# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1dc2cb4-4dca-44bc-bcdc-0780a7ea432a/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 CaEr15Si8Se11ClO28 / Cm (8) / materials id 720985](https://mdr.nims.go.jp/datasets/8063ba12-9164-43c9-8573-f07505b75c13)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  30</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  22</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  56</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 Ca Er Si Se Cl O   1.0    17.9156954800000001    0.0000000000000000    0.0148128200000000     0.0000000000000000   11.7136445400000007    0.0000000000000000    -7.5723173399999997    0.0000000000000000    8.8952494099999999 Ca Er Si Se Cl O   2  30  16  22   2  56Direct   0.6685270100000000  0.0000000000000000  0.1741251400000000   0.1685270100000000  0.5000000000000000  0.1741251400000000   0.5792108300000001  0.7638664500000000  0.3261807100000000   0.3761398800000000  0.3228653400000000  0.3051373600000000   0.6710847099999999  0.0000000000000000  0.6538199900000000   0.6276879500000000  0.6726832899999999  0.0472697800000000   0.6228755500000001  0.3253575000000000  0.6977259300000000   0.5792108300000001  0.2361335500000000  0.3261807100000000   0.8734482600000000  0.1746504600000000  0.9478869300000000   0.8351262100000000  0.5000000000000000  0.8353844600000000   0.6276879500000000  0.3273167100000000  0.0472697800000000   0.9184558300000000 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0.8533047600000000   0.7134452200000000  0.8693583800000000  0.8398761700000000   0.5818244900000000  0.2332968700000000  0.8297612300000000vasp-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     1     2     2 0.000 0.000 0.000