# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f597abce-2c4c-45ee-9d67-ab27ac311f8e/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 Na5Ca4P4O16F / I-4 (82) / materials id 556228](https://mdr.nims.go.jp/datasets/2ef29608-b080-4b87-8b4b-4f1efdf9fa64)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ca P O F   1.0    11.5623935400000004   -0.0000000100000000    0.0000000000000000     0.0000000100000000   11.5623935400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4080225100000003 Na Ca P O F  10   8   8  32   2Direct   0.3887048100000000  0.5930599200000000  0.7370544100000000   0.5930599200000000  0.6112951900000000  0.2629455900000000   0.4069400800000000  0.3887048100000000  0.2629455900000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.6112951900000000  0.4069400800000000  0.7370544100000000   0.8887048100000000  0.0930599200000000  0.2370544100000000   0.0930599200000000  0.1112951900000000  0.7629455900000000   0.9069400800000000  0.8887048100000000  0.7629455900000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.1112951900000000  0.9069400800000000  0.2370544100000000   0.8221383700000000  0.6114773300000000  0.7274290500000000   0.3885226700000000  0.8221383700000000  0.2725709500000000   0.6114773300000000  0.1778616300000000  0.2725709500000000   0.1778616300000000  0.3885226700000000  0.7274290500000000   0.3221383700000000  0.1114773300000000  0.2274290500000000   0.8885226700000000  0.3221383700000000  0.7725709500000000   0.1114773300000000  0.6778616300000000  0.7725709500000000   0.6778616300000000  0.8885226700000000  0.2274290500000000   0.6048626200000000  0.7502627100000000  0.7635782799999999   0.3951373800000000  0.2497372900000000  0.7635782799999999   0.7502627100000000  0.3951373800000000  0.2364217200000000   0.2497372900000000  0.6048626200000000  0.2364217200000000   0.1048626200000000  0.2502627100000000  0.2635782800000000   0.8951373800000000  0.7497372900000000  0.2635782800000000   0.2502627100000000  0.8951373800000000  0.7364217200000001   0.7497372900000000  0.1048626200000000  0.7364217200000001   0.6167830999999999  0.3964917800000000  0.2779853000000000   0.2202192700000000  0.5362890700000000  0.9979206800000000   0.7696644800000000  0.7082138200000000  0.3064874800000000   0.4637109300000000  0.2202192700000000  0.0020793200000000   0.7082138200000000  0.2303355200000000  0.6935125200000001   0.1879222700000000  0.5499834900000000  0.4615863200000000   0.5362890700000000  0.7797807300000000  0.0020793200000000   0.2917861800000000  0.7696644800000000  0.6935125200000001   0.6035082199999999  0.6167830999999999  0.7220147000000000   0.7797807300000000  0.4637109300000000  0.9979206800000000   0.3964917800000000  0.3832169000000000  0.7220147000000000   0.4500165100000000  0.1879222700000000  0.5384136800000000   0.8120777299999999  0.4500165100000000  0.4615863200000000   0.2303355200000000  0.2917861800000000  0.3064874800000000   0.5499834900000000  0.8120777299999999  0.5384136800000000   0.3832169000000000  0.6035082199999999  0.2779853000000000   0.1167831000000000  0.8964917800000000  0.7779853000000000   0.7202192700000001  0.0362890700000000  0.4979206800000000   0.2696644800000000  0.2082138200000000  0.8064874800000000   0.9637109300000000  0.7202192700000001  0.5020793200000000   0.2082138200000000  0.7303355200000000  0.1935125200000000   0.6879222700000001  0.0499834900000000  0.9615863200000000   0.0362890700000000  0.2797807300000000  0.5020793200000000   0.7917861800000000  0.2696644800000000  0.1935125200000000   0.1035082200000000  0.1167831000000000  0.2220147000000000   0.2797807300000000  0.9637109300000000  0.4979206800000000   0.8964917800000000  0.8832169000000000  0.2220147000000000   0.9500165100000000  0.6879222700000001  0.0384136800000000   0.3120777300000000  0.9500165100000000  0.9615863200000000   0.7303355200000000  0.7917861800000000  0.8064874800000000   0.0499834900000000  0.3120777300000000  0.0384136800000000   0.8832169000000000  0.1035082200000000  0.7779853000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000vasp-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     4 0.000 0.000 0.000