# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b1b65a3-ce6b-4600-971a-36e8178971b1/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 / Pca2_1 (29) / materials id 6236](https://mdr.nims.go.jp/datasets/032d6688-359d-49e6-90ea-f405ffd53b21)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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     9.8787471700000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9180922499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8762701400000008 Be O Na Si   8  32  16   8Direct   0.7685256000000000  0.4903097900000000  0.4496076400000000   0.2314744000000000  0.5096902100000000  0.9496076400000000   0.2685256000000000  0.5096902100000000  0.4496076400000000   0.7314744000000000  0.4903097900000000  0.9496076400000000   0.9863262699999999  0.9738157000000000  0.7055039700000000   0.0136737300000000  0.0261843000000000  0.2055039700000000   0.4863262700000000  0.0261843000000000  0.7055039700000000   0.5136737300000001  0.9738157000000000  0.2055039700000000   0.9140499000000000  0.6211000700000000  0.4128198800000000   0.5118949500000001  0.2012074300000000  0.8048818200000000   0.4881050500000000  0.7987925700000000  0.3048818200000000   0.0118949500000000  0.7987925700000000  0.8048818200000000   0.9881050500000000  0.2012074300000000  0.3048818200000000   0.5140362199999999  0.7006263200000000  0.7270489300000000   0.4859637800000000  0.2993736800000000  0.2270489300000000   0.0140362200000000  0.2993736800000000  0.7270489300000000   0.9859637800000000  0.7006263200000000  0.2270489300000000   0.5923809700000000  0.1214376600000000  0.6204205400000000   0.4076190300000000  0.8785623400000000  0.1204205400000000   0.0923809700000000  0.8785623400000000  0.6204205400000000   0.9076190300000000  0.1214376600000000  0.1204205400000000   0.5859501000000000  0.6211000700000000  0.9128198800000000   0.4140499000000000  0.3788999300000000  0.4128198800000000   0.0859501000000000  0.3788999300000000  0.9128198800000000   0.6915515800000001  0.7222443800000000  0.5149718900000000   0.3084484200000000  0.2777556200000000  0.0149718900000000   0.1915515800000000  0.2777556200000000  0.5149718900000000   0.8084484199999999  0.7222443800000000  0.0149718900000000   0.6906775300000000  0.2208233400000000  0.0145527900000000   0.3093224700000000  0.7791766600000000  0.5145527900000000   0.1906775300000000  0.7791766600000000  0.0145527900000000   0.8093224700000000  0.2208233400000000  0.5145527900000000   0.8251663700000000  0.4125991300000000  0.8562273300000001   0.1748336300000000  0.5874008700000000  0.3562273300000000   0.3251663700000000  0.5874008700000000  0.8562273300000001   0.6748336300000000  0.4125991300000000  0.3562273300000000   0.6695295600000000  0.9000678300000000  0.1708801200000000   0.1695295600000000  0.0999321700000000  0.1708801200000000   0.3304704400000000  0.0999321700000000  0.6708801200000001   0.8304704400000000  0.9000678300000000  0.6708801200000001   0.7274376900000000  0.4685903800000000  0.6995654200000000   0.2725623100000000  0.5314096200000000  0.1995654200000000   0.2274376900000000  0.5314096200000000  0.6995654200000000   0.7725623100000000  0.4685903800000000  0.1995654200000000   0.7317548500000000  0.9656103300000000  0.8313957800000000   0.2682451500000000  0.0343896700000000  0.3313957800000000   0.2317548500000000  0.0343896700000000  0.8313957800000000   0.7682451500000000  0.9656103300000000  0.3313957800000000   0.9957562400000000  0.9784408300000000  0.9580520800000000   0.0118022600000000  0.5074315600000000  0.0742900700000000   0.9881977400000000  0.4925684400000000  0.5742900700000000   0.5118022600000001  0.4925684400000000  0.0742900700000000   0.0042437600000000  0.0215591700000000  0.4580520800000000   0.5042437600000000  0.9784408300000000  0.4580520800000000   0.4957562400000000  0.0215591700000000  0.9580520800000000   0.4881977400000000  0.5074315600000000  0.5742900700000000   0.9831943100000000  0.4745615000000000  0.8256624700000000   0.7662354500000000  0.9881419000000000  0.0801192700000000   0.2337645500000000  0.0118581000000000  0.5801192700000000   0.2662354500000000  0.0118581000000000  0.0801192700000000   0.7337645500000001  0.9881419000000000  0.5801192700000000   0.5168056900000000  0.4745615000000000  0.3256624700000000   0.4831943100000000  0.5254384999999999  0.8256624700000000   0.0168056900000000  0.5254384999999999  0.3256624700000000vasp-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     2     4     1 0.000 0.000 0.000