# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e601b0f7-df05-4eb7-b474-db1d4eb6f9ee/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 La2Pt2O7 / Fd-3m (227) / materials id 755026](https://mdr.nims.go.jp/datasets/11bc2bf8-9b9b-4c43-a514-e0bfecb9e716)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  56</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 La Pt O   1.0    10.4821133599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4821133599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4821133599999996 La Pt O  16  16  56Direct   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.8750000000000000  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0.7500000000000000  0.0426245300000000   0.0000000000000000  0.7073754700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2073754700000000   0.5000000000000000  0.2926245300000000  0.0000000000000000   0.7926245300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2073754700000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.9573754700000000   0.0000000000000000  0.0000000000000000  0.7926245300000000   0.5426245300000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.9573754700000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.4573754700000000  0.7500000000000000   0.7500000000000000  0.0426245300000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5426245300000000   0.0000000000000000  0.2073754700000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2073754700000000   0.0000000000000000  0.7926245300000000  0.0000000000000000   0.2926245300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7073754700000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.9573754700000000   0.5000000000000000  0.5000000000000000  0.7926245300000000   0.0426245300000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.4573754700000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.9573754700000000  0.7500000000000000   0.2500000000000000  0.5426245300000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5426245300000000   0.5000000000000000  0.7073754700000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7073754700000000   0.0000000000000000  0.2926245300000000  0.5000000000000000   0.2926245300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7073754700000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.4573754700000000   0.5000000000000000  0.0000000000000000  0.2926245300000000   0.0426245300000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.4573754700000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.4573754700000000  0.2500000000000000   0.2500000000000000  0.0426245300000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.0426245300000000   0.5000000000000000  0.2073754700000000  0.5000000000000000vasp-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