# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27bd4f2d-574b-4576-8d45-d68dacc34b58/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 Li5TiP3 / C2/c (15) / materials id 675800](https://mdr.nims.go.jp/datasets/37e5a592-038b-46b4-bae4-84ef7c3486fe)

## 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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Ti P   1.0    12.9469506699999997    0.0000000000000000   -0.0006564400000000     0.0000000000000000    5.8257573799999998    0.0000000000000000    -2.5714076600000002    0.0000000000000000    7.7413543899999997 Li Ti P  20   4  12Direct   0.3288331600000000  0.2405686300000000  0.9021675400000000   0.1711668400000000  0.7405686300000001  0.5978324600000000   0.3288813400000000  0.2604821000000000  0.4262267300000000   0.3288331600000000  0.7594313699999999  0.4021675400000000   0.0000000000000000  0.2714519100000000  0.2500000000000000   0.1711186600000000  0.7604820999999999  0.0737732700000000   0.1711668400000000  0.2594313700000000  0.0978324600000000   0.3288813400000000  0.7395179000000001  0.9262267300000000   0.5000000000000000  0.2285480900000000  0.7500000000000000   0.1711186600000000  0.2395179000000000  0.5737732700000000   0.8288331600000001  0.7405686300000001  0.9021675400000000   0.6711668399999999  0.2405686300000000  0.5978324600000000   0.8288813400000000  0.7604820999999999  0.4262267300000000   0.8288331600000001  0.2594313700000000  0.4021675400000000   0.5000000000000000  0.7714519100000000  0.2500000000000000   0.6711186600000000  0.2604821000000000  0.0737732700000000   0.6711668399999999  0.7594313699999999  0.0978324600000000   0.8288813400000000  0.2395179000000000  0.9262267300000000   0.0000000000000000  0.7285480900000000  0.7500000000000000   0.6711186600000000  0.7395179000000001  0.5737732700000000   0.5000000000000000  0.7329342500000000  0.7500000000000000   0.5000000000000000  0.2670657500000000  0.2500000000000000   0.0000000000000000  0.2329342500000000  0.7500000000000000   0.0000000000000000  0.7670657500000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3454674800000000  0.0338521400000000  0.1733188800000000   0.1545325200000000  0.4661478600000000  0.8266811199999999   0.3454674800000000  0.9661478600000000  0.6733188800000001   0.1545325200000000  0.5338521400000000  0.3266811200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8454674799999999  0.5338521400000000  0.1733188800000000   0.6545325200000001  0.9661478600000000  0.8266811199999999   0.8454674799999999  0.4661478600000000  0.6733188800000001   0.6545325200000001  0.0338521400000000  0.3266811200000000vasp-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     3 0.000 0.000 0.000