# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90efa839-af05-4c78-b61f-687d0d2845d5/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 Na2Si2Se5 / Cmcm (63) / materials id 18562](https://mdr.nims.go.jp/datasets/6a61d15e-bb45-4d58-a5a1-44721a2ef8e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Na Si Se   1.0    13.2880335800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1516119299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8661977899999993 Na Si Se  16  16  40Direct   0.8262504200000000  0.7542347899999999  0.2500000000000000   0.1737495800000000  0.2457652100000000  0.7500000000000000   0.1737495800000000  0.7542347899999999  0.2500000000000000   0.8262504200000000  0.2457652100000000  0.7500000000000000   0.6483374500000000  0.5000000000000000  0.5000000000000000   0.3516625500000000  0.5000000000000000  0.0000000000000000   0.3516625500000000  0.5000000000000000  0.5000000000000000   0.6483374500000000  0.5000000000000000  0.0000000000000000   0.3262504200000000  0.2542347900000000  0.2500000000000000   0.6737495800000000  0.7457652100000001  0.7500000000000000   0.6737495800000000  0.2542347900000000  0.2500000000000000   0.3262504200000000  0.7457652100000001  0.7500000000000000   0.1483374500000000  0.0000000000000000  0.5000000000000000   0.8516625500000000  0.0000000000000000  0.0000000000000000   0.8516625500000000  0.0000000000000000  0.5000000000000000   0.1483374500000000  0.0000000000000000  0.0000000000000000   0.1355756000000000  0.4524941400000000  0.2500000000000000   0.8644244000000000  0.5475058600000000  0.7500000000000000   0.8644244000000000  0.4524941400000000  0.2500000000000000   0.1355756000000000  0.5475058600000000  0.7500000000000000   0.0000000000000000  0.2543760100000000  0.0818461100000000   0.0000000000000000  0.7456239900000000  0.5818461100000001   0.0000000000000000  0.2543760100000000  0.4181538900000000   0.0000000000000000  0.7456239900000000  0.9181538900000000   0.6355756000000000  0.9524941400000000  0.2500000000000000   0.3644244000000000  0.0475058600000000  0.7500000000000000   0.3644244000000000  0.9524941400000000  0.2500000000000000   0.6355756000000000  0.0475058600000000  0.7500000000000000   0.5000000000000000  0.7543760100000000  0.0818461100000000   0.5000000000000000  0.2456239900000000  0.5818461100000001   0.5000000000000000  0.7543760100000000  0.4181538900000000   0.5000000000000000  0.2456239900000000  0.9181538900000000   0.2741785000000000  0.4539012100000000  0.7500000000000000   0.7258215000000000  0.5460987899999998  0.2500000000000000   0.7258215000000000  0.4539012100000000  0.7500000000000000   0.2741785000000000  0.5460987899999998  0.2500000000000000   0.0000000000000000  0.1572021100000000  0.9148925400000000   0.0000000000000000  0.8427978899999999  0.4148925400000000   0.0000000000000000  0.1572021100000000  0.5851074600000000   0.0000000000000000  0.8427978899999999  0.0851074600000000   0.0000000000000000  0.1494647600000000  0.2500000000000000   0.0000000000000000  0.8505352400000000  0.7500000000000000   0.8564440799999999  0.6475073900000000  0.9241293300000000   0.1435559200000000  0.3524926100000000  0.4241293300000000   0.1435559200000000  0.6475073900000000  0.5758706700000000   0.8564440799999999  0.3524926100000000  0.0758706700000000   0.1435559200000000  0.3524926100000000  0.0758706700000000   0.8564440799999999  0.6475073900000000  0.5758706700000000   0.8564440799999999  0.3524926100000000  0.4241293300000000   0.1435559200000000  0.6475073900000000  0.9241293300000000   0.0000000000000000  0.5585821900000000  0.2500000000000000   0.0000000000000000  0.4414178100000000  0.7500000000000000   0.7741785000000000  0.9539012100000001  0.7500000000000000   0.2258215000000000  0.0460987900000000  0.2500000000000000   0.2258215000000000  0.9539012100000001  0.7500000000000000   0.7741785000000000  0.0460987900000000  0.2500000000000000   0.5000000000000000  0.6572021100000001  0.9148925400000000   0.5000000000000000  0.3427978900000000  0.4148925400000000   0.5000000000000000  0.6572021100000001  0.5851074600000000   0.5000000000000000  0.3427978900000000  0.0851074600000000   0.5000000000000000  0.6494647600000000  0.2500000000000000   0.5000000000000000  0.3505352400000000  0.7500000000000000   0.3564440800000000  0.1475073900000000  0.9241293300000000   0.6435559200000001  0.8524926100000000  0.4241293300000000   0.6435559200000001  0.1475073900000000  0.5758706700000000   0.3564440800000000  0.8524926100000000  0.0758706700000000   0.6435559200000001  0.8524926100000000  0.0758706700000000   0.3564440800000000  0.1475073900000000  0.5758706700000000   0.3564440800000000  0.8524926100000000  0.4241293300000000   0.6435559200000001  0.1475073900000000  0.9241293300000000   0.5000000000000000  0.0585821900000000  0.2500000000000000   0.5000000000000000  0.9414178100000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     1     2 0.000 0.000 0.000