# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff82f7d4-1339-479f-9de8-c59fdb091ad8/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 KNa4GaO4 / Pbca (61) / materials id 14428](https://mdr.nims.go.jp/datasets/6f04488c-6280-4544-92b7-e34bf24d0e15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 Na K Ga   1.0     5.9656899399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.7335257900000016    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5175715800000003 O Na K Ga  32  32   8   8Direct   0.2906987300000000  0.2903830400000000  0.1295032700000000   0.7906987300000000  0.2096169600000000  0.8704967299999999   0.2093012700000000  0.7096169600000000  0.6295032700000001   0.7093012700000000  0.7903830400000000  0.3704967300000000   0.7093012700000000  0.7096169600000000  0.8704967299999999   0.2093012700000000  0.7903830400000000  0.1295032700000000   0.7906987300000000  0.2903830400000000  0.3704967300000000   0.2906987300000000  0.2096169600000000  0.6295032700000001   0.7017437500000000  0.8637458600000000  0.6328803199999999   0.2017437500000000  0.6362541400000000  0.3671196800000000   0.2017437500000000  0.8637458600000000  0.8671196800000001   0.7017437500000000  0.6362541400000000  0.1328803200000000   0.2982562500000000  0.1362541400000000  0.3671196800000000   0.7982562500000000  0.3637458600000000  0.6328803199999999   0.3873870000000000  0.3740647700000000  0.4642643900000000   0.8873870000000000  0.1259352300000000  0.5357356099999999   0.1126130000000000  0.6259352300000001  0.9642643900000000   0.6126130000000001  0.8740647699999999  0.0357356100000000   0.6126130000000001  0.6259352300000001  0.5357356099999999   0.1126130000000000  0.8740647699999999  0.4642643900000000   0.7982562500000000  0.1362541400000000  0.1328803200000000   0.8873870000000000  0.3740647700000000  0.0357356100000000   0.3873870000000000  0.1259352300000000  0.9642643900000000   0.3351838200000000  0.0493816000000000  0.6138256200000001   0.8351838200000000  0.4506184000000000  0.3861743800000000   0.1648161800000000  0.9506184000000000  0.1138256200000000   0.6648161800000000  0.5493816000000000  0.8861743800000000   0.6648161800000000  0.9506184000000000  0.3861743800000000   0.1648161800000000  0.5493816000000000  0.6138256200000001   0.8351838200000000  0.0493816000000000  0.8861743800000000   0.3351838200000000  0.4506184000000000  0.1138256200000000   0.2982562500000000  0.3637458600000000  0.8671196800000001   0.4362299500000000  0.2524769200000000  0.9282518900000000   0.9362299500000000  0.2475230800000000  0.0717481100000000   0.0637700500000000  0.7475230800000000  0.4282518900000000   0.5637700500000000  0.7524769200000000  0.5717481099999999   0.5637700500000000  0.7475230800000000  0.0717481100000000   0.0637700500000000  0.7524769200000000  0.9282518900000000   0.9362299500000000  0.2524769200000000  0.5717481099999999   0.4362299500000000  0.2475230800000000  0.4282518900000000   0.4229130700000000  0.3221350300000000  0.6759649400000001   0.5770869300000000  0.8221350300000000  0.8240350600000000   0.0770869300000000  0.6778649700000000  0.1759649400000000   0.0770869300000000  0.8221350300000000  0.6759649400000001   0.5770869300000000  0.6778649700000000  0.3240350600000000   0.4229130700000000  0.1778649700000000  0.1759649400000000   0.9229130700000000  0.3221350300000000  0.8240350600000000   0.6091103000000000  0.3542801600000000  0.1951990200000000   0.1091103000000000  0.1457198400000000  0.8048009800000000   0.8908897000000000  0.6457198399999999  0.6951990200000000   0.3908897000000000  0.6457198399999999  0.8048009800000000   0.8908897000000000  0.8542801600000001  0.1951990200000000   0.1091103000000000  0.3542801600000000  0.3048009800000000   0.6091103000000000  0.1457198400000000  0.6951990200000000   0.9042987600000000  0.5669352200000000  0.4441184300000000   0.4042987600000000  0.9330647800000000  0.5558815699999999   0.5957012400000000  0.4330647800000000  0.9441184300000000   0.0957012400000000  0.0669352200000000  0.0558815700000000   0.0957012400000000  0.4330647800000000  0.5558815699999999   0.5957012400000000  0.0669352200000000  0.4441184300000000   0.4042987600000000  0.5669352200000000  0.0558815700000000   0.9042987600000000  0.9330647800000000  0.9441184300000000   0.9229130700000000  0.1778649700000000  0.3240350600000000   0.3908897000000000  0.8542801600000001  0.3048009800000000   0.4088173000000000  0.5029674300000000  0.3438232000000000   0.9088172999999999  0.9970325700000000  0.6561768000000000   0.0911827000000000  0.4970325700000000  0.8438232000000000   0.5911827000000001  0.0029674300000000  0.1561768000000000   0.5911827000000001  0.4970325700000000  0.6561768000000000   0.0911827000000000  0.0029674300000000  0.3438232000000000   0.9088172999999999  0.5029674300000000  0.1561768000000000   0.4088173000000000  0.9970325700000000  0.8438232000000000   0.7002175200000000  0.3716462900000000  0.4627738200000000   0.2002175200000000  0.1283537100000000  0.5372261800000000   0.7997824800000000  0.6283537100000001  0.9627738200000000   0.2997824800000000  0.8716462899999999  0.0372261800000000   0.2997824800000000  0.6283537100000001  0.5372261800000000   0.7997824800000000  0.8716462899999999  0.4627738200000000   0.2002175200000000  0.3716462900000000  0.0372261800000000   0.7002175200000000  0.1283537100000000  0.9627738200000000vasp-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     1     2 0.000 0.000 0.000