# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5874a98d-3d7c-41f1-b729-3af7ac0c79ff/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 Na2B2S5 / Pnma (62) / materials id 29411](https://mdr.nims.go.jp/datasets/2cd42225-0d4b-4f31-ad73-c1eeaf1ea903)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 B Na S   1.0    12.4293386899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3642348999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2042421799999996 B Na S   8   8  20Direct   0.6210519800000001  0.2500000000000000  0.0978781100000000   0.3789480200000000  0.7500000000000000  0.9021218900000000   0.8789480199999999  0.7500000000000000  0.5978781100000000   0.1210519800000000  0.2500000000000000  0.4021218900000000   0.5126822500000000  0.2500000000000000  0.7918648800000000   0.4873177500000000  0.7500000000000000  0.2081351200000000   0.9873177500000000  0.7500000000000000  0.2918648800000000   0.0126822500000000  0.2500000000000000  0.7081351200000000   0.6666250100000000  0.4957795900000000  0.5084279900000002   0.3333749900000000  0.9957795900000000  0.4915720100000000   0.8333749900000000  0.5042204100000001  0.0084279900000000   0.1666250100000000  0.0042204100000000  0.9915720099999999   0.3333749900000000  0.5042204100000001  0.4915720100000000   0.6666250100000000  0.0042204100000000  0.5084279900000002   0.1666250100000000  0.4957795900000000  0.9915720099999999   0.8333749900000000  0.9957795900000000  0.0084279900000000   0.9922132600000000  0.2500000000000000  0.9217913700000000   0.0077867400000000  0.7500000000000000  0.0782086300000000   0.5077867400000000  0.7500000000000000  0.4217913700000000   0.4922132600000000  0.2500000000000000  0.5782086300000000   0.7278173800000001  0.2500000000000000  0.2416303700000000   0.2721826200000000  0.7500000000000000  0.7583696300000000   0.7721826199999999  0.7500000000000000  0.7416303700000000   0.2278173800000000  0.2500000000000000  0.2583696300000000   0.6478450600000000  0.2500000000000000  0.8788423700000000   0.3521549400000000  0.7500000000000000  0.1211576300000000   0.8521549400000000  0.7500000000000000  0.3788423700000000   0.1478450600000000  0.2500000000000000  0.6211576300000000   0.4022924700000000  0.2500000000000000  0.9363397800000000   0.5977075300000000  0.7500000000000000  0.0636602200000000   0.0977075300000000  0.7500000000000000  0.4363397800000000   0.9022924700000000  0.2500000000000000  0.5636602200000000   0.4819305200000000  0.2500000000000000  0.1598654100000000   0.5180694800000001  0.7500000000000000  0.8401345900000000   0.0180694800000000  0.7500000000000000  0.6598654100000000   0.9819305200000000  0.2500000000000000  0.3401345900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     2 0.000 0.000 0.000