# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2463a0bd-2f7f-49c5-a2a8-e2b19ee030f8/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 InCl / P2_13 (198) / materials id 23276](https://mdr.nims.go.jp/datasets/f5de7af2-7a24-43a2-a222-0648d20d3c15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 Cl In   1.0    12.0079064199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0079064199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0079064199999994 Cl In  32  32Direct   0.4457553600000000  0.4984900300000000  0.8015041100000000   0.8015041100000000  0.4457553600000000  0.4984900300000000   0.4984900300000000  0.8015041100000000  0.4457553600000000   0.0015099700000000  0.1984958900000000  0.9457553600000000   0.3015041100000000  0.0542446400000000  0.5015099700000001   0.5015099700000001  0.3015041100000000  0.0542446400000000   0.6984958900000000  0.5542446400000001  0.9984900300000000   0.1984958900000000  0.9457553600000000  0.0015099700000000   0.9984900300000000  0.6984958900000000  0.5542446400000001   0.9457553600000000  0.0015099700000000  0.1984958900000000   0.5542446400000001  0.9984900300000000  0.6984958900000000   0.0542446400000000  0.5015099700000001  0.3015041100000000   0.5585635099999999  0.4912733700000000  0.3023514300000000   0.3023514300000000  0.5585635099999999  0.4912733700000000   0.4912733700000000  0.3023514300000000  0.5585635099999999   0.0087266300000000  0.6976485700000000  0.0585635100000000   0.8023514300000000  0.9414364900000000  0.5087266300000000   0.5087266300000000  0.8023514300000000  0.9414364900000000   0.1976485700000000  0.4414364900000000  0.9912733700000000   0.6976485700000000  0.0585635100000000  0.0087266300000000   0.9912733700000000  0.1976485700000000  0.4414364900000000   0.0585635100000000  0.0087266300000000  0.6976485700000000   0.4414364900000000  0.9912733700000000  0.1976485700000000   0.9414364900000000  0.5087266300000000  0.8023514300000000   0.7069547800000000  0.7069547800000000  0.7069547800000000   0.7930452200000000  0.2930452200000000  0.2069547800000000   0.2069547800000000  0.7930452200000000  0.2930452200000000   0.2930452200000000  0.2069547800000000  0.7930452200000000   0.3000526500000000  0.3000526500000000  0.3000526500000000   0.1999473500000000  0.6999473500000000  0.8000526500000000   0.8000526500000000  0.1999473500000000  0.6999473500000000   0.6999473500000000  0.8000526500000000  0.1999473500000000   0.7478953100000000  0.7138501800000000  0.4676088200000000   0.4676088200000000  0.7478953100000000  0.7138501800000000   0.7138501800000000  0.4676088200000000  0.7478953100000000   0.7861498200000000  0.5323911800000001  0.2478953100000000   0.9676088200000000  0.7521046900000000  0.2861498200000000   0.2861498200000000  0.9676088200000000  0.7521046900000000   0.0323911800000000  0.2521046900000000  0.2138501800000000   0.5323911800000001  0.2478953100000000  0.7861498200000000   0.2138501800000000  0.0323911800000000  0.2521046900000000   0.2478953100000000  0.7861498200000000  0.5323911800000001   0.2521046900000000  0.2138501800000000  0.0323911800000000   0.7521046900000000  0.2861498200000000  0.9676088200000000   0.2513864100000000  0.2836381500000000  0.5338787000000000   0.5338787000000000  0.2513864100000000  0.2836381500000000   0.2836381500000000  0.5338787000000000  0.2513864100000000   0.2163618500000000  0.4661213000000000  0.7513864100000001   0.0338787000000000  0.2486135900000000  0.7163618500000000   0.7163618500000000  0.0338787000000000  0.2486135900000000   0.9661213000000000  0.7486135899999999  0.7836381500000000   0.4661213000000000  0.7513864100000001  0.2163618500000000   0.7836381500000000  0.9661213000000000  0.7486135899999999   0.7513864100000001  0.2163618500000000  0.4661213000000000   0.7486135899999999  0.7836381500000000  0.9661213000000000   0.2486135900000000  0.7163618500000000  0.0338787000000000   0.5350142000000000  0.5350142000000000  0.5350142000000000   0.9649858000000000  0.4649858000000000  0.0350142000000000   0.0350142000000000  0.9649858000000000  0.4649858000000000   0.4649858000000000  0.0350142000000000  0.9649858000000000   0.9639078900000000  0.9639078900000000  0.9639078900000000   0.5360921100000000  0.0360921100000000  0.4639078900000000   0.4639078900000000  0.5360921100000000  0.0360921100000000   0.0360921100000000  0.4639078900000000  0.5360921100000000vasp-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     2 0.000 0.000 0.000