000000   0.3110703700000000  0.5714402400000000  0.7437192900000000   0.6889296300000001  0.4285597600000000  0.2562807100000000   0.8642767300000000  0.2524265000000000  0.3314159500000000   0.6889296300000001  0.5714402400000000  0.7562807100000000   0.8642767300000000  0.7475735000000000  0.8314159500000000   0.6357232700000000  0.7524265000000000  0.1685840500000000   0.8110703700000000  0.9285597600000000  0.2437192900000000   0.6357232700000000  0.2475735000000000  0.6685840500000000   0.8110703700000000  0.0714402400000000  0.7437192900000000   0.1889296300000000  0.9285597600000000  0.2562807100000000   0.3642767300000000  0.7524265000000000  0.3314159500000000   0.1889296300000000  0.0714402400000000  0.7562807100000000   0.3642767300000000  0.2475735000000000  0.8314159500000000   0.1479883500000000  0.3599586200000000  0.9706307500000000   0.3248380600000000  0.3092208400000000  0.4562289200000000   0.7953559600000000  0.4848384300000000  0.0875214000000000   0.0000000000000000  0.3215290100000000  0.2500000000000000   0.1479883500000000  0.6400413800000000  0.4706307500000000   0.3248380600000000  0.6907791599999999  0.9562289200000000   0.2046440400000000  0.4848384300000000  0.4124786000000000   0.7953559600000000  0.5151615700000001  0.5875214000000000   0.6751619400000000  0.3092208400000000  0.0437710800000000   0.8520116500000000  0.3599586200000000  0.5293692500000000   0.0000000000000000  0.6784709900000000  0.7500000000000000   0.2046440400000000  0.5151615700000001  0.9124786000000000   0.6751619400000000  0.6907791599999999  0.5437710800000000   0.8520116500000000  0.6400413800000000  0.0293692500000000   0.6479883500000000  0.8599586200000000  0.9706307500000000   0.8248380600000000  0.8092208400000001  0.4562289200000000   0.2953559600000000  0.9848384300000000  0.0875214000000000   0.5000000000000000  0.8215290100000000  0.2500000000000000   0.6479883500000000  0.1400413800000000  0.4706307500000000   0.8248380600000000  0.1907791600000000  0.9562289200000000   0.7046440400000000  0.9848384300000000  0.4124786000000000   0.2953559600000000  0.0151615700000000  0.5875214000000000   0.1751619400000000  0.8092208400000001  0.0437710800000000   0.3520116500000000  0.8599586200000000  0.5293692500000000   0.5000000000000000  0.1784709900000000  0.7500000000000000   0.7046440400000000  0.0151615700000000  0.9124786000000000   0.1751619400000000  0.1907791600000000  0.5437710800000000   0.3520116500000000  0.1400413800000000  0.0293692500000000vasp-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     1     4 0.000 0.000 0.000