# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/576a11a3-9de8-4584-bff7-65c5f4798fc6/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 Dy5C2I9 / P2_1/c (14) / materials id 570607](https://mdr.nims.go.jp/datasets/489225f5-0058-4d70-bf90-948775da81bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</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 = 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 Dy C I   1.0    10.5236955400000003    0.0000000000000000   -0.0350855900000000     0.0000000000000000   17.0147501599999984    0.0000000000000000    -7.2589873300000001    0.0000000000000000   11.8622119399999999 Dy C I  20   8  36Direct   0.4907407500000000  0.5548274900000000  0.7455324200000000   0.7026572300000000  0.8194040499999999  0.5524330800000000   0.4839240600000000  0.3430496000000000  0.7814587400000000   0.6530670400000000  0.4592777500000000  0.0348846400000000   0.5092592500000002  0.0548274900000000  0.7544675800000000   0.2973427700000000  0.1805959500000000  0.4475669200000000   0.3469329600000000  0.9592777500000000  0.4651153600000000   0.3469329600000000  0.5407222500000000  0.9651153600000000   0.8439638000000000  0.9422212599999999  0.8040360100000000   0.2973427700000000  0.3194040500000000  0.9475669200000000   0.8439638000000000  0.5577787400000001  0.3040360100000000   0.4839240600000000  0.1569504000000000  0.2814587400000000   0.5160759400000000  0.8430496000000001  0.7185412600000001   0.1560362000000000  0.4422212600000000  0.6959639900000000   0.1560362000000000  0.0577787400000000  0.1959639900000000   0.5092592500000002  0.4451725100000000  0.2544675800000000   0.7026572300000000  0.6805959500000001  0.0524330800000000   0.5160759400000000  0.6569503999999999  0.2185412600000000   0.6530670400000000  0.0407222500000000  0.5348846400000000   0.4907407500000000  0.9451725100000000  0.2455324200000000   0.5693008399999999  0.5305086800000001  0.1641513600000000   0.6244796900000000  0.9149141700000000  0.6171701900000000   0.4306991600000000  0.4694913200000000  0.8358486400000000   0.3755203100000000  0.4149141700000000  0.8828298100000000   0.5693008399999999  0.9694913200000000  0.6641513600000000   0.6244796900000000  0.5850858299999999  0.1171701900000000   0.4306991600000000  0.0305086800000000  0.3358486400000000   0.3755203100000000  0.0850858300000000  0.3828298100000000   0.4069739900000000  0.5659255800000000  0.3489244500000000   0.0050768200000000  0.8168721900000000  0.7526718999999999   0.1814689100000000  0.9400243699999999  0.0386073700000000   0.4038035800000000  0.1905046600000000  0.8586550400000000   0.3997334700000000  0.6986114900000000  0.8303183800000000   0.4038035800000000  0.3094953400000000  0.3586550400000000   0.1936280400000000  0.3161241300000000  0.5552944500000000   0.8079786900000000  0.5649593100000000  0.9450920700000000   0.8063719600000000  0.6838758700000001  0.4447055500000000   0.5961964200000001  0.8094953400000000  0.1413449600000000   0.1814689100000000  0.5599756300000001  0.5386073700000000   0.3997334700000000  0.8013885100000000  0.3303183800000000   0.7891211600000000  0.1755376900000000  0.4676198900000000   0.6002665300000001  0.1986114900000000  0.6696816200000000   0.7891211600000000  0.3244623100000000  0.9676198900000000   0.8185310900000000  0.0599756300000000  0.9613926300000000   0.9738405900000000  0.0647718900000000  0.7377233900000000   0.5930260100000000  0.0659255800000000  0.1510755500000000   0.0261594100000000  0.9352281099999999  0.2622766100000000   0.2108788400000000  0.8244623100000000  0.5323801100000001   0.9738405900000000  0.4352281100000000  0.2377233900000000   0.1936280400000000  0.1838758700000000  0.0552944500000000   0.2108788400000000  0.6755376900000001  0.0323801100000000   0.5961964200000001  0.6905046600000000  0.6413449600000001   0.8063719600000000  0.8161241299999999  0.9447055500000000   0.5930260100000000  0.4340744200000000  0.6510755500000001   0.0050768200000000  0.6831278100000000  0.2526719000000000   0.8185310900000000  0.4400243700000000  0.4613926300000000   0.1920213100000000  0.4350406900000000  0.0549079300000000   0.1920213100000000  0.0649593100000000  0.5549079299999999   0.9949231800000000  0.3168721900000000  0.7473281000000001   0.8079786900000000  0.9350406900000000  0.4450920700000000   0.4069739900000000  0.9340744200000000  0.8489244499999999   0.9949231800000000  0.1831278100000000  0.2473281000000000   0.0261594100000000  0.5647718900000001  0.7622766100000000   0.6002665300000001  0.3013885100000000  0.1696816200000000vasp-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     2     1     2 0.000 0.000 0.000