# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33ab1b74-fb8c-464c-bae1-414773887dd6/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 KGaP2O7 / P2_1/c (14) / materials id 18348](https://mdr.nims.go.jp/datasets/05f1a344-1d68-44b4-8c84-33747c231453)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</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 P K Ga   1.0     7.3572981200000003    0.0000000000000000    0.0049868600000000     0.0000000000000000    9.8783835799999995    0.0000000000000000    -2.3788113100000001    0.0000000000000000    7.8655623200000004 O P K Ga  28   8   4   4Direct   0.6625107100000001  0.4438339400000000  0.6859621000000000   0.3374892900000000  0.9438339400000000  0.8140379000000000   0.3374892900000000  0.5561660600000000  0.3140379000000000   0.6625107100000001  0.0561660600000000  0.1859621000000000   0.9192909200000000  0.2374757400000000  0.2469537000000000   0.0807090800000000  0.7374757400000000  0.2530463000000000   0.0807090800000000  0.7625242600000000  0.7530463000000001   0.9192909200000000  0.2625242600000000  0.7469536999999999   0.0068879200000000  0.9943370100000000  0.2788066500000000   0.9931120800000000  0.4943370100000000  0.2211933500000000   0.9931120800000000  0.0056629900000000  0.7211933500000001   0.0068879200000000  0.5056629900000000  0.7788066499999999   0.8573751700000000  0.0915793500000000  0.9834561100000000   0.1426248300000000  0.5915793499999999  0.5165438900000000   0.1426248300000000  0.9084206500000001  0.0165438900000000   0.8573751700000000  0.4084206500000000  0.4834561100000000   0.6812846000000000  0.3957159900000000  0.9884799800000000   0.3187154000000000  0.8957159900000000  0.5115200200000001   0.3187154000000000  0.6042840100000000  0.0115200200000000   0.6812846000000000  0.1042840100000000  0.4884799800000000   0.3590683800000000  0.4221434200000000  0.7647891500000000   0.6409316199999999  0.9221434200000000  0.7352108500000001   0.6409316199999999  0.5778565800000000  0.2352108500000000   0.3590683800000000  0.0778565800000000  0.2647891500000000   0.5474093400000000  0.2148766100000000  0.7566489600000000   0.4525906600000000  0.7148766100000000  0.7433510400000001   0.4525906600000000  0.7851233900000000  0.2433510400000000   0.5474093400000000  0.2851233900000000  0.2566489600000000   0.8694041100000001  0.4033914600000000  0.6684125000000001   0.1305958900000000  0.9033914600000000  0.8315875000000000   0.1305958900000000  0.5966085400000001  0.3315875000000000   0.8694041100000001  0.0966085400000000  0.1684125000000000   0.5602583400000001  0.1352797600000000  0.3091125800000000   0.4397416600000000  0.6352797600000000  0.1908874200000000   0.4397416600000000  0.8647202400000000  0.6908874199999999   0.5602583400000001  0.3647202400000000  0.8091125800000000   0.8241007100000000  0.6788506599999999  0.9453404300000000   0.1758992900000000  0.1788506600000000  0.5546595700000000   0.1758992900000000  0.3211493400000000  0.0546595700000000   0.8241007100000000  0.8211493400000001  0.4453404300000000   0.7624720200000000  0.3999669800000000  0.2394708300000000   0.2375279800000000  0.8999669800000000  0.2605291700000000   0.2375279800000000  0.6000330199999999  0.7605291700000000   0.7624720200000000  0.1000330200000000  0.7394708300000000vasp-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     3     2     3 0.000 0.000 0.000