# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c70401fe-d737-4827-823a-80da8da790aa/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 NaYPO4F / C2/m (12) / materials id 10804](https://mdr.nims.go.jp/datasets/46820eef-0beb-44d1-b586-bd878009e514)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 F Na P Y   1.0     8.9051898600000001    0.0000000000000000   -0.0058962200000000     0.0000000000000000    6.9281464100000001    0.0000000000000000    -1.7833934499999999    0.0000000000000000    6.2018562499999996 O F Na P Y  16   4   4   4   4Direct   0.9807046900000000  0.0000000000000000  0.7721895900000000   0.0192953100000000  0.0000000000000000  0.2278104100000000   0.7416488900000000  0.0000000000000000  0.9893605200000000   0.2583511100000000  0.0000000000000000  0.0106394800000000   0.8048659700000000  0.1765127300000000  0.3460471800000000   0.1951340300000000  0.8234872700000000  0.6539528200000000   0.1951340300000000  0.1765127300000000  0.6539528200000000   0.8048659700000000  0.8234872700000000  0.3460471800000000   0.4807046900000000  0.5000000000000000  0.7721895900000000   0.5192953100000000  0.5000000000000000  0.2278104100000000   0.2416488900000000  0.5000000000000000  0.9893605200000000   0.7583511100000000  0.5000000000000000  0.0106394800000000   0.3048659700000000  0.6765127300000000  0.3460471800000000   0.6951340300000000  0.3234872700000000  0.6539528200000000   0.6951340300000000  0.6765127300000000  0.6539528200000000   0.3048659700000000  0.3234872700000000  0.3460471800000000   0.5185534199999999  0.0000000000000000  0.3103784200000000   0.4814465800000000  0.0000000000000000  0.6896215800000001   0.0185534200000000  0.5000000000000000  0.3103784200000000   0.9814465800000000  0.5000000000000000  0.6896215800000001   0.5000000000000000  0.2063937700000000  0.0000000000000000   0.5000000000000000  0.7936062300000000  0.0000000000000000   0.0000000000000000  0.7063937700000000  0.0000000000000000   0.0000000000000000  0.2936062300000000  0.0000000000000000   0.8459465500000000  0.0000000000000000  0.2234634500000000   0.1540534500000000  0.0000000000000000  0.7765365500000000   0.3459465500000000  0.5000000000000000  0.2234634500000000   0.6540534499999999  0.5000000000000000  0.7765365500000000   0.7169112000000000  0.0000000000000000  0.6162858800000000   0.2830888000000000  0.0000000000000000  0.3837141200000000   0.2169112000000000  0.5000000000000000  0.6162858800000000   0.7830888000000000  0.5000000000000000  0.3837141200000000vasp-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     3     3 0.000 0.000 0.000