# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12c9ed93-5d9c-45e2-8d04-33ac1280b8ff/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 Na2Sn4O9 / P-3c1 (165) / materials id 762258](https://mdr.nims.go.jp/datasets/d68a8ed4-f4d2-4759-9f10-a1b7acac88ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     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>  32</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>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     5.4469794199999999    0.0000000000000000    0.0000000000000000    -2.7234897100000000    4.7172225499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5461344500000003 Na Sn O   4   8  18Direct   0.0000000000000000  0.0000000000000000  0.3522942600000000   0.0000000000000000  0.0000000000000000  0.1477057400000000   0.0000000000000000  0.0000000000000000  0.8522942600000000   0.0000000000000000  0.0000000000000000  0.6477057399999999   0.3333333300000000  0.6666666700000000  0.1879132800000000   0.3333333300000000  0.6666666700000000  0.4753800100000000   0.3333333300000000  0.6666666700000000  0.6879132800000001   0.3333333300000000  0.6666666700000000  0.9753800100000000   0.6666666700000000  0.3333333300000000  0.3120867200000000   0.6666666700000000  0.3333333300000000  0.8120867200000000   0.6666666700000000  0.3333333300000000  0.0246199900000000   0.6666666700000000  0.3333333300000000  0.5246199899999999   0.0000000000000000  0.3377321700000000  0.7500000000000000   0.0405041500000000  0.3989870800000000  0.0796910500000000   0.3584829300000000  0.3989870800000000  0.5796910500000000   0.0000000000000000  0.6622678300000000  0.2500000000000000   0.0405041500000000  0.6415170700000000  0.5796910500000000   0.3584829300000000  0.9594958500000000  0.0796910500000000   0.3377321700000000  0.0000000000000000  0.7500000000000000   0.3989870800000000  0.0405041500000000  0.4203089500000000   0.6010129200000001  0.6415170700000000  0.0796910500000000   0.3377321700000000  0.3377321700000000  0.2500000000000000   0.3989870800000000  0.3584829300000000  0.9203089500000000   0.6010129200000001  0.9594958500000000  0.5796910500000000   0.6622678300000000  0.0000000000000000  0.2500000000000000   0.6415170700000000  0.0405041500000000  0.9203089500000000   0.9594958500000000  0.3584829300000000  0.4203089500000000   0.6415170700000000  0.6010129200000001  0.4203089500000000   0.6622678300000000  0.6622678300000000  0.7500000000000000   0.9594958500000000  0.6010129200000001  0.9203089500000000vasp-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     4     1 0.000 0.000 0.000