# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0976ea74-c06f-4f7d-9e00-13f1583479dd/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 Ba4GeAs4 / P-43n (218) / materials id 14002](https://mdr.nims.go.jp/datasets/4e1d0650-a1ea-4db9-87aa-698b5bad2db8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Ge As Ba   1.0    13.3471040700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3471040700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3471040700000003 Ge As Ba   8  32  32Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6082263400000000  0.8508384600000000  0.1108961700000000   0.6491615399999999  0.1082263400000000  0.3891038300000000   0.8917736600000000  0.6108961700000000  0.6491615399999999   0.1082263400000000  0.6108961700000000  0.3508384600000000   0.6108961700000000  0.6491615399999999  0.8917736600000000   0.3891038300000000  0.3508384600000000  0.8917736600000000   0.8508384600000000  0.8891038300000000  0.3917736600000000   0.8508384600000000  0.1108961700000000  0.6082263400000000   0.1491615400000000  0.8891038300000000  0.6082263400000000   0.3933908900000000  0.3933908900000000  0.3933908900000000   0.6082263400000000  0.1491615400000000  0.8891038300000000   0.6491615399999999  0.8917736600000000  0.6108961700000000   0.8891038300000000  0.3917736600000000  0.8508384600000000   0.3917736600000000  0.8508384600000000  0.8891038300000000   0.8891038300000000  0.6082263400000000  0.1491615400000000   0.1108961700000000  0.3917736600000000  0.1491615400000000   0.3917736600000000  0.1491615400000000  0.1108961700000000   0.3891038300000000  0.6491615399999999  0.1082263400000000   0.6108961700000000  0.3508384600000000  0.1082263400000000   0.8917736600000000  0.3891038300000000  0.3508384600000000   0.1082263400000000  0.3891038300000000  0.6491615399999999   0.3508384600000000  0.1082263400000000  0.6108961700000000   0.3508384600000000  0.8917736600000000  0.3891038300000000   0.1491615400000000  0.1108961700000000  0.3917736600000000   0.1066091100000000  0.8933908900000000  0.1066091100000000   0.1066091100000000  0.1066091100000000  0.8933908900000000   0.8933908900000000  0.1066091100000000  0.1066091100000000   0.6066091100000000  0.6066091100000000  0.3933908900000000   0.3933908900000000  0.6066091100000000  0.6066091100000000   0.6066091100000000  0.3933908900000000  0.6066091100000000   0.8933908900000000  0.8933908900000000  0.8933908900000000   0.1108961700000000  0.6082263400000000  0.8508384600000000   0.1445906600000000  0.1445906600000000  0.1445906600000000   0.3554093400000000  0.6445906600000000  0.3554093400000000   0.6445906600000000  0.3554093400000000  0.3554093400000000   0.3554093400000000  0.3554093400000000  0.6445906600000000   0.1445906600000000  0.8554093400000000  0.8554093400000000   0.8554093400000000  0.8554093400000000  0.1445906600000000   0.8554093400000000  0.1445906600000000  0.8554093400000000   0.6445906600000000  0.6445906600000000  0.6445906600000000   0.9043834400000000  0.8647039599999999  0.6443142500000000   0.9043834400000000  0.1352960400000000  0.3556857500000000   0.8647039599999999  0.6443142500000000  0.9043834400000000   0.1352960400000000  0.6443142500000000  0.0956165600000000   0.6443142500000000  0.9043834400000000  0.8647039599999999   0.3556857500000000  0.0956165600000000  0.8647039599999999   0.5956165600000001  0.8556857500000000  0.3647039600000000   0.5956165600000001  0.1443142500000000  0.6352960400000001   0.4043834400000000  0.8556857500000000  0.6352960400000001   0.1443142500000000  0.6352960400000001  0.5956165600000001   0.6352960400000001  0.4043834400000000  0.8556857500000000   0.6352960400000001  0.5956165600000001  0.1443142500000000   0.8556857500000000  0.3647039600000000  0.5956165600000001   0.3647039600000000  0.5956165600000001  0.8556857500000000   0.8556857500000000  0.6352960400000001  0.4043834400000000   0.1443142500000000  0.3647039600000000  0.4043834400000000   0.3647039600000000  0.4043834400000000  0.1443142500000000   0.3556857500000000  0.9043834400000000  0.1352960400000000   0.6443142500000000  0.0956165600000000  0.1352960400000000   0.8647039599999999  0.3556857500000000  0.0956165600000000   0.1352960400000000  0.3556857500000000  0.9043834400000000   0.0956165600000000  0.1352960400000000  0.6443142500000000   0.0956165600000000  0.8647039599999999  0.3556857500000000   0.4043834400000000  0.1443142500000000  0.3647039600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     1 0.000 0.000 0.000