# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f0bd5a4-3865-4442-8039-1fc4bcea5975/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 CaGa4O7 / C2/c (15) / materials id 17914](https://mdr.nims.go.jp/datasets/dbadacb8-5b2b-4810-9798-0936ab63681c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Ga   1.0    13.1007153200000008    0.0000000000000000   -0.0289916400000000     0.0000000000000000    9.1240100500000008    0.0000000000000000    -1.4197938699999999    0.0000000000000000    5.4314971500000002 O Ca Ga  28   4  16Direct   0.0000000000000000  0.9626786000000001  0.2500000000000000   0.0000000000000000  0.0373214000000000  0.7500000000000000   0.1125709300000000  0.7489156299999999  0.6332092200000000   0.8874290700000000  0.7489156299999999  0.8667907800000000   0.8874290700000000  0.2510843700000000  0.3667907800000000   0.1125709300000000  0.2510843700000000  0.1332092200000000   0.8865168999999999  0.4326237000000000  0.9033048600000000   0.1134831000000000  0.4326237000000000  0.5966951400000000   0.1134831000000000  0.5673763000000001  0.0966951400000000   0.8865168999999999  0.5673763000000001  0.4033048600000000   0.6928608900000000  0.5623699799999999  0.5780592800000000   0.3071391100000000  0.5623699799999999  0.9219407200000000   0.3071391100000000  0.4376300200000000  0.4219407200000000   0.6928608900000000  0.4376300200000000  0.0780592800000000   0.5000000000000000  0.4626786000000000  0.2500000000000000   0.5000000000000000  0.5373213999999999  0.7500000000000000   0.6125709300000000  0.2489156300000000  0.6332092200000000   0.3874290700000000  0.2489156300000000  0.8667907800000000   0.3874290700000000  0.7510843700000001  0.3667907800000000   0.6125709300000000  0.7510843700000001  0.1332092200000000   0.3865169000000000  0.9326236999999999  0.9033048600000000   0.6134831000000001  0.9326236999999999  0.5966951400000000   0.6134831000000001  0.0673763000000000  0.0966951400000000   0.3865169000000000  0.0673763000000000  0.4033048600000000   0.1928608900000000  0.0623699800000000  0.5780592800000000   0.8071391100000000  0.0623699800000000  0.9219407200000000   0.8071391100000000  0.9376300200000000  0.4219407200000000   0.1928608900000000  0.9376300200000000  0.0780592800000000   0.0000000000000000  0.2927851700000000  0.7500000000000000   0.0000000000000000  0.7072148300000001  0.2500000000000000   0.5000000000000000  0.7927851700000000  0.7500000000000000   0.5000000000000000  0.2072148300000000  0.2500000000000000   0.1593840300000000  0.5851602600000000  0.8152278700000000   0.8406159700000000  0.5851602600000000  0.6847721300000000   0.6207085299999999  0.4360407500000000  0.7414460800000000   0.3792914700000000  0.4360407500000000  0.7585539200000000   0.3792914700000000  0.5639592500000000  0.2585539200000000   0.6207085299999999  0.5639592500000000  0.2414460800000000   0.1593840300000000  0.4148397400000000  0.3152278700000000   0.8406159700000000  0.4148397400000000  0.1847721300000000   0.6593840300000000  0.0851602600000000  0.8152278700000000   0.3406159700000000  0.0851602600000000  0.6847721300000000   0.1207085300000000  0.9360407500000000  0.7414460800000000   0.8792914700000000  0.9360407500000000  0.7585539200000000   0.8792914700000000  0.0639592500000000  0.2585539200000000   0.1207085300000000  0.0639592500000000  0.2414460800000000   0.6593840300000000  0.9148397400000000  0.3152278700000000   0.3406159700000000  0.9148397400000000  0.1847721300000000vasp-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