# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1bd3aa3-e059-4f67-9149-c2d372e91d68/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 CeP2O7 / Pa-3 (205) / materials id 22524](https://mdr.nims.go.jp/datasets/99c2d5e2-ec84-4044-9e71-fff8d476a078)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Ce</c><c>    140.11500000</c><c>     12.00000000</c><c>  PAW_PBE Ce 23Dec2003                  </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 P Ce   1.0     8.8415510400000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8415510400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8415510400000006 O P Ce  28   8   4Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9436568100000000  0.2337585000000000  0.0727729000000000   0.4436568100000000  0.2662415000000000  0.9272271000000000   0.0563431900000000  0.7337585000000000  0.4272271000000000   0.2662415000000000  0.9272271000000000  0.4436568100000000   0.4272271000000000  0.0563431900000000  0.7337585000000000   0.9272271000000000  0.4436568100000000  0.2662415000000000   0.2337585000000000  0.0727729000000000  0.9436568100000000   0.0727729000000000  0.9436568100000000  0.2337585000000000   0.4436568100000000  0.2337585000000000  0.4272271000000000   0.4272271000000000  0.4436568100000000  0.2337585000000000   0.2337585000000000  0.4272271000000000  0.4436568100000000   0.2662415000000000  0.5727728999999999  0.9436568100000000   0.9272271000000000  0.0563431900000000  0.7662415000000000   0.7662415000000000  0.9272271000000000  0.0563431900000000   0.0727729000000000  0.5563431900000000  0.7337585000000000   0.5727728999999999  0.9436568100000000  0.2662415000000000   0.7337585000000000  0.0727729000000000  0.5563431900000000   0.9436568100000000  0.2662415000000000  0.5727728999999999   0.5563431900000000  0.7337585000000000  0.0727729000000000   0.0563431900000000  0.7662415000000000  0.9272271000000000   0.5563431900000000  0.7662415000000000  0.5727728999999999   0.5727728999999999  0.5563431900000000  0.7662415000000000   0.7662415000000000  0.5727728999999999  0.5563431900000000   0.7337585000000000  0.4272271000000000  0.0563431900000000   0.3968566100000000  0.1031433900000000  0.8968566099999999   0.1031433900000000  0.8968566099999999  0.3968566100000000   0.8968566099999999  0.3968566100000000  0.1031433900000000   0.6031433900000001  0.6031433900000001  0.6031433900000001   0.6031433900000001  0.8968566099999999  0.1031433900000000   0.8968566099999999  0.1031433900000000  0.6031433900000001   0.1031433900000000  0.6031433900000001  0.8968566099999999   0.3968566100000000  0.3968566100000000  0.3968566100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  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     2     2     2 0.000 0.000 0.000