# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9311618e-d47d-4aa2-8aa4-b1f50c7feea2/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 Sr5B3ClO9 / C222_1 (20) / materials id 555203](https://mdr.nims.go.jp/datasets/c9dc4661-5e06-4ae1-b4f5-e1ababed1794)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</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 B Cl O   1.0     9.9789474800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1610598000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3744626999999996 Sr B Cl O  20  12   4  36Direct   0.2614225800000000  0.0000000000000000  0.0000000000000000   0.6326301000000000  0.8721432000000000  0.9369332400000000   0.7385774199999999  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.8659126000000000  0.7500000000000000   0.0000000000000000  0.1340874000000000  0.2500000000000000   0.0000000000000000  0.1372945600000000  0.7500000000000000   0.3673699000000000  0.1278568000000000  0.4369332400000000   0.0000000000000000  0.8627054400000000  0.2500000000000000   0.3673699000000000  0.8721432000000000  0.5630667600000000   0.6326301000000000  0.1278568000000000  0.0630667600000000   0.7614225800000000  0.5000000000000000  0.0000000000000000   0.1326301000000000  0.3721432000000000  0.9369332400000000   0.2385774200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.3659126000000000  0.7500000000000000   0.5000000000000000  0.6340874000000001  0.2500000000000000   0.5000000000000000  0.6372945600000000  0.7500000000000000   0.8673699000000000  0.6278568000000000  0.4369332400000000   0.5000000000000000  0.3627054400000000  0.2500000000000000   0.8673699000000000  0.3721432000000000  0.5630667600000000   0.1326301000000000  0.6278568000000000  0.0630667600000000   0.1976591300000000  0.7124593299999999  0.4710787500000000   0.8023408700000000  0.7124593299999999  0.0289212500000000   0.8695456699999999  0.0000000000000000  0.0000000000000000   0.1976591300000000  0.2875406700000000  0.5289212500000000   0.1304543300000000  0.0000000000000000  0.5000000000000000   0.8023408700000000  0.2875406700000000  0.9710787500000000   0.6976591300000000  0.2124593300000000  0.4710787500000000   0.3023408700000000  0.2124593300000000  0.0289212500000000   0.3695456700000000  0.5000000000000000  0.0000000000000000   0.6976591300000000  0.7875406700000001  0.5289212500000000   0.6304543300000001  0.5000000000000000  0.5000000000000000   0.3023408700000000  0.7875406700000001  0.9710787500000000   0.0000000000000000  0.5513379100000000  0.7500000000000000   0.0000000000000000  0.4486620900000000  0.2500000000000000   0.5000000000000000  0.0513379100000000  0.7500000000000000   0.5000000000000000  0.9486620900000000  0.2500000000000000   0.9903639300000000  0.0000000000000000  0.5000000000000000   0.1461231300000000  0.1992664700000000  0.4870119100000000   0.0096360700000000  0.0000000000000000  0.0000000000000000   0.8030608600000000  0.0001863300000000  0.1643266500000000   0.1461231300000000  0.8007335300000000  0.5129880900000000   0.8825475200000000  0.3534748100000000  0.8861925900000001   0.1174524800000000  0.6465251900000000  0.3861925900000000   0.1969391400000000  0.9998136700000000  0.6643266500000000   0.8030608600000000  0.9998136700000000  0.8356733500000000   0.8538768700000000  0.1992664700000000  0.0129880900000000   0.8315946700000000  0.8090030300000000  0.4897761200000000   0.8825475200000000  0.6465251900000000  0.1138074100000000   0.1969391400000000  0.0001863300000000  0.3356733500000000   0.1684053300000000  0.1909969700000000  0.9897761200000000   0.8538768700000000  0.8007335300000000  0.9870119100000000   0.1684053300000000  0.8090030300000000  0.0102238800000000   0.1174524800000000  0.3534748100000000  0.6138074099999999   0.8315946700000000  0.1909969700000000  0.5102238800000001   0.4903639300000000  0.5000000000000000  0.5000000000000000   0.6461231300000000  0.6992664700000000  0.4870119100000000   0.5096360700000000  0.5000000000000000  0.0000000000000000   0.3030608600000000  0.5001863300000000  0.1643266500000000   0.6461231300000000  0.3007335300000000  0.5129880900000000   0.3825475200000000  0.8534748100000000  0.8861925900000001   0.6174524800000001  0.1465251900000000  0.3861925900000000   0.6969391400000000  0.4998136700000000  0.6643266500000000   0.3030608600000000  0.4998136700000000  0.8356733500000000   0.3538768700000000  0.6992664700000000  0.0129880900000000   0.3315946700000000  0.3090030300000000  0.4897761200000000   0.3825475200000000  0.1465251900000000  0.1138074100000000   0.6969391400000000  0.5001863300000000  0.3356733500000000   0.6684053300000000  0.6909969700000000  0.9897761200000000   0.3538768700000000  0.3007335300000000  0.9870119100000000   0.6684053300000000  0.3090030300000000  0.0102238800000000   0.6174524800000001  0.8534748100000000  0.6138074099999999   0.3315946700000000  0.6909969700000000  0.5102238800000001vasp-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     3 0.000 0.000 0.000