# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/39a4961d-26d8-42f8-a317-d49d5d862100/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 Li5SiP3 / Cc (9) / materials id 685991](https://mdr.nims.go.jp/datasets/d4e993c5-af07-4e9e-ac3e-e34170d01721)

## 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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Si P   1.0    12.7071919100000006    0.0000000000000000    0.0043107900000000     0.0000000000000000    5.8527773700000001    0.0000000000000000    -2.8480616200000002    0.0000000000000000    8.0569670799999997 Li Si P  20   4  12Direct   0.3434831800000000  0.2599260300000000  0.4193057000000000   0.4986324800000000  0.7141204200000000  0.2720420900000000   0.1748697000000000  0.7372881800000000  0.0794859400000000   0.3237197100000000  0.2345060200000000  0.9092343300000000   0.3434831800000000  0.7400739700000001  0.9193057000000000   0.1598766200000000  0.7572328800000000  0.5805793800000000   0.4986324800000000  0.2858795800000000  0.7720420900000000   0.1748697000000000  0.2627118200000000  0.5794859400000000   0.3237197100000000  0.7654939800000000  0.4092343300000000   0.1598766200000000  0.2427671200000000  0.0805793800000000   0.8434831800000000  0.7599260300000000  0.4193057000000000   0.9986324800000000  0.2141204200000000  0.2720420900000000   0.6748697000000000  0.2372881800000000  0.0794859400000000   0.8237197100000000  0.7345060200000000  0.9092343300000000   0.8434831800000000  0.2400739700000000  0.9193057000000000   0.6598766200000000  0.2572328800000000  0.5805793800000000   0.9986324800000000  0.7858795800000000  0.7720420900000000   0.6748697000000000  0.7627118200000000  0.5794859400000000   0.8237197100000000  0.2654939800000000  0.4092343300000000   0.6598766200000000  0.7427671200000000  0.0805793800000000   0.4999043700000000  0.8220392800000000  0.6973578200000000   0.4999043700000000  0.1779607200000000  0.1973578200000000   0.9999043700000000  0.3220392800000000  0.6973578200000000   0.9999043700000000  0.6779607200000000  0.1973578200000000   0.0003616800000000  0.9653824200000000  0.0375018800000000   0.3415914500000000  0.9879378200000000  0.6722394199999999   0.5003616799999999  0.5346175799999999  0.5375018800000000   0.1574564900000000  0.5095731400000000  0.3262478800000000   0.3415914500000000  0.0120621800000000  0.1722394200000000   0.1574564900000000  0.4904268600000000  0.8262478799999999   0.5003616799999999  0.4653824200000000  0.0375018800000000   0.8415914500000000  0.4879378200000000  0.6722394199999999   0.0003616800000000  0.0346175800000000  0.5375018800000000   0.6574564899999999  0.0095731400000000  0.3262478800000000   0.8415914500000000  0.5120621800000000  0.1722394200000000   0.6574564899999999  0.9904268600000000  0.8262478799999999vasp-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