# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed55a2e0-f368-437f-8b34-fb11895dc000/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 La3As2ClO7 / P4_2/mnm (136) / materials id 555073](https://mdr.nims.go.jp/datasets/91a7c41b-c830-45e9-b0c2-368418fa354c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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>  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 La As Cl O   1.0    12.9446633500000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9446633500000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5428699100000003 La As Cl O  12   8   4  28Direct   0.7322259700000000  0.7322259700000000  0.0000000000000000   0.0520293600000000  0.3631591200000000  0.5000000000000000   0.2322259700000000  0.7677740300000000  0.5000000000000000   0.7677740300000000  0.2322259700000000  0.5000000000000000   0.6368408800000001  0.9479706400000000  0.5000000000000000   0.5520293600000000  0.1368408800000000  0.0000000000000000   0.2677740300000000  0.2677740300000000  0.0000000000000000   0.8631591199999999  0.4479706400000000  0.0000000000000000   0.3631591200000000  0.0520293600000000  0.5000000000000000   0.9479706400000000  0.6368408800000001  0.5000000000000000   0.1368408800000000  0.5520293600000000  0.0000000000000000   0.4479706400000000  0.8631591199999999  0.0000000000000000   0.2089564400000000  0.9788614200000000  0.0000000000000000   0.7089564400000000  0.5211385800000000  0.5000000000000000   0.4788614200000000  0.2910435600000000  0.5000000000000000   0.0211385800000000  0.7910435600000000  0.0000000000000000   0.7910435600000000  0.0211385800000000  0.0000000000000000   0.5211385800000000  0.7089564400000000  0.5000000000000000   0.9788614200000000  0.2089564400000000  0.0000000000000000   0.2910435600000000  0.4788614200000000  0.5000000000000000   0.1674988600000000  0.1674988600000000  0.5000000000000000   0.3325011400000000  0.6674988600000000  0.0000000000000000   0.8325011400000000  0.8325011400000000  0.5000000000000000   0.6674988600000000  0.3325011400000000  0.0000000000000000   0.5862023000000001  0.7772180700000000  0.2613781800000000   0.9128339500000000  0.7086943900000000  0.0000000000000000   0.4137977000000000  0.2227819300000000  0.7386218200000000   0.7913056100000000  0.4128339500000000  0.5000000000000000   0.5862023000000001  0.7772180700000000  0.7386218200000000   0.0871660500000000  0.2913056100000000  0.0000000000000000   0.7772180700000000  0.5862023000000001  0.7386218200000000   0.9137977000000000  0.2772180700000000  0.2386218200000000   0.0862023000000000  0.7227819300000000  0.7613781800000000   0.7227819300000000  0.0862023000000000  0.2386218200000000   0.2227819300000000  0.4137977000000000  0.2613781800000000   0.7772180700000000  0.5862023000000001  0.2613781800000000   0.0862023000000000  0.7227819300000000  0.2386218200000000   0.4137977000000000  0.2227819300000000  0.2613781800000000   0.2772180700000000  0.9137977000000000  0.2386218200000000   0.4128339500000000  0.7913056100000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2086943900000000  0.5871660500000000  0.5000000000000000   0.9137977000000000  0.2772180700000000  0.7613781800000000   0.7227819300000000  0.0862023000000000  0.7613781800000000   0.2227819300000000  0.4137977000000000  0.7386218200000000   0.5871660500000000  0.2086943900000000  0.5000000000000000   0.2772180700000000  0.9137977000000000  0.7613781800000000   0.7086943900000000  0.9128339500000000  0.0000000000000000   0.2913056100000000  0.0871660500000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000vasp-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     2     4 0.000 0.000 0.000