# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ff7e706-69a3-4f5e-83e7-dc5cbfdf1b21/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 LiNd(PO3)4 / C2/c (15) / materials id 18711](https://mdr.nims.go.jp/datasets/06712c99-cf2b-4bd4-a063-831b4f82fa27)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 O P Nd   1.0    16.4906637700000012    0.0000000000000000   -0.0040872200000000     0.0000000000000000    7.0560354800000002    0.0000000000000000    -5.8161790199999999    0.0000000000000000    7.8691781499999998 Li O P Nd   4  48  16   4Direct   0.5000000000000000  0.7964359100000000  0.2500000000000000   0.0000000000000000  0.7035640900000000  0.7500000000000000   0.0000000000000000  0.2964359100000000  0.2500000000000000   0.5000000000000000  0.2035640900000000  0.7500000000000000   0.3413652500000000  0.8799378400000000  0.2673380000000000   0.1586347500000000  0.3799378400000000  0.2326620000000000   0.1586347500000000  0.6200621600000000  0.7326619999999999   0.3413652500000000  0.1200621600000000  0.7673380000000000   0.2560712100000000  0.0833043700000000  0.3566545400000000   0.2439287900000000  0.5833043700000000  0.1433454600000000   0.2439287900000000  0.4166956300000000  0.6433454599999999   0.2560712100000000  0.9166956300000000  0.8566545400000000   0.4351949700000000  0.9956917500000000  0.0725592800000000   0.5648050300000000  0.9956917500000000  0.4274407200000000   0.0648050300000000  0.5043082500000000  0.9274407200000000   0.9351949700000000  0.5043082500000000  0.5725592800000000   0.3862235700000000  0.7793955700000000  0.8208991800000001   0.1137764300000000  0.2793955700000000  0.6791008199999999   0.1137764300000000  0.7206044300000001  0.1791008200000000   0.3862235700000000  0.2206044300000000  0.3208991800000000   0.3706032900000000  0.3870503900000000  0.9665868500000000   0.1293967100000000  0.8870503900000000  0.5334131500000000   0.1293967100000000  0.1129496100000000  0.0334131500000000   0.3706032900000000  0.6129496100000000  0.4665868500000000   0.9269864200000000  0.9069873600000000  0.7694840700000000   0.0730135800000000  0.9069873600000000  0.7305159299999999   0.5730135800000000  0.5930126400000000  0.2305159300000000   0.4269864200000000  0.5930126400000000  0.2694840700000000   0.8413652500000000  0.3799378400000000  0.2673380000000000   0.6586347500000000  0.8799378400000000  0.2326620000000000   0.6586347500000000  0.1200621600000000  0.7326619999999999   0.8413652500000000  0.6200621600000000  0.7673380000000000   0.7560712100000000  0.5833043700000000  0.3566545400000000   0.7439287900000000  0.0833043700000000  0.1433454600000000   0.7439287900000000  0.9166956300000000  0.6433454599999999   0.7560712100000000  0.4166956300000000  0.8566545400000000   0.9351949700000000  0.4956917500000000  0.0725592800000000   0.0648050300000000  0.4956917500000000  0.4274407200000000   0.5648050300000000  0.0043082500000000  0.9274407200000000   0.4351949700000000  0.0043082500000000  0.5725592800000000   0.8862235700000000  0.2793955700000000  0.8208991800000001   0.6137764299999999  0.7793955700000000  0.6791008199999999   0.6137764299999999  0.2206044300000000  0.1791008200000000   0.8862235700000000  0.7206044300000001  0.3208991800000000   0.8706032900000000  0.8870503900000000  0.9665868500000000   0.6293967100000000  0.3870503900000000  0.5334131500000000   0.6293967100000000  0.6129496100000000  0.0334131500000000   0.8706032900000000  0.1129496100000000  0.4665868500000000   0.4269864200000000  0.4069873600000000  0.7694840700000000   0.5730135800000000  0.4069873600000000  0.7305159299999999   0.0730135800000000  0.0930126400000000  0.2305159300000000   0.9269864200000000  0.0930126400000000  0.2694840700000000   0.3522248700000000  0.6545409600000001  0.3007302700000000   0.1477751300000000  0.1545409600000000  0.1992697300000000   0.1477751300000000  0.8454590399999999  0.6992697299999999   0.3522248700000000  0.3454590400000000  0.8007302700000000   0.3622766000000000  0.0557614800000000  0.3871263500000000   0.1377234000000000  0.5557614799999999  0.1128736500000000   0.1377234000000000  0.4442385200000000  0.6128736500000000   0.3622766000000000  0.9442385200000000  0.8871263500000000   0.8522248700000000  0.1545409600000000  0.3007302700000000   0.6477751300000000  0.6545409600000001  0.1992697300000000   0.6477751300000000  0.3454590400000000  0.6992697299999999   0.8522248700000000  0.8454590399999999  0.8007302700000000   0.8622765999999999  0.5557614799999999  0.3871263500000000   0.6377234000000001  0.0557614800000000  0.1128736500000000   0.6377234000000001  0.9442385200000000  0.6128736500000000   0.8622765999999999  0.4442385200000000  0.8871263500000000   0.5000000000000000  0.2978623700000000  0.2500000000000000   0.0000000000000000  0.2021376300000000  0.7500000000000000   0.0000000000000000  0.7978623700000000  0.2500000000000000   0.5000000000000000  0.7021376300000000  0.7500000000000000vasp-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     1     3     3 0.000 0.000 0.000