# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa88d4e8-cb41-495c-8e08-738e49ebb757/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 NdGaGe2O7 / P2_1/c (14) / materials id 559748](https://mdr.nims.go.jp/datasets/310789fb-454b-4168-a98d-e4ac16e7c2c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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>  56</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 Ga Ge O   1.0     7.2320869200000004    0.0000000000000000   -0.0046481000000000     0.0000000000000000    6.6060882400000001    0.0000000000000000    -5.9545992600000002    0.0000000000000000   11.4116294099999998 Nd Ga Ge O   4   4   8  28Direct   0.2632938700000000  0.6465879400000001  0.0246013000000000   0.7367061300000000  0.1465879400000000  0.4753987000000000   0.2632938700000000  0.8534120600000000  0.5246013000000000   0.7367061300000000  0.3534120600000000  0.9753987000000000   0.7137124000000000  0.3997514500000000  0.2316159200000000   0.2862876000000000  0.8997514500000000  0.2683840800000000   0.2862876000000000  0.6002485500000000  0.7683840800000000   0.7137124000000000  0.1002485500000000  0.7316159200000000   0.2865856300000000  0.3414782900000000  0.5439632400000001   0.7976429800000000  0.9119768300000000  0.2203215800000000   0.2865856300000000  0.1585217100000000  0.0439632400000000   0.7134143700000000  0.8414782900000000  0.9560367600000000   0.7134143700000000  0.6585217100000000  0.4560367600000000   0.2023570200000000  0.0880231700000000  0.7796784200000000   0.2023570200000000  0.4119768300000000  0.2796784200000000   0.7976429800000000  0.5880231700000000  0.7203215800000000   0.9083750400000000  0.8276428200000000  0.4788713000000000   0.9319190700000000  0.3755176200000000  0.1930890100000000   0.7075699600000001  0.0512729900000000  0.8717168000000000   0.2835773600000000  0.8888494000000000  0.7207276200000000   0.7164226400000000  0.1111506000000000  0.2792723800000000   0.2924300400000000  0.9487270100000000  0.1282832000000000   0.3488423700000000  0.1874741300000000  0.3155126400000000   0.3488423700000000  0.3125258700000000  0.8155126400000000   0.0916249600000000  0.1723571800000000  0.5211287000000000   0.5073361599999999  0.6619731500000000  0.9220515700000000   0.2924300400000000  0.5512729900000000  0.6282832000000000   0.7164226400000000  0.3888494000000000  0.7792723800000000   0.5073361599999999  0.8380268500000000  0.4220515700000000   0.9319190700000000  0.1244823800000000  0.6930890100000000   0.0680809300000000  0.6244823800000000  0.8069109900000000   0.0680809300000000  0.8755176200000000  0.3069109900000000   0.6511576299999999  0.8125258700000000  0.6844873600000000   0.2478128600000000  0.5000504500000000  0.4230873100000000   0.4926638400000000  0.1619731500000000  0.5779484300000000   0.4926638400000000  0.3380268500000000  0.0779484300000000   0.7521871400000000  0.4999495500000000  0.5769126900000000   0.0916249600000000  0.3276428200000000  0.0211287000000000   0.7521871400000000  0.0000504500000000  0.0769126900000000   0.2835773600000000  0.6111506000000000  0.2207276200000000   0.7075699600000001  0.4487270100000000  0.3717168000000000   0.9083750400000000  0.6723571800000000  0.9788713000000000   0.6511576299999999  0.6874741300000000  0.1844873600000000   0.2478128600000000  0.9999495500000000  0.9230873100000000vasp-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