# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4e96e0e-fc99-4e7b-bc24-34a7ff0174ab/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 Na2PtO3 / Fddd (70) / materials id 560860](https://mdr.nims.go.jp/datasets/4af1af17-d42a-4b36-b8a4-a84a09dc0b4b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  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 Na Pt O   1.0     6.3821144800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9540641200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.7935247399999987 Na Pt O  32  16  48Direct   0.0000000000000000  0.5000000000000000  0.7442137300000000   0.0000000000000000  0.5000000000000000  0.4203123000000000   0.7500000000000000  0.2500000000000000  0.5057862700000000   0.2500000000000000  0.2500000000000000  0.4942137300000000   0.7500000000000000  0.2500000000000000  0.6703123000000000   0.7500000000000000  0.2500000000000000  0.8296877000000000   0.5000000000000000  0.5000000000000000  0.7557862700000000   0.0000000000000000  0.5000000000000000  0.5796877000000000   0.0000000000000000  0.0000000000000000  0.2442137300000000   0.0000000000000000  0.0000000000000000  0.9203123000000000   0.7500000000000000  0.7500000000000000  0.0057862700000000   0.2500000000000000  0.7500000000000000  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0.4755937000000000  0.7709686300000000  0.0896130600000000   0.2744063000000000  0.5209686300000000  0.3396130600000000   0.9579684500000000  0.2500000000000000  0.2500000000000000   0.2255937000000000  0.5209686300000000  0.1603869400000000   0.2744063000000000  0.9790313700000000  0.1603869400000000   0.5420315499999999  0.2500000000000000  0.2500000000000000   0.7920315500000000  0.5000000000000000  0.0000000000000000   0.2079684500000000  0.0000000000000000  0.5000000000000000   0.4755937000000000  0.7290313700000000  0.4103869400000000   0.5244063000000000  0.2709686300000000  0.4103869400000000   0.5244063000000000  0.7290313700000000  0.5896130600000000   0.2255937000000000  0.4790313700000000  0.8396130600000000   0.4755937000000000  0.2709686300000000  0.5896130600000000   0.2744063000000000  0.0209686300000000  0.8396130600000000   0.9579684500000000  0.7500000000000000  0.7500000000000000   0.2255937000000000  0.0209686300000000  0.6603869400000000   0.2744063000000000  0.4790313700000000  0.6603869400000000   0.5420315499999999  0.7500000000000000  0.7500000000000000   0.7920315500000000  0.0000000000000000  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     3     2     1 0.000 0.000 0.000