# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d9e1ab1-b77b-4c25-8a15-61b2982f13b2/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 MgGeO3 / Pbca (61) / materials id 4575](https://mdr.nims.go.jp/datasets/8d3e2fd2-48f5-4cbe-baf5-38cce26b8cee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg Ge   1.0     5.3600946799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.8804117100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9561778699999994 O Mg Ge  48  16  16Direct   0.8712972600000000  0.0558470200000000  0.3226887300000000   0.3712972600000000  0.4441529800000000  0.6773112700000000   0.6287027400000000  0.9441529800000000  0.8226887300000000   0.1287027400000000  0.5558470200000001  0.1773112700000000   0.1287027400000000  0.9441529800000000  0.6773112700000000   0.6287027400000000  0.5558470200000001  0.3226887300000000   0.3712972600000000  0.0558470200000000  0.1773112700000000   0.8712972600000000  0.4441529800000000  0.8226887300000000   0.8311843600000000  0.0696658400000000  0.0115673700000000   0.3311843600000000  0.4303341600000000  0.9884326300000000   0.6688156400000000  0.9303341600000000  0.5115673700000001   0.1688156400000000  0.5696658400000000  0.4884326300000000   0.1688156400000000  0.9303341600000000  0.9884326300000000   0.6688156400000000  0.5696658400000000  0.0115673700000000   0.3311843600000000  0.0696658400000000  0.4884326300000000   0.8311843600000000  0.4303341600000000  0.5115673700000001   0.6834951200000000  0.9350510500000000  0.1620640800000000   0.1834951200000000  0.5649489500000000  0.8379359200000001   0.8165048800000000  0.0649489500000000  0.6620640799999999   0.4662340800000000  0.1875619400000000  0.9840834500000000   0.3165048800000000  0.4350510500000000  0.3379359200000000   0.8165048800000000  0.4350510500000000  0.1620640800000000   0.1834951200000000  0.9350510500000000  0.3379359200000000   0.6834951200000000  0.5649489500000000  0.6620640799999999   0.6644773100000000  0.1928252000000000  0.2910950600000000   0.1644773100000000  0.3071748000000000  0.7089049400000000   0.8355226900000000  0.8071748000000000  0.7910950600000000   0.3355226900000000  0.6928251999999999  0.2089049400000000   0.3355226900000000  0.8071748000000000  0.7089049400000000   0.8355226900000000  0.6928251999999999  0.2910950600000000   0.1644773100000000  0.1928252000000000  0.2089049400000000   0.6644773100000000  0.3071748000000000  0.7910950600000000   0.4821664400000000  0.1785515300000000  0.6596114700000000   0.9821664400000000  0.3214484700000000  0.3403885300000000   0.0178335600000000  0.8214484700000000  0.1596114700000000   0.5178335600000000  0.6785515300000000  0.8403885300000000   0.5178335600000000  0.8214484700000000  0.3403885300000000   0.0178335600000000  0.6785515300000000  0.6596114700000000   0.9821664400000000  0.1785515300000000  0.8403885300000000   0.4821664400000000  0.3214484700000000  0.1596114700000000   0.4662340800000000  0.3124380600000000  0.4840834500000000   0.9662340800000000  0.1875619400000000  0.5159165500000000   0.0337659200000000  0.6875619399999999  0.9840834500000000   0.5337659200000000  0.8124380600000000  0.0159165500000000   0.5337659200000000  0.6875619399999999  0.5159165500000000   0.0337659200000000  0.8124380600000000  0.4840834500000000   0.9662340800000000  0.3124380600000000  0.0159165500000000   0.3165048800000000  0.0649489500000000  0.8379359200000001   0.1512453000000000  0.1232395900000000  0.6571599800000000   0.6512453000000000  0.3767604100000000  0.3428400200000000   0.3487547000000000  0.8767604100000000  0.1571599800000000   0.8487547000000000  0.6232395900000001  0.8428400200000000   0.8487547000000000  0.8767604100000000  0.3428400200000000   0.3487547000000000  0.6232395900000001  0.6571599800000000   0.6512453000000000  0.1232395900000000  0.8428400200000000   0.1512453000000000  0.3767604100000000  0.1571599800000000   0.1591942400000000  0.3777817600000000  0.5127870299999999   0.6591942399999999  0.1222182400000000  0.4872129700000000   0.3408057600000000  0.6222182400000000  0.0127870300000000   0.8408057600000001  0.8777817600000000  0.9872129700000000   0.8408057600000001  0.6222182400000000  0.4872129700000000   0.3408057600000000  0.8777817600000000  0.5127870299999999   0.6591942399999999  0.3777817600000000  0.9872129700000000   0.1591942400000000  0.1222182400000000  0.0127870300000000   0.4621855900000000  0.2704310800000000  0.6543052600000000   0.9621855900000000  0.2295689200000000  0.3456947400000000   0.0378144100000000  0.7295689200000000  0.1543052600000000   0.5378144100000000  0.7704310800000000  0.8456947400000000   0.5378144100000000  0.7295689200000000  0.3456947400000000   0.0378144100000000  0.7704310800000000  0.6543052600000000   0.9621855900000000  0.2704310800000000  0.8456947400000000   0.4621855900000000  0.2295689200000000  0.1543052600000000   0.6940433600000000  0.4723318500000000  0.6598468200000001   0.1940433600000000  0.0276681500000000  0.3401531800000000   0.8059566400000000  0.5276681500000000  0.1598468200000000   0.3059566400000000  0.9723318500000000  0.8401531799999999   0.3059566400000000  0.5276681500000000  0.3401531800000000   0.8059566400000000  0.9723318500000000  0.6598468200000001   0.1940433600000000  0.4723318500000000  0.8401531799999999   0.6940433600000000  0.0276681500000000  0.1598468200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4     1     2 0.000 0.000 0.000