# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/61e15d44-52c2-4122-a326-4edc12f11526/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 Sr3(SiAs2)2 / C2/c (15) / materials id 11677](https://mdr.nims.go.jp/datasets/5f6ce62f-5ec4-45ce-b088-0abf50d41376)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 Si As Sr   1.0     9.1189781900000000    0.0000000000000000   -0.0020247700000000     0.0000000000000000   16.8106711799999999    0.0000000000000000    -3.9313317600000000    0.0000000000000000    6.1807830800000003 Si As Sr   8  16  12Direct   0.8473529200000001  0.6789595800000000  0.6546039900000000   0.1526470800000000  0.6789595800000000  0.8453960100000000   0.6526470799999999  0.8210404200000000  0.3453960100000000   0.3473529200000000  0.8210404200000000  0.1546039900000000   0.3473529200000000  0.1789595800000000  0.6546039900000000   0.6526470799999999  0.1789595800000000  0.8453960100000000   0.1526470800000000  0.3210404200000000  0.3453960100000000   0.8473529200000001  0.3210404200000000  0.1546039900000000   0.7543122400000000  0.8031332700000000  0.7213588500000000   0.2456877600000000  0.8031332700000000  0.7786411500000000   0.2447183600000000  0.5655756599999999  0.7517638600000001   0.7552816400000000  0.5655756599999999  0.7482361399999999   0.2552816400000000  0.9344243400000000  0.2482361400000000   0.7447183600000000  0.9344243400000000  0.2517638600000000   0.2543122400000000  0.6968667300000000  0.2213588500000000   0.7456877600000000  0.6968667300000000  0.2786411500000000   0.2543122400000000  0.3031332700000000  0.7213588500000000   0.7456877600000000  0.3031332700000000  0.7786411500000000   0.7447183600000000  0.0655756600000000  0.7517638600000001   0.2552816400000000  0.0655756600000000  0.7482361399999999   0.7552816400000000  0.4344243400000000  0.2482361400000000   0.2447183600000000  0.4344243400000000  0.2517638600000000   0.7543122400000000  0.1968667300000000  0.2213588500000000   0.2456877600000000  0.1968667300000000  0.2786411500000000   0.5000000000000000  0.5583388700000000  0.2500000000000000   0.0000000000000000  0.9416611300000000  0.7500000000000000   0.5000000000000000  0.9338356800000001  0.7500000000000000   0.0000000000000000  0.5661643199999999  0.2500000000000000   0.5000000000000000  0.6857616500000000  0.7500000000000000   0.0000000000000000  0.8142383500000000  0.2500000000000000   0.0000000000000000  0.0583388700000000  0.2500000000000000   0.5000000000000000  0.4416611300000000  0.7500000000000000   0.0000000000000000  0.4338356800000000  0.7500000000000000   0.5000000000000000  0.0661643200000000  0.2500000000000000   0.0000000000000000  0.1857616500000000  0.7500000000000000   0.5000000000000000  0.3142383500000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     3 0.000 0.000 0.000