# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/99f09b51-01e7-441c-b1de-04f1a14d5cc3/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 NdAlGe2O7 / P2_1/c (14) / materials id 6016](https://mdr.nims.go.jp/datasets/177b8de9-043a-4204-9312-6decb702c988)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 = 520.000000     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 O Al Ge Nd   1.0     7.2148818500000003    0.0000000000000000    0.0026165000000000     0.0000000000000000    6.5379121400000004    0.0000000000000000    -5.8996235800000001    0.0000000000000000   11.2778124599999998 O Al Ge Nd  28   4   8   4Direct   0.4270984700000000  0.3788265600000000  0.1958766900000000   0.5729015300000000  0.8788265600000000  0.3041233100000000   0.5729015300000000  0.6211734400000000  0.8041233100000000   0.4270984700000000  0.1211734400000000  0.6958766900000000   0.8419648399999999  0.1818943600000000  0.3127741200000000   0.1580351600000000  0.6818943600000000  0.1872258800000000   0.1580351600000000  0.8181056400000000  0.6872258800000000   0.8419648399999999  0.3181056400000000  0.8127741200000000   0.7786514200000000  0.6178922200000000  0.2224655200000000   0.2213485800000000  0.1178922200000000  0.2775344800000000   0.2213485800000000  0.3821077800000000  0.7775344800000000   0.7786514200000000  0.8821077800000000  0.7224655200000001   0.5935080699999999  0.1729414000000000  0.5255441700000000   0.4064919300000000  0.6729414000000000  0.9744558300000000   0.4064919300000000  0.8270586000000000  0.4744558300000000   0.5935080699999999  0.3270586000000000  0.0255441700000000   0.7514087000000000  0.0005237100000000  0.9256109900000000   0.2485913000000000  0.5005237100000000  0.5743890100000000   0.2485913000000000  0.9994762900000000  0.0743890100000000   0.7514087000000000  0.4994762900000000  0.4256109900000000   0.9955493500000000  0.3403535400000000  0.0831450000000000   0.0044506500000000  0.8403535400000000  0.4168550000000000   0.0044506500000000  0.6596464600000000  0.9168550000000000   0.9955493500000000  0.1596464600000000  0.5831450000000000   0.7966716600000000  0.9480406200000000  0.1344011500000000   0.2033283400000000  0.4480406200000000  0.3655988500000000   0.2033283400000000  0.0519593800000000  0.8655988500000000   0.7966716600000000  0.5519593800000000  0.6344011500000000   0.2126319200000000  0.3984773900000000  0.2299276200000000   0.2126319200000000  0.1015226100000000  0.7299276200000000   0.7873680800000000  0.6015226100000000  0.7700723800000000   0.7873680800000000  0.8984773900000000  0.2700723800000000   0.2096835300000000  0.8419493500000000  0.9515911800000000   0.6988247300000000  0.4107629100000000  0.2789226400000000   0.2096835300000000  0.6580506500000001  0.4515911800000000   0.7903164700000000  0.1580506500000000  0.0484088200000000   0.3011752700000000  0.5892370900000000  0.7210773600000000   0.6988247300000000  0.0892370900000000  0.7789226400000000   0.3011752700000000  0.9107629100000000  0.2210773600000000   0.7903164700000000  0.3419493500000000  0.5484088200000000   0.2359139700000000  0.1479259500000000  0.4743318400000000   0.7640860300000000  0.6479259500000000  0.0256681600000000   0.7640860300000000  0.8520740500000000  0.5256681600000002   0.2359139700000000  0.3520740500000000  0.9743318399999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3     2 0.000 0.000 0.000