# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c58e4b87-b5ee-4fca-8cc1-979f9de83c7d/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 Pr2Sn2O7 / Fd-3m (227) / materials id 4394](https://mdr.nims.go.jp/datasets/06538936-0683-41e9-8d87-b54c8bb9fdd4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 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 Sn Pr   1.0    10.6414563300000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6414563300000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6414563300000005 O Sn Pr  56  16  16Direct   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.9585327400000000   0.0000000000000000  0.5000000000000000  0.2085327400000000   0.9585327400000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.5414672600000000  0.2500000000000000   0.7500000000000000  0.4585327400000000  0.2500000000000000   0.0414672600000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5414672600000000   0.0000000000000000  0.7914672600000000  0.5000000000000000   0.5000000000000000  0.7085327400000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  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0.7500000000000000  0.9585327400000000   0.5000000000000000  0.0000000000000000  0.2085327400000000   0.4585327400000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.0414672600000000  0.2500000000000000   0.2500000000000000  0.9585327400000000  0.2500000000000000   0.5414672600000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.5414672600000000   0.5000000000000000  0.2914672600000000  0.5000000000000000   0.0000000000000000  0.2085327400000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7914672600000000   0.2085327400000000  0.0000000000000000  0.5000000000000000   0.2914672600000000  0.5000000000000000  0.5000000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  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0.1250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000vasp-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