# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6337ac9f-3c44-4f89-87f6-8a2e9d710f0a/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 ZnCl2 / P2_1/c (14) / materials id 571540](https://mdr.nims.go.jp/datasets/4f8c35ba-a42c-4388-91db-c7e0a8b47bd1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  96</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 = 359.739900     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 Zn Cl   1.0     6.4966554700000003    0.0000000000000000   -0.0580980000000000     0.0000000000000000   11.3625735999999993    0.0000000000000000    -6.0998616500000002    0.0000000000000000   12.2809438199999992 Zn Cl  12  24Direct   0.1512514600000000  0.6636071000000000  0.8212386500000000   0.7562846000000000  0.3167895200000000  0.4225993200000000   0.8487485400000000  0.1636071000000000  0.6787613500000000   0.8487485400000000  0.3363929000000000  0.1787613500000000   0.7562846000000000  0.1832104800000000  0.9225993200000000   0.2437154000000000  0.6832104800000001  0.5774006800000000   0.3585609700000000  0.0050192100000000  0.6893953800000000   0.2437154000000000  0.8167895199999999  0.0774006800000000   0.1512514600000000  0.8363929000000000  0.3212386500000000   0.6414390300000000  0.9949807899999999  0.3106046200000000   0.6414390300000000  0.5050192100000002  0.8106046200000000   0.3585609700000000  0.4949807900000000  0.1893953800000000   0.0297318600000000  0.3227004200000000  0.3639034700000000   0.4593852200000000  0.5159237400000001  0.6258683300000000   0.9414520300000000  0.3238762400000000  0.6086132600000000   0.5189892500000000  0.1587838400000000  0.3643494900000000   0.9414520300000000  0.1761237600000000  0.1086132600000000   0.9702681399999999  0.6772995800000000  0.6360965300000000   0.9711655100000000  0.5013903500000000  0.1273061100000000   0.4614174400000000  0.3377958900000000  0.1187627400000000   0.0297318600000000  0.1772995800000000  0.8639034700000000   0.5189892500000000  0.3412161600000000  0.8643494899999999   0.0585479700000000  0.6761237600000001  0.3913867400000000   0.9711655100000000  0.9986096500000000  0.6273061099999999   0.5385825600000000  0.8377958900000000  0.3812372600000000   0.5406147800000001  0.4840762600000000  0.3741316700000000   0.4614174400000000  0.1622041100000000  0.6187627400000000   0.0585479700000000  0.8238762400000000  0.8913867400000000   0.5406147800000001  0.0159237400000000  0.8741316700000000   0.4593852200000000  0.9840762600000000  0.1258683300000000   0.4810107500000000  0.8412161600000000  0.6356505100000001   0.0288344900000000  0.4986096500000000  0.8726938900000000   0.4810107500000000  0.6587838400000000  0.1356505100000000   0.5385825600000000  0.6622041100000000  0.8812372600000000   0.9702681399999999  0.8227004200000000  0.1360965300000000   0.0288344900000000  0.0013903500000000  0.3726938900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     2     2 0.000 0.000 0.000