# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1052c81c-6676-4f67-b4d3-c38927e90b27/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 TbLi4F8 / Pnma (62) / materials id 505089](https://mdr.nims.go.jp/datasets/eeb893c7-4957-434a-8d4d-030b03bfe9d7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  64</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/POSCAR-unitcell Li Tb F   1.0     9.9145273899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6773257400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6800487000000004 Li Tb F  16   4  32Direct   0.3700974900000000  0.9397930600000000  0.8793453200000000   0.1299025100000000  0.0602069400000000  0.3793453200000000   0.8700974900000000  0.5602069400000000  0.6206546800000000   0.6299025100000000  0.4397930600000000  0.1206546800000000   0.6299025100000000  0.0602069400000000  0.1206546800000000   0.8700974900000000  0.9397930600000000  0.6206546800000000   0.1299025100000000  0.4397930600000000  0.3793453200000000   0.3700974900000000  0.5602069400000000  0.8793453200000000   0.3948538600000000  0.9212417100000000  0.3687466500000000   0.1051461400000000  0.0787582900000000  0.8687466500000001   0.8948538600000000  0.5787582900000000  0.1312533500000000   0.6051461400000000  0.4212417100000000  0.6312533499999999   0.6051461400000000  0.0787582900000000  0.6312533499999999   0.8948538600000000  0.9212417100000000  0.1312533500000000   0.1051461400000000  0.4212417100000000  0.8687466500000001   0.3948538600000000  0.5787582900000000  0.3687466500000000   0.1341570400000000  0.7500000000000000  0.6363554400000000   0.3658429600000000  0.2500000000000000  0.1363554400000000   0.6341570400000001  0.7500000000000000  0.8636445600000000   0.8658429599999999  0.2500000000000000  0.3636445600000000   0.0107646700000000  0.8897523200000000  0.8640609500000000   0.4892353300000000  0.1102476800000000  0.3640609500000000   0.5107646699999999  0.6102476800000001  0.6359390500000000   0.9892353300000000  0.3897523200000000  0.1359390500000000   0.9892353300000000  0.1102476800000000  0.1359390500000000   0.5107646699999999  0.8897523200000000  0.6359390500000000   0.4892353300000000  0.3897523200000000  0.3640609500000000   0.0107646700000000  0.6102476800000001  0.8640609500000000   0.0177205000000000  0.8851970900000000  0.3869205200000000   0.4822795000000000  0.1148029100000000  0.8869205200000000   0.5177205000000000  0.6148029100000000  0.1130794800000000   0.9822795000000000  0.3851970900000000  0.6130794800000000   0.9822795000000000  0.1148029100000000  0.6130794800000000   0.5177205000000000  0.8851970900000000  0.1130794800000000   0.4822795000000000  0.3851970900000000  0.8869205200000000   0.0177205000000000  0.6148029100000000  0.3869205200000000   0.2324176800000000  0.5293147700000000  0.6351322100000000   0.2675823200000000  0.4706852300000000  0.1351322100000000   0.7324176800000000  0.9706852300000000  0.8648677900000000   0.7675823200000000  0.0293147700000000  0.3648677900000000   0.7675823200000000  0.4706852300000000  0.3648677900000000   0.7324176800000000  0.5293147700000000  0.8648677900000000   0.2675823200000000  0.0293147700000000  0.1351322100000000   0.2324176800000000  0.9706852300000000  0.6351322100000000   0.3046717900000000  0.7500000000000000  0.8879311700000000   0.1953282100000000  0.2500000000000000  0.3879311700000000   0.8046717900000000  0.7500000000000000  0.6120688300000000   0.6953282100000000  0.2500000000000000  0.1120688300000000   0.2989193200000000  0.7500000000000000  0.3727777400000000   0.2010806800000000  0.2500000000000000  0.8727777400000000   0.7989193200000000  0.7500000000000000  0.1272222600000000   0.7010806800000000  0.2500000000000000  0.6272222599999999vasp-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     2     2     3 0.000 0.000 0.000