# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed08167c-3e0c-4f1a-9e04-8c1f33cc28b7/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 Li5GeP3 / Cc (9) / materials id 674531](https://mdr.nims.go.jp/datasets/6ed0aec2-4869-4666-97af-551244d46b56)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 Ge P   1.0    12.8694621100000006    0.0000000000000000   -0.0552750200000000     0.0000000000000000    5.8782890099999996    0.0000000000000000    -2.7569932200000000    0.0000000000000000    8.0740373900000009 Li Ge P  20   4  12Direct   0.3435797200000000  0.2382642700000000  0.4240189400000000   0.3263970400000000  0.2538058300000000  0.9102264500000000   0.0059848200000000  0.2541771100000000  0.7500427400000000   0.9965918800000000  0.2392219600000000  0.2559291500000000   0.3263970400000000  0.7461941700000000  0.4102264500000000   0.1698548500000000  0.7216956000000000  0.0653781900000000   0.3435797200000000  0.7617357300000001  0.9240189400000000   0.4965918800000000  0.2607780400000000  0.7559291500000000   0.1698548500000000  0.2783044000000000  0.5653781900000000   0.0059848200000000  0.7458228900000000  0.2500427400000000   0.8435797200000000  0.7382642699999999  0.4240189400000000   0.8263970400000000  0.7538058300000000  0.9102264500000000   0.5059848200000000  0.7541771100000000  0.7500427400000000   0.4965918800000000  0.7392219600000001  0.2559291500000000   0.8263970400000000  0.2461941700000000  0.4102264500000000   0.6698548500000000  0.2216956000000000  0.0653781900000000   0.8435797200000000  0.2617357300000000  0.9240189400000000   0.9965918800000000  0.7607780399999999  0.7559291500000000   0.6698548500000000  0.7783044000000000  0.5653781900000000   0.5059848200000000  0.2458228900000000  0.2500427400000000   0.1687993600000000  0.8099014500000000  0.6297738700000000   0.1687993600000000  0.1900985500000000  0.1297738700000000   0.6687993600000000  0.3099014500000000  0.6297738700000000   0.6687993600000000  0.6900985500000000  0.1297738700000000   0.0084322200000000  0.0096425800000000  0.0055231500000000   0.3297767400000000  0.9879775400000000  0.6599506500000001   0.0084322200000000  0.9903574200000000  0.5055231499999999   0.1682062600000000  0.4773425000000000  0.3044338000000000   0.3297767400000000  0.0120224600000000  0.1599506500000000   0.1682062600000000  0.5226575000000000  0.8044338000000000   0.5084322200000000  0.5096425800000000  0.0055231500000000   0.8297767400000000  0.4879775400000000  0.6599506500000001   0.5084322200000000  0.4903574200000000  0.5055231499999999   0.6682062600000001  0.9773425000000000  0.3044338000000000   0.8297767400000000  0.5120224600000001  0.1599506500000000   0.6682062600000001  0.0226575000000000  0.8044338000000000vasp-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     3     2 0.000 0.000 0.000