# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15b0781a-6069-49e9-9c7c-3abde60fa74a/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 Na2BeSiO4 / P2_1/c (14) / materials id 17183](https://mdr.nims.go.jp/datasets/64e54d78-4e09-463c-ac70-ed56bf42c331)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Be O Na Si   1.0     7.0423106600000001    0.0000000000000000    0.0030857600000000     0.0000000000000000    4.9644935600000002    0.0000000000000000    -0.0103068300000000    0.0000000000000000    9.9426967600000005 Be O Na Si   4  16   8   4Direct   0.9989445100000000  0.8417114900000000  0.0879311200000000   0.0010554900000000  0.3417114900000000  0.4120688800000000   0.0010554900000000  0.1582885100000000  0.9120688800000000   0.9989445100000000  0.6582885100000000  0.5879311199999999   0.0616914300000000  0.8333863800000000  0.9257933100000000   0.8144469300000000  0.8368244499999999  0.6205358500000000   0.1855530700000000  0.3368244500000000  0.8794641500000000   0.1855530700000000  0.1631755500000000  0.3794641500000000   0.8144469300000000  0.6631755500000001  0.1205358500000000   0.4407172400000000  0.7643570800000000  0.3756644300000000   0.9383085700000000  0.3333863800000000  0.5742066900000000   0.9383085700000000  0.1666136200000000  0.0742066900000000   0.0616914300000000  0.6666136200000000  0.4257933100000000   0.1822967500000000  0.7072059100000000  0.6807341400000000   0.8177032500000000  0.2072059100000000  0.8192658600000000   0.8177032500000000  0.2927940900000000  0.3192658600000000   0.5592827600000000  0.2356429200000000  0.6243355700000000   0.5592827600000000  0.2643570800000000  0.1243355700000000   0.4407172400000000  0.7356429200000000  0.8756644300000000   0.1822967500000000  0.7927940900000000  0.1807341400000000   0.5015320400000001  0.2085560200000000  0.8901885600000000   0.7651220200000000  0.6820332600000000  0.8594221800000000   0.2348779800000000  0.1820332600000000  0.6405778200000001   0.2348779800000000  0.3179667400000000  0.1405778200000000   0.7651220200000000  0.8179667400000000  0.3594221800000000   0.4984679600000000  0.7085560200000001  0.6098114400000000   0.5015320400000001  0.2914439800000000  0.3901885600000000   0.4984679600000000  0.7914439799999999  0.1098114400000000   0.2222398200000000  0.8437606100000000  0.3422056800000000   0.2222398200000000  0.6562393900000000  0.8422056800000000   0.7777601800000000  0.1562393900000000  0.6577943200000000   0.7777601800000000  0.3437606100000000  0.1577943200000000vasp-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     4     2 0.000 0.000 0.000