# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0fa12af4-b449-43a7-95cb-1d44d0d44bfb/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 Sn(SeO3)2 / P2_1/c (14) / materials id 555682](https://mdr.nims.go.jp/datasets/ca26d391-dee6-453d-ae74-70c27577094e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sn Se O   1.0     4.8088887400000004    0.0000000000000000    0.0246218200000000     0.0000000000000000    8.5871230799999996    0.0000000000000000    -2.5211183099999999    0.0000000000000000    6.5453604199999997 Sn Se O   2   4  12Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1278245700000000  0.8438932800000000  0.3079311500000000   0.1278245700000000  0.6561067199999999  0.8079311499999999   0.8721754300000000  0.1561067200000000  0.6920688500000001   0.8721754300000000  0.3438932800000000  0.1920688500000000   0.4124090900000000  0.9331099200000000  0.2567452500000000   0.7871171299999999  0.3506821500000000  0.7072874499999999   0.1585550600000000  0.1600833800000000  0.9273642900000000   0.8414449400000000  0.6600833800000000  0.5726357100000000   0.5875909100000001  0.0668900800000000  0.7432547500000000   0.4124090900000000  0.5668900800000001  0.7567452500000000   0.8414449400000000  0.8399166200000000  0.0726357100000000   0.2128828700000000  0.8506821500000000  0.7927125500000000   0.7871171299999999  0.1493178500000000  0.2072874500000000   0.5875909100000001  0.4331099200000000  0.2432547500000000   0.2128828700000000  0.6493178500000000  0.2927125500000000   0.1585550600000000  0.3399166200000000  0.4273642900000000vasp-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     4     2     3 0.000 0.000 0.000