# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/177515b4-f5ce-4d7b-861c-222e787d696c/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 In3SnI5 / P2_1/c (14) / materials id 568522](https://mdr.nims.go.jp/datasets/93d94235-45e3-47b0-86d4-540e62eb22ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  80</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 = 313.407900     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 Sn I   1.0     8.7183020899999999    0.0000000000000000    0.0161970000000000     0.0000000000000000    8.6788293599999999    0.0000000000000000    -7.2069923800000000    0.0000000000000000   16.8771939400000015 In Sn I  12   4  20Direct   0.0719179000000000  0.8023008600000000  0.0306050300000000   0.9280821000000000  0.1976991400000000  0.9693949700000000   0.8899719400000000  0.6938713900000000  0.2511705300000000   0.1100280600000000  0.1938713900000000  0.2488294700000000   0.9280821000000000  0.3023008600000000  0.4693949700000000   0.6164218200000000  0.5345163000000002  0.7492595399999999   0.1100280600000000  0.3061286100000000  0.7488294700000000   0.6164218200000000  0.9654836999999999  0.2492595400000000   0.8899719400000000  0.8061286100000000  0.7511705300000000   0.3835781800000000  0.4654837000000000  0.2507404600000000   0.3835781800000000  0.0345163000000000  0.7507404600000001   0.0719179000000000  0.6976991400000000  0.5306050300000000   0.6085070600000000  0.3237856200000000  0.0830302000000000   0.3914929400000000  0.6762143800000000  0.9169697999999999   0.6085070600000000  0.1762143800000000  0.5830302000000001   0.3914929400000000  0.8237856200000000  0.4169698000000000   0.7611897100000000  0.3319350400000000  0.2624040300000000   0.2007306400000000  0.9829047900000000  0.8931283100000000   0.3139276300000000  0.3339716300000000  0.6122923100000000   0.5335817300000000  0.3464200200000000  0.8926831500000000   0.5335817300000000  0.1535799800000000  0.3926831500000000   0.9458025600000000  0.0103640200000000  0.6031558400000000   0.2388102900000000  0.6680649599999999  0.7375959700000000   0.6860723700000000  0.8339716300000000  0.8877076900000000   0.4664182700000000  0.6535799799999999  0.1073168500000000   0.2388102900000000  0.8319350400000000  0.2375959700000000   0.9458025600000000  0.4896359800000000  0.1031558400000000   0.4664182700000000  0.8464200200000001  0.6073168500000000   0.0541974400000000  0.5103640199999999  0.8968441600000000   0.7611897100000000  0.1680649600000000  0.7624040300000000   0.2007306400000000  0.5170952100000000  0.3931283100000000   0.7992693600000000  0.0170952100000000  0.1068716900000000   0.6860723700000000  0.6660283700000000  0.3877076900000000   0.0541974400000000  0.9896359800000000  0.3968441600000000   0.7992693600000000  0.4829047900000000  0.6068716900000000   0.3139276300000000  0.1660283700000000  0.1122923100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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