# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/25d32e90-c83d-4e6f-a042-d9f9040d434d/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 NaSn2F5 / P4_2/nbc (133) / materials id 13599](https://mdr.nims.go.jp/datasets/34e6d44b-e1ab-4369-9a24-aec7b8d74c82)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <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>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 F Na Sn   1.0     8.9508978100000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9508978100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6986645599999992 F Na Sn  40   8  16Direct   0.8072886400000000  0.3072886400000000  0.0000000000000000   0.8472660300000000  0.4125618500000000  0.3840562000000000   0.0874381500000000  0.6527339700000000  0.6159437999999999   0.0874381500000000  0.3472660300000000  0.8840562000000000   0.9125618500000000  0.6527339700000000  0.8840562000000000   0.8472660300000000  0.5874381500000000  0.1159438000000000   0.1527339700000000  0.4125618500000000  0.1159438000000000   0.9125618500000000  0.3472660300000000  0.6159437999999999   0.3072886400000000  0.8072886400000000  0.5000000000000000   0.6927113600000000  0.8072886400000000  0.0000000000000000   0.3072886400000000  0.1927113600000000  0.0000000000000000   0.6927113600000000  0.1927113600000000  0.5000000000000000   0.1927113600000000  0.6927113600000000  0.0000000000000000   0.8072886400000000  0.6927113600000000  0.5000000000000000   0.1927113600000000  0.3072886400000000  0.5000000000000000   0.1527339700000000  0.5874381500000000  0.3840562000000000   0.3718912200000000  0.7796835200000000  0.2992491400000000   0.3718912200000000  0.2203164800000000  0.2007508600000000   0.6281087800000000  0.7796835200000000  0.2007508600000000   0.7203164799999999  0.8718912200000000  0.7992491400000000   0.2796835200000000  0.1281087800000000  0.7992491400000000   0.2796835200000000  0.8718912200000000  0.7007508600000000   0.6281087800000000  0.2203164800000000  0.2992491400000000   0.3472660300000000  0.9125618500000000  0.1159438000000000   0.7796835200000000  0.3718912200000000  0.7992491400000000   0.1281087800000000  0.2796835200000000  0.2992491400000000   0.8718912200000000  0.7203164799999999  0.2992491400000000   0.7796835200000000  0.6281087800000000  0.7007508600000000   0.2203164800000000  0.3718912200000000  0.7007508600000000   0.2203164800000000  0.6281087800000000  0.7992491400000000   0.8718912200000000  0.2796835200000000  0.2007508600000000   0.1281087800000000  0.7203164799999999  0.2007508600000000   0.5874381500000000  0.1527339700000000  0.8840562000000000   0.3472660300000000  0.0874381500000000  0.3840562000000000   0.6527339700000000  0.9125618500000000  0.3840562000000000   0.5874381500000000  0.8472660300000000  0.6159437999999999   0.4125618500000000  0.1527339700000000  0.6159437999999999   0.4125618500000000  0.8472660300000000  0.8840562000000000   0.6527339700000000  0.0874381500000000  0.1159438000000000   0.7203164799999999  0.1281087800000000  0.7007508600000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6810403100000000  0.6645014899999999  0.8668370700000000   0.8354985100000000  0.1810403100000000  0.3668370700000000   0.3189596900000000  0.6645014899999999  0.6331629300000000   0.3189596900000000  0.3354985100000000  0.8668370700000000   0.1645014900000000  0.8189596900000000  0.3668370700000000   0.8354985100000000  0.8189596900000000  0.1331629300000000   0.1645014900000000  0.1810403100000000  0.1331629300000000   0.6810403100000000  0.3354985100000000  0.6331629300000000   0.3354985100000000  0.6810403100000000  0.1331629300000000   0.6645014899999999  0.3189596900000000  0.1331629300000000   0.1810403100000000  0.8354985100000000  0.8668370700000000   0.1810403100000000  0.1645014900000000  0.6331629300000000   0.8189596900000000  0.8354985100000000  0.6331629300000000   0.6645014899999999  0.6810403100000000  0.3668370700000000   0.3354985100000000  0.3189596900000000  0.3668370700000000   0.8189596900000000  0.1645014900000000  0.8668370700000000vasp-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     1 0.000 0.000 0.000