# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c45b61c-1b73-41f8-b67a-ca137a6cde7a/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 Ca3Er3Ge2BO13 / Pnn2 (34) / materials id 41109](https://mdr.nims.go.jp/datasets/22ea0066-64a3-4ce3-a4bc-969a62c517ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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>  52</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 B Ca Er Ge O   1.0     7.3035425600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3150179499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3530433399999993 B Ca Er Ge O   2   6   6   4  26Direct   0.5000000000000000  0.0000000000000000  0.0039199900000000   0.0000000000000000  0.5000000000000000  0.5039199900000000   0.7286995300000000  0.7701388400000000  0.5020544300000001   0.0000000000000000  0.5000000000000000  0.2308988300000000   0.7713004700000000  0.2701388400000000  0.0020544300000000   0.5000000000000000  0.0000000000000000  0.7308988300000000   0.2286995300000000  0.7298611600000000  0.0020544300000000   0.2713004700000000  0.2298611600000000  0.5020544300000001   0.2273577300000000  0.2730994900000000  0.0016655000000000   0.7273577300000000  0.2269005100000000  0.5016655000000000   0.5000000000000000  0.0000000000000000  0.2744515900000000   0.2726422700000000  0.7730994900000000  0.5016655000000000   0.7726422700000000  0.7269005100000000  0.0016655000000000   0.0000000000000000  0.5000000000000000  0.7744515900000000   0.5000000000000000  0.5000000000000000  0.2472757000000000   0.0000000000000000  0.0000000000000000  0.7472757000000000   0.5000000000000000  0.5000000000000000  0.7456249400000000   0.0000000000000000  0.0000000000000000  0.2456249400000000   0.0000000000000000  0.5000000000000000  0.9921278100000001   0.0081384100000000  0.2005215800000000  0.8469659600000000   0.5000000000000000  0.0000000000000000  0.4921278100000000   0.8025323300000000  0.0081820200000000  0.6474173900000000   0.9918615900000000  0.7994784200000000  0.8469659600000000   0.4918615900000000  0.7005215800000000  0.3469659600000000   0.8337242200000000  0.4935830700000000  0.4239328100000000   0.3025323300000000  0.4918179800000000  0.1474173900000000   0.6974676700000000  0.5081820200000000  0.1474173900000000   0.5081384099999999  0.2994784200000000  0.3469659600000000   0.4945462300000000  0.1642526800000000  0.0891874600000000   0.6662757800000000  0.9935830700000000  0.9239328099999999   0.3337242200000000  0.0064169300000000  0.9239328099999999   0.1974676700000000  0.9918179800000000  0.6474173900000000   0.8022159200000000  0.0132953200000000  0.3437808300000000   0.5054537700000000  0.8357473200000000  0.0891874600000000   0.4860895100000000  0.6947546300000000  0.6478756200000000   0.0054537700000000  0.6642526799999999  0.5891874600000000   0.6977840799999999  0.5132953200000000  0.8437808300000000   0.1662757800000000  0.5064169300000000  0.4239328100000000   0.3022159200000000  0.4867046800000000  0.8437808300000000   0.9945462300000000  0.3357473200000000  0.5891874600000000   0.5139104900000000  0.3052453700000000  0.6478756200000000   0.0139104900000000  0.1947546300000000  0.1478756200000000   0.1977840800000000  0.9867046800000000  0.3437808300000000   0.9860895100000000  0.8052453700000000  0.1478756200000000vasp-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     3     2 0.000 0.000 0.000