# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/558d35fd-db0f-4a60-889a-9471c1b4325d/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 Sr3AlSb3 / Cmce (64) / materials id 17667](https://mdr.nims.go.jp/datasets/d6b5e3c9-ff0a-46a8-8905-90a198ab4bb8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 312.390000     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 Al Sr Sb   1.0    20.3037907599999983    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8531737000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5032429900000004 Al Sr Sb   8  24  24Direct   0.4141301500000000  0.5000000000000000  0.0000000000000000   0.0858698500000000  0.5000000000000000  0.5000000000000000   0.0858698500000000  0.0000000000000000  0.0000000000000000   0.4141301500000000  0.0000000000000000  0.5000000000000000   0.9141301500000000  0.0000000000000000  0.0000000000000000   0.5858698500000000  0.0000000000000000  0.5000000000000000   0.5858698500000000  0.5000000000000000  0.0000000000000000   0.9141301500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.8099308300000000  0.3531926800000000   0.0000000000000000  0.3099308300000000  0.1468073200000000   0.0000000000000000  0.6900691700000000  0.8531926800000000   0.0000000000000000  0.1900691700000000  0.6468073200000000   0.3239369900000000  0.8014062800000000  0.8702507600000000   0.1760630100000000  0.8014062800000000  0.6297492400000000   0.1760630100000000  0.1985937200000000  0.3702507600000000   0.3239369900000000  0.1985937200000000  0.1297492400000000   0.1760630100000000  0.6985937200000000  0.1297492400000000   0.3239369900000000  0.6985937200000000  0.3702507600000000   0.3239369900000000  0.3014062800000000  0.6297492400000000   0.1760630100000000  0.3014062800000000  0.8702507600000000   0.5000000000000000  0.3099308300000000  0.3531926800000000   0.5000000000000000  0.8099308300000000  0.1468073200000000   0.5000000000000000  0.1900691700000000  0.8531926800000000   0.5000000000000000  0.6900691700000000  0.6468073200000000   0.8239369900000000  0.3014062800000000  0.8702507600000000   0.6760630100000000  0.3014062800000000  0.6297492400000000   0.6760630100000000  0.6985937200000000  0.3702507600000000   0.8239369900000000  0.6985937200000000  0.1297492400000000   0.6760630100000000  0.1985937200000000  0.1297492400000000   0.8239369900000000  0.1985937200000000  0.3702507600000000   0.8239369900000000  0.8014062800000000  0.6297492400000000   0.6760630100000000  0.8014062800000000  0.8702507600000000   0.0000000000000000  0.2856347100000000  0.3918319000000000   0.0000000000000000  0.7856347100000001  0.1081681000000000   0.0000000000000000  0.2143652900000000  0.8918319000000000   0.0000000000000000  0.7143652899999999  0.6081681000000000   0.3394984300000000  0.2871269600000000  0.8772792200000000   0.1605015700000000  0.2871269600000000  0.6227207800000000   0.1605015700000000  0.7128730400000001  0.3772792200000000   0.3394984300000000  0.7128730400000001  0.1227207800000000   0.1605015700000000  0.2128730400000000  0.1227207800000000   0.3394984300000000  0.2128730400000000  0.3772792200000000   0.3394984300000000  0.7871269599999999  0.6227207800000000   0.1605015700000000  0.7871269599999999  0.8772792200000000   0.5000000000000000  0.7856347100000001  0.3918319000000000   0.5000000000000000  0.2856347100000000  0.1081681000000000   0.5000000000000000  0.7143652899999999  0.8918319000000000   0.5000000000000000  0.2143652900000000  0.6081681000000000   0.8394984300000000  0.7871269599999999  0.8772792200000000   0.6605015700000000  0.7871269599999999  0.6227207800000000   0.6605015700000000  0.2128730400000000  0.3772792200000000   0.8394984300000000  0.2128730400000000  0.1227207800000000   0.6605015700000000  0.7128730400000001  0.1227207800000000   0.8394984300000000  0.7128730400000001  0.3772792200000000   0.8394984300000000  0.2871269600000000  0.6227207800000000   0.6605015700000000  0.2871269600000000  0.8772792200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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     3     1 0.000 0.000 0.000