# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8ad1476-f4a6-42ed-9e07-1aef6be703b5/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 Li8HfO6 / R-3 (148) / materials id 752922](https://mdr.nims.go.jp/datasets/4c4f5a5f-c504-4328-9ec0-3d812bfe0b69)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   3</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li Hf O   1.0     5.4339436000000001    0.0000000000000000    0.0000000000000000    -2.7169718000000000    4.7059332100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3152628400000008 Li Hf O  24   3  18Direct   0.2924781400000000  0.3152498600000000  0.2119493300000000   0.6438949500000000  0.6258114699999999  0.1213840000000000   0.9819165300000000  0.3561050500000000  0.1213840000000000   0.3333333300000000  0.6666666700000000  0.3231141700000000   0.3333333300000000  0.6666666700000000  0.0102191600000000   0.6847501400000000  0.9772282799999999  0.2119493300000000   0.0227717200000000  0.7075218599999999  0.2119493300000000   0.3741885300000000  0.0180834700000000  0.1213840000000000   0.9591448100000000  0.6485831900000000  0.5452826700000000   0.3105616100000000  0.9591448100000000  0.4547173300000000   0.6485831900000000  0.6894383900000001  0.4547173300000000   0.0000000000000000  0.0000000000000000  0.6564475100000000   0.0000000000000000  0.0000000000000000  0.3435524900000000   0.3514168100000000  0.3105616100000000  0.5452826700000000   0.6894383900000001  0.0408551900000000  0.5452826700000000   0.0408551900000000  0.3514168100000000  0.4547173300000000   0.6258114699999999  0.9819165300000000  0.8786160000000000   0.9772282799999999  0.2924781400000000  0.7880506700000001   0.3152498600000000  0.0227717200000000  0.7880506700000001   0.6666666700000000  0.3333333300000000  0.9897808400000000   0.6666666700000000  0.3333333300000000  0.6768858300000000   0.0180834700000000  0.6438949500000000  0.8786160000000000   0.3561050500000000  0.3741885300000000  0.8786160000000000   0.7075218599999999  0.6847501400000000  0.7880506700000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3047682600000000  0.3155715300000000  0.0808089400000000   0.6558634000000000  0.6381015900000000  0.2525244000000000   0.9822382000000000  0.3441366000000000  0.2525244000000000   0.6844284700000001  0.9891967400000000  0.0808089400000000   0.0108032600000000  0.6952317400000000  0.0808089400000000   0.3618984100000000  0.0177618000000000  0.2525244000000000   0.9714349300000000  0.6489048700000000  0.4141422700000000   0.3225300700000000  0.9714349300000000  0.5858577300000001   0.6489048700000000  0.6774699300000000  0.5858577300000001   0.3510951300000000  0.3225300700000000  0.4141422700000000   0.6774699300000000  0.0285650700000000  0.4141422700000000   0.0285650700000000  0.3510951300000000  0.5858577300000001   0.6381015900000000  0.9822382000000000  0.7474756000000000   0.9891967400000000  0.3047682600000000  0.9191910599999999   0.3155715300000000  0.0108032600000000  0.9191910599999999   0.0177618000000000  0.6558634000000000  0.7474756000000000   0.3441366000000000  0.3618984100000000  0.7474756000000000   0.6952317400000000  0.6844284700000001  0.9191910599999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4     1 0.000 0.000 0.000