# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e279b9b-80d9-444e-af67-2dd6ae2062a3/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 Li2NbOF5 / P3_1 (144) / materials id 756639](https://mdr.nims.go.jp/datasets/066467a1-c4d0-4152-8631-909e7c69b7ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     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>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  12</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  60</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Nb O F   1.0     4.9595426900000001   -0.0000000100000000    0.0000000000000000    -2.4797713300000002    4.2950899700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7075223499999996 Li Nb O F   6   3   3  15Direct   0.3445384000000000  0.6929027999999999  0.1695149000000000   0.3070972000000000  0.6516356200000000  0.5028482300000000   0.3483643800000000  0.6554616000000000  0.8361815700000000   0.9902697200000000  0.9980183700000000  0.5022423000000000   0.0077486400000000  0.0097302800000000  0.1689089700000000   0.0019816300000000  0.9922513600000000  0.8355756400000001   0.6716991299999999  0.3127361100000000  0.0066346200000000   0.6872638900000000  0.3589630300000000  0.3399679500000000   0.6410369700000000  0.3283008700000000  0.6733012800000000   0.3522405100000000  0.3245519700000000  0.7498225900000000   0.9723114600000000  0.6477594900000000  0.4164892600000000   0.6754480300000000  0.0276885400000000  0.0831559300000000   0.9852138300000000  0.3366409400000000  0.2484420800000000   0.9931755200000000  0.3410620900000000  0.9143080800000000   0.9826727500000000  0.3217632900000000  0.5804963700000000   0.3304048700000000  0.3257496200000000  0.4152205800000000   0.3479790300000000  0.3481088000000000  0.0799545700000000   0.6633590600000000  0.6485729000000000  0.5817754100000000   0.6589379100000000  0.6521134200000001  0.2476414200000000   0.6782367100000000  0.6609094600000001  0.9138297000000000   0.9953447500000000  0.6695951300000000  0.0818872500000000   0.0001297800000000  0.6520209699999999  0.7466212400000001   0.6518912000000000  0.9998702200000000  0.4132879100000000   0.6742503799999999  0.0046552500000000  0.7485539100000000   0.3390905400000000  0.0173272500000000  0.2471630400000000   0.3478865800000000  0.0068244800000000  0.5809747500000000   0.3514271000000000  0.0147861700000000  0.9151087500000000vasp-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     5     5     1 0.000 0.000 0.000