# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffd39fed-82ad-471f-89e5-8137b4dc13c1/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 CdSiO3 / Pbcn (60) / materials id 776023](https://mdr.nims.go.jp/datasets/4c7965bb-d9c9-491b-bf8c-318ce0379497)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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 Cd Si O   1.0     9.6809493000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6086568600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4590513400000003 Cd Si O   8   8  24Direct   0.0000000000000000  0.0998965900000000  0.7500000000000000   0.0000000000000000  0.7239980900000000  0.7500000000000000   0.0000000000000000  0.2760019100000000  0.2500000000000000   0.0000000000000000  0.9001034100000000  0.2500000000000000   0.5000000000000000  0.5998965900000000  0.7500000000000000   0.5000000000000000  0.2239980900000000  0.7500000000000000   0.5000000000000000  0.7760019100000000  0.2500000000000000   0.5000000000000000  0.4001034100000000  0.2500000000000000   0.2061642000000000  0.4161441000000000  0.9043065299999999   0.2061642000000000  0.5838559000000000  0.4043065300000000   0.2938358000000000  0.9161441000000000  0.9043065299999999   0.2938358000000000  0.0838559000000000  0.4043065300000000   0.7061642000000000  0.9161441000000000  0.5956934700000001   0.7061642000000000  0.0838559000000000  0.0956934700000000   0.7938358000000000  0.5838559000000000  0.0956934700000000   0.7938358000000000  0.4161441000000000  0.5956934700000001   0.1257991400000000  0.9106831300000000  0.9032852500000000   0.1257991400000000  0.0893168700000000  0.4032852500000000   0.1301704600000000  0.7330130600000000  0.4303651000000000   0.1301704600000000  0.2669869400000000  0.9303650999999999   0.1520209500000000  0.5028733200000000  0.1530839000000000   0.1520209500000000  0.4971266800000000  0.6530838999999999   0.3479790500000000  0.9971266800000000  0.6530838999999999   0.3479790500000000  0.0028733200000000  0.1530839000000000   0.3698295400000000  0.7669869400000000  0.9303650999999999   0.3698295400000000  0.2330130600000000  0.4303651000000000   0.3742008600000000  0.4106831300000000  0.9032852500000000   0.3742008600000000  0.5893168700000000  0.4032852500000000   0.6257991400000000  0.5893168700000000  0.0967147500000000   0.6257991400000000  0.4106831300000000  0.5967147500000001   0.6301704600000000  0.7669869400000000  0.5696349000000001   0.6301704600000000  0.2330130600000000  0.0696349000000000   0.6520209500000000  0.9971266800000000  0.8469161000000001   0.6520209500000000  0.0028733200000000  0.3469161000000000   0.8479790500000000  0.4971266800000000  0.8469161000000001   0.8479790500000000  0.5028733200000000  0.3469161000000000   0.8698295400000000  0.7330130600000000  0.0696349000000000   0.8698295400000000  0.2669869400000000  0.5696349000000001   0.8742008600000000  0.9106831300000000  0.5967147500000001   0.8742008600000000  0.0893168700000000  0.0967147500000000vasp-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     2     2     4 0.000 0.000 0.000