# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/28f408b7-3af6-4522-9b5d-d7f462113d61/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 CaTiSiO5 / P-1 (2) / materials id 6109](https://mdr.nims.go.jp/datasets/d70101fb-e96d-492e-9560-5f9a29d39c89)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 O Si Ca Ti   1.0     6.5653965899999998    0.0000033000000000    0.0133972600000000     0.0000043600000000    8.6849059900000007   -0.0000016200000000    -2.8630980899999998   -0.0000026400000000    6.4353983799999996 O Si Ca Ti  20   4   4   4Direct   0.8526271200000000  0.5375578400000001  0.1163021400000000   0.1473729600000000  0.0375575700000000  0.3836972400000000   0.1473728800000000  0.4624421600000000  0.8836978600000001   0.8526270400000000  0.9624424300000000  0.6163027599999999   0.6473799499999999  0.9624500000000000  0.8837188900000000   0.3526199400000000  0.4624502100000000  0.6162816500000000   0.3526200500000000  0.0375500000000000  0.1162811100000000   0.6473800599999999  0.5375497900000000  0.3837183500000000   0.0643208700000000  0.6864299800000000  0.5884463600000001   0.9356796500000000  0.1864301900000000  0.9115543000000000   0.9356791300000000  0.3135700200000000  0.4115536400000000   0.0643203500000000  0.8135698099999999  0.0884457000000000   0.7499888299999999  0.6792314800000000  0.7500044400000000   0.2500110100000000  0.1792314200000000  0.7499957500000001   0.2500111700000000  0.3207685200000000  0.2499955600000000   0.7499889900000001  0.8207685800000000  0.2500042500000000   0.4356440900000000  0.6864238800000000  0.9115253400000000   0.5643563300000001  0.1864236300000000  0.5884752000000000   0.5643559100000000  0.3135761200000000  0.0884746600000000   0.4356436700000000  0.8135763700000000  0.4115248000000000   0.2499847600000000  0.9309226200000000  0.2499804500000000   0.7500154600000000  0.4309226900000000  0.2500210600000000   0.7500152400000000  0.0690773800000000  0.7500195500000000   0.2499845400000000  0.5690773099999999  0.7499789400000000   0.7499937300000000  0.0791499600000000  0.2500721300000000   0.7499936899999999  0.4208500600000000  0.7500720200000000   0.2500063100000000  0.5791499400000000  0.2499279800000000   0.2500062700000000  0.9208500400000000  0.7499278700000001   0.7499937100000000  0.7499754900000000  0.5000671400000001   0.2500062900000000  0.2500245100000000  0.4999328600000000   0.7499937700000000  0.7500244500000000  0.0000672200000000   0.2500062300000000  0.2499755500000000  0.9999327800000000vasp-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     2     3 0.000 0.000 0.000