# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9f18fef-b57d-448d-afb4-257b284e57e3/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 Sr3Bi(ClO)3 / Pnma (62) / materials id 558642](https://mdr.nims.go.jp/datasets/86798def-8977-4952-bfb1-788ebfd64221)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</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 Bi Cl O   1.0     6.6447837300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4151080900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5625974500000002 Sr Bi Cl O  12   4  12  12Direct   0.3279215700000000  0.4295421200000000  0.1089224900000000   0.8405769800000000  0.2500000000000000  0.0337057400000000   0.8279215700000000  0.4295421200000000  0.3910775100000000   0.6720784300000000  0.5704578800000000  0.8910775100000000   0.8279215700000000  0.0704578800000000  0.3910775100000000   0.1720784300000000  0.9295421200000000  0.6089224900000000   0.6594230200000000  0.7500000000000000  0.5337057400000000   0.6720784300000000  0.9295421200000000  0.8910775100000000   0.3279215700000000  0.0704578800000000  0.1089224900000000   0.1720784300000000  0.5704578800000000  0.6089224900000000   0.3405769800000000  0.2500000000000000  0.4662942600000000   0.1594230200000000  0.7500000000000000  0.9662942600000000   0.6021096800000000  0.7500000000000000  0.1320615400000000   0.8978903200000000  0.2500000000000000  0.6320615400000000   0.3978903200000000  0.2500000000000000  0.8679384600000000   0.1021096800000000  0.7500000000000000  0.3679384600000000   0.1027615300000000  0.0068625300000000  0.8561329799999999   0.5770536500000000  0.2500000000000000  0.2314049300000000   0.1027615300000000  0.4931374700000000  0.8561329799999999   0.0770536500000000  0.2500000000000000  0.2685950700000000   0.8972384700000000  0.9931374700000000  0.1438670200000000   0.6027615300000000  0.0068625300000000  0.6438670200000001   0.8972384700000000  0.5068625300000000  0.1438670200000000   0.3972384700000000  0.9931374700000000  0.3561329800000000   0.6027615300000000  0.4931374700000000  0.6438670200000001   0.4229463500000000  0.7500000000000000  0.7685950699999999   0.3972384700000000  0.5068625300000000  0.3561329800000000   0.9229463500000000  0.7500000000000000  0.7314049300000001   0.5768655200000000  0.1229201700000000  0.9507148399999999   0.4231344800000000  0.6229201700000000  0.0492851600000000   0.9231344800000000  0.8770798300000000  0.4507148400000000   0.2003839700000000  0.2500000000000000  0.0083539100000000   0.7996160300000000  0.7500000000000000  0.9916460900000000   0.0768655200000000  0.3770798300000000  0.5492851600000002   0.7003839700000001  0.2500000000000000  0.4916460900000000   0.2996160300000000  0.7500000000000000  0.5083539100000001   0.9231344800000000  0.6229201700000000  0.4507148400000000   0.0768655200000000  0.1229201700000000  0.5492851600000002   0.5768655200000000  0.3770798300000000  0.9507148399999999   0.4231344800000000  0.8770798300000000  0.0492851600000000vasp-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     2 0.000 0.000 0.000