# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f180bb6-da67-468b-bcce-c91180942c79/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 Sr4Al14O25 / Pmma (51) / materials id 5512](https://mdr.nims.go.jp/datasets/cde6f8b0-09bd-4e4a-9026-eb36e5f9f97b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  50</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  28</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 O Al Sr   1.0    24.7455040500000010    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5033362100000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8916164899999997 O Al Sr  50  28   8Direct   0.7500000000000000  0.5000000000000000  0.1087615400000000   0.2500000000000000  0.5000000000000000  0.8912384600000000   0.4568026900000000  0.6629775200000000  0.1506636300000000   0.0431973100000000  0.3370224800000000  0.1506636300000000   0.5431973100000000  0.6629775200000000  0.8493363700000001   0.9568026900000000  0.3370224800000000  0.8493363700000001   0.5431973100000000  0.3370224800000000  0.8493363700000001   0.9568026900000000  0.6629775200000000  0.8493363700000001   0.4568026900000000  0.3370224800000000  0.1506636300000000   0.0431973100000000  0.6629775200000000  0.1506636300000000   0.6649047200000000  0.0000000000000000  0.5774848200000000   0.8350952800000000  0.0000000000000000  0.5774848200000000   0.3350952800000000  0.0000000000000000  0.4225151800000000   0.1649047200000000  0.0000000000000000  0.4225151800000000   0.5495137200000000  0.5000000000000000  0.3236291400000000   0.9504862800000000  0.5000000000000000  0.3236291400000000   0.4504862800000000  0.5000000000000000  0.6763708600000000   0.0495137200000000  0.5000000000000000  0.6763708600000000   0.5392045400000001  0.0000000000000000  0.8288458000000000   0.9607954600000000  0.0000000000000000  0.8288458000000000   0.4607954600000000  0.0000000000000000  0.1711542000000000   0.0392045400000000  0.0000000000000000  0.1711542000000000   0.7500000000000000  0.2312310500000000  0.4767160500000000   0.7500000000000000  0.7687689500000000  0.4767160500000000   0.2500000000000000  0.2312310500000000  0.5232839500000002   0.2500000000000000  0.7687689500000000  0.5232839500000002   0.3102537400000000  0.7723023200000000  0.0192927700000000   0.1897462600000000  0.2276976800000000  0.0192927700000000   0.6897462599999999  0.7723023200000000  0.9807072300000000   0.8102537400000001  0.2276976800000000  0.9807072300000000   0.6897462599999999  0.2276976800000000  0.9807072300000000   0.8102537400000001  0.7723023200000000  0.9807072300000000   0.3102537400000000  0.2276976800000000  0.0192927700000000   0.1897462600000000  0.7723023200000000  0.0192927700000000   0.3628941800000000  0.6748763099999999  0.5021361100000000   0.1371058200000000  0.3251236900000000  0.5021361100000000   0.0430610200000000  0.8413241600000000  0.6774384300000000   0.4569389800000000  0.1586758400000000  0.6774384300000000   0.9569389800000000  0.8413241600000000  0.3225615700000000   0.5430610200000000  0.1586758400000000  0.3225615700000000   0.9569389800000000  0.1586758400000000  0.3225615700000000   0.5430610200000000  0.8413241600000000  0.3225615700000000   0.0430610200000000  0.1586758400000000  0.6774384300000000   0.4569389800000000  0.8413241600000000  0.6774384300000000   0.1371058200000000  0.6748763099999999  0.5021361100000000   0.3628941800000000  0.3251236900000000  0.5021361100000000   0.8628941800000001  0.6748763099999999  0.4978638900000000   0.6371058199999999  0.3251236900000000  0.4978638900000000   0.8628941800000001  0.3251236900000000  0.4978638900000000   0.6371058199999999  0.6748763099999999  0.4978638900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8324664800000000  0.0000000000000000   0.0000000000000000  0.1675335200000000  0.0000000000000000   0.5000000000000000  0.1675335200000000  0.0000000000000000   0.0000000000000000  0.8324664800000000  0.0000000000000000   0.7500000000000000  0.2960941500000000  0.1296046600000000   0.7500000000000000  0.7039058499999999  0.1296046600000000   0.2500000000000000  0.2960941500000000  0.8703953400000000   0.2500000000000000  0.7039058499999999  0.8703953400000000   0.4339163800000000  0.6778122900000000  0.4932301800000000   0.0660836200000000  0.3221877100000000  0.4932301800000000   0.5660836200000000  0.6778122900000000  0.5067698199999999   0.9339163800000000  0.3221877100000000  0.5067698199999999   0.5660836200000000  0.3221877100000000  0.5067698199999999   0.9339163800000000  0.6778122900000000  0.5067698199999999   0.4339163800000000  0.3221877100000000  0.4932301800000000   0.0660836200000000  0.6778122900000000  0.4932301800000000   0.3148713500000000  0.8051611599999999  0.3741517700000000   0.1851286500000000  0.1948388400000000  0.3741517700000000   0.6851286500000000  0.8051611599999999  0.6258482300000000   0.8148713500000000  0.1948388400000000  0.6258482300000000   0.6851286500000000  0.1948388400000000  0.6258482300000000   0.8148713500000000  0.8051611599999999  0.6258482300000000   0.3148713500000000  0.1948388400000000  0.3741517700000000   0.1851286500000000  0.8051611599999999  0.3741517700000000   0.6204654100000000  0.0000000000000000  0.1113535900000000   0.8795345900000000  0.0000000000000000  0.1113535900000000   0.3795345900000000  0.0000000000000000  0.8886464100000000   0.1204654100000000  0.0000000000000000  0.8886464100000000   0.6381720799999999  0.5000000000000000  0.0397781400000000   0.8618279200000000  0.5000000000000000  0.0397781400000000   0.3618279200000000  0.5000000000000000  0.9602218600000000   0.1381720800000000  0.5000000000000000  0.9602218600000000vasp-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     1     2     4 0.000 0.000 0.000