# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/023364da-9119-44bc-9328-02bb2e51e899/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 CdGe(BiO3)2 / P2_1/c (14) / materials id 554740](https://mdr.nims.go.jp/datasets/63848325-faaf-4a89-82f3-aab3e06819ee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</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 Cd Ge Bi O   1.0    10.0715182599999995    0.0000000000000000   -0.0459424600000000     0.0000000000000000    5.6199550599999997    0.0000000000000000   -10.0228622999999999    0.0000000000000000   10.5484107100000006 Cd Ge Bi O   4   4   8  24Direct   0.1112771500000000  0.7499709900000000  0.4999960800000000   0.8887228500000000  0.2499709900000000  0.0000039200000000   0.1112771500000000  0.7500290100000000  0.9999960800000000   0.8887228500000000  0.2500290100000000  0.5000039199999999   0.6513930500000000  0.7498918600000000  0.0000234200000000   0.3486069500000000  0.2498918600000000  0.4999765800000000   0.6513930500000000  0.7501081400000000  0.5000234200000000   0.3486069500000000  0.2501081400000000  0.9999765800000000   0.8541619400000000  0.2874145000000000  0.7418193300000000   0.8541619400000000  0.2125855000000000  0.2418193300000000   0.1458380600000000  0.7874145000000000  0.7581806700000000   0.6295394900000000  0.7125879399999999  0.2419023700000000   0.3704605100000000  0.2874120600000000  0.7580976300000000   0.3704605100000000  0.2125879400000000  0.2580976300000000   0.1458380600000000  0.7125855000000000  0.2581806700000000   0.6295394900000000  0.7874120600000000  0.7419023700000000   0.8242731100000000  0.4900884400000000  0.8537864400000000   0.1757268900000000  0.5099115599999999  0.1462135600000000   0.6717479399999999  0.9662114400000000  0.9218080500000000   0.5691994700000000  0.1231887900000000  0.6221158400000000   0.4308005300000000  0.8768112100000000  0.3778841600000000   0.8832688100000000  0.9900913099999999  0.8537650000000000   0.3249806100000000  0.1231955600000000  0.8778954100000000   0.1757268900000000  0.9900884400000000  0.6462135600000001   0.6750193900000000  0.6231955600000000  0.6221045900000000   0.5691994700000000  0.3768112100000000  0.1221158400000000   0.1719629000000000  0.4666218900000000  0.9217347200000000   0.3249806100000000  0.3768044400000000  0.3778954100000000   0.4308005300000000  0.6231887899999999  0.8778841600000000   0.3282520600000000  0.4662114400000000  0.5781919500000000   0.1167311900000000  0.0099086900000000  0.1462350000000000   0.1719629000000000  0.0333781100000000  0.4217347200000000   0.3282520600000000  0.0337885600000000  0.0781919500000000   0.6750193900000000  0.8768044400000000  0.1221045900000000   0.8242731100000000  0.0099115600000000  0.3537864400000000   0.8280371000000000  0.9666218900000000  0.5782652800000000   0.6717479399999999  0.5337885600000001  0.4218080500000000   0.8280371000000000  0.5333781100000000  0.0782652800000000   0.8832688100000000  0.5099086900000001  0.3537650000000000   0.1167311900000000  0.4900913100000000  0.6462350000000000vasp-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     4     2 0.000 0.000 0.000