# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14166fd7-61e8-4a34-be97-d063cae269e1/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 LaP2 / Cc (9) / materials id 2804](https://mdr.nims.go.jp/datasets/965ad768-983c-434d-89c8-768c60453609)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 P La   1.0    12.3714251999999991    0.0000000000000000    0.0039779800000000     0.0000000000000000   13.8069243200000003    0.0000000000000000    -6.1242531800000002    0.0000000000000000    6.2062779299999997 P La  32  16Direct   0.3376276100000000  0.3844169700000000  0.9058631699999999   0.3376276100000000  0.6155830300000000  0.4058631700000000   0.1812847600000000  0.4677675100000000  0.8942970900000000   0.1812847600000000  0.5322324899999999  0.3942970900000000   0.1616730000000000  0.6284212000000000  0.5898567500000000   0.1616730000000000  0.3715788000000000  0.0898567500000000   0.3350633600000000  0.2539721200000000  0.2540101900000000   0.3350633600000000  0.7460278800000000  0.7540101900000000   0.9375943400000000  0.6334680800000000  0.8021934100000000   0.9375943400000000  0.3665319200000000  0.3021934100000000   0.6912171899999999  0.6270073000000000  0.6001585800000000   0.6912171899999999  0.3729927000000000  0.1001585800000000   0.5734448599999999  0.3782141000000000  0.7569306700000000   0.5734448599999999  0.6217859000000000  0.2569306700000000   0.7671707400000000  0.3710239200000000  0.5443308600000001   0.7671707400000000  0.6289760799999999  0.0443308600000000   0.8376276100000000  0.8844169700000000  0.9058631699999999   0.8376276100000000  0.1155830300000000  0.4058631700000000   0.6812847600000000  0.9677675100000001  0.8942970900000000   0.6812847600000000  0.0322324900000000  0.3942970900000000   0.6616730000000000  0.1284212000000000  0.5898567500000000   0.6616730000000000  0.8715788000000000  0.0898567500000000   0.8350633600000000  0.7539721200000000  0.2540101900000000   0.8350633600000000  0.2460278800000000  0.7540101900000000   0.4375943400000000  0.1334680800000000  0.8021934100000000   0.4375943400000000  0.8665319200000000  0.3021934100000000   0.1912171900000000  0.1270073000000000  0.6001585800000000   0.1912171900000000  0.8729927000000000  0.1001585800000000   0.0734448600000000  0.8782141000000000  0.7569306700000000   0.0734448600000000  0.1217859000000000  0.2569306700000000   0.2671707400000000  0.8710239200000001  0.5443308600000001   0.2671707400000000  0.1289760800000000  0.0443308600000000   0.8693219300000000  0.5385940299999998  0.4430293100000000   0.8693219300000000  0.4614059700000000  0.9430293100000000   0.2499875000000000  0.3091916600000000  0.5006132599999999   0.2499875000000000  0.6908083400000000  0.0006132600000000   0.4735995300000000  0.4566751400000000  0.3526862300000000   0.4735995300000000  0.5433248600000000  0.8526862300000000   0.0484151900000000  0.2727356400000000  0.6977304700000000   0.0484151900000000  0.7272643599999999  0.1977304700000000   0.3693219300000000  0.0385940300000000  0.4430293100000000   0.3693219300000000  0.9614059700000001  0.9430293100000000   0.7499875000000000  0.8091916600000000  0.5006132599999999   0.7499875000000000  0.1908083400000000  0.0006132600000000   0.9735995300000000  0.9566751400000000  0.3526862300000000   0.9735995300000000  0.0433248600000000  0.8526862300000000   0.5484151900000001  0.7727356400000001  0.6977304700000000   0.5484151900000001  0.2272643600000000  0.1977304700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     1     3 0.000 0.000 0.000