# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c462679-72f7-40d9-a916-d30288b7a87c/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 Hf(TlTe)4 / R-3 (148) / materials id 984696](https://mdr.nims.go.jp/datasets/bebdaa4c-ed08-4e4b-af71-0fc6e061d6ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  36</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  36</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 = 308.168900     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 Hf Tl Te   1.0    14.3518366499999992   -0.0000000800000000    0.0000000000000000    -7.1759182399999997   12.4290551800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0886100699999997 Hf Tl Te   9  36  36Direct   0.0000000000000000  0.0000000000000000  0.7516004300000000   0.0000000000000000  0.0000000000000000  0.2483995700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0849337600000000   0.6666666700000000  0.3333333300000000  0.5817329099999999   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.4182670900000000   0.3333333300000000  0.6666666700000000  0.9150662400000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.5307000600000000  0.6038829999999999  0.5944459500000000   0.0731829300000000  0.4692999400000000  0.5944459500000000   0.3961170000000000  0.9268170700000000  0.5944459500000000   0.4692999400000000  0.3961170000000000  0.4055540500000000   0.9268170700000000  0.5307000600000000  0.4055540500000000   0.6038829999999999  0.0731829300000000  0.4055540500000000   0.0587685900000000  0.2843827600000000  0.4110324600000000   0.2256141700000000  0.9412314100000000  0.4110324600000000   0.7156172400000000  0.7743858299999999  0.4110324600000000   0.9412314100000000  0.7156172400000000  0.5889675400000001   0.7743858299999999  0.0587685900000000  0.5889675400000001   0.2843827600000000  0.2256141700000000  0.5889675400000001   0.1973667300000000  0.9372163300000000  0.9277792800000000   0.7398496000000000  0.8026332700000001  0.9277792800000000   0.0627836700000000  0.2601504000000000  0.9277792800000000   0.1359666100000000  0.7294503299999999  0.7388873899999999   0.5934837399999999  0.8640333900000000  0.7388873899999999   0.2705496700000000  0.4065162600000000  0.7388873899999999   0.7254352600000000  0.6177160900000001  0.7443657900000000   0.8922808300000000  0.2745647400000000  0.7443657900000000   0.3822839100000000  0.1077191700000000  0.7443657900000000   0.6078980700000001  0.0489505700000000  0.9223008699999999   0.4410525000000000  0.3921019300000000  0.9223008699999999   0.9510494300000000  0.5589474999999999  0.9223008699999999   0.8640333900000000  0.2705496700000000  0.2611126100000000   0.4065162600000000  0.1359666100000000  0.2611126100000000   0.7294503299999999  0.5934837399999999  0.2611126100000000   0.8026332700000001  0.0627836700000000  0.0722207200000000   0.2601504000000000  0.1973667300000000  0.0722207200000000   0.9372163300000000  0.7398496000000000  0.0722207200000000   0.3921019300000000  0.9510494300000000  0.0776991300000000   0.5589474999999999  0.6078980700000001  0.0776991300000000   0.0489505700000000  0.4410525000000000  0.0776991300000000   0.2745647400000000  0.3822839100000000  0.2556342100000000   0.1077191700000000  0.7254352600000000  0.2556342100000000   0.6177160900000001  0.8922808300000000  0.2556342100000000   0.2907676400000000  0.4758819400000000  0.5126583000000000   0.1851143100000000  0.7092323600000000  0.5126583000000000   0.5241180600000002  0.8148856900000000  0.5126583000000000   0.7092323600000000  0.5241180600000002  0.4873417000000000   0.8148856900000000  0.2907676400000000  0.4873417000000000   0.4758819400000000  0.1851143100000000  0.4873417000000000   0.1395307400000000  0.9620555800000000  0.6229099100000000   0.8225248300000000  0.8604692600000000  0.6229099100000000   0.0379444200000000  0.1774751700000000  0.6229099100000000   0.8604692600000000  0.0379444200000000  0.3770900900000000   0.1774751700000000  0.1395307400000000  0.3770900900000000   0.9620555800000000  0.8225248300000000  0.3770900900000000   0.9574343000000000  0.8092152699999999  0.8459916300000000   0.8517809800000000  0.0425657000000000  0.8459916300000000   0.1907847300000000  0.1482190200000000  0.8459916300000000   0.3758990300000000  0.8574513900000000  0.8206750300000000   0.4815523500000000  0.6241009700000000  0.8206750300000000   0.1425486100000000  0.5184476499999999  0.8206750300000000   0.8061974100000000  0.2953889100000000  0.9562432400000000   0.4891915000000000  0.1938025900000000  0.9562432400000000   0.7046110900000000  0.5108085000000000  0.9562432400000000   0.5271359300000000  0.3712777600000000  0.7104234300000001   0.8441418300000000  0.4728640700000000  0.7104234300000001   0.6287222400000000  0.1558581700000000  0.7104234300000001   0.6241009700000000  0.1425486100000000  0.1793249700000000   0.5184476499999999  0.3758990300000000  0.1793249700000000   0.8574513900000000  0.4815523500000000  0.1793249700000000   0.0425657000000000  0.1907847300000000  0.1540083700000000   0.1482190200000000  0.9574343000000000  0.1540083700000000   0.8092152699999999  0.8517809800000000  0.1540083700000000   0.4728640700000000  0.6287222400000000  0.2895765700000000   0.1558581700000000  0.5271359300000000  0.2895765700000000   0.3712777600000000  0.8441418300000000  0.2895765700000000   0.1938025900000000  0.7046110900000000  0.0437567600000000   0.5108085000000000  0.8061974100000000  0.0437567600000000   0.2953889100000000  0.4891915000000000  0.0437567600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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