# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4d8a381a-6999-4d46-bf9a-3a67d8dc0e55/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 Ca3(GeAs2)2 / P2_1/c (14) / materials id 18504](https://mdr.nims.go.jp/datasets/a4510ec2-c79b-46d5-9568-69a8ff8a9200)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Ca Ge As   1.0     7.2285754200000003    0.0000000000000000    0.0101098800000000     0.0000000000000000   17.7336191200000002    0.0000000000000000    -2.6569668800000001    0.0000000000000000    6.7012031600000004 Ca Ge As  12   8  16Direct   0.7446157600000001  0.9415017900000000  0.9876554100000000   0.2553842400000000  0.4415017900000000  0.5123445900000000   0.2553842400000000  0.0584982100000000  0.0123445900000000   0.7446157600000001  0.5584982100000000  0.4876554100000000   0.2633357400000000  0.9373996000000000  0.5012792100000000   0.7366642600000000  0.4373996000000000  0.9987207900000000   0.7366642600000000  0.0626004000000000  0.4987207900000000   0.2633357400000000  0.5626004000000000  0.0012792100000000   0.7823902899999999  0.8168072300000000  0.4873342100000000   0.2176097100000000  0.3168072300000000  0.0126657900000000   0.2176097100000000  0.1831927700000000  0.5126657900000000   0.7823902899999999  0.6831927700000000  0.9873342100000000   0.3190221900000000  0.7412624900000000  0.4199681100000000   0.6809778100000000  0.2412624900000000  0.0800318900000000   0.6809778100000000  0.2587375100000000  0.5800318900000000   0.3190221900000000  0.7587375100000000  0.9199681100000000   0.7914555000000000  0.3738923800000000  0.4688811400000000   0.2085445000000000  0.8738923800000000  0.0311188600000000   0.2085445000000000  0.6261076200000000  0.5311188600000001   0.7914555000000000  0.1261076200000000  0.9688811400000000   0.5188003799999998  0.8056221200000000  0.7324479699999999   0.4811996200000000  0.3056221200000000  0.7675520300000001   0.4811996200000000  0.1943778800000000  0.2675520300000000   0.5188003799999998  0.6943778800000000  0.2324479700000000   0.0248911000000000  0.6863018599999999  0.7225821800000001   0.9751088999999999  0.1863018600000000  0.7774178200000000   0.9751088999999999  0.3136981400000000  0.2774178200000000   0.0248911000000000  0.8136981400000000  0.2225821800000000   0.0008983300000000  0.9420366999999999  0.7416617300000000   0.9991016700000001  0.4420367000000000  0.7583382700000000   0.9991016700000001  0.0579633000000000  0.2583382700000000   0.0008983300000000  0.5579632999999999  0.2416617300000000   0.5087600500000000  0.9346602200000000  0.2489769400000000   0.4912399500000000  0.4346602200000000  0.2510230600000000   0.4912399500000000  0.0653397800000000  0.7510230600000000   0.5087600500000000  0.5653397800000000  0.7489769399999999vasp-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     3     1     3 0.000 0.000 0.000