# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b9d1888-ee6f-412c-ade5-6c8144895307/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 K2Ga2As3 / P2_1/c (14) / materials id 15432](https://mdr.nims.go.jp/datasets/e62c2a15-8fe6-44d1-8058-44f98f0f9f4f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 K Ga As   1.0    13.7674313700000006    0.0000000000000000   -0.0094139100000000     0.0000000000000000    6.6933610000000003    0.0000000000000000    -0.0855309100000000    0.0000000000000000   15.6148662500000004 K Ga As  16  16  24Direct   0.1434118200000000  0.0284048500000000  0.9937488000000000   0.8565881800000000  0.5284048500000000  0.5062512000000000   0.8565881800000000  0.9715951500000000  0.0062512000000000   0.1434118200000000  0.4715951500000000  0.4937488000000000   0.6538544700000000  0.4510856800000000  0.0200815200000000   0.3461455300000000  0.9510856800000000  0.4799184800000000   0.3461455300000000  0.5489143200000000  0.9799184800000000   0.6538544700000000  0.0489143200000000  0.5200815200000000   0.9220157700000000  0.4657979400000000  0.1076587500000000   0.0779842300000000  0.9657979400000000  0.3923412500000000   0.0779842300000000  0.5342020599999999  0.8923412500000000   0.9220157700000000  0.0342020600000000  0.6076587500000000   0.4416168900000000  0.0614528000000000  0.9018065800000000   0.5583831100000001  0.5614528000000000  0.5981934200000000   0.5583831100000001  0.9385472000000000  0.0981934200000000   0.4416168900000000  0.4385472000000000  0.4018065800000000   0.6846522100000000  0.7252701100000001  0.8271233700000000   0.3153477900000000  0.2252701100000000  0.6728766300000000   0.3153477900000000  0.2747298900000000  0.1728766300000000   0.6846522100000000  0.7747298900000000  0.3271233700000000   0.0916246500000000  0.2132872000000000  0.7311134800000000   0.9083753500000000  0.7132872000000000  0.7688865200000000   0.9083753500000000  0.7867128000000000  0.2688865200000000   0.0916246500000000  0.2867128000000000  0.2311134800000000   0.8173880400000000  0.2399882600000000  0.8201271900000000   0.1826119600000000  0.7399882600000001  0.6798728100000000   0.1826119600000000  0.7600117399999999  0.1798728100000000   0.8173880400000000  0.2600117400000000  0.3201271900000000   0.5916851500000000  0.2459061100000000  0.7590698900000000   0.4083148500000000  0.7459061100000000  0.7409301100000000   0.4083148500000000  0.7540938900000000  0.2409301100000000   0.5916851500000000  0.2540938900000000  0.2590698900000000   0.9703549100000000  0.0402554000000000  0.8232163700000000   0.0296450900000000  0.5402554000000002  0.6767836300000001   0.0296450900000000  0.9597446000000001  0.1767836300000000   0.9703549100000000  0.4597446000000000  0.3232163700000000   0.8347380900000000  0.5563336800000001  0.8981506100000000   0.1652619100000000  0.0563336800000000  0.6018493899999999   0.1652619100000000  0.4436663200000000  0.1018493900000000   0.8347380900000000  0.9436663199999999  0.3981506100000000   0.6713189399999999  0.0666334900000000  0.8818003100000000   0.3286810600000000  0.5666334900000001  0.6181996900000000   0.3286810600000000  0.9333665100000000  0.1181996900000000   0.6713189399999999  0.4333665100000000  0.3818003100000000   0.7464446700000000  0.1617473500000000  0.1778730900000000   0.2535553300000000  0.6617473500000000  0.3221269100000000   0.2535553300000000  0.8382526500000000  0.8221269099999999   0.7464446700000000  0.3382526500000000  0.6778730900000001   0.5251541700000000  0.5474970200000000  0.8339029200000000   0.4748458300000000  0.0474970200000000  0.6660970800000000   0.4748458300000000  0.4525029800000000  0.1660970800000000   0.5251541700000000  0.9525029800000000  0.3339029200000000   0.7546938599999999  0.7922011099999999  0.1820580700000000   0.2453061400000000  0.2922011100000000  0.3179419300000000   0.2453061400000000  0.2077988900000000  0.8179419300000000   0.7546938599999999  0.7077988900000001  0.6820580700000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     3     1 0.000 0.000 0.000