# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac862e6d-b1c0-475d-9c5a-75371d731622/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 Ca2AlH8S2Cl(O6F)2 / I4/m (87) / materials id 643446](https://mdr.nims.go.jp/datasets/dff1ef57-1ac6-41ce-a198-c4be88e1b426)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   2</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Al H S Cl O F   1.0     6.8358298700000004   -0.0000000100000000    0.0000000000000000     0.0000000100000000    6.8358298700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1159561799999995 Ca Al H S Cl O F   4   2  16   4   2  24   4Direct   0.0000000000000000  0.0000000000000000  0.3009077700000000   0.5000000000000000  0.5000000000000000  0.1990922300000000   0.5000000000000000  0.5000000000000000  0.8009077700000000   0.0000000000000000  0.0000000000000000  0.6990922300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3908090300000000  0.1615832200000000  0.4376179500000000   0.6091909700000000  0.8384167800000000  0.4376179500000000   0.1615832200000000  0.6091909700000000  0.4376179500000000   0.8384167800000000  0.3908090300000000  0.4376179500000000   0.1091909700000000  0.3384167800000000  0.0623820500000000   0.8908090300000000  0.6615832200000000  0.0623820500000000   0.3384167800000000  0.8908090300000000  0.0623820500000000   0.6615832200000000  0.1091909700000000  0.0623820500000000   0.8908090300000000  0.6615832200000000  0.9376179500000000   0.1091909700000000  0.3384167800000000  0.9376179500000000   0.6615832200000000  0.1091909700000000  0.9376179500000000   0.3384167800000000  0.8908090300000000  0.9376179500000000   0.6091909700000000  0.8384167800000000  0.5623820500000001   0.3908090300000000  0.1615832200000000  0.5623820500000001   0.8384167800000000  0.3908090300000000  0.5623820500000001   0.1615832200000000  0.6091909700000000  0.5623820500000001   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6636933500000000  0.9328364400000000  0.3160013800000000   0.3363066500000000  0.0671635600000000  0.3160013800000000   0.9328364400000000  0.3363066500000000  0.3160013800000000   0.0671635600000000  0.6636933500000000  0.3160013800000000   0.8363066500000000  0.5671635600000000  0.1839986200000000   0.1636933500000000  0.4328364400000000  0.1839986200000000   0.5671635600000000  0.1636933500000000  0.1839986200000000   0.4328364400000000  0.8363066500000000  0.1839986200000000   0.9448111600000000  0.7251405000000000  0.0000000000000000   0.0551888400000000  0.2748595000000000  0.0000000000000000   0.7251405000000000  0.0551888400000000  0.0000000000000000   0.2748595000000000  0.9448111600000000  0.0000000000000000   0.1636933500000000  0.4328364400000000  0.8160013800000000   0.8363066500000000  0.5671635600000000  0.8160013800000000   0.4328364400000000  0.8363066500000000  0.8160013800000000   0.5671635600000000  0.1636933500000000  0.8160013800000000   0.3363066500000000  0.0671635600000000  0.6839986200000000   0.6636933500000000  0.9328364400000000  0.6839986200000000   0.0671635600000000  0.6636933500000000  0.6839986200000000   0.9328364400000000  0.3363066500000000  0.6839986200000000   0.4448111600000000  0.2251405000000000  0.5000000000000000   0.5551888400000000  0.7748595000000000  0.5000000000000000   0.2251405000000000  0.5551888400000000  0.5000000000000000   0.7748595000000000  0.4448111600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.1347471100000000   0.5000000000000000  0.5000000000000000  0.3652528900000000   0.5000000000000000  0.5000000000000000  0.6347471099999999   0.0000000000000000  0.0000000000000000  0.8652528900000001vasp-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     3     2 0.000 0.000 0.000