# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2c84b00-508f-457e-a6f7-14d41f9f1be0/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 Cs3AlGe2O7 / C2/c (15) / materials id 561315](https://mdr.nims.go.jp/datasets/979b6e59-3fe4-45e4-aa15-afd2bdd6658a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>  56</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 Cs Al Ge O   1.0     9.6102080799999996    0.0000000000000000   -0.0221119500000000     0.0000000000000000   17.1723291200000006    0.0000000000000000    -4.5682836399999998    0.0000000000000000    6.1288336499999998 Cs Al Ge O  12   4   8  28Direct   0.7133624300000000  0.6957413700000000  0.7344528500000000   0.0000000000000000  0.9884334200000000  0.7500000000000000   0.2133624300000000  0.8042586300000000  0.2344528500000000   0.5000000000000000  0.5115665800000000  0.2500000000000000   0.2866375700000000  0.6957413700000000  0.7655471500000000   0.7866375700000000  0.8042586300000000  0.2655471500000000   0.2133624300000000  0.1957413700000000  0.7344528500000000   0.5000000000000000  0.4884334200000000  0.7500000000000000   0.7133624300000000  0.3042586300000000  0.2344528500000000   0.0000000000000000  0.0115665800000000  0.2500000000000000   0.7866375700000000  0.1957413700000000  0.7655471500000000   0.2866375700000000  0.3042586300000000  0.2655471500000000   0.0000000000000000  0.5590744800000000  0.7500000000000000   0.5000000000000000  0.9409255200000000  0.2500000000000000   0.5000000000000000  0.0590744800000000  0.7500000000000000   0.0000000000000000  0.4409255200000000  0.2500000000000000   0.3357286800000000  0.9002603300000001  0.7596182400000000   0.6642713200000000  0.9002603300000001  0.7403817600000000   0.8357286800000000  0.5997396699999999  0.2596182400000000   0.1642713200000000  0.5997396699999999  0.2403817600000000   0.8357286800000000  0.4002603300000000  0.7596182400000000   0.1642713200000000  0.4002603300000000  0.7403817600000000   0.3357286800000000  0.0997396700000000  0.2596182400000000   0.6642713200000000  0.0997396700000000  0.2403817600000000   0.8395550700000000  0.5026581200000000  0.7340692600000001   0.3395550700000000  0.9973418800000000  0.2340692600000000   0.6029154200000000  0.8769805400000000  0.4766266200000000   0.1604449300000000  0.5026581200000000  0.7659307399999999   0.3644966000000000  0.6367445899999999  0.4444656200000000   0.8970845800000000  0.6230194600000001  0.5233733800000000   0.8644966000000001  0.8632554100000001  0.9444656200000000   0.1029154200000000  0.6230194600000001  0.9766266200000000   0.0000000000000000  0.6460808200000000  0.2500000000000000   0.6604449299999999  0.9973418800000000  0.2659307400000000   0.6355033999999999  0.6367445899999999  0.0555343800000000   0.5000000000000000  0.8539191800000000  0.7500000000000000   0.1355034000000000  0.8632554100000001  0.5555343800000000   0.3970845800000000  0.8769805400000000  0.0233733800000000   0.3395550700000000  0.0026581200000000  0.7340692600000001   0.8395550700000000  0.4973418800000000  0.2340692600000000   0.1029154200000000  0.3769805400000000  0.4766266200000000   0.6604449299999999  0.0026581200000000  0.7659307399999999   0.8644966000000001  0.1367445900000000  0.4444656200000000   0.3970845800000000  0.1230194600000000  0.5233733800000000   0.3644966000000000  0.3632554100000000  0.9444656200000000   0.6029154200000000  0.1230194600000000  0.9766266200000000   0.5000000000000000  0.1460808200000000  0.2500000000000000   0.1604449300000000  0.4973418800000000  0.2659307400000000   0.1355034000000000  0.1367445900000000  0.0555343800000000   0.0000000000000000  0.3539191800000000  0.7500000000000000   0.6355033999999999  0.3632554100000000  0.5555343800000000   0.8970845800000000  0.3769805400000000  0.0233733800000000vasp-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     1     3 0.000 0.000 0.000