# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c5c0497-f132-4061-a787-5c867da153c3/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 Na3BiBAsO7 / P2_1/m (11) / materials id 770475](https://mdr.nims.go.jp/datasets/010e4969-a17f-4f04-8f3c-a5203ad91a00)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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/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 Na Bi B As O   1.0     5.2930276699999999    0.0000000000000000   -0.0262815400000000     0.0000000000000000    7.1954583799999998    0.0000000000000000    -0.2152057100000000    0.0000000000000000    9.4969788899999994 Na Bi B As O   6   2   2   2  14Direct   0.7335241500000000  0.7500000000000000  0.9387997100000000   0.2560607000000000  0.9924425100000001  0.7696334400000000   0.2560607000000000  0.5075574899999999  0.7696334400000000   0.7439393000000001  0.4924425100000000  0.2303665600000000   0.7439393000000001  0.0075574900000000  0.2303665600000000   0.2664758500000000  0.2500000000000000  0.0612002900000000   0.7342287100000000  0.2500000000000000  0.6514720899999999   0.2657712900000000  0.7500000000000000  0.3485279100000000   0.7653426000000000  0.2500000000000000  0.9340160800000000   0.2346574000000000  0.7500000000000000  0.0659839200000000   0.7954767300000000  0.7500000000000000  0.6016136000000001   0.2045232700000000  0.2500000000000000  0.3983864000000000   0.2269360200000000  0.7500000000000000  0.9247458400000000   0.5346492800000000  0.2500000000000000  0.8543485900000000   0.9827264300000000  0.2500000000000000  0.8513955900000000   0.6823794900000000  0.9337703700000000  0.6944601600000000   0.6823794900000000  0.5662296300000000  0.6944601600000000   0.1135493200000000  0.7500000000000000  0.6088891100000000   0.2949834700000000  0.2500000000000000  0.5730516800000001   0.7050165300000000  0.7500000000000000  0.4269483200000000   0.8864506800000000  0.2500000000000000  0.3911108900000000   0.3176205100000000  0.4337703700000000  0.3055398400000000   0.3176205100000000  0.0662296300000000  0.3055398400000000   0.0172735700000000  0.7500000000000000  0.1486044100000000   0.4653507200000000  0.7500000000000000  0.1456514100000000   0.7730639800000000  0.2500000000000000  0.0752541600000000vasp-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     3     2 0.000 0.000 0.000