# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a989f74f-b101-44d7-aebb-fe6753146986/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 NaSn2Cl5 / Pnnm (58) / materials id 28947](https://mdr.nims.go.jp/datasets/d58fbb5f-e7de-44c4-a09e-0173f0fe2afc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 = 341.213600     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 Cl Sn   1.0     8.0697592399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9054461600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5114058000000004 Na Cl Sn   4  20   8Direct   0.0000000000000000  0.5000000000000000  0.2532255300000000   0.5000000000000000  0.0000000000000000  0.2467744700000000   0.0000000000000000  0.5000000000000000  0.7467744700000001   0.5000000000000000  0.0000000000000000  0.7532255300000000   0.1625222900000000  0.6056925500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7113175700000001   0.0000000000000000  0.0000000000000000  0.7886824299999999   0.5000000000000000  0.5000000000000000  0.2886824300000000   0.0000000000000000  0.0000000000000000  0.2113175700000000   0.8374777099999999  0.3943074500000000  0.5000000000000000   0.3374777100000000  0.1056925500000000  0.0000000000000000   0.1697187000000000  0.2925965400000000  0.7250691200000000   0.8302813000000000  0.7074034600000000  0.2749308800000000   0.3302813000000000  0.7925965400000000  0.2250691200000000   0.1697187000000000  0.2925965400000000  0.2749308800000000   0.6697187000000000  0.2074034600000000  0.2250691200000000   0.8302813000000000  0.7074034600000000  0.7250691200000000   0.6697187000000000  0.2074034600000000  0.7749308800000000   0.6846742299999999  0.9299368800000000  0.5000000000000000   0.3302813000000000  0.7925965400000000  0.7749308800000000   0.8153257700000001  0.4299368800000000  0.0000000000000000   0.3153257700000000  0.0700631200000000  0.5000000000000000   0.1846742300000000  0.5700631199999999  0.0000000000000000   0.6625222900000001  0.8943074500000000  0.0000000000000000   0.9672054100000000  0.8274992200000000  0.0000000000000000   0.0330906900000000  0.1732876300000000  0.5000000000000000   0.5330906900000000  0.3267123700000000  0.0000000000000000   0.9669093100000000  0.8267123700000000  0.5000000000000000   0.4669093100000000  0.6732876300000000  0.0000000000000000   0.5327945900000000  0.3274992200000000  0.5000000000000000   0.0327945900000000  0.1725007800000000  0.0000000000000000   0.4672054100000000  0.6725007800000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     2 0.000 0.000 0.000