# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/41b80a64-bcbb-48d7-80a5-c415b102edd9/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 Er2GeO5 / P2_1/c (14) / materials id 773910](https://mdr.nims.go.jp/datasets/03f3bf00-37f7-41bd-b6fc-f002411894a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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>  80</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 Er Ge O   1.0     9.1802123099999999    0.0000000000000000    0.5098389100000000     0.0000000000000000    6.8256232600000004    0.0000000000000000    -1.3191332400000000    0.0000000000000000    6.5363850100000001 Er Ge O   8   4  20Direct   0.8477906600000000  0.6439660199999999  0.9777555100000000   0.8477906600000000  0.8560339800000000  0.4777555100000000   0.5318987100000000  0.6188572999999999  0.2282459300000000   0.4681012900000000  0.1188573000000000  0.2717540700000000   0.5318987100000000  0.8811427000000001  0.7282459299999999   0.4681012900000000  0.3811427000000000  0.7717540700000000   0.1522093400000000  0.1439660200000000  0.5222444900000001   0.1522093400000000  0.3560339800000000  0.0222444900000000   0.7998395000000000  0.1034441300000000  0.9820675600000000   0.7998395000000000  0.3965558700000000  0.4820675600000000   0.2001605000000000  0.6034441300000000  0.5179324400000000   0.2001605000000000  0.8965558700000000  0.0179324400000000   0.9027426300000000  0.1836798600000000  0.4866091900000000   0.8640976200000000  0.9260904900000000  0.1614907200000000   0.7805861800000000  0.5698596000000000  0.2767398600000000   0.9027426300000000  0.3163201400000000  0.9866091900000000   0.6062741300000001  0.3532742900000000  0.4688698800000000   0.6047552500000000  0.8801682700000000  0.4143356000000000   0.8640976200000000  0.5739095100000000  0.6614907200000000   0.7805861800000000  0.9301404000000000  0.7767398599999999   0.6062741300000001  0.1467257100000000  0.9688698800000000   0.6047552500000000  0.6198317300000000  0.9143356000000000   0.3952447500000000  0.3801682700000000  0.0856644000000000   0.3937258700000000  0.8532742900000000  0.0311301200000000   0.2194138200000000  0.0698596000000000  0.2232601400000000   0.1359023800000000  0.4260904900000000  0.3385092800000000   0.3952447500000000  0.1198317300000000  0.5856644000000000   0.3937258700000000  0.6467257100000000  0.5311301200000000   0.0972573700000000  0.6836798600000000  0.0133908100000000   0.2194138200000000  0.4301404000000000  0.7232601400000001   0.1359023800000000  0.0739095100000000  0.8385092800000000   0.0972573700000000  0.8163201400000000  0.5133908100000000vasp-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     2     3     3 0.000 0.000 0.000