# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35d24888-06bc-4098-a0f8-740d61f85b52/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 Na2Al2B2O7 / P-31c (163) / materials id 554041](https://mdr.nims.go.jp/datasets/acce38bc-2faa-4b9e-8379-e837ab69f91c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 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>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 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 Al B O   1.0     4.8389570199999996    0.0000000000000000    0.0000000000000000    -2.4194785099999998    4.1906597000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3091627500000005 Na Al B O   4   4   4  14Direct   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.3627015100000000   0.6666666700000000  0.3333333300000000  0.8627015099999999   0.3333333300000000  0.6666666700000000  0.1372984900000000   0.6666666700000000  0.3333333300000000  0.6372984900000001   0.6666666700000000  0.3333333300000000  0.1023203900000000   0.3333333300000000  0.6666666700000000  0.6023203900000000   0.3333333300000000  0.6666666700000000  0.8976796100000000   0.6666666700000000  0.3333333300000000  0.3976796100000000   0.9605284200000000  0.3523152900000000  0.1024434600000000   0.3917868700000000  0.3523152900000000  0.3975565400000000   0.9605284200000000  0.6082131300000000  0.3975565400000000   0.3523152900000000  0.9605284200000000  0.6024434599999999   0.0394715800000000  0.3917868700000000  0.6024434599999999   0.6476847100000001  0.6082131300000000  0.1024434600000000   0.6082131300000000  0.9605284200000000  0.8975565400000000   0.0394715800000000  0.6476847100000001  0.8975565400000000   0.3523152900000000  0.3917868700000000  0.8975565400000000   0.6476847100000001  0.0394715800000000  0.3975565400000000   0.3917868700000000  0.0394715800000000  0.1024434600000000   0.6082131300000000  0.6476847100000001  0.6024434599999999   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000vasp-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     5     5     1 0.000 0.000 0.000