# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12a81f3a-bdce-4ac2-830a-9fc4ac1a2d39/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 Ba5Si(Cl3O2)2 / C2/c (15) / materials id 555087](https://mdr.nims.go.jp/datasets/c77692f2-5cef-4b33-80ea-5706004ab552)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 Ba Si Cl O   1.0     9.4125659699999993    0.0000000000000000   -0.0227525000000000     0.0000000000000000   14.6854670600000006    0.0000000000000000    -2.8848345399999999    0.0000000000000000   11.3242871500000000 Ba Si Cl O  20   4  24  16Direct   0.4473140100000000  0.8711562400000000  0.0203306100000000   0.5000000000000000  0.7001464800000000  0.7500000000000000   0.1514175800000000  0.0771884400000000  0.1328856800000000   0.8485824200000001  0.0771884400000000  0.3671143200000000   0.5526859900000001  0.1288437600000000  0.9796693900000000   0.5000000000000000  0.2998535200000000  0.2500000000000000   0.1514175800000000  0.9228115600000000  0.6328856800000000   0.8485824200000001  0.9228115600000000  0.8671143200000000   0.4473140100000000  0.1288437600000000  0.5203306100000000   0.5526859900000001  0.8711562400000000  0.4796693900000000   0.9473140100000000  0.3711562400000000  0.0203306100000000   0.0000000000000000  0.2001464800000000  0.7500000000000000   0.6514175799999999  0.5771884400000000  0.1328856800000000   0.3485824200000000  0.5771884400000000  0.3671143200000000   0.0526859900000000  0.6288437600000000  0.9796693900000000   0.0000000000000000  0.7998535200000000  0.2500000000000000   0.6514175799999999  0.4228115600000000  0.6328856800000000   0.3485824200000000  0.4228115600000000  0.8671143200000000   0.9473140100000000  0.6288437600000000  0.5203306100000000   0.0526859900000000  0.3711562400000000  0.4796693900000000   0.5000000000000000  0.0779296800000000  0.2500000000000000   0.5000000000000000  0.9220703200000000  0.7500000000000000   0.0000000000000000  0.5779296800000000  0.2500000000000000   0.0000000000000000  0.4220703200000000  0.7500000000000000   0.8259931000000000  0.9717792200000001  0.1322453400000000   0.6315478600000000  0.3501165200000000  0.0485919600000000   0.6315478600000000  0.6498834800000000  0.5485919600000000   0.1740069000000000  0.0282207800000000  0.8677546600000000   0.1740069000000000  0.9717792200000001  0.3677546600000000   0.5000000000000000  0.7406977900000000  0.2500000000000000   0.3684521400000000  0.6498834800000000  0.9514080400000000   0.8259931000000000  0.0282207800000000  0.6322453400000000   0.5000000000000000  0.2593022100000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.3684521400000000  0.3501165200000000  0.4514080400000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.3259931000000000  0.4717792200000000  0.1322453400000000   0.1315478600000000  0.8501165200000000  0.0485919600000000   0.1315478600000000  0.1498834800000000  0.5485919600000000   0.6740069000000000  0.5282207799999998  0.8677546600000000   0.6740069000000000  0.4717792200000000  0.3677546600000000   0.0000000000000000  0.2406977900000000  0.2500000000000000   0.8684521400000000  0.1498834800000000  0.9514080400000000   0.3259931000000000  0.5282207799999998  0.6322453400000000   0.0000000000000000  0.7593022100000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.8684521400000000  0.8501165200000000  0.4514080400000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.5789611200000000  0.0201198700000000  0.3691938400000000   0.6231427600000000  0.1451853100000000  0.2139397300000000   0.4210388800000000  0.0201198700000000  0.1308061600000000   0.6231427600000000  0.8548146900000000  0.7139397300000000   0.3768572400000000  0.1451853100000000  0.2860602700000000   0.5789611200000000  0.9798801300000000  0.8691938400000000   0.3768572400000000  0.8548146900000000  0.7860602700000000   0.4210388800000000  0.9798801300000000  0.6308061600000000   0.0789611200000000  0.5201198700000000  0.3691938400000000   0.1231427600000000  0.6451853100000000  0.2139397300000000   0.9210388800000000  0.5201198700000000  0.1308061600000000   0.1231427600000000  0.3548146900000000  0.7139397300000000   0.8768572400000000  0.6451853100000000  0.2860602700000000   0.0789611200000000  0.4798801300000000  0.8691938400000000   0.8768572400000000  0.3548146900000000  0.7860602700000000   0.9210388800000000  0.4798801300000000  0.6308061600000000vasp-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     1     2 0.000 0.000 0.000