# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a350933-c090-4504-aa35-63d25065eb38/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 Sr(AlCl4)2 / I4_1/acd (142) / materials id 569869](https://mdr.nims.go.jp/datasets/acd565f5-a5c7-4b94-a71a-bf86552673ff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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/POSCAR-unitcell Sr Al Cl   1.0    11.4190149200000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4190149200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.5021069900000015 Sr Al Cl   8  16  64Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5364269300000000  0.7500000000000000  0.8750000000000000   0.9635730700000000  0.2500000000000000  0.8750000000000000   0.2500000000000000  0.9635730700000000  0.6250000000000000   0.4635730700000000  0.2500000000000000  0.8750000000000000   0.2500000000000000  0.5364269300000000  0.1250000000000000   0.2500000000000000  0.0364269300000000  0.1250000000000000   0.2500000000000000  0.4635730700000000  0.6250000000000000   0.0364269300000000  0.7500000000000000  0.8750000000000000   0.0364269300000000  0.2500000000000000  0.3750000000000000   0.4635730700000000  0.7500000000000000  0.3750000000000000   0.7500000000000000  0.4635730700000000  0.1250000000000000   0.9635730700000000  0.7500000000000000  0.3750000000000000   0.7500000000000000  0.0364269300000000  0.6250000000000000   0.7500000000000000  0.5364269300000000  0.6250000000000000   0.7500000000000000  0.9635730700000000  0.1250000000000000   0.5364269300000000  0.2500000000000000  0.3750000000000000   0.5678906699999999  0.2499140200000000  0.7879728699999999   0.7500859800000000  0.0678906700000000  0.0379728700000000   0.7500859800000000  0.4321093300000000  0.7120271300000001   0.2500859800000000  0.0678906700000000  0.7120271300000001   0.3604600800000000  0.0934350200000000  0.8862526500000000   0.5678906699999999  0.2500859800000000  0.9620271300000000   0.1395399200000000  0.9065649800000000  0.8637473500000000   0.8604600800000000  0.0934350200000000  0.8637473500000000   0.4065649800000000  0.3604600800000000  0.6362526500000000   0.4065649800000000  0.1395399200000000  0.1137473500000000   0.2499140200000000  0.9321093300000000  0.0379728700000000   0.5934350200000000  0.6395399200000000  0.6362526500000000   0.1395399200000000  0.5934350200000000  0.8862526500000000   0.9321093300000000  0.7499140200000001  0.7879728699999999   0.7499140200000001  0.5678906699999999  0.0379728700000000   0.7499140200000001  0.9321093300000000  0.7120271300000001   0.3604600800000000  0.4065649800000000  0.8637473500000000   0.8604600800000000  0.4065649800000000  0.8862526500000000   0.0934350200000000  0.6395399200000000  0.1137473500000000   0.4321093300000000  0.7499140200000001  0.9620271300000000   0.0678906700000000  0.2499140200000000  0.9620271300000000   0.5934350200000000  0.8604600800000000  0.1137473500000000   0.2500859800000000  0.4321093300000000  0.0379728700000000   0.9065649800000000  0.3604600800000000  0.1137473500000000   0.9065649800000000  0.1395399200000000  0.6362526500000000   0.4321093300000000  0.7500859800000000  0.7879728699999999   0.0678906700000000  0.2500859800000000  0.7879728699999999   0.6395399200000000  0.5934350200000000  0.8637473500000000   0.2499140200000000  0.5678906699999999  0.7120271300000001   0.0934350200000000  0.8604600800000000  0.6362526500000000   0.9321093300000000  0.7500859800000000  0.9620271300000000   0.6395399200000000  0.9065649800000000  0.8862526500000000   0.0678906700000000  0.7499140200000001  0.2879728700000000   0.2500859800000000  0.5678906699999999  0.5379728699999999   0.2500859800000000  0.9321093300000000  0.2120271300000000   0.7500859800000000  0.5678906699999999  0.2120271300000000   0.8604600800000000  0.5934350200000000  0.3862526500000000   0.0678906700000000  0.7500859800000000  0.4620271300000000   0.6395399200000000  0.4065649800000000  0.3637473500000000   0.3604600800000000  0.5934350200000000  0.3637473500000000   0.9065649800000000  0.8604600800000000  0.1362526500000000   0.9065649800000000  0.6395399200000000  0.6137473500000000   0.7499140200000001  0.4321093300000000  0.5379728699999999   0.0934350200000000  0.1395399200000000  0.1362526500000000   0.6395399200000000  0.0934350200000000  0.3862526500000000   0.4321093300000000  0.2499140200000000  0.2879728700000000   0.2499140200000000  0.0678906700000000  0.5379728699999999   0.2499140200000000  0.4321093300000000  0.2120271300000000   0.8604600800000000  0.9065649800000000  0.3637473500000000   0.3604600800000000  0.9065649800000000  0.3862526500000000   0.5934350200000000  0.1395399200000000  0.6137473500000000   0.9321093300000000  0.2499140200000000  0.4620271300000000   0.5678906699999999  0.7499140200000001  0.4620271300000000   0.0934350200000000  0.3604600800000000  0.6137473500000000   0.7500859800000000  0.9321093300000000  0.5379728699999999   0.4065649800000000  0.8604600800000000  0.6137473500000000   0.4065649800000000  0.6395399200000000  0.1362526500000000   0.9321093300000000  0.2500859800000000  0.2879728700000000   0.5678906699999999  0.7500859800000000  0.2879728700000000   0.1395399200000000  0.0934350200000000  0.3637473500000000   0.7499140200000001  0.0678906700000000  0.2120271300000000   0.5934350200000000  0.3604600800000000  0.1362526500000000   0.4321093300000000  0.2500859800000000  0.4620271300000000   0.1395399200000000  0.4065649800000000  0.3862526500000000vasp-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     1 0.000 0.000 0.000