# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb2836f8-458a-4fb5-bab8-c4a737df04fd/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 / C2/c (15) / materials id 6440](https://mdr.nims.go.jp/datasets/d8f638ad-6034-4c40-b164-4bcd532e6f4c)

## 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     6.5653582100000003    0.0000000000000000    0.0076569000000000     0.0000000000000000    8.6850809099999999    0.0000000000000000    -2.8573576500000000    0.0000000000000000    6.4377293000000000 O Si Ca Ti  20   4   4   4Direct   0.6026358300000000  0.2124439500000000  0.6162993200000000   0.3973641700000000  0.2124439500000000  0.8837006800000000   0.3973641700000000  0.7875560500000001  0.3837006800000000   0.6026358300000000  0.7875560500000001  0.1162993200000000   0.1856607900000000  0.9364146000000000  0.9115575100000000   0.8143392100000000  0.9364146000000000  0.5884424900000000   0.5000000000000000  0.0707728800000000  0.2500000000000000   0.5000000000000000  0.9292271200000000  0.7500000000000000   0.1856607900000000  0.0635854000000000  0.4115575100000000   0.8143392100000000  0.0635854000000000  0.0884424900000000   0.1026358300000000  0.7124439499999999  0.6162993200000000   0.8973641700000000  0.7124439499999999  0.8837006800000000   0.8973641700000000  0.2875560500000000  0.3837006800000000   0.1026358300000000  0.2875560500000000  0.1162993200000000   0.6856607900000000  0.4364146000000000  0.9115575100000000   0.3143392100000000  0.4364146000000000  0.5884424900000000   0.0000000000000000  0.5707728800000000  0.2500000000000000   0.0000000000000000  0.4292271200000000  0.7500000000000000   0.6856607900000000  0.5635854000000000  0.4115575100000000   0.3143392100000000  0.5635854000000000  0.0884424900000000   0.5000000000000000  0.3190718700000000  0.7500000000000000   0.5000000000000000  0.6809281300000001  0.2500000000000000   0.0000000000000000  0.8190718700000000  0.7500000000000000   0.0000000000000000  0.1809281300000000  0.2500000000000000   0.5000000000000000  0.3291591400000000  0.2500000000000000   0.5000000000000000  0.6708408600000000  0.7500000000000000   0.0000000000000000  0.8291591400000000  0.2500000000000000   0.0000000000000000  0.1708408600000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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