# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53f4a2e2-dc7e-4247-8e12-de8d1611cae7/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 Y2(SO4)3 / Pbcn (60) / materials id 16025](https://mdr.nims.go.jp/datasets/4d06780a-20e9-4221-93f6-b8aff4967341)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</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 = 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 O S Y   1.0    12.8600585499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2222391100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3109701299999994 O S Y  48  12   8Direct   0.4579815000000000  0.8337860300000000  0.5736074799999999   0.5420185000000000  0.8337860300000000  0.9263925200000001   0.0420185000000000  0.6662139700000000  0.0736074800000000   0.9579815000000000  0.6662139700000000  0.4263925200000000   0.5420185000000000  0.1662139700000000  0.4263925200000000   0.4579815000000000  0.1662139700000000  0.0736074800000000   0.9579815000000000  0.3337860300000000  0.9263925200000001   0.0420185000000000  0.3337860300000000  0.5736074799999999   0.1692967300000000  0.6412795099999999  0.2629752100000000   0.8307032700000000  0.6412795099999999  0.2370247900000000   0.3307032700000000  0.8587204900000001  0.7629752100000000   0.6692967300000000  0.8587204900000001  0.7370247900000000   0.8307032700000000  0.3587204900000000  0.7370247900000000   0.1692967300000000  0.3587204900000000  0.7629752100000000   0.6692967300000000  0.1412795100000000  0.2370247900000000   0.3307032700000000  0.1412795100000000  0.2629752100000000   0.9259706700000000  0.0588103900000000  0.6697213300000000   0.0740293300000000  0.9411896100000000  0.3302786700000000   0.4259706700000000  0.5588103900000000  0.8302786700000000   0.5740293300000000  0.5588103900000000  0.6697213300000000   0.3540059700000000  0.0510650000000000  0.5918777399999999   0.6459940300000000  0.0510650000000000  0.9081222600000000   0.1459940300000000  0.4489350000000000  0.0918777400000000   0.8540059700000000  0.4489350000000000  0.4081222600000000   0.6459940300000000  0.9489350000000000  0.4081222600000000   0.3540059700000000  0.9489350000000000  0.0918777400000000   0.8540059700000000  0.5510650000000000  0.9081222600000000   0.1459940300000000  0.5510650000000000  0.5918777399999999   0.4411175100000000  0.3743569300000000  0.6500724099999999   0.5588824900000000  0.3743569300000000  0.8499275900000001   0.0588824900000000  0.1256430700000000  0.1500724100000000   0.9411175100000000  0.1256430700000000  0.3499275900000000   0.5588824900000000  0.6256430700000000  0.3499275900000000   0.4411175100000000  0.6256430700000000  0.1500724100000000   0.9411175100000000  0.8743569300000000  0.8499275900000001   0.0588824900000000  0.8743569300000000  0.6500724099999999   0.2241549000000000  0.3260100900000000  0.5167853800000000   0.7758451000000000  0.3260100900000000  0.9832146200000000   0.2758451000000000  0.1739899100000000  0.0167853800000000   0.7241549000000000  0.1739899100000000  0.4832146200000000   0.7758451000000000  0.6739899100000000  0.4832146200000000   0.2241549000000000  0.6739899100000000  0.0167853800000000   0.7241549000000000  0.8260100900000000  0.9832146200000000   0.2758451000000000  0.8260100900000000  0.5167853800000000   0.4259706700000000  0.4411896100000000  0.3302786700000000   0.5740293300000000  0.4411896100000000  0.1697213300000000   0.0740293300000000  0.0588103900000000  0.8302786700000000   0.9259706700000000  0.9411896100000000  0.1697213300000000   0.0000000000000000  0.9671216700000000  0.7500000000000000   0.5000000000000000  0.5328783300000000  0.2500000000000000   0.0000000000000000  0.0328783300000000  0.2500000000000000   0.5000000000000000  0.4671216700000000  0.7500000000000000   0.3548011400000000  0.8922970300000000  0.6114447300000000   0.6451988600000000  0.8922970300000000  0.8885552700000000   0.1451988600000000  0.6077029700000001  0.1114447300000000   0.8548011400000000  0.6077029700000001  0.3885552700000000   0.6451988600000000  0.1077029700000000  0.3885552700000000   0.3548011400000000  0.1077029700000000  0.1114447300000000   0.8548011400000000  0.3922970300000000  0.8885552700000000   0.1451988600000000  0.3922970300000000  0.6114447300000000   0.1170000800000000  0.7506029900000000  0.4643300900000000   0.8829999200000000  0.7506029900000000  0.0356699100000000   0.3829999200000000  0.7493970100000000  0.9643300900000000   0.6170000800000000  0.7493970100000000  0.5356699100000000   0.8829999200000000  0.2493970100000000  0.5356699100000000   0.1170000800000000  0.2493970100000000  0.9643300900000000   0.6170000800000000  0.2506029900000000  0.0356699100000000   0.3829999200000000  0.2506029900000000  0.4643300900000000vasp-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