# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c8c616a-032f-43da-8ea1-5726cdf20efb/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 Na2Si2O5 / P2_1/c (14) / materials id 3193](https://mdr.nims.go.jp/datasets/fdbbae99-5ec2-4855-8988-ca7794167c9a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</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>  32</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 O Na Si   1.0     8.1507294699999999    0.0000000000000000    0.0148053000000000     0.0000000000000000    4.8620228699999997    0.0000000000000000    -3.0172679300000000    0.0000000000000000   11.9559685699999996 O Na Si  20   8   8Direct   0.9053056300000000  0.7455198199999999  0.0626610800000000   0.0946943700000000  0.2455198200000000  0.4373389200000000   0.0946943700000000  0.2544801800000000  0.9373389200000000   0.9053056300000000  0.7544801800000001  0.5626610800000000   0.3899924600000000  0.7314679700000000  0.4019327300000000   0.6100075400000000  0.2314679700000000  0.0980672700000000   0.6100075400000000  0.2685320300000000  0.5980672700000000   0.3899924600000000  0.7685320300000000  0.9019327300000000   0.2256728200000000  0.7460050499999999  0.1796859900000000   0.7743271800000000  0.2460050500000000  0.3203140100000000   0.7743271800000000  0.2539949500000000  0.8203140100000000   0.2256728200000000  0.7539949500000001  0.6796859900000001   0.4521327900000000  0.1234226400000000  0.2677705600000000   0.5478672099999999  0.6234226400000000  0.2322294400000000   0.5478672099999999  0.8765773600000000  0.7322294400000000   0.4521327900000000  0.3765773600000000  0.7677705600000000   0.0159049500000000  0.1455588300000000  0.7131785400000000   0.9840950500000000  0.6455588299999999  0.7868214600000000   0.9840950500000000  0.8544411700000000  0.2868214600000000   0.0159049500000000  0.3544411700000000  0.2131785400000000   0.3793185400000000  0.2464208400000000  0.9433115100000000   0.6206814600000000  0.7464208400000000  0.5566884900000000   0.6206814600000000  0.7535791600000000  0.0566884900000000   0.3793185400000000  0.2535791600000000  0.4433115100000000   0.1364136500000000  0.7752497300000000  0.9722603500000000   0.8635863500000001  0.2752497300000000  0.5277396500000000   0.8635863500000001  0.2247502700000000  0.0277396500000000   0.1364136500000000  0.7247502699999999  0.4722603500000000   0.0270519200000000  0.8165945200000000  0.6818346100000000   0.9729480800000000  0.3165945200000000  0.8181653900000000   0.9729480800000000  0.1834054800000000  0.3181653900000000   0.0270519200000000  0.6834054800000000  0.1818346100000000   0.4025143400000000  0.7046592600000000  0.7770761900000001   0.5974856600000000  0.2046592600000000  0.7229238099999999   0.5974856600000000  0.2953407400000000  0.2229238100000000   0.4025143400000000  0.7953407400000000  0.2770761900000000vasp-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