# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6549670-f7d1-49a8-bdd1-c10d662f2a74/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 NaGaO2 / Pbca (61) / materials id 557154](https://mdr.nims.go.jp/datasets/df57e67a-5413-45d6-8b24-825b5b6aa1ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Na Ga O   1.0     5.3106810400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6107875899999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8348161899999997 Na Ga O  16  16  32Direct   0.2777384800000000  0.9846800999999999  0.4372479000000000   0.1852928500000000  0.2272348800000000  0.8101888400000000   0.2222615200000000  0.0153199000000000  0.9372479000000000   0.1852928500000000  0.2727651200000000  0.3101888400000000   0.2777384800000000  0.5153199000000002  0.9372479000000000   0.8147071500000000  0.7727651200000000  0.1898111600000000   0.7777384800000000  0.5153199000000002  0.5627521000000000   0.7222615200000000  0.0153199000000000  0.5627521000000000   0.7777384800000000  0.9846800999999999  0.0627521000000000   0.3147071500000000  0.7727651200000000  0.3101888400000000   0.7222615200000000  0.4846801000000000  0.0627521000000000   0.8147071500000000  0.7272348799999999  0.6898111600000000   0.6852928500000000  0.2272348800000000  0.6898111600000000   0.2222615200000000  0.4846801000000000  0.4372479000000000   0.6852928500000000  0.2727651200000000  0.1898111600000000   0.3147071500000000  0.7272348799999999  0.8101888400000000   0.1942108000000000  0.2230222700000000  0.5621064700000000   0.1942108000000000  0.2769777300000000  0.0621064700000000   0.8020770000000000  0.0238640900000000  0.3128257400000000   0.6942108000000000  0.2769777300000000  0.4378935300000000   0.6979230000000001  0.5238640900000000  0.3128257400000000   0.1979230000000000  0.5238640900000000  0.1871742600000000   0.6942108000000000  0.2230222700000000  0.9378935300000000   0.8057892000000000  0.7769777300000000  0.4378935300000000   0.6979230000000001  0.9761359100000000  0.8128257400000000   0.8020770000000000  0.4761359100000000  0.8128257400000000   0.1979230000000000  0.9761359100000000  0.6871742599999999   0.3020770000000000  0.0238640900000000  0.1871742600000000   0.3057892000000000  0.7769777300000000  0.0621064700000000   0.3020770000000000  0.4761359100000000  0.6871742599999999   0.3057892000000000  0.7230222700000000  0.5621064700000000   0.8057892000000000  0.7230222700000000  0.9378935300000000   0.2750019500000000  0.3043436000000000  0.6683736400000000   0.1346562800000000  0.5214415200000000  0.7913889000000001   0.3653437200000000  0.0214415200000000  0.7913889000000001   0.8653437200000000  0.0214415200000000  0.7086110999999999   0.7927706600000000  0.4434094800000000  0.4179161400000000   0.6346562800000000  0.9785584800000000  0.2086111000000000   0.2072293400000000  0.9434094800000000  0.0820838600000000   0.3480516100000000  0.2290495300000000  0.9557875400000000   0.7927706600000000  0.0565905200000000  0.9179161400000000   0.3653437200000000  0.4785584800000000  0.2913889000000000   0.8480516100000000  0.2709504700000000  0.0442124600000000   0.6519483900000000  0.7709504700000001  0.0442124600000000   0.6519483900000000  0.7290495299999999  0.5442124600000000   0.2249980500000000  0.6956564000000001  0.1683736400000000   0.7072293400000000  0.5565905200000000  0.9179161400000000   0.7072293400000000  0.9434094800000000  0.4179161400000000   0.8480516100000000  0.2290495300000000  0.5442124600000000   0.6346562800000000  0.5214415200000000  0.7086110999999999   0.2750019500000000  0.1956564000000000  0.1683736400000000   0.7750019500000001  0.3043436000000000  0.8316263600000000   0.7249980499999999  0.6956564000000001  0.3316263600000000   0.2072293400000000  0.5565905200000000  0.5820838600000000   0.3480516100000000  0.2709504700000000  0.4557875400000000   0.1519483900000000  0.7709504700000001  0.4557875400000000   0.2927706600000000  0.4434094800000000  0.0820838600000000   0.1519483900000000  0.7290495299999999  0.9557875400000000   0.1346562800000000  0.9785584800000000  0.2913889000000000   0.7750019500000001  0.1956564000000000  0.3316263600000000   0.8653437200000000  0.4785584800000000  0.2086111000000000   0.7249980499999999  0.8043435999999999  0.8316263600000000   0.2249980500000000  0.8043435999999999  0.6683736400000000   0.2927706600000000  0.0565905200000000  0.5820838600000000vasp-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