# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06b60589-2881-4f37-b97b-75a0f27b6d30/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 Na2SnSe3 / P2_1/c (14) / materials id 568543](https://mdr.nims.go.jp/datasets/fbd7ef93-8b41-41f6-ae85-e34030481467)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 Na Sn Se   1.0     7.1042415400000003    0.0000000000000000    0.0317826300000000     0.0000000000000000   16.3256205600000008    0.0000000000000000    -2.3092348000000000    0.0000000000000000    5.6177947699999997 Na Sn Se   8   4  12Direct   0.7633408699999999  0.0222424000000000  0.6813982500000000   0.4475036900000000  0.3329886900000000  0.4881164900000000   0.7633408699999999  0.4777576000000000  0.1813982500000000   0.2366591300000000  0.9777576000000000  0.3186017500000000   0.5524963100000000  0.8329886900000000  0.0118835100000000   0.2366591300000000  0.5222424000000000  0.8186017500000000   0.5524963100000000  0.6670113100000000  0.5118835100000000   0.4475036900000000  0.1670113100000000  0.9881164900000000   0.9618927300000000  0.6649855400000000  0.1268163200000000   0.9618927300000000  0.8350144600000000  0.6268163200000000   0.0381072700000000  0.3350144600000000  0.8731836800000000   0.0381072700000000  0.1649855400000000  0.3731836800000000   0.5894088200000001  0.8542163899999999  0.5304246600000000   0.5894088200000001  0.6457836100000001  0.0304246600000000   0.4105911800000000  0.3542163900000000  0.9695753400000000   0.7957625800000000  0.4487355800000000  0.6838652000000001   0.0307123800000000  0.8170673300000000  0.2387802900000000   0.0307123800000000  0.6829326700000000  0.7387802900000000   0.7957625800000000  0.0512644200000000  0.1838652000000000   0.2042374200000000  0.5512644200000000  0.3161348000000000   0.9692876200000000  0.3170673300000000  0.2612197100000000   0.4105911800000000  0.1457836100000000  0.4695753400000000   0.2042374200000000  0.9487355800000000  0.8161347999999999   0.9692876200000000  0.1829326700000000  0.7612197100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     3     1     3 0.000 0.000 0.000