# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64f63236-8a0c-411a-8f6d-80b41410354b/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 Yb(Ga3Te5)2 / C2 (5) / materials id 676644](https://mdr.nims.go.jp/datasets/7ac21ed5-2849-4856-80b6-e779514e08cb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  48</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  80</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 Yb Ga Te   1.0    14.4091241300000004    0.0000000000000000   -0.0242354100000000     0.0000000000000000   14.2619742800000004    0.0000000000000000    -0.0288112700000000    0.0000000000000000   10.1288127499999998 Yb Ga Te   4  24  40Direct   0.6328619300000000  0.3736439800000000  0.2541028300000000   0.3671380700000000  0.3736439800000000  0.7458971700000000   0.1328619300000000  0.8736439800000000  0.2541028300000000   0.8671380700000000  0.8736439800000000  0.7458971700000000   0.2068747100000000  0.6365633900000001  0.1254050600000000   0.2152998900000000  0.3503454200000000  0.1594593900000000   0.9529653400000000  0.7025757100000001  0.1698312600000000   0.7541815700000000  0.5827000000000000  0.2507898100000000   0.0403908300000000  0.2120783400000000  0.3347376700000000   0.3547314600000000  0.5153661000000000  0.4260543800000000   0.6452685400000000  0.5153661000000000  0.5739456199999999   0.9596091700000000  0.2120783400000000  0.6652623300000000   0.2458184300000000  0.5827000000000000  0.7492101900000000   0.0470346600000000  0.7025757100000001  0.8301687400000000   0.7847001100000000  0.3503454200000000  0.8405406100000000   0.7931252900000000  0.6365633900000001  0.8745949399999999   0.7068747100000000  0.1365633900000000  0.1254050600000000   0.7152998900000000  0.8503454200000000  0.1594593900000000   0.4529653400000000  0.2025757100000000  0.1698312600000000   0.2541815700000000  0.0827000000000000  0.2507898100000000   0.5403908300000000  0.7120783399999999  0.3347376700000000   0.8547314600000000  0.0153661000000000  0.4260543800000000   0.1452685400000000  0.0153661000000000  0.5739456199999999   0.4596091700000000  0.7120783399999999  0.6652623300000000   0.7458184299999999  0.0827000000000000  0.7492101900000000   0.5470346600000000  0.2025757100000000  0.8301687400000000   0.2847001100000000  0.8503454200000000  0.8405406100000000   0.2931252900000000  0.1365633900000000  0.8745949399999999   0.0000000000000000  0.8343859900000000  0.0000000000000000   0.8824843500000000  0.5472062400000000  0.0661990300000000   0.7990798900000000  0.2925113000000000  0.0867157000000000   0.5845987000000000  0.5837260300000000  0.1603767700000000   0.3295885100000000  0.4979157100000000  0.1672257700000000   0.0548090400000000  0.3835069200000000  0.2600902300000000   0.0926880900000000  0.6618003000000000  0.3238164700000000   0.8154039399999999  0.7504047700000001  0.3297751500000000   0.8690922200000000  0.1981261300000000  0.4312435900000000   0.7883532100000000  0.4601412500000000  0.4366468800000000   0.0000000000000000  0.9126708800000000  0.5000000000000000   0.2116467900000000  0.4601412500000000  0.5633531199999999   0.1309077800000000  0.1981261300000000  0.5687564100000000   0.1845960600000000  0.7504047700000001  0.6702248500000000   0.9073119100000000  0.6618003000000000  0.6761835300000000   0.9451909600000000  0.3835069200000000  0.7399097700000000   0.4154013000000000  0.5837260300000000  0.8396232299999999   0.6704114900000000  0.4979157100000000  0.8327742300000001   0.2009201100000000  0.2925113000000000  0.9132842999999999   0.1175156500000000  0.5472062400000000  0.9338009700000000   0.5000000000000000  0.3343859900000000  0.0000000000000000   0.3824843500000000  0.0472062400000000  0.0661990300000000   0.2990798900000000  0.7925113000000000  0.0867157000000000   0.0845987000000000  0.0837260300000000  0.1603767700000000   0.8295885100000000  0.9979157100000000  0.1672257700000000   0.5548090400000000  0.8835069200000000  0.2600902300000000   0.5926880900000000  0.1618003000000000  0.3238164700000000   0.3154039400000000  0.2504047700000000  0.3297751500000000   0.3690922200000000  0.6981261300000000  0.4312435900000000   0.2883532100000000  0.9601412499999999  0.4366468800000000   0.5000000000000000  0.4126708800000000  0.5000000000000000   0.7116467900000000  0.9601412499999999  0.5633531199999999   0.6309077800000000  0.6981261300000000  0.5687564100000000   0.6845960600000001  0.2504047700000000  0.6702248500000000   0.4073119100000000  0.1618003000000000  0.6761835300000000   0.4451909600000000  0.8835069200000000  0.7399097700000000   0.9154013000000000  0.0837260300000000  0.8396232299999999   0.1704114900000000  0.9979157100000000  0.8327742300000001   0.7009201100000000  0.7925113000000000  0.9132842999999999   0.6175156500000001  0.0472062400000000  0.9338009700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1     1     2 0.000 0.000 0.000