# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88fa67e8-0d3c-4706-a68f-134645057df2/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 SrAsH3O5 / Pbca (61) / materials id 510709](https://mdr.nims.go.jp/datasets/90b13dda-1f93-4763-b284-7eab7a5ce12d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 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>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 As O H   1.0     7.4979199699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3501931000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0978693199999991 Sr As O H   8   8  40  24Direct   0.1352569100000000  0.1750473700000000  0.0851846500000000   0.6352569100000001  0.3249526300000000  0.9148153500000000   0.8647430899999999  0.6750473699999999  0.4148153500000000   0.3647430900000000  0.8249526300000000  0.5851846500000000   0.8647430899999999  0.8249526300000000  0.9148153500000000   0.3647430900000000  0.6750473699999999  0.0851846500000000   0.1352569100000000  0.3249526300000000  0.5851846500000000   0.6352569100000001  0.1750473700000000  0.4148153500000000   0.6454695400000000  0.0530441600000000  0.1131580600000000   0.1454695400000000  0.4469558400000000  0.8868419400000001   0.3545304600000000  0.5530441600000000  0.3868419400000000   0.8545304600000000  0.9469558400000000  0.6131580599999999   0.3545304600000000  0.9469558400000000  0.8868419400000001   0.8545304600000000  0.5530441600000000  0.1131580600000000   0.6454695400000000  0.4469558400000000  0.6131580599999999   0.1454695400000000  0.0530441600000000  0.3868419400000000   0.6975877800000000  0.1643184700000000  0.2157601600000000   0.1975877800000000  0.3356815300000000  0.7842398400000000   0.3024122200000000  0.6643184700000000  0.2842398400000000   0.8024122200000000  0.8356815300000000  0.7157601600000000   0.3024122200000000  0.8356815300000000  0.7842398400000000   0.8024122200000000  0.6643184700000000  0.2157601600000000   0.6975877800000000  0.3356815300000000  0.7157601600000000   0.1975877800000000  0.1643184700000000  0.2842398400000000   0.5762106700000000  0.8775605300000000  0.1603569200000000   0.0762106700000000  0.6224394700000000  0.8396430800000000   0.4237893300000000  0.3775605300000000  0.3396430800000000   0.9237893300000000  0.1224394700000000  0.6603569200000000   0.4237893300000000  0.1224394700000000  0.8396430800000000   0.9237893300000000  0.3775605300000000  0.1603569200000000   0.5762106700000000  0.6224394700000000  0.6603569200000000   0.0762106700000000  0.8775605300000000  0.3396430800000000   0.8292384900000001  0.0398027300000000  0.0463388400000000   0.3292384900000000  0.4601972700000000  0.9536611600000000   0.1707615100000000  0.5398027300000000  0.4536611600000000   0.6707615099999999  0.9601972700000000  0.5463388400000000   0.1707615100000000  0.9601972700000000  0.9536611600000000   0.6707615099999999  0.5398027300000000  0.0463388400000000   0.8292384900000001  0.4601972700000000  0.5463388400000000   0.3292384900000000  0.0398027300000000  0.4536611600000000   0.4864201500000000  0.1587845700000000  0.0556413500000000   0.9864201500000001  0.3412154300000000  0.9443586500000000   0.5135798499999999  0.6587845700000000  0.4443586500000000   0.0135798500000000  0.8412154300000000  0.5556413499999999   0.5135798499999999  0.8412154300000000  0.9443586500000000   0.0135798500000000  0.6587845700000000  0.0556413500000000   0.4864201500000000  0.3412154300000000  0.5556413499999999   0.9864201500000001  0.1587845700000000  0.4443586500000000   0.3612688300000000  0.1017925700000000  0.6543510299999999   0.8612688300000000  0.3982074300000000  0.3456489700000000   0.6387311700000000  0.6017925700000000  0.8456489700000001   0.1387311700000000  0.8982074300000000  0.1543510300000000   0.6387311700000000  0.8982074300000000  0.3456489700000000   0.1387311700000000  0.6017925700000000  0.6543510299999999   0.3612688300000000  0.3982074300000000  0.1543510300000000   0.8612688300000000  0.1017925700000000  0.8456489700000001   0.7778905600000000  0.2570053100000000  0.1936555600000000   0.2778905600000000  0.2429946900000000  0.8063444399999999   0.2221094400000000  0.7570053100000000  0.3063444400000000   0.7221094400000000  0.7429946900000000  0.6936555600000001   0.2221094400000000  0.7429946900000000  0.8063444399999999   0.7221094400000000  0.7570053100000000  0.1936555600000000   0.7778905600000000  0.2429946900000000  0.6936555600000001   0.2778905600000000  0.2570053100000000  0.3063444400000000   0.4429903100000000  0.1767141000000000  0.6193702900000000   0.9429903100000000  0.3232859000000000  0.3806297100000000   0.5570096900000000  0.6767141000000000  0.8806297100000000   0.0570096900000000  0.8232859000000000  0.1193702900000000   0.5570096900000000  0.8232859000000000  0.3806297100000000   0.0570096900000000  0.6767141000000000  0.6193702900000000   0.4429903100000000  0.3232859000000000  0.1193702900000000   0.9429903100000000  0.1767141000000000  0.8806297100000000   0.3986981300000000  0.1055748000000000  0.7227629700000000   0.8986981300000000  0.3944252000000000  0.2772370300000000   0.6013018700000000  0.6055748000000001  0.7772370300000000   0.1013018700000000  0.8944252000000000  0.2227629700000000   0.6013018700000000  0.8944252000000000  0.2772370300000000   0.1013018700000000  0.6055748000000001  0.7227629700000000   0.3986981300000000  0.3944252000000000  0.2227629700000000   0.8986981300000000  0.1055748000000000  0.7772370300000000vasp-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     3     2     1 0.000 0.000 0.000