# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02f7ea5b-f8f2-4cc9-b26c-bc101309e126/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 KGaO2 / Pbca (61) / materials id 4066](https://mdr.nims.go.jp/datasets/385cf8df-5b1c-4d8a-a382-f274794c4629)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 K Ga   1.0     5.5363924899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1042864500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.8514306499999993 O K Ga  32  16  16Direct   0.4434094000000000  0.4793359200000000  0.7857261900000000   0.9434094000000000  0.0206640800000000  0.2142738100000000   0.5565906000000000  0.9793359200000000  0.7142738100000000   0.0565906000000000  0.5206640800000000  0.2857261900000000   0.5565906000000000  0.5206640800000000  0.2142738100000000   0.0565906000000000  0.9793359200000000  0.7857261900000000   0.4434094000000000  0.0206640800000000  0.2857261900000000   0.9434094000000000  0.4793359200000000  0.7142738100000000   0.8360555900000000  0.6656707100000000  0.8426949800000000   0.3360555900000000  0.8343292900000000  0.1573050200000000   0.1639444100000000  0.1656707100000000  0.6573050200000000   0.6639444100000000  0.3343292900000000  0.3426949800000000   0.1639444100000000  0.3343292900000000  0.1573050200000000   0.6639444100000000  0.1656707100000000  0.8426949800000000   0.8360555900000000  0.8343292900000000  0.3426949800000000   0.5719492600000000  0.8036149000000000  0.5130020700000000   0.6495198400000000  0.9067838600000000  0.8985815100000000   0.1495198400000000  0.5932161400000000  0.1014184900000000   0.3504801600000000  0.4067838600000000  0.6014184899999999   0.8504801600000000  0.0932161400000000  0.3985815100000000   0.3504801600000000  0.0932161400000000  0.1014184900000000   0.8504801600000000  0.4067838600000000  0.8985815100000000   0.6495198400000000  0.5932161400000000  0.3985815100000000   0.1495198400000000  0.9067838600000000  0.6014184899999999   0.0719492600000000  0.8036149000000000  0.9869979300000000   0.5719492600000000  0.6963851000000000  0.0130020700000000   0.9280507400000000  0.3036149000000000  0.5130020700000000   0.4280507400000000  0.1963851000000000  0.4869979300000000   0.9280507400000000  0.1963851000000000  0.0130020700000000   0.4280507400000000  0.3036149000000000  0.9869979300000000   0.0719492600000000  0.6963851000000000  0.4869979300000000   0.3360555900000000  0.6656707100000000  0.6573050200000000   0.2989597700000000  0.7661834500000000  0.8163757400000000   0.7989597700000000  0.7338165500000000  0.1836242600000000   0.7010402300000000  0.2661834500000000  0.6836242600000000   0.2010402300000000  0.2338165500000000  0.3163757400000000   0.7010402300000000  0.2338165500000000  0.1836242600000000   0.2010402300000000  0.2661834500000000  0.8163757400000000   0.2989597700000000  0.7338165500000000  0.3163757400000000   0.7989597700000000  0.7661834500000000  0.6836242600000000   0.2568003800000000  0.5165785800000000  0.9388966900000000   0.7568003800000001  0.9834214200000000  0.0611033100000000   0.7431996199999999  0.0165785800000000  0.5611033100000000   0.2431996200000000  0.4834214200000000  0.4388966900000000   0.7431996199999999  0.4834214200000000  0.0611033100000000   0.2431996200000000  0.0165785800000000  0.9388966900000000   0.2568003800000000  0.9834214200000000  0.4388966900000000   0.7568003800000001  0.5165785800000000  0.5611033100000000   0.7828176300000000  0.7625174200000000  0.9354919000000000   0.2828176300000000  0.7374825800000000  0.0645081000000000   0.2171823700000000  0.2625174200000000  0.5645081000000001   0.7171823700000000  0.2374825800000000  0.4354919000000000   0.2171823700000000  0.2374825800000000  0.0645081000000000   0.7171823700000000  0.2625174200000000  0.9354919000000000   0.7828176300000000  0.7374825800000000  0.4354919000000000   0.2828176300000000  0.7625174200000000  0.5645081000000001   0.7645726700000000  0.5088181400000000  0.8110465700000000   0.2645726700000000  0.9911818600000000  0.1889534300000000   0.2354273300000000  0.0088181400000000  0.6889534300000000   0.7354273300000000  0.4911818600000000  0.3110465700000000   0.2354273300000000  0.4911818600000000  0.1889534300000000   0.7354273300000000  0.0088181400000000  0.8110465700000000   0.7645726700000000  0.9911818600000000  0.3110465700000000   0.2645726700000000  0.5088181400000000  0.6889534300000000vasp-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     4     2     1 0.000 0.000 0.000