# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0006c83-e8d2-458b-a191-da47ac340795/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 Sr5(Br4Cl)2 / P4/n (85) / materials id 28021](https://mdr.nims.go.jp/datasets/46857e79-6f49-4ea8-b5a1-325b9cc030f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  20</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 Cl Br Sr   1.0    11.3676674999999996   -0.0000000100000000    0.0000000000000000     0.0000000100000000   11.3676674999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9360325400000002 Cl Br Sr   4  16  10Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0895105700000000  0.7098248600000000  0.8898849800000000   0.7901751400000000  0.5895105700000001  0.8898849800000000   0.2098248600000000  0.4104894300000000  0.8898849800000000   0.9104894300000000  0.2901751400000000  0.8898849800000000   0.4104894300000000  0.7901751400000000  0.1101150200000000   0.7098248600000000  0.9104894300000000  0.1101150200000000   0.4086260000000000  0.2138859600000000  0.6285142300000000   0.2861140400000000  0.9086260000000000  0.6285142300000000   0.7138859600000000  0.0913740000000000  0.6285142300000000   0.5913740000000001  0.7861140400000000  0.6285142300000000   0.0913740000000000  0.2861140400000000  0.3714857700000000   0.2138859600000000  0.5913740000000001  0.3714857700000000   0.7861140400000000  0.4086260000000000  0.3714857700000000   0.9086260000000000  0.7138859600000000  0.3714857700000000   0.5895105700000001  0.2098248600000000  0.1101150200000000   0.2901751400000000  0.0895105700000000  0.1101150200000000   0.0000000000000000  0.5000000000000000  0.1372495300000000   0.5000000000000000  0.0000000000000000  0.8627504699999999   0.8557760400000000  0.8462778800000000  0.7507886600000000   0.6537221200000001  0.3557760400000000  0.7507886600000000   0.3462778800000000  0.6442239599999999  0.7507886600000000   0.1442239600000000  0.1537221200000000  0.7507886600000000   0.6442239599999999  0.6537221200000001  0.2492113400000000   0.8462778800000000  0.1442239600000000  0.2492113400000000   0.1537221200000000  0.8557760400000000  0.2492113400000000   0.3557760400000000  0.3462778800000000  0.2492113400000000vasp-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     3 0.000 0.000 0.000