# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b60541e-fb60-4660-89c6-14d4d08ef827/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 Ag2PHO4 / P3_112 (151) / materials id 707138](https://mdr.nims.go.jp/datasets/8a11d721-5a03-4e68-b158-78814dec8645)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ag P H O   1.0     6.3810169800000001    0.0000000000000000    0.0000000000000000    -3.1905085000000000    5.5261228100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3231847499999994 Ag P H O   6   3   3  12Direct   0.3997384800000000  0.7994769700000000  0.6666666700000000   0.2005230300000000  0.6002615200000000  0.0000000000000000   0.3997384800000000  0.6002615200000000  0.3333333300000000   0.1387687700000000  0.2775375200000000  0.6666666700000000   0.7224624800000000  0.8612312300000000  0.0000000000000000   0.1387687700000000  0.8612312300000000  0.3333333300000000   0.8291154500000000  0.6582309200000001  0.6666666700000000   0.3417690800000000  0.1708845500000000  0.0000000000000000   0.8291154500000000  0.1708845500000000  0.3333333300000000   0.6813641699999999  0.3186358300000000  0.8333333300000000   0.6813641699999999  0.3627283300000000  0.1666666700000000   0.6372716700000001  0.3186358300000000  0.5000000000000000   0.0812100400000000  0.8215975000000000  0.5892365300000000   0.1784025000000000  0.2596125300000000  0.9225698600000000   0.7403874699999999  0.9187899600000000  0.2559032000000000   0.7403874699999999  0.8215975000000000  0.7440968000000000   0.0812100400000000  0.2596125300000000  0.4107634700000000   0.1784025000000000  0.9187899600000000  0.0774301400000000   0.8624395600000000  0.4977106000000000  0.7929458899999999   0.5022894000000000  0.3647289600000000  0.1262792200000000   0.6352710400000000  0.1375604400000000  0.4596125600000000   0.6352710400000000  0.4977106000000000  0.5403874400000002   0.8624395600000000  0.3647289600000000  0.2070541100000000   0.5022894000000000  0.1375604400000000  0.8737207800000000vasp-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     4     4     2 0.000 0.000 0.000