# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/67b0857b-b1d7-444b-8c50-04cb324eb267/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 Nd4GeO8 / Pnma (62) / materials id 559014](https://mdr.nims.go.jp/datasets/1f5d08cd-3b18-4625-908b-97ba1878b32f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Nd Ge O   1.0    17.9076090299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4400617000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7241477500000002 Nd Ge O  16   4  32Direct   0.3971904400000000  0.4910270800000000  0.0229019900000000   0.7182223300000000  0.7500000000000000  0.4559173700000000   0.5141085800000000  0.7500000000000000  0.4807708100000000   0.1028095600000000  0.9910270799999999  0.5229019900000000   0.7817776700000000  0.2500000000000000  0.9559173700000000   0.6028095600000001  0.5089729200000002  0.9770980100000000   0.8971904400000000  0.0089729200000000  0.4770980100000000   0.6028095600000001  0.9910270799999999  0.9770980100000000   0.9858914200000000  0.2500000000000000  0.9807708100000000   0.8971904400000000  0.4910270800000000  0.4770980100000000   0.0141085800000000  0.7500000000000000  0.0192291900000000   0.2817776700000000  0.2500000000000000  0.5440826300000000   0.2182223300000000  0.7500000000000000  0.0440826300000000   0.3971904400000000  0.0089729200000000  0.0229019900000000   0.1028095600000000  0.5089729200000002  0.5229019900000000   0.4858914200000000  0.2500000000000000  0.5192291900000000   0.3079907400000000  0.7500000000000000  0.5105928700000000   0.6920092600000001  0.2500000000000000  0.4894071300000000   0.1920092600000000  0.2500000000000000  0.0105928700000000   0.8079907400000000  0.7500000000000000  0.9894071300000000   0.8742019800000000  0.2500000000000000  0.2210726600000000   0.6615744500000000  0.2500000000000000  0.1948122000000000   0.1159256200000000  0.7500000000000000  0.2716101800000000   0.2545158100000000  0.9402206200000000  0.4268672000000000   0.4939087000000000  0.9809121400000000  0.7580581100000000   0.6159256200000001  0.7500000000000000  0.2283898200000000   0.0060913000000000  0.0190878600000000  0.2580581100000000   0.6167545000000000  0.2500000000000000  0.6943855299999999   0.3742019800000000  0.2500000000000000  0.2789273400000000   0.5060913000000000  0.0190878600000000  0.2419418900000000   0.3840743800000000  0.2500000000000000  0.7716101800000000   0.7545158100000000  0.5597793799999999  0.0731328000000000   0.3832455000000000  0.7500000000000000  0.3056144700000000   0.6257980200000000  0.7500000000000000  0.7210726599999999   0.7454841900000000  0.4402206200000000  0.5731328000000000   0.9939087000000000  0.9809121400000000  0.7419418900000000   0.9939087000000000  0.5190878600000000  0.7419418900000000   0.2545158100000000  0.5597793799999999  0.4268672000000000   0.8840743800000000  0.2500000000000000  0.7283898200000001   0.7545158100000000  0.9402206200000000  0.0731328000000000   0.8384255500000000  0.7500000000000000  0.6948122000000000   0.5060913000000000  0.4809121400000000  0.2419418900000000   0.4939087000000000  0.5190878600000000  0.7580581100000000   0.2454841900000000  0.0597793800000000  0.9268672000000000   0.8832455000000000  0.7500000000000000  0.1943855300000000   0.1257980200000000  0.7500000000000000  0.7789273400000000   0.1167545000000000  0.2500000000000000  0.8056144700000000   0.2454841900000000  0.4402206200000000  0.9268672000000000   0.3384255500000000  0.7500000000000000  0.8051878000000000   0.0060913000000000  0.4809121400000000  0.2580581100000000   0.7454841900000000  0.0597793800000000  0.5731328000000000   0.1615744500000000  0.2500000000000000  0.3051878000000000vasp-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     1     3     3 0.000 0.000 0.000