# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15163a38-266b-4318-915b-101361337c66/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 InAg3(PO4)2 / C2/m (12) / materials id 555746](https://mdr.nims.go.jp/datasets/0f8540c4-08b6-42d8-afe4-225e9b445829)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <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>  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>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 In Ag P O   1.0     8.7244340200000003    0.0000000000000000   -0.1211847500000000     0.0000000000000000    5.4779909399999998    0.0000000000000000    -0.6376090700000000    0.0000000000000000    7.4203931299999999 In Ag P O   2   6   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6321533800000000  0.0000000000000000  0.6386740500000000   0.3678466200000000  0.0000000000000000  0.3613259500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1321533800000000  0.5000000000000000  0.6386740500000000   0.8678466200000000  0.5000000000000000  0.3613259500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3350615500000000  0.0000000000000000  0.7904231800000000   0.6649384500000000  0.0000000000000000  0.2095768200000000   0.8350615500000000  0.5000000000000000  0.7904231800000000   0.1649384500000000  0.5000000000000000  0.2095768200000000   0.7609994900000000  0.0000000000000000  0.3974503900000000   0.2342286000000000  0.0000000000000000  0.9454364000000000   0.5563929500000000  0.7721578600000000  0.2042849400000000   0.4436070500000000  0.7721578600000000  0.7957150600000000   0.7657714000000000  0.0000000000000000  0.0545636000000000   0.5563929500000000  0.2278421400000000  0.2042849400000000   0.4436070500000000  0.2278421400000000  0.7957150600000000   0.2390005100000000  0.0000000000000000  0.6025496100000001   0.2609994900000000  0.5000000000000000  0.3974503900000000   0.7342286000000000  0.5000000000000000  0.9454364000000000   0.0563929500000000  0.2721578600000000  0.2042849400000000   0.9436070500000000  0.2721578600000000  0.7957150600000000   0.2657714000000000  0.5000000000000000  0.0545636000000000   0.0563929500000000  0.7278421400000000  0.2042849400000000   0.9436070500000000  0.7278421400000000  0.7957150600000000   0.7390005100000000  0.5000000000000000  0.6025496100000001vasp-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     4     3 0.000 0.000 0.000