# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f8c5441-7913-40ea-8f09-887cdd5c3972/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 NaPr(Si3O7)2 / Ibam (72) / materials id 557126](https://mdr.nims.go.jp/datasets/f182821f-ae51-4666-a64a-f1f94e119a63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c> 112</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 Na Pr Si O   1.0     7.7044029399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.4964691999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7672035999999984 Na Pr Si O   8   8  48 112Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2301503000000000  0.7500000000000000   0.0000000000000000  0.2301503000000000  0.2500000000000000   0.0000000000000000  0.7698497000000000  0.2500000000000000   0.0000000000000000  0.7698497000000000 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0.3333365800000000  0.1243343000000000  0.5645814600000000vasp-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     1     1 0.000 0.000 0.000