# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d7e1e69e-9d26-44d8-b4d4-06c4f0792dbe/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 SrSiO3 / P2_1/c (14) / materials id 561547](https://mdr.nims.go.jp/datasets/1132f3de-738e-41a9-98d8-71d31c102ba6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Si O   1.0     7.4681633200000004    0.0000000000000000   -0.0027003000000000     0.0000000000000000    6.0707253899999998    0.0000000000000000    -6.0759014200000001    0.0000000000000000   12.0004469100000009 Sr Si O   8   8  24Direct   0.7438549900000000  0.4105419200000000  0.6588649100000000   0.7438549900000000  0.0894580800000000  0.1588649100000000   0.7844035900000000  0.5996759400000000  0.3742454300000000   0.7844035900000000  0.9003240600000000  0.8742454300000000   0.2561450100000000  0.9105419200000000  0.8411350900000000   0.2561450100000000  0.5894580800000000  0.3411350900000000   0.2155964100000000  0.4003240600000000  0.6257545700000000   0.2155964100000000  0.0996759400000000  0.1257545700000000   0.5498633500000000  0.1507473800000000  0.3810807500000000   0.8430532700000000  0.9118781300000000  0.5922393500000001   0.5498633500000000  0.3492526200000000  0.8810807500000000   0.4501366500000000  0.6507473800000000  0.1189192500000000   0.8430532700000000  0.5881218699999999  0.0922393500000000   0.1569467300000000  0.4118781300000000  0.9077606499999999   0.1569467300000000  0.0881218700000000  0.4077606500000000   0.4501366500000000  0.8492526200000000  0.6189192500000000   0.6832172200000000  0.5602680300000000  0.9571961200000000   0.3167827800000000  0.0602680300000000  0.5428038800000000   0.0548920900000000  0.3261308500000000  0.4002458900000000   0.3062445800000000  0.4095629800000000  0.8430355500000000   0.6937554200000000  0.9095629800000000  0.6569644500000000   0.6832172200000000  0.9397319700000000  0.4571961200000000   0.0548920900000000  0.1738691500000000  0.9002458900000000   0.9451079100000001  0.6738691500000000  0.5997541100000000   0.4333987700000000  0.8239532500000000  0.7331181400000000   0.3062445800000000  0.0904370200000000  0.3430355500000000   0.3974956900000000  0.6266385300000000  0.5466712400000000   0.3974956900000000  0.8733614700000000  0.0466712400000000   0.0103358400000000  0.6182441800000000  0.8515095300000000   0.5666012300000001  0.1760467500000000  0.2668818600000000   0.9896641600000000  0.1182441800000000  0.6484904700000000   0.9451079100000001  0.8261308500000000  0.0997541100000000   0.6937554200000000  0.5904370200000000  0.1569644500000000   0.4333987700000000  0.6760467500000000  0.2331181400000000   0.0103358400000000  0.8817558200000000  0.3515095300000000   0.3167827800000000  0.4397319700000000  0.0428038800000000   0.6025043100000000  0.3733614700000000  0.4533287600000000   0.6025043100000000  0.1266385300000000  0.9533287600000000   0.5666012300000001  0.3239532500000000  0.7668818600000000   0.9896641600000000  0.3817558200000000  0.1484904700000000vasp-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     3     3     2 0.000 0.000 0.000