# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/61801b8e-e301-4b95-a81c-05a48f5401ff/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 Na2MgPO4F / Pbcn (60) / materials id 11165](https://mdr.nims.go.jp/datasets/ebfb60a2-8d69-4798-9673-28c6640a8a28)

## 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>  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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg P   1.0     5.2177724300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.7297778099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6829780400000001 O F Na Mg P  32   8  16   8   8Direct   0.2348145600000000  0.8910013700000000  0.5420690300000000   0.2101405900000000  0.7817727600000000  0.3681459800000000   0.7898594100000000  0.7817727600000000  0.1318540200000000   0.2898594100000000  0.7182272400000000  0.8681459800000000   0.2898594100000000  0.2817727600000000  0.3681459800000000   0.7898594100000000  0.2182272400000000  0.6318540200000000   0.2101405900000000  0.2182272400000000  0.8681459800000000   0.7101405900000000  0.2817727600000000  0.1318540200000000   0.0863873500000000  0.6019025400000000  0.6075263500000000   0.5863873500000000  0.8980974600000000  0.3924736500000000   0.4136126500000000  0.8980974600000000  0.1075263500000000   0.9136126500000000  0.6019025400000000  0.8924736500000000   0.9136126500000000  0.3980974600000000  0.3924736500000000   0.4136126500000000  0.1019025400000000  0.6075263500000000   0.5863873500000000  0.1019025400000000  0.8924736500000000   0.0863873500000000  0.3980974600000000  0.1075263500000000   0.7348145600000000  0.6089986300000000  0.4579309700000000   0.7101405900000000  0.7182272400000000  0.6318540200000000   0.7651854400000000  0.8910013700000000  0.9579309700000000   0.6467338800000000  0.4641342900000000  0.1527537500000000   0.2651854400000000  0.3910013700000000  0.5420690300000000   0.7651854400000000  0.1089986300000000  0.4579309700000000   0.2348145600000000  0.1089986300000000  0.0420690300000000   0.7348145600000000  0.3910013700000000  0.9579309700000000   0.6467338800000000  0.5358657100000002  0.6527537500000000   0.1467338800000000  0.9641342899999999  0.3472462500000000   0.8532661200000000  0.9641342899999999  0.1527537500000000   0.3532661200000000  0.5358657100000002  0.8472462500000000   0.3532661200000000  0.4641342900000000  0.3472462500000000   0.8532661200000000  0.0358657100000000  0.6527537500000000   0.1467338800000000  0.0358657100000000  0.8472462500000000   0.2651854400000000  0.6089986300000000  0.0420690300000000   0.5000000000000000  0.3767735400000000  0.7500000000000000   0.0000000000000000  0.1232264600000000  0.2500000000000000   0.5000000000000000  0.6232264599999999  0.2500000000000000   0.0000000000000000  0.8767735400000000  0.7500000000000000   0.0000000000000000  0.4105019100000000  0.7500000000000000   0.5000000000000000  0.0894980900000000  0.2500000000000000   0.0000000000000000  0.5894980900000000  0.2500000000000000   0.5000000000000000  0.9105019100000000  0.7500000000000000   0.7606704900000000  0.7460705200000000  0.3287032500000000   0.2606704900000000  0.2460705200000000  0.1712967500000000   0.7393295100000000  0.2460705200000000  0.3287032500000000   0.2393295100000000  0.2539294800000000  0.6712967500000000   0.2393295100000000  0.7460705200000000  0.1712967500000000   0.7393295100000000  0.7539294800000000  0.8287032500000000   0.2606704900000000  0.7539294800000000  0.6712967500000000   0.7606704900000000  0.2539294800000000  0.8287032500000000   0.7433901000000001  0.6229268900000000  0.0807547200000000   0.2433901000000000  0.8770731100000000  0.9192452799999999   0.7566098999999999  0.8770731100000000  0.5807547200000001   0.7433901000000001  0.3770731100000000  0.5807547200000001   0.2566099000000000  0.3770731100000000  0.9192452799999999   0.7566098999999999  0.1229268900000000  0.0807547200000000   0.2433901000000000  0.1229268900000000  0.4192452800000000   0.2566099000000000  0.6229268900000000  0.4192452800000000   0.7214843799999999  0.5132487999999999  0.3235255300000000   0.2214843800000000  0.9867512000000001  0.6764744700000000   0.7785156200000000  0.9867512000000001  0.8235255300000000   0.2785156200000000  0.5132487999999999  0.1764744700000000   0.2785156200000000  0.4867512000000000  0.6764744700000000   0.7785156200000000  0.0132488000000000  0.3235255300000000   0.2214843800000000  0.0132488000000000  0.1764744700000000   0.7214843799999999  0.4867512000000000  0.8235255300000000   0.7927905100000000  0.3821669000000000  0.0877032700000000   0.2927905100000000  0.1178331000000000  0.9122967300000000   0.7072094900000000  0.1178331000000000  0.5877032700000000   0.2072094900000000  0.3821669000000000  0.4122967300000000   0.2072094900000000  0.6178331000000000  0.9122967300000000   0.7072094900000000  0.8821669000000000  0.0877032700000000   0.2927905100000000  0.8821669000000000  0.4122967300000000   0.7927905100000000  0.6178331000000000  0.5877032700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4     1     2 0.000 0.000 0.000