# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42ef0292-0d5d-4408-a109-ed035e72c161/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 Na2SiSnCO7 / P2_1/m (11) / materials id 771774](https://mdr.nims.go.jp/datasets/737c2377-a16d-453a-b60a-e677c897e3cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 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>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  56</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 Na Si Sn C O   1.0     5.2765015100000001    0.0000000000000000   -0.0319653400000000     0.0000000000000000    6.6476156700000004    0.0000000000000000    -0.1733408600000000    0.0000000000000000    9.1176611600000008 Na Si Sn C O   4   2   2   2  14Direct   0.2397088200000000  0.0080322400000000  0.7762447400000000   0.2397088200000000  0.4919677600000000  0.7762447400000000   0.7602911800000001  0.5080322400000000  0.2237552600000000   0.7602911800000001  0.9919677600000000  0.2237552600000000   0.7136050500000000  0.2500000000000000  0.5745454100000000   0.2863949500000000  0.7500000000000000  0.4254545900000000   0.7934507600000000  0.7500000000000000  0.6394476600000000   0.2065492400000000  0.2500000000000000  0.3605523400000000   0.7266823600000001  0.7500000000000000  0.9213099600000000   0.2733176400000000  0.2500000000000000  0.0786900400000000   0.3163795900000000  0.2500000000000000  0.9446096100000000   0.9528317900000000  0.7500000000000000  0.8654239000000000   0.5394253500000000  0.7500000000000000  0.8198938800000000   0.8071490900000000  0.0529946900000000  0.6674104599999999   0.8071490900000000  0.4470053100000000  0.6674104599999999   0.1672778700000000  0.7500000000000000  0.5901833500000000   0.3997463200000000  0.2500000000000000  0.5552316400000000   0.6002536800000000  0.7500000000000000  0.4447683600000000   0.8327221300000001  0.2500000000000000  0.4098166500000000   0.1928509100000000  0.5529946900000000  0.3325895400000000   0.1928509100000000  0.9470053100000000  0.3325895400000000   0.4605746500000000  0.2500000000000000  0.1801061200000000   0.0471682100000000  0.2500000000000000  0.1345761000000000   0.6836204100000001  0.7500000000000000  0.0553903900000000vasp-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     3     2 0.000 0.000 0.000