# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c33da550-0e3c-4569-b250-4f2300d57c85/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 Na2Mn2S3 / C2/c (15) / materials id 28079](https://mdr.nims.go.jp/datasets/77eccb02-9a43-48db-86c0-3eb7537abb03)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 350.823200     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 S Mn   1.0    14.0574812500000004    0.0000000000000000    0.6911121400000000     0.0000000000000000   12.4978226100000001    0.0000000000000000    -2.6726600000000000    0.0000000000000000    5.2297940599999997 Na S Mn  16  24  16Direct   0.5995968600000000  0.4153298200000000  0.0525647800000000   0.4004031400000000  0.4153298200000000  0.4474352200000000   0.4004031400000000  0.5846701800000000  0.9474352200000000   0.5995968600000000  0.5846701800000000  0.5525647800000000   0.0000000000000000  0.7091380000000000  0.2500000000000000   0.0000000000000000  0.2908620000000000  0.7500000000000000   0.0000000000000000  0.4371854900000000  0.2500000000000000   0.0000000000000000  0.5628145099999999  0.7500000000000000   0.0995968600000000  0.9153298200000000  0.0525647800000000   0.9004031400000000  0.9153298200000000  0.4474352200000000   0.9004031400000000  0.0846701800000000  0.9474352200000000   0.0995968600000000  0.0846701800000000  0.5525647800000000   0.5000000000000000  0.2091380000000000  0.2500000000000000   0.5000000000000000  0.7908620000000000  0.7500000000000000   0.5000000000000000  0.9371854900000000  0.2500000000000000   0.5000000000000000  0.0628145100000000  0.7500000000000000   0.3848720900000000  0.3710971800000000  0.9370167000000000   0.3848720900000000  0.6289028200000000  0.4370167000000000   0.6151279100000000  0.6289028200000000  0.0629833000000000   0.1407192100000000  0.2896444100000000  0.5492852699999999   0.8592807900000000  0.2896444100000000  0.9507147300000000   0.8592807900000000  0.7103555900000000  0.4507147300000000   0.6151279100000000  0.3710971800000000  0.5629833000000000   0.1407192100000000  0.7103555900000000  0.0492852700000000   0.1825248200000000  0.4262385400000000  0.1025762300000000   0.8174751800000000  0.4262385400000000  0.3974237700000000   0.8174751800000000  0.5737614600000001  0.8974237700000000   0.1825248200000000  0.5737614600000001  0.6025762299999999   0.8848720900000000  0.8710971800000000  0.9370167000000000   0.8848720900000000  0.1289028200000000  0.4370167000000000   0.1151279100000000  0.1289028200000000  0.0629833000000000   0.6407192100000000  0.7896444100000000  0.5492852699999999   0.3592807900000000  0.7896444100000000  0.9507147300000000   0.3592807900000000  0.2103555900000000  0.4507147300000000   0.1151279100000000  0.8710971800000000  0.5629833000000000   0.6407192100000000  0.2103555900000000  0.0492852700000000   0.6825248200000000  0.9262385399999999  0.1025762300000000   0.3174751800000000  0.9262385399999999  0.3974237700000000   0.3174751800000000  0.0737614600000000  0.8974237700000000   0.6825248200000000  0.0737614600000000  0.6025762299999999   0.2019457200000000  0.7318537300000000  0.7704681500000000   0.7980542800000000  0.2681462700000000  0.2295318500000000   0.2019457200000000  0.2681462700000000  0.2704681500000000   0.2201850200000000  0.4209005500000000  0.7862947200000000   0.7798149800000000  0.4209005500000000  0.7137052800000000   0.7798149800000000  0.5790994500000000  0.2137052800000000   0.2201850200000000  0.5790994500000000  0.2862947200000000   0.7980542800000000  0.7318537300000000  0.7295318500000000   0.7019457200000000  0.2318537300000000  0.7704681500000000   0.2980542800000000  0.7681462700000000  0.2295318500000000   0.7019457200000000  0.7681462700000000  0.2704681500000000   0.7201850200000000  0.9209005500000000  0.7862947200000000   0.2798149800000000  0.9209005500000000  0.7137052800000000   0.2798149800000000  0.0790994500000000  0.2137052800000000   0.7201850200000000  0.0790994500000000  0.2862947200000000   0.2980542800000000  0.2318537300000000  0.7295318500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     3 0.000 0.000 0.000