# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88e88212-b3da-40ee-923c-ff4ba242520f/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 NaLiGe4O9 / Pca2_1 (29) / materials id 6663](https://mdr.nims.go.jp/datasets/665d7b58-74a6-44c2-b436-0915a7f8d171)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Na Ge   1.0    15.9198663499999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6975882499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3433748800000007 Li O Na Ge   4  36   4  16Direct   0.2640313500000000  0.4607870300000000  0.2662983500000000   0.7359686500000000  0.5392129700000000  0.7662983500000000   0.7640313500000000  0.5392129700000000  0.2662983500000000   0.2359686500000000  0.4607870300000000  0.7662983500000000   0.6642694300000000  0.7351964100000000  0.3374151800000000   0.3357305700000000  0.2648035900000000  0.8374151800000000   0.1642694300000000  0.2648035900000000  0.3374151800000000   0.8357305700000000  0.7351964100000000  0.8374151800000000   0.7366159900000000  0.7349715600000000  0.5897121400000001   0.2633840100000000  0.2650284400000000  0.0897121400000000   0.3685581400000000  0.8528217900000000  0.6220876700000000   0.7633840100000000  0.7349715600000000  0.0897121400000000   0.5696853000000000  0.7260949100000000  0.5848734400000000   0.4303147000000000  0.2739050900000000  0.0848734400000000   0.0696853000000000  0.2739050900000000  0.5848734400000000   0.2366159900000000  0.2650284400000000  0.5897121400000001   0.9962475500000000  0.1592994400000000  0.2620639400000000   0.0037524500000000  0.8407005600000000  0.7620639400000000   0.4962475500000000  0.8407005600000000  0.2620639400000000   0.5037524500000000  0.1592994400000000  0.7620639400000000   0.1437007900000000  0.1747143800000000  0.8659859700000000   0.8562992100000000  0.8252856200000001  0.3659859700000000   0.6437007900000000  0.8252856200000001  0.8659859700000000   0.3562992100000000  0.1747143800000000  0.3659859700000000   0.9286408300000000  0.2767916000000000  0.9137294000000000   0.0713591700000000  0.7232084000000000  0.4137294000000000   0.4286408300000000  0.7232084000000000  0.9137294000000000   0.5713591700000000  0.2767916000000000  0.4137294000000000   0.7591693100000000  0.2779838000000000  0.9147630000000000   0.2408306900000000  0.7220162000000000  0.4147630000000000   0.2591693100000000  0.7220162000000000  0.9147630000000000   0.7408306900000000  0.2779838000000000  0.4147630000000000   0.8361247500000000  0.2732882500000000  0.1639424600000000   0.1638752500000000  0.7267117500000000  0.6639424600000000   0.3361247500000000  0.7267117500000000  0.1639424600000000   0.6638752500000000  0.2732882500000000  0.6639424600000000   0.1314418600000000  0.8528217900000000  0.1220876700000000   0.8685581400000000  0.1471782100000000  0.6220876700000000   0.6314418600000000  0.1471782100000000  0.1220876700000000   0.9303147000000000  0.7260949100000000  0.0848734400000000   0.0474029800000000  0.5256842900000001  0.9792559600000000   0.4525970200000000  0.5256842900000001  0.4792559600000000   0.5474029800000000  0.4743157100000000  0.9792559600000000   0.9525970200000000  0.4743157100000000  0.4792559600000000   0.5954044000000001  0.0082311800000000  0.2905376700000000   0.4045956000000000  0.9917688200000000  0.7905376700000000   0.0954044000000000  0.9917688200000000  0.2905376700000000   0.9045955999999999  0.0082311800000000  0.7905376700000000   0.6540629300000000  0.5009224999999999  0.4995317200000000   0.3459370700000000  0.4990775000000000  0.9995317200000000   0.1540629300000000  0.4990775000000000  0.4995317200000000   0.8459370700000000  0.5009224999999999  0.9995317200000000   0.5984675100000000  0.9886934400000000  0.7076175499999999   0.9015324900000000  0.9886934400000000  0.2076175500000000   0.0984675100000000  0.0113065600000000  0.7076175499999999   0.4015324900000000  0.0113065600000000  0.2076175500000000   0.2923541400000000  0.0001579000000000  0.5011855900000000   0.7076458600000000  0.9998421000000000  0.0011855900000000   0.7923541400000000  0.9998421000000000  0.5011855900000000   0.2076458600000000  0.0001579000000000  0.0011855900000000vasp-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     4     2 0.000 0.000 0.000