# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5511e50-9096-4ba7-923b-45064c221aa3/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 Sr5(AlSb3)2 / Pnma (62) / materials id 28392](https://mdr.nims.go.jp/datasets/51c13a54-4de4-4d42-967f-067628e1ac7f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  40</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    12.0144017699999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2924875799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3983601599999993 Al Sr Sb   8  20  24Direct   0.6849014600000001  0.7500000000000000  0.7958196700000000   0.3150985400000000  0.2500000000000000  0.2041803300000000   0.8150985400000000  0.2500000000000000  0.2958196700000000   0.1849014600000000  0.7500000000000000  0.7041803300000000   0.9248227700000000  0.2500000000000000  0.0620125500000000   0.0751772300000000  0.7500000000000000  0.9379874500000001   0.4248227700000000  0.2500000000000000  0.4379874500000000   0.5751772300000000  0.7500000000000000  0.5620125499999999   0.1668925200000000  0.4804731500000000  0.5367262699999999   0.5823527100000000  0.4700954800000000  0.2618502600000000   0.9176472900000000  0.5299045200000000  0.7618502600000000   0.0823527100000000  0.0299045200000000  0.2381497400000000   0.8331074800000000  0.9804731500000000  0.4632737300000000   0.8418700600000000  0.7500000000000000  0.1868682100000000   0.3331074800000000  0.5195268500000000  0.0367262700000000   0.6668925200000000  0.0195268500000000  0.9632737300000001   0.1668925200000000  0.0195268500000000  0.5367262699999999   0.8331074800000000  0.5195268500000000  0.4632737300000000   0.6668925200000000  0.4804731500000000  0.9632737300000001   0.3331074800000000  0.9804731500000000  0.0367262700000000   0.9176472900000000  0.9700954800000000  0.7618502600000000   0.0823527100000000  0.4700954800000000  0.2381497400000000   0.4176472900000000  0.5299045200000000  0.7381497400000000   0.5823527100000000  0.0299045200000000  0.2618502600000000   0.6581299400000000  0.2500000000000000  0.6868682100000000   0.3418700600000000  0.7500000000000000  0.3131317900000000   0.1581299400000000  0.2500000000000000  0.8131317900000000   0.4176472900000000  0.9700954800000000  0.7381497400000000   0.6443040300000000  0.7500000000000000  0.3728522700000000   0.8556959700000000  0.2500000000000000  0.8728522700000000   0.1443040300000000  0.7500000000000000  0.1271477300000000   0.3556959700000000  0.2500000000000000  0.6271477300000000   0.6709632999999999  0.9442717000000000  0.6650584100000000   0.3290367000000000  0.4442717000000000  0.3349415900000000   0.1709633000000000  0.5557283000000000  0.8349415900000000   0.8290367000000000  0.0557283000000000  0.1650584100000000   0.3290367000000000  0.0557283000000000  0.3349415900000000   0.6709632999999999  0.5557283000000000  0.6650584100000000   0.8290367000000000  0.4442717000000000  0.1650584100000000   0.1709633000000000  0.9442717000000000  0.8349415900000000   0.3452500100000000  0.7500000000000000  0.5632477400000000   0.6547499900000000  0.2500000000000000  0.4367522600000000   0.8452500100000000  0.7500000000000000  0.9367522600000000   0.1547499900000000  0.2500000000000000  0.0632477400000000   0.5490819800000000  0.7500000000000000  0.1264512900000000   0.4509180200000000  0.2500000000000000  0.8735487100000000   0.0490819800000000  0.7500000000000000  0.3735487100000000   0.9509180200000000  0.2500000000000000  0.6264512900000000   0.9980034000000000  0.7500000000000000  0.5872729500000000   0.0019966000000000  0.2500000000000000  0.4127270500000000   0.4980034000000000  0.7500000000000000  0.9127270500000000   0.5019966000000000  0.2500000000000000  0.0872729500000000vasp-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     2     2     1 0.000 0.000 0.000