# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/041ffa58-66de-46b7-b9cb-0fcea9d7db90/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 Y(AgCl2)3 / R-3 (148) / materials id 35906](https://mdr.nims.go.jp/datasets/14927f15-ea40-46b7-9863-de6a48fd99d5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  12</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 = 387.224500     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 = 387.224500     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 Cl Y   1.0     6.7686217199999996    0.0000001400000000    0.0000000000000000    -3.3843109899999999    5.8617982900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0628600100000014 Ag Cl Y   9  18   3Direct   0.0000000000000000  0.0000000000000000  0.1930973500000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.1402359800000000   0.6666666700000000  0.3333333300000000  0.5264306900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.4735693100000000   0.3333333300000000  0.6666666700000000  0.8597640200000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.8069026500000001   0.3058926900000000  0.9849964900000000  0.0853059100000000   0.6791037900000000  0.6941073099999999  0.0853059100000000   0.0150035100000000  0.3208962100000000  0.0853059100000000   0.6516631500000001  0.0124371200000000  0.2480274200000000   0.9875628800000000  0.6392260200000000  0.2480274200000000   0.3607739800000000  0.3483368500000000  0.2480274200000000   0.9725593600000000  0.3183298200000000  0.4186392400000000   0.3457704500000000  0.0274406400000000  0.4186392400000000   0.6816701800000000  0.6542295499999999  0.4186392400000000   0.3183298200000000  0.3457704500000000  0.5813607599999999   0.6542295499999999  0.9725593600000000  0.5813607599999999   0.0274406400000000  0.6816701800000000  0.5813607599999999   0.6392260200000000  0.6516631500000001  0.7519725800000000   0.0124371200000000  0.3607739800000000  0.7519725800000000   0.3483368500000000  0.9875628800000000  0.7519725800000000   0.9849964900000000  0.6791037900000000  0.9146940900000000   0.3208962100000000  0.3058926900000000  0.9146940900000000   0.6941073099999999  0.0150035100000000  0.9146940900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3     3     1 0.000 0.000 0.000