# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4387ea17-dd5f-4319-b66a-fccda3633f9d/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 Na2Si3O7 / P2_1/c (14) / materials id 556198](https://mdr.nims.go.jp/datasets/17fb399c-94f5-49e8-a438-1e326eeef381)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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/POSCAR-unitcell Na Si O   1.0     7.2437047699999999    0.0000000000000000   -0.0033057300000000     0.0000000000000000   10.6362753300000001    0.0000000000000000    -4.9804846100000004    0.0000000000000000    8.5057390700000006 Na Si O   8  12  28Direct   0.7130740099999999  0.6975024900000000  0.6204260100000001   0.7501033100000000  0.0619103600000000  0.5718511200000000   0.7501033100000000  0.4380896400000000  0.0718511200000000   0.2498966900000000  0.5619103599999999  0.9281488800000000   0.7130740099999999  0.8024975100000000  0.1204260100000000   0.2498966900000000  0.9380896400000001  0.4281488800000000   0.2869259900000000  0.3024975100000000  0.3795739900000000   0.2869259900000000  0.1975024900000000  0.8795739900000000   0.8794376600000000  0.1842681800000000  0.9760349300000000   0.6637386900000000  0.5678355500000001  0.3147569500000000   0.1205623400000000  0.8157318200000000  0.0239650700000000   0.2207522700000000  0.6049300799999999  0.2730669800000000   0.7792477300000000  0.1049300800000000  0.2269330200000000   0.2207522700000000  0.8950699200000000  0.7730669800000000   0.8794376600000000  0.3157318200000000  0.4760349300000000   0.6637386900000000  0.9321644500000000  0.8147569500000000   0.1205623400000000  0.6842681800000000  0.5239650700000000   0.7792477300000000  0.3950699200000000  0.7269330199999999   0.3362613100000000  0.4321644500000000  0.6852430500000000   0.3362613100000000  0.0678355500000000  0.1852430500000000   0.1272697400000000  0.1439943800000000  0.0462590100000000   0.8276431200000001  0.2941694500000000  0.6180616900000000   0.6001651200000000  0.8942143800000000  0.6412655300000000   0.6001651200000000  0.6057856200000000  0.1412655300000000   0.1723568800000000  0.7941694500000001  0.8819383100000000   0.1072185000000000  0.0261537200000000  0.7456765800000000   0.1723568800000000  0.7058305499999999  0.3819383100000000   0.5145103900000000  0.3996338500000000  0.6331485900000000   0.8727302600000000  0.8560056200000000  0.9537409900000000   0.2846858200000000  0.9153112400000000  0.1544420000000000   0.2846858200000000  0.5846887599999999  0.6544420000000000   0.4854896100000000  0.8996338500000000  0.8668514100000000   0.3998348800000000  0.1057856200000000  0.3587344700000000   0.5145103900000000  0.1003661500000000  0.1331485900000000   0.8927815000000000  0.9738462800000000  0.2543234200000000   0.1481544400000000  0.8201956699999999  0.6063348800000000   0.8727302600000000  0.6439943800000000  0.4537409900000000   0.7153141800000000  0.4153112400000000  0.3455580000000000   0.1481544400000000  0.6798043300000001  0.1063348800000000   0.1072185000000000  0.4738462800000000  0.2456765800000000   0.7153141800000000  0.0846887600000000  0.8455580000000000   0.1272697400000000  0.3560056200000000  0.5462590100000000   0.8927815000000000  0.5261537199999999  0.7543234200000000   0.8276431200000001  0.2058305500000000  0.1180616900000000   0.4854896100000000  0.6003661499999999  0.3668514100000000   0.8518455600000000  0.3201956700000000  0.8936651200000000   0.8518455600000000  0.1798043300000000  0.3936651200000000   0.3998348800000000  0.3942143800000000  0.8587344700000000vasp-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     3     2     2 0.000 0.000 0.000