# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e7ae85f7-176f-43b3-b930-02088d6a1ab8/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 InI2 / Pnna (52) / materials id 29312](https://mdr.nims.go.jp/datasets/baf7d16b-fa28-4457-a9e5-5145389d9656)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell In I   1.0     8.3123219600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6950101100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9919549100000005 In I   8  16Direct   0.2500000000000000  0.0000000000000000  0.1758067300000000   0.2500000000000000  0.5000000000000000  0.3241932700000000   0.7500000000000000  0.0000000000000000  0.8241932700000000   0.7500000000000000  0.5000000000000000  0.6758067300000000   0.6586801000000000  0.2500000000000000  0.2500000000000000   0.8413199000000000  0.7500000000000000  0.2500000000000000   0.3413199000000000  0.7500000000000000  0.7500000000000000   0.1586801000000000  0.2500000000000000  0.7500000000000000   0.5125600300000002  0.9502120800000000  0.3187490400000000   0.5125600300000002  0.5497879200000000  0.1812509600000000   0.9874399699999999  0.4502120800000000  0.1812509600000000   0.9874399699999999  0.0497879200000000  0.3187490400000000   0.4874399700000000  0.0497879200000000  0.6812509600000001   0.4874399700000000  0.4502120800000000  0.8187490400000000   0.0125600300000000  0.5497879200000000  0.8187490400000000   0.0125600300000000  0.9502120800000000  0.6812509600000001   0.3487212200000000  0.2000324400000000  0.0407401300000000   0.3487212200000000  0.2999675600000000  0.4592598700000000   0.1512787800000000  0.7000324400000000  0.4592598700000000   0.1512787800000000  0.7999675600000000  0.0407401300000000   0.6512787799999999  0.7999675600000000  0.9592598700000000   0.6512787799999999  0.7000324400000000  0.5407401300000000   0.8487212200000001  0.2999675600000000  0.5407401300000000   0.8487212200000001  0.2000324400000000  0.9592598700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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