# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91701798-dbe7-431b-a265-16d2d5a103f2/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 InH4NCl4 / I4_1/a (88) / materials id 863731](https://mdr.nims.go.jp/datasets/96dcea7b-2acd-4326-8a71-f9d57c3f343f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</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 = 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 In H N Cl   1.0     7.1315055599999999    0.0000000200000000    0.0000000000000000    -0.0000000200000000    7.1315055599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5522008399999994 In H N Cl   4  16   4  16Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.4596670800000000  0.1114980700000000  0.7917713500000000   0.3885019300000000  0.9596670800000000  0.7082286500000000   0.6114980700000000  0.0403329200000000  0.7082286500000000   0.9596670800000000  0.1114980700000000  0.9582286500000000   0.5403329200000000  0.8885019300000000  0.7917713500000000   0.8885019300000000  0.9596670800000000  0.0417713500000000   0.1114980700000000  0.0403329200000000  0.0417713500000000   0.0403329200000000  0.8885019300000000  0.9582286500000000   0.9596670800000000  0.6114980700000000  0.2917713500000000   0.8885019300000000  0.4596670800000000  0.2082286500000000   0.1114980700000000  0.5403329200000000  0.2082286500000000   0.4596670800000000  0.6114980700000000  0.4582286500000000   0.0403329200000000  0.3885019300000000  0.2917713500000000   0.3885019300000000  0.4596670800000000  0.5417713500000000   0.6114980700000000  0.5403329200000000  0.5417713500000000   0.5403329200000000  0.3885019300000000  0.4582286500000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2712999700000000  0.6627457400000001  0.0888856400000000   0.8372542600000000  0.2712999700000000  0.8388856400000000   0.3372542600000000  0.2712999700000000  0.9111143600000000   0.7287000299999999  0.3372542600000000  0.0888856400000000   0.7712999700000001  0.6627457400000001  0.6611143600000000   0.1627457400000000  0.7287000299999999  0.8388856400000000   0.6627457400000001  0.7287000299999999  0.9111143600000000   0.2287000300000000  0.3372542600000000  0.6611143600000000   0.7712999700000001  0.1627457400000000  0.5888856400000000   0.3372542600000000  0.7712999700000001  0.3388856400000000   0.8372542600000000  0.7712999700000001  0.4111143600000000   0.2287000300000000  0.8372542600000000  0.5888856400000000   0.2712999700000000  0.1627457400000000  0.1611143600000000   0.6627457400000001  0.2287000300000000  0.3388856400000000   0.1627457400000000  0.2287000300000000  0.4111143600000000   0.7287000299999999  0.8372542600000000  0.1611143600000000vasp-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     1 0.000 0.000 0.000