# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6cdab6fb-ec50-42e2-9268-c15c42a7a15b/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 Ca2Ge7O16 / P-4b2 (117) / materials id 29273](https://mdr.nims.go.jp/datasets/09bf31a5-511a-4e00-90c6-95c91b14a918)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  42</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 Ge   1.0    11.3397570900000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3397570900000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6734022599999996 O Ca Ge  32   4  14Direct   0.4307195100000000  0.6401103900000000  0.1643139500000000   0.5692804899999999  0.3598896100000000  0.1643139500000000   0.0692804900000000  0.1401103900000000  0.1643139500000000   0.9307195100000000  0.8598896100000000  0.1643139500000000   0.1401103900000000  0.9307195100000000  0.8356860500000001   0.8598896100000000  0.0692804900000000  0.8356860500000001   0.3598896100000000  0.4307195100000000  0.8356860500000001   0.6401103900000000  0.5692804899999999  0.8356860500000001   0.2182606000000000  0.5255597800000000  0.2763068700000000   0.7817394000000000  0.4744402200000000  0.2763068700000000   0.2817394000000000  0.0255597800000000  0.2763068700000000   0.7182606000000000  0.9744402200000000  0.2763068700000000   0.1181295800000000  0.4999352800000000  0.7529825000000000   0.8818704200000000  0.5000647200000000  0.7529825000000000   0.3818704200000000  0.9999352800000000  0.7529825000000000   0.6181295800000000  0.0000647200000000  0.7529825000000000   0.2658980800000000  0.6708127600000000  0.7309372599999999   0.7341019200000001  0.3291872400000000  0.7309372599999999   0.4999352800000000  0.8818704200000000  0.2470175000000000   0.5000647200000000  0.1181295800000000  0.2470175000000000   0.0000647200000000  0.3818704200000000  0.2470175000000000   0.9999352800000000  0.6181295800000000  0.2470175000000000   0.5255597800000000  0.7817394000000000  0.7236931300000000   0.4744402200000000  0.2182606000000000  0.7236931300000000   0.9744402200000000  0.2817394000000000  0.7236931300000000   0.0255597800000000  0.7182606000000000  0.7236931300000000   0.6708127600000000  0.7341019200000001  0.2690627400000000   0.3291872400000000  0.2658980800000000  0.2690627400000000   0.8291872400000000  0.2341019200000000  0.2690627400000000   0.1708127600000000  0.7658980800000000  0.2690627400000000   0.7658980800000000  0.8291872400000000  0.7309372599999999   0.2341019200000000  0.1708127600000000  0.7309372599999999   0.3350046800000000  0.8350046799999999  0.5000000000000000   0.6649953200000001  0.1649953200000000  0.5000000000000000   0.1649953200000000  0.3350046800000000  0.5000000000000000   0.8350046799999999  0.6649953200000001  0.5000000000000000   0.3112068400000000  0.5653663799999999  0.9891665600000000   0.6887931600000000  0.4346336200000000  0.9891665600000000   0.1887931600000000  0.0653663800000000  0.9891665600000000   0.8112068400000000  0.9346336200000001  0.9891665600000000   0.0653663800000000  0.8112068400000000  0.0108334400000000   0.9346336200000001  0.1887931600000000  0.0108334400000000   0.4346336200000000  0.3112068400000000  0.0108334400000000   0.5653663799999999  0.6887931600000000  0.0108334400000000   0.1335697500000000  0.6335697499999999  0.5000000000000000   0.8664302500000001  0.3664302500000000  0.5000000000000000   0.3664302500000000  0.1335697500000000  0.5000000000000000   0.6335697499999999  0.8664302500000001  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2     2     4 0.000 0.000 0.000