# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/807dbcc0-1e7f-4cd2-86b4-3d61f6b7c3a4/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 SrAl2SiN2O3 / P2_12_12_1 (19) / materials id 554390](https://mdr.nims.go.jp/datasets/74f34ca8-6248-4fd5-8212-0220068e30d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</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 Sr Al Si N O   1.0     4.9281474000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0798723500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3184013199999995 Sr Al Si N O   4   8   4   8  12Direct   0.5160263600000000  0.0424125500000000  0.1643955000000000   0.0160263600000000  0.4575874500000000  0.8356045000000000   0.9839736400000000  0.9575874500000000  0.6643955000000000   0.4839736400000000  0.5424125500000000  0.3356045000000000   0.4939476900000000  0.6628015000000000  0.6624342300000000   0.9939476900000001  0.8371985000000000  0.3375657700000000   0.9825496200000000  0.5288387100000000  0.5425010500000000   0.5060523099999998  0.1628015000000000  0.8375657700000000   0.0060523100000000  0.3371985000000000  0.1624342300000000   0.4825496200000000  0.9711612900000000  0.4574989500000000   0.5174503800000000  0.4711612900000000  0.0425010500000000   0.0174503800000000  0.0288387100000000  0.9574989500000000   0.9986966800000000  0.7025828900000000  0.0747163000000000   0.5013033200000000  0.2974171100000000  0.5747163000000000   0.4986966800000000  0.7974171100000000  0.9252837000000000   0.0013033200000000  0.2025828900000000  0.4252837000000000   0.2852358600000000  0.1551028100000000  0.5098093100000001   0.2147641400000000  0.8448971900000000  0.0098093100000000   0.3278082600000000  0.4797461900000000  0.5965405200000000   0.7147641400000000  0.6551028100000000  0.9901906900000000   0.8278082600000000  0.0202538100000000  0.4034594800000000   0.1721917400000000  0.5202538100000000  0.0965405200000000   0.7852358600000000  0.3448971900000000  0.4901906900000000   0.6721917399999999  0.9797461900000000  0.9034594800000000   0.6521021900000000  0.3680371300000000  0.1688414600000000   0.1521021900000000  0.1319628700000000  0.8311585400000000   0.3478978100000000  0.8680371300000000  0.3311585400000000   0.1331991200000000  0.2926170700000000  0.3053046000000000   0.8668008800000000  0.7926170700000000  0.1946954000000000   0.0496353800000000  0.1529095500000000  0.0842091400000000   0.5496353800000000  0.3470904500000000  0.9157908600000000   0.3668008800000000  0.7073829300000001  0.8053046000000000   0.9503646200000000  0.6529095499999999  0.4157908600000000   0.8478978100000000  0.6319628700000000  0.6688414600000000   0.4503646200000000  0.8470904500000001  0.5842091400000000   0.6331991200000000  0.2073829300000000  0.6946954000000001vasp-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     4     2     2 0.000 0.000 0.000