# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4e537c1-b2c1-4ecc-a011-2f606d602b95/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 Na3Ti2P2O10F / Fmm2 (42) / materials id 41191](https://mdr.nims.go.jp/datasets/63e6c0f3-cad3-40df-a92d-54206e459274)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 O P Ti   1.0     9.0668674800000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6113654799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1069021800000005 F Na O P Ti   4  12  40   8   8Direct   0.5000000000000000  0.0000000000000000  0.4911605200000000   0.5000000000000000  0.5000000000000000  0.9911605200000000   0.0000000000000000  0.0000000000000000  0.9911605200000000   0.0000000000000000  0.5000000000000000  0.4911605200000000   0.2871639400000000  0.0000000000000000  0.9746205300000000   0.5000000000000000  0.0000000000000000  0.2358475400000000   0.2128360600000000  0.5000000000000000  0.9746205300000000   0.2871639400000000  0.5000000000000000  0.4746205300000000   0.5000000000000000  0.5000000000000000  0.7358475400000000   0.2128360600000000  0.0000000000000000  0.4746205300000000   0.7871639400000000  0.0000000000000000  0.4746205300000000   0.0000000000000000  0.0000000000000000  0.7358475400000000   0.7128360600000000  0.5000000000000000  0.4746205300000000   0.7871639400000000  0.5000000000000000  0.9746205300000000   0.0000000000000000  0.5000000000000000  0.2358475400000000   0.7128360600000000  0.0000000000000000  0.9746205300000000   0.6582773100000000  0.8403433900000000  0.6520990900000000   0.8417226900000000  0.6596566100000000  0.6520990900000000   0.6512165599999999  0.6656193100000001  0.8464443100000000   0.5000000000000000  0.8578911499999999  0.0213691700000000   0.8487834400000001  0.8343806900000000  0.8464443100000000   0.6582773100000000  0.6596566100000000  0.1520990900000000   0.0000000000000000  0.6421088500000001  0.0213691700000000   0.8417226900000000  0.8403433900000000  0.1520990900000000   0.6512165599999999  0.8343806900000000  0.3464443100000000   0.8487834400000001  0.6656193100000001  0.3464443100000000   0.6582773100000000  0.3403433900000000  0.1520990900000000   0.8417226900000000  0.1596566100000000  0.1520990900000000   0.6512165599999999  0.1656193100000000  0.3464443100000000   0.5000000000000000  0.3578911500000000  0.5213691700000000   0.8487834400000001  0.3343806900000000  0.3464443100000000   0.6582773100000000  0.1596566100000000  0.6520990900000000   0.0000000000000000  0.1421088500000000  0.5213691700000000   0.8417226900000000  0.3403433900000000  0.6520990900000000   0.6512165599999999  0.3343806900000000  0.8464443100000000   0.8487834400000001  0.1656193100000000  0.8464443100000000   0.1582773100000000  0.8403433900000000  0.1520990900000000   0.3417226900000000  0.6596566100000000  0.1520990900000000   0.1512165600000000  0.6656193100000001  0.3464443100000000   0.0000000000000000  0.8578911499999999  0.5213691700000000   0.3487834400000000  0.8343806900000000  0.3464443100000000   0.1582773100000000  0.6596566100000000  0.6520990900000000   0.5000000000000000  0.6421088500000001  0.5213691700000000   0.3417226900000000  0.8403433900000000  0.6520990900000000   0.1512165600000000  0.8343806900000000  0.8464443100000000   0.3487834400000000  0.6656193100000001  0.8464443100000000   0.1582773100000000  0.3403433900000000  0.6520990900000000   0.3417226900000000  0.1596566100000000  0.6520990900000000   0.1512165600000000  0.1656193100000000  0.8464443100000000   0.0000000000000000  0.3578911500000000  0.0213691700000000   0.3487834400000000  0.3343806900000000  0.8464443100000000   0.1582773100000000  0.1596566100000000  0.1520990900000000   0.5000000000000000  0.1421088500000000  0.0213691700000000   0.3417226900000000  0.3403433900000000  0.1520990900000000   0.1512165600000000  0.3343806900000000  0.3464443100000000   0.3487834400000000  0.1656193100000000  0.3464443100000000   0.7500000000000000  0.7500000000000000  0.7490822100000001   0.7500000000000000  0.7500000000000000  0.2490822100000000   0.7500000000000000  0.2500000000000000  0.2490822100000000   0.7500000000000000  0.2500000000000000  0.7490822100000001   0.2500000000000000  0.7500000000000000  0.2490822100000000   0.2500000000000000  0.7500000000000000  0.7490822100000001   0.2500000000000000  0.2500000000000000  0.7490822100000001   0.2500000000000000  0.2500000000000000  0.2490822100000000   0.5000000000000000  0.6979378600000000  0.0097267000000000   0.0000000000000000  0.8020621400000000  0.0097267000000000   0.5000000000000000  0.1979378600000000  0.5097267000000000   0.0000000000000000  0.3020621400000000  0.5097267000000000   0.0000000000000000  0.6979378600000000  0.5097267000000000   0.5000000000000000  0.8020621400000000  0.5097267000000000   0.0000000000000000  0.1979378600000000  0.0097267000000000   0.5000000000000000  0.3020621400000000  0.0097267000000000vasp-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     2 0.000 0.000 0.000