# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84021653-75fb-47ca-a4eb-b7ed3f54ecdd/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 Na2BiO3 / C2/c (15) / materials id 761686](https://mdr.nims.go.jp/datasets/be3dfae8-7283-4fbb-b0e5-76e1ad768daa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</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 Na Bi O   1.0     5.9075639500000001    0.0000000000000000   -0.0028594100000000     0.0000000000000000   10.2173260900000002    0.0000000000000000    -1.8660082600000001    0.0000000000000000   11.0536038300000001 Na Bi O  16   8  24Direct   0.2365033200000000  0.9144508400000000  0.0022328400000000   0.2365033200000000  0.0855491600000000  0.5022328400000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.5854307500000000  0.7500000000000000   0.5000000000000000  0.4145692500000000  0.2500000000000000   0.7634966800000000  0.9144508400000000  0.4977671600000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7634966800000000  0.0855491600000000  0.9977671600000000   0.7365033200000000  0.4144508400000000  0.0022328400000000   0.7365033200000000  0.5855491600000000  0.5022328400000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.0854307500000000  0.7500000000000000   0.0000000000000000  0.9145692500000000  0.2500000000000000   0.2634966800000000  0.4144508400000000  0.4977671600000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2634966800000000  0.5855491600000000  0.9977671600000000   0.5000000000000000  0.9192762100000000  0.7500000000000000   0.5000000000000000  0.2520482600000000  0.7500000000000000   0.5000000000000000  0.0807237900000000  0.2500000000000000   0.5000000000000000  0.7479517400000000  0.2500000000000000   0.0000000000000000  0.4192762100000000  0.7500000000000000   0.0000000000000000  0.7520482600000000  0.7500000000000000   0.0000000000000000  0.5807237900000000  0.2500000000000000   0.0000000000000000  0.2479517400000000  0.2500000000000000   0.1219804100000000  0.8998921500000000  0.6374976400000000   0.3350538000000000  0.7577513300000001  0.8589390100000001   0.1219804100000000  0.1001078500000000  0.1374976400000000   0.3976271200000000  0.0999056700000000  0.8634446099999999   0.3350538000000000  0.2422486700000000  0.3589390100000000   0.3976271200000000  0.9000943299999999  0.3634446100000000   0.6023728800000000  0.0999056700000000  0.6365553900000001   0.6649461999999999  0.7577513300000001  0.6410609899999999   0.6023728800000000  0.9000943299999999  0.1365553900000000   0.8780195900000000  0.8998921500000000  0.8625023600000000   0.6649461999999999  0.2422486700000000  0.1410609900000000   0.8780195900000000  0.1001078500000000  0.3625023600000000   0.6219804099999999  0.3998921500000000  0.6374976400000000   0.8350538000000001  0.2577513300000000  0.8589390100000001   0.6219804099999999  0.6001078500000000  0.1374976400000000   0.8976271200000000  0.5999056700000001  0.8634446099999999   0.8350538000000001  0.7422486699999999  0.3589390100000000   0.8976271200000000  0.4000943300000000  0.3634446100000000   0.1023728800000000  0.5999056700000001  0.6365553900000001   0.1649462000000000  0.2577513300000000  0.6410609899999999   0.1023728800000000  0.4000943300000000  0.1365553900000000   0.3780195900000000  0.3998921500000000  0.8625023600000000   0.1649462000000000  0.7422486699999999  0.1410609900000000   0.3780195900000000  0.6001078500000000  0.3625023600000000vasp-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     2 0.000 0.000 0.000