# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44ef602c-cde3-4689-a4c7-fb6feff3e5dd/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 Ca5(Ga3O7)2 / Cmc2_1 (36) / materials id 3080](https://mdr.nims.go.jp/datasets/2ae799ce-398f-4a24-b527-d0105c4e857b)

## 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>  20</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</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    11.4735797399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2516237500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4411103199999999 O Ca Ga  56  20  24Direct   0.0000000000000000  0.7009284200000000  0.1171856200000000   0.0000000000000000  0.2990715800000000  0.6171856200000000   0.8750720000000000  0.3773043800000000  0.3670389000000000   0.1249280000000000  0.6226956200000000  0.8670389000000001   0.8750720000000000  0.6226956200000000  0.8670389000000001   0.1249280000000000  0.3773043800000000  0.3670389000000000   0.0000000000000000  0.9872967499999999  0.1401031300000000   0.0000000000000000  0.0127032500000000  0.6401031300000000   0.1610202400000000  0.6495565100000000  0.3365705600000000   0.8389797600000000  0.3504434900000000  0.8365705600000000   0.1610202400000000  0.3504434900000000  0.8365705600000000   0.8389797600000000  0.6495565100000000  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0.2018143800000000   0.1426233000000000  0.1844045600000000  0.7018143800000001   0.8573767000000000  0.1844045600000000  0.7018143800000001   0.1426233000000000  0.8155954400000001  0.2018143800000000   0.0000000000000000  0.5277801500000000  0.2480911500000000   0.0000000000000000  0.4722198500000000  0.7480911500000000   0.1587166100000000  0.0992212800000000  0.2497014600000000   0.8412833900000000  0.9007787200000000  0.7497014600000000   0.1587166100000000  0.9007787200000000  0.7497014600000000   0.8412833900000000  0.0992212800000000  0.2497014600000000   0.3573767000000000  0.3155954400000000  0.2018143800000000   0.6426233000000000  0.6844045599999999  0.7018143800000001   0.3573767000000000  0.6844045599999999  0.7018143800000001   0.6426233000000000  0.3155954400000000  0.2018143800000000   0.5000000000000000  0.0277801500000000  0.2480911500000000   0.5000000000000000  0.9722198500000000  0.7480911500000000   0.1436722900000000  0.3551073500000000  0.0100106600000000   0.8563277100000000  0.6448926500000001  0.5100106599999998   0.8563277100000000  0.3551073500000000  0.0100106600000000   0.1436722900000000  0.6448926500000001  0.5100106599999998   0.0000000000000000  0.3008169200000000  0.4426614500000000   0.0000000000000000  0.6991830800000001  0.9426614500000000   0.0000000000000000  0.0008168300000000  0.4676651200000000   0.0000000000000000  0.9991831700000000  0.9676651200000000   0.2441182200000000  0.4031859900000000  0.4785502900000000   0.7558817799999999  0.5968140100000000  0.9785502900000000   0.2441182200000000  0.5968140100000000  0.9785502900000000   0.7558817799999999  0.4031859900000000  0.4785502900000000   0.6436722900000000  0.8551073499999999  0.0100106600000000   0.3563277100000000  0.1448926500000000  0.5100106599999998   0.3563277100000000  0.8551073499999999  0.0100106600000000   0.6436722900000000  0.1448926500000000  0.5100106599999998   0.5000000000000000  0.8008169199999999  0.4426614500000000   0.5000000000000000  0.1991830800000000  0.9426614500000000   0.5000000000000000  0.5008168300000000  0.4676651200000000   0.5000000000000000  0.4991831700000000  0.9676651200000000   0.7441182200000001  0.9031859900000000  0.4785502900000000   0.2558817800000000  0.0968140100000000  0.9785502900000000   0.7441182200000001  0.0968140100000000  0.9785502900000000   0.2558817800000000  0.9031859900000000  0.4785502900000000vasp-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     2 0.000 0.000 0.000