# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45581c24-e7f3-43c7-9e4b-c04ac55a7758/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 Sr7(H6Cl)2 / P-6 (174) / materials id 23827](https://mdr.nims.go.jp/datasets/2f76812b-963f-4120-9683-95908ce10b21)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   6</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  21</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 H Cl Sr   1.0     9.7922315999999991   -0.0000000100000000    0.0000000000000000    -4.8961157999999996    8.4803213399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8793417799999999 H Cl Sr  12   2   7Direct   0.8827500500000000  0.4430900100000000  0.5000000000000000   0.5569099900000001  0.4396600400000000  0.5000000000000000   0.5603399600000001  0.1172499500000000  0.5000000000000000   0.2269779600000000  0.9432075300000000  0.5000000000000000   0.0567924700000000  0.2837704300000000  0.5000000000000000   0.7162295700000000  0.7730220400000000  0.5000000000000000   0.7868679600000000  0.6105366800000001  0.0000000000000000   0.3894633200000000  0.1763312900000000  0.0000000000000000   0.8236687100000000  0.2131320400000000  0.0000000000000000   0.6076637100000000  0.9089508200000000  0.0000000000000000   0.3012871100000000  0.3923362900000000  0.0000000000000000   0.0910491800000000  0.6987128899999999  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.7841935700000000  0.0507265400000000  0.5000000000000000   0.3628082700000000  0.9211498500000000  0.0000000000000000   0.0788501500000000  0.4416584300000000  0.0000000000000000   0.5583415700000001  0.6371917300000001  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.2665329600000000  0.2158064300000000  0.5000000000000000   0.9492734600000000  0.7334670400000001  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     5 0.000 0.000 0.000