# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/760438ed-5022-4c46-8a08-8790e2e990f3/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 CaTiGeO5 / P2_1/c (14) / materials id 17784](https://mdr.nims.go.jp/datasets/3e69a55a-acb1-4804-8483-ae93f532c95b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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>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 O Ca Ti Ge   1.0     6.6598570600000002    0.0000000000000000    0.0258675900000000     0.0000000000000000    8.8630688600000003    0.0000000000000000    -2.9207920399999998    0.0000000000000000    6.5267799899999996 O Ca Ti Ge  20   4   4   4Direct   0.8566057400000000  0.5415143700000000  0.1069684500000000   0.1433942600000000  0.0415143700000000  0.3930315500000000   0.1433942600000000  0.4584856300000000  0.8930315500000000   0.8566057400000000  0.9584856300000000  0.6069684500000000   0.6430592100000000  0.9593192400000000  0.8947820399999999   0.3569407900000000  0.4593192400000000  0.6052179600000001   0.3569407900000000  0.0406807600000000  0.1052179600000000   0.6430592100000000  0.5406807600000000  0.3947820400000000   0.0588435000000000  0.6936033400000000  0.5764914500000000   0.9411565000000000  0.1936033400000000  0.9235085500000000   0.9411565000000000  0.3063966600000000  0.4235085500000000   0.0588435000000000  0.8063966600000000  0.0764914500000000   0.7507348400000000  0.6822168500000000  0.7506499000000000   0.2492651600000000  0.1822168500000000  0.7493501000000000   0.2492651600000000  0.3177831500000000  0.2493501000000000   0.7507348400000000  0.8177831500000000  0.2506499000000000   0.4393762400000000  0.6933254200000001  0.9210858400000000   0.5606237600000000  0.1933254200000000  0.5789141600000001   0.5606237600000000  0.3066745800000000  0.0789141600000000   0.4393762400000000  0.8066745800000000  0.4210858400000000   0.2500204000000000  0.5754506900000000  0.2463000600000000   0.7499796000000001  0.0754506900000000  0.2536999400000000   0.7499796000000001  0.4245493100000000  0.7536999400000000   0.2500204000000000  0.9245493100000000  0.7463000600000000   0.7493996900000000  0.7523517300000000  0.0083851600000000   0.2506003100000000  0.2523517300000000  0.4916148400000000   0.2506003100000000  0.2476482700000000  0.9916148400000000   0.7493996900000000  0.7476482700000000  0.5083851600000000   0.2490389700000000  0.5683170100000000  0.7484586500000000   0.7509610300000000  0.0683170100000000  0.7515413500000000   0.7509610300000000  0.4316829900000000  0.2515413500000000   0.2490389700000000  0.9316829900000000  0.2484586500000000vasp-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     2     3 0.000 0.000 0.000