# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/820eef3c-97d5-4328-bb34-a2bcf9f0a127/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 Sr(H2O3)2 / C2/c (15) / materials id 625821](https://mdr.nims.go.jp/datasets/b8d1fe67-003e-4943-840d-7d2bf6ebe476)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</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/POSCAR-unitcell Sr H O   1.0     8.1141832100000002    0.0000000000000000   -0.0256680500000000     0.0000000000000000    5.9413224600000003    0.0000000000000000    -1.6720846300000001    0.0000000000000000    8.0942446700000001 Sr H O   4  16  24Direct   0.0000000000000000  0.1640923500000000  0.7500000000000000   0.0000000000000000  0.8359076500000000  0.2500000000000000   0.5000000000000000  0.6640923500000000  0.7500000000000000   0.5000000000000000  0.3359076500000000  0.2500000000000000   0.8043971700000000  0.5258109000000000  0.5546329200000000   0.1956028300000000  0.5258109000000000  0.9453670800000000   0.1956028300000000  0.4741891000000000  0.4453670800000000   0.8043971700000000  0.4741891000000000  0.0546329200000000   0.9093681100000000  0.6994514100000000  0.8661734200000000   0.9093681100000000  0.3005485900000000  0.3661734200000000   0.0906318900000000  0.6994514100000000  0.6338265800000000   0.0906318900000000  0.3005485900000000  0.1338265800000000   0.3043971700000000  0.0258109000000000  0.5546329200000000   0.6956028300000000  0.0258109000000000  0.9453670800000000   0.6956028300000000  0.9741891000000000  0.4453670800000000   0.3043971700000000  0.9741891000000000  0.0546329200000000   0.4093681100000000  0.1994514100000000  0.8661734200000000   0.4093681100000000  0.8005485900000000  0.3661734200000000   0.5906318900000000  0.1994514100000000  0.6338265800000000   0.5906318900000000  0.8005485900000000  0.1338265800000000   0.6724951299999999  0.4911818800000000  0.5454225800000000   0.3275048700000000  0.4911818800000000  0.9545774200000000   0.3275048700000000  0.5088181199999999  0.4545774200000000   0.6724951299999999  0.5088181199999999  0.0454225800000000   0.6829856999999999  0.3327331000000000  0.6841344100000000   0.3170143000000000  0.3327331000000000  0.8158655900000000   0.3170143000000000  0.6672669000000000  0.3158655900000000   0.6829856999999999  0.6672669000000000  0.1841344100000000   0.0181696400000000  0.5300473100000000  0.9193151100000000   0.9818303600000000  0.5300473100000000  0.5806848900000000   0.9818303600000000  0.4699526900000000  0.0806848900000000   0.0181696400000000  0.4699526900000000  0.4193151100000000   0.1724951300000000  0.9911818800000000  0.5454225800000000   0.8275048700000001  0.9911818800000000  0.9545774200000000   0.8275048700000001  0.0088181200000000  0.4545774200000000   0.1724951300000000  0.0088181200000000  0.0454225800000000   0.1829857000000000  0.8327331000000000  0.6841344100000000   0.8170143000000000  0.8327331000000000  0.8158655900000000   0.8170143000000000  0.1672669000000000  0.3158655900000000   0.1829857000000000  0.1672669000000000  0.1841344100000000   0.5181696400000000  0.0300473100000000  0.9193151100000000   0.4818303600000000  0.0300473100000000  0.5806848900000000   0.4818303600000000  0.9699526900000000  0.0806848900000000   0.5181696400000000  0.9699526900000000  0.4193151100000000vasp-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     3     2 0.000 0.000 0.000