# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52ce9cb2-e100-4f61-8bfc-d8c1d836207f/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 Na4SnO3 / Cc (9) / materials id 28261](https://mdr.nims.go.jp/datasets/08623357-b6ba-4313-98ca-c19e658fd7fd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 Sn   1.0     5.8067901199999996    0.0000000000000000    0.0022939700000000     0.0000000000000000   16.6251567800000011    0.0000000000000000    -2.0098848399999998    0.0000000000000000    5.5208869500000004 O Na Sn  12  16   4Direct   0.2115698600000000  0.1612697900000000  0.0293190900000000   0.7115698600000000  0.3387302100000000  0.5293190900000000   0.2435867800000000  0.0663152300000000  0.4883072600000000   0.7435867800000000  0.4336847700000000  0.9883072600000000   0.7657818900000000  0.0629514700000000  0.0387473200000000   0.2657818900000000  0.4370485300000000  0.5387473199999999   0.7115698600000000  0.6612697900000000  0.0293190900000000   0.2115698600000000  0.8387302100000000  0.5293190900000000   0.7435867800000000  0.5663152300000001  0.4883072600000000   0.2435867800000000  0.9336847699999999  0.9883072600000000   0.2657818900000000  0.5629514700000000  0.0387473200000000   0.7657818900000000  0.9370485300000000  0.5387473199999999   0.9890055400000000  0.4658353400000000  0.7471920100000000   0.0059903500000000  0.0434879600000000  0.7802755200000000   0.9587873200000000  0.3579394800000000  0.3057536500000000   0.4587873200000000  0.1420605200000000  0.8057536500000000   0.0084878000000000  0.2536724700000000  0.7520902100000000   0.5084877999999999  0.2463275300000000  0.2520902100000000   0.5059903500000000  0.4565120400000000  0.2802755200000000   0.4890055400000000  0.0341646600000000  0.2471920100000000   0.4890055400000000  0.9658353400000000  0.7471920100000000   0.5059903500000000  0.5434879600000000  0.7802755200000000   0.4587873200000000  0.8579394800000000  0.3057536500000000   0.9587873200000000  0.6420605200000000  0.8057536500000000   0.5084877999999999  0.7536724700000000  0.7520902100000000   0.0084878000000000  0.7463275300000001  0.2520902100000000   0.0059903500000000  0.9565120400000000  0.2802755200000000   0.9890055400000000  0.5341646600000001  0.2471920100000000   0.0107904800000000  0.1434480800000000  0.2508149500000000   0.5107904800000000  0.3565519200000000  0.7508149500000000   0.5107904800000000  0.6434480800000000  0.2508149500000000   0.0107904800000000  0.8565519200000000  0.7508149500000000vasp-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     1     4 0.000 0.000 0.000