# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c24958cb-b88f-4252-a0ea-ce94ced9bab9/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 Li16Nb2N8O / R-3 (148) / materials id 6031](https://mdr.nims.go.jp/datasets/6f0987a8-f329-4be8-8406-e7e6fe9f9447)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   3</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 N O Nb   1.0     5.9367606100000003    0.0000000000000000    0.0000000000000000    -2.9683803000000002    5.1413855100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.2340559300000002 Li N O Nb  48  24   3   6Direct   0.3333333300000000  0.6666666700000000  0.2495080600000000   0.3333333300000000  0.6666666700000000  0.0838252800000000   0.6666666700000000  0.3333333300000000  0.2555761000000000   0.0000000000000000  0.0000000000000000  0.0777572400000000   0.3595198500000000  0.3661889200000000  0.3095492500000000   0.0066690700000000  0.6404801500000000  0.3095492500000000   0.6338110800000001  0.9933309299999999  0.3095492500000000   0.3071468200000000  0.9671444100000000  0.0237840900000000   0.6599975900000000  0.6928531800000000  0.0237840900000000   0.0328555900000000  0.3400024100000000  0.0237840900000000   0.6357933099999999  0.6126335600000000  0.1914968000000000   0.2793002200000000  0.3101735700000000  0.1418365300000000   0.6898264300000000  0.9691266500000000  0.1418365300000000   0.0308733500000000  0.7206997800000000  0.1418365300000000   0.3873664400000000  0.0231597600000000  0.1914968000000000   0.9768402400000000  0.3642066900000000  0.1914968000000000   0.0000000000000000  0.0000000000000000  0.5828413900000000   0.0000000000000000  0.0000000000000000  0.4171586100000000   0.3333333300000000  0.6666666700000000  0.5889094300000000   0.6666666700000000  0.3333333300000000  0.4110905700000000   0.0261865100000000  0.6995222500000000  0.6428825800000000   0.6733357400000000  0.9738134899999999  0.6428825800000000   0.3004777500000000  0.3266642600000000  0.6428825800000000   0.9738134899999999  0.3004777500000000  0.3571174200000000   0.3266642600000000  0.0261865100000000  0.3571174200000000   0.6995222500000000  0.6733357400000000  0.3571174200000000   0.3024599800000000  0.9459668900000000  0.5248301399999999   0.9459668900000000  0.6435069099999999  0.4751698600000000   0.3564930900000000  0.3024599800000000  0.4751698600000000   0.6975400199999999  0.0540331100000000  0.4751698600000000   0.0540331100000000  0.3564930900000000  0.5248301399999999   0.6435069099999999  0.6975400199999999  0.5248301399999999   0.6666666700000000  0.3333333300000000  0.9161747200000000   0.6666666700000000  0.3333333300000000  0.7504919400000000   0.0000000000000000  0.0000000000000000  0.9222427600000001   0.3333333300000000  0.6666666700000000  0.7444239000000000   0.6928531800000000  0.0328555900000000  0.9762159100000000   0.3400024100000000  0.3071468200000000  0.9762159100000000   0.9671444100000000  0.6599975900000000  0.9762159100000000   0.6404801500000000  0.6338110800000001  0.6904507500000000   0.9933309299999999  0.3595198500000000  0.6904507500000000   0.3661889200000000  0.0066690700000000  0.6904507500000000   0.9691266500000000  0.2793002200000000  0.8581634700000000   0.6126335600000000  0.9768402400000000  0.8085032000000000   0.0231597600000000  0.6357933099999999  0.8085032000000000   0.3642066900000000  0.3873664400000000  0.8085032000000000   0.7206997800000000  0.6898264300000000  0.8581634700000000   0.3101735700000000  0.0308733500000000  0.8581634700000000   0.0000000000000000  0.0000000000000000  0.3272473100000000   0.6666666700000000  0.3333333300000000  0.0060860300000000   0.0007876600000000  0.6867314000000000  0.2244706600000000   0.6859437400000000  0.9992123400000000  0.2244706600000000   0.3132686000000000  0.3140562600000000  0.2244706600000000   0.6658790100000000  0.6466019400000000  0.1088626700000000   0.9807229200000001  0.3341209900000000  0.1088626700000000   0.3533980600000000  0.0192770800000000  0.1088626700000000   0.6666666700000000  0.3333333300000000  0.6605806400000001   0.3333333300000000  0.6666666700000000  0.3394193600000000   0.6674543200000000  0.0200647300000000  0.5578039900000000   0.3526104100000000  0.3325456800000000  0.5578039900000000   0.9799352700000000  0.6473895900000000  0.5578039900000000   0.3325456800000000  0.9799352700000000  0.4421960100000000   0.6473895900000000  0.6674543200000000  0.4421960100000000   0.0200647300000000  0.3526104100000000  0.4421960100000000   0.3333333300000000  0.6666666700000000  0.9939139700000000   0.0000000000000000  0.0000000000000000  0.6727526900000000   0.3341209900000000  0.3533980600000000  0.8911373300000001   0.0192770800000000  0.6658790100000000  0.8911373300000001   0.6466019400000000  0.9807229200000001  0.8911373300000001   0.9992123400000000  0.3132686000000000  0.7755293400000001   0.3140562600000000  0.0007876600000000  0.7755293400000001   0.6867314000000000  0.6859437400000000  0.7755293400000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.2494636600000000   0.6666666700000000  0.3333333300000000  0.0838696700000000   0.6666666700000000  0.3333333300000000  0.5827969900000001   0.3333333300000000  0.6666666700000000  0.4172030100000000   0.3333333300000000  0.6666666700000000  0.9161303300000000   0.0000000000000000  0.0000000000000000  0.7505363400000000vasp-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     4     4     1 0.000 0.000 0.000