# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c09863fd-1dc8-4c3e-96c5-370a7bc364e1/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 ErGeBiO5 / Pbca (61) / materials id 559109](https://mdr.nims.go.jp/datasets/f469a44c-598b-45b0-82be-996cf8d29d10)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Bi O   1.0     5.2993772300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.2039733699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9309463200000003 Er Ge Bi O   8   8   8  40Direct   0.0115757900000000  0.5537842300000000  0.3584864100000000   0.5115757900000000  0.9462157700000000  0.6415135900000000   0.4884242100000000  0.4462157700000000  0.8584864100000000   0.4884242100000000  0.0537842300000000  0.3584864100000000   0.9884242100000000  0.4462157700000000  0.6415135900000000   0.5115757900000000  0.5537842300000000  0.1415135900000000   0.0115757900000000  0.9462157700000000  0.8584864100000000   0.9884242100000000  0.0537842300000000  0.1415135900000000   0.0054608000000000  0.5954120700000001  0.9026170600000000   0.9945392000000000  0.4045879300000000  0.0973829400000000   0.5054608000000000  0.9045879300000000  0.0973829400000000   0.4945392000000000  0.4045879300000000  0.4026170600000000   0.9945392000000000  0.0954120700000000  0.5973829399999999   0.0054608000000000  0.9045879300000000  0.4026170600000000   0.4945392000000000  0.0954120700000000  0.9026170600000000   0.5054608000000000  0.5954120700000001  0.5973829399999999   0.5395523500000000  0.2378762400000000  0.1452268200000000   0.0395523500000000  0.2621237600000000  0.8547731800000000   0.5395523500000000  0.2621237600000000  0.6452268200000000   0.4604476500000000  0.7378762400000001  0.3547731800000000   0.9604476500000000  0.7621237600000000  0.6452268200000000   0.4604476500000000  0.7621237600000000  0.8547731800000000   0.9604476500000000  0.7378762400000001  0.1452268200000000   0.0395523500000000  0.2378762400000000  0.3547731800000000   0.1956122800000000  0.1257352000000000  0.4746134500000000   0.2500506200000000  0.8499533100000000  0.7351557100000000   0.6956122800000000  0.1257352000000000  0.0253865500000000   0.7499493800000000  0.1500466900000000  0.2648442900000000   0.1984942400000000  0.4388958000000000  0.4594994900000000   0.9370674100000000  0.3009463700000000  0.1688546100000000   0.8015057600000000  0.5611041999999999  0.5405005100000000   0.9370674100000000  0.1990536300000000  0.6688546100000000   0.1984942400000000  0.0611042000000000  0.9594994900000000   0.7499493800000000  0.3499533100000000  0.7648442900000000   0.8015057600000000  0.9388958000000001  0.0405005100000000   0.0629325900000000  0.8009463700000000  0.3311453900000000   0.2499493800000000  0.3499533100000000  0.7351557100000000   0.8510107800000000  0.5210186299999999  0.8066646800000000   0.8510107800000000  0.9789813700000000  0.3066646800000000   0.4370674100000000  0.1990536300000000  0.8311453900000000   0.8043877200000000  0.8742648000000000  0.5253865500000000   0.7500506200000000  0.6500466899999999  0.2648442900000000   0.6984942400000000  0.0611042000000000  0.5405005100000000   0.6489892200000000  0.4789813700000000  0.3066646800000000   0.7500506200000000  0.8499533100000000  0.7648442900000000   0.6956122800000000  0.3742648000000000  0.5253865500000000   0.3510107800000000  0.5210186299999999  0.6933353200000000   0.2500506200000000  0.6500466899999999  0.2351557100000000   0.0629325900000000  0.6990536300000000  0.8311453900000000   0.3015057600000000  0.9388958000000001  0.4594994900000000   0.6489892200000000  0.0210186300000000  0.8066646800000000   0.1489892200000000  0.0210186300000000  0.6933353200000000   0.5629325900000000  0.8009463700000000  0.1688546100000000   0.3043877200000000  0.8742648000000000  0.9746134500000000   0.6984942400000000  0.4388958000000000  0.0405005100000000   0.3043877200000000  0.6257352000000000  0.4746134500000000   0.3015057600000000  0.5611041999999999  0.9594994900000000   0.1956122800000000  0.3742648000000000  0.9746134500000000   0.5629325900000000  0.6990536300000000  0.6688546100000000   0.8043877200000000  0.6257352000000000  0.0253865500000000   0.3510107800000000  0.9789813700000000  0.1933353200000000   0.1489892200000000  0.4789813700000000  0.1933353200000000   0.4370674100000000  0.3009463700000000  0.3311453900000000   0.2499493800000000  0.1500466900000000  0.2351557100000000vasp-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     4     1     2 0.000 0.000 0.000