# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/767a61ca-22b8-4a21-a3b0-a50021d6e8f1/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 Na3BiBPO7 / P2_1/m (11) / materials id 768582](https://mdr.nims.go.jp/datasets/0db35665-d428-4fac-b35e-49c6ed12a464)

## 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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 P O   1.0     5.2947067700000003    0.0000000000000000   -0.0137603900000000     0.0000000000000000    7.0103234800000003    0.0000000000000000    -0.1939474700000000    0.0000000000000000    9.3303600299999996 Na Bi B P O   6   2   2   2  14Direct   0.7368665999999999  0.7500000000000000  0.4384414200000000   0.2524056800000000  0.9919293700000000  0.2642046700000000   0.2524056800000000  0.5080706300000000  0.2642046700000000   0.7475943199999999  0.4919293700000000  0.7357953300000000   0.7475943199999999  0.0080706300000000  0.7357953300000000   0.2631334000000000  0.2500000000000000  0.5615585800000000   0.7292761700000000  0.2500000000000000  0.1402573500000000   0.2707238300000000  0.7500000000000000  0.8597426500000001   0.7596511200000000  0.2500000000000000  0.4281995300000000   0.2403488800000000  0.7500000000000000  0.5718004700000000   0.7843335400000000  0.7500000000000000  0.1008259400000000   0.2156664600000000  0.2500000000000000  0.8991740600000000   0.2320359900000000  0.7500000000000000  0.4281168500000000   0.5299199900000000  0.2500000000000000  0.3475323200000000   0.9767463700000000  0.2500000000000000  0.3433812300000000   0.6706222100000000  0.9248105300000000  0.1799156200000000   0.6706222100000000  0.5751894700000000  0.1799156200000000   0.0737752700000000  0.7500000000000000  0.1154664500000000   0.2893669600000000  0.2500000000000000  0.0624573300000000   0.7106330400000000  0.7500000000000000  0.9375426700000000   0.9262247299999999  0.2500000000000000  0.8845335500000000   0.3293777900000000  0.4248105300000000  0.8200843799999999   0.3293777900000000  0.0751894700000000  0.8200843799999999   0.0232536300000000  0.7500000000000000  0.6566187700000000   0.4700800100000000  0.7500000000000000  0.6524676800000000   0.7679640100000000  0.2500000000000000  0.5718831500000000vasp-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