# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5897438-fe81-410b-a243-fa0551f977bd/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 Na3SiH3O5 / P2_1/c (14) / materials id 707333](https://mdr.nims.go.jp/datasets/d6fd2eb6-cd49-45bf-95cf-4ff5e1ed2cb4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 H O   1.0     7.8042047200000004    0.0000000000000000    0.0005899800000000     0.0000000000000000    5.9482098299999997    0.0000000000000000    -2.8918535599999999    0.0000000000000000   10.7787842699999992 Na Si H O  12   4  12  20Direct   0.7555019600000000  0.4804569000000000  0.1672597700000000   0.2444980400000000  0.9804569000000000  0.3327402300000000   0.2444980400000000  0.5195430999999999  0.8327402300000000   0.7555019600000000  0.0195431000000000  0.6672597700000000   0.6002325500000000  0.1913360100000000  0.9344683000000000   0.3997674500000000  0.6913360100000000  0.5655317000000000   0.3997674500000000  0.8086639900000000  0.0655317000000000   0.6002325500000000  0.3086639900000000  0.4344683000000000   0.0192136000000000  0.7421189600000000  0.0624002600000000   0.9807863999999999  0.2421189600000000  0.4375997400000000   0.9807863999999999  0.2578810400000000  0.9375997400000000   0.0192136000000000  0.7578810400000000  0.5624002600000000   0.3108058900000000  0.2917483600000000  0.1362434500000000   0.6891941100000001  0.7917483600000000  0.3637565500000000   0.6891941100000001  0.7082516400000001  0.8637565500000000   0.3108058900000000  0.2082516400000000  0.6362434500000000   0.4216275400000000  0.5813399400000000  0.3279247000000000   0.5783724600000000  0.0813399400000000  0.1720753000000000   0.5783724600000000  0.4186600600000000  0.6720752999999999   0.4216275400000000  0.9186600600000000  0.8279247000000001   0.0202493000000000  0.1146148300000000  0.1722937400000000   0.9797507000000000  0.6146148300000001  0.3277062600000000   0.9797507000000000  0.8853851699999999  0.8277062600000000   0.0202493000000000  0.3853851700000000  0.6722937400000000   0.8415754200000000  0.0223041200000000  0.2156276500000000   0.1584245800000000  0.5223041200000000  0.2843723500000000   0.1584245800000000  0.9776958800000000  0.7843723499999999   0.8415754200000000  0.4776958800000000  0.7156276500000001   0.5139535000000000  0.2213850500000000  0.1203953400000000   0.4860465000000000  0.7213850500000001  0.3796046600000000   0.4860465000000000  0.7786149500000000  0.8796046600000000   0.5139535000000000  0.2786149500000000  0.6203953400000000   0.2330160300000000  0.4880421400000000  0.0362213300000000   0.7669839700000000  0.9880421400000000  0.4637786700000000   0.7669839700000000  0.5119578600000000  0.9637786699999999   0.2330160300000000  0.0119578600000000  0.5362213300000001   0.1861980200000000  0.0649090200000000  0.1111144900000000   0.8138019800000000  0.5649090200000000  0.3888855100000000   0.8138019800000000  0.9350909800000000  0.8888855100000000   0.1861980200000000  0.4350909800000000  0.6111144900000001   0.3344714500000000  0.3689873700000000  0.2817526800000000   0.6655285500000000  0.8689873700000000  0.2182473200000000   0.6655285500000000  0.6310126300000001  0.7182473200000000   0.3344714500000000  0.1310126300000000  0.7817526800000000   0.9319980500000000  0.1486213500000000  0.2232433800000000   0.0680019500000000  0.6486213500000000  0.2767566200000000   0.0680019500000000  0.8513786500000000  0.7767566200000000   0.9319980500000000  0.3513786500000000  0.7232433800000000vasp-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     3     2 0.000 0.000 0.000