# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8c19dbe-85bc-4807-a717-6bd88f34cfb1/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 Na2SnO3 / C2/m (12) / materials id 754745](https://mdr.nims.go.jp/datasets/2a6232aa-6579-4caa-a218-690380785389)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>    <rc><c>  48</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 Sn O   1.0     5.5586584400000003    0.0000000000000000   -0.0049523100000000     0.0000000000000000    9.6121900799999995    0.0000000000000000    -1.8859664400000000    0.0000000000000000    5.4670090299999998 Na Sn O   8   4  12Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6584032500000000  0.0000000000000000   0.0000000000000000  0.8415967500000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1584032500000000  0.0000000000000000   0.5000000000000000  0.3415967500000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8326502600000000  0.5000000000000000   0.0000000000000000  0.6673497400000000  0.5000000000000000   0.0000000000000000  0.3326502600000000  0.5000000000000000   0.5000000000000000  0.1673497400000000  0.5000000000000000   0.7571786100000000  0.6842048900000000  0.7127694099999999   0.7428213900000000  0.8157951100000000  0.2872305900000000   0.7961362100000000  0.5000000000000000  0.2864034800000000   0.7571786100000000  0.3157951100000000  0.7127694099999999   0.7428213900000000  0.1842048900000000  0.2872305900000000   0.7038637900000000  0.0000000000000000  0.7135965200000001   0.2571786100000000  0.1842048900000000  0.7127694099999999   0.2428213900000000  0.3157951100000000  0.2872305900000000   0.2961362100000000  0.0000000000000000  0.2864034800000000   0.2571786100000000  0.8157951100000000  0.7127694099999999   0.2428213900000000  0.6842048900000000  0.2872305900000000   0.2038637900000000  0.5000000000000000  0.7135965200000001vasp-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     4 0.000 0.000 0.000