# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a78d4ee-8826-4039-b773-f2d10c8e1e91/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 Na3NO4 / Pbca (61) / materials id 560068](https://mdr.nims.go.jp/datasets/2f77e0aa-f13b-40ec-9808-3a4db4087687)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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 N O   1.0     8.6216259399999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6306331600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0852296399999997 Na N O  24   8  32Direct   0.6159199399999999  0.8521522800000000  0.9592987100000000   0.2038861300000000  0.3846663600000000  0.2428044300000000   0.3840800600000000  0.3521522800000000  0.5407012900000000   0.2961138700000000  0.6153336400000000  0.7428044300000001   0.2961138700000000  0.8846663600000000  0.2428044300000000   0.5489736300000000  0.3954576500000000  0.8762861300000000   0.8840800600000001  0.1478477200000000  0.4592987100000000   0.4510263700000000  0.6045423500000000  0.1237138700000000   0.9510263700000000  0.6045423500000000  0.3762861300000000   0.2038861300000000  0.1153336400000000  0.7428044300000001   0.7038861300000000  0.1153336400000000  0.7571955700000000   0.1159199400000000  0.6478477200000000  0.0407012900000000   0.6159199399999999  0.6478477200000000  0.4592987100000000   0.7961138700000000  0.8846663600000000  0.2571955700000000   0.9510263700000000  0.8954576500000000  0.8762861300000000   0.8840800600000001  0.3521522800000000  0.9592987100000000   0.1159199400000000  0.8521522800000000  0.5407012900000000   0.5489736300000000  0.1045423500000000  0.3762861300000000   0.0489736300000000  0.3954576500000000  0.6237138700000000   0.7961138700000000  0.6153336400000000  0.7571955700000000   0.7038861300000000  0.3846663600000000  0.2571955700000000   0.0489736300000000  0.1045423500000000  0.1237138700000000   0.4510263700000000  0.8954576500000000  0.6237138700000000   0.3840800600000000  0.1478477200000000  0.0407012900000000   0.7123900500000000  0.1211093400000000  0.0983788500000000   0.7876099500000000  0.6211093400000001  0.0983788500000000   0.7123900500000000  0.3788906600000000  0.5983788500000000   0.2123900500000000  0.3788906600000000  0.9016211500000000   0.7876099500000000  0.8788906600000000  0.5983788500000000   0.2876099500000000  0.6211093400000001  0.4016211500000000   0.2876099500000000  0.8788906600000000  0.9016211500000000   0.2123900500000000  0.1211093400000000  0.4016211500000000   0.6056128800000000  0.0217147600000000  0.1407138500000000   0.1986382800000000  0.6582000100000001  0.2799801200000000   0.8943871200000000  0.9782852399999999  0.6407138500000000   0.1907005100000000  0.5689998900000000  0.5098441000000000   0.1986382800000000  0.8417999899999999  0.7799801200000001   0.3092994900000000  0.4310001100000000  0.0098441000000000   0.6370278800000000  0.2615778500000000  0.5459776800000000   0.1056128800000000  0.4782852400000000  0.8592861500000000   0.6986382799999999  0.6582000100000001  0.2200198800000000   0.3943871200000000  0.5217147600000001  0.3592861500000000   0.1370278800000000  0.2615778500000000  0.9540223200000000   0.8013617200000001  0.3417999900000000  0.7200198799999999   0.3013617200000000  0.3417999900000000  0.7799801200000001   0.1370278800000000  0.2384221500000000  0.4540223200000000   0.3943871200000000  0.9782852399999999  0.8592861500000000   0.8092994900000000  0.0689998900000000  0.9901559000000000   0.1907005100000000  0.9310001100000000  0.0098441000000000   0.3629721200000000  0.7615778500000000  0.9540223200000000   0.3629721200000000  0.7384221500000000  0.4540223200000000   0.8629721200000000  0.7615778500000000  0.5459776800000000   0.8013617200000001  0.1582000100000000  0.2200198800000000   0.6056128800000000  0.4782852400000000  0.6407138500000000   0.1056128800000000  0.0217147600000000  0.3592861500000000   0.8092994900000000  0.4310001100000000  0.4901559000000000   0.3013617200000000  0.1582000100000000  0.2799801200000000   0.8943871200000000  0.5217147600000001  0.1407138500000000   0.8629721200000000  0.7384221500000000  0.0459776800000000   0.6986382799999999  0.8417999899999999  0.7200198799999999   0.6370278800000000  0.2384221500000000  0.0459776800000000   0.3092994900000000  0.0689998900000000  0.5098441000000000   0.6907005100000000  0.5689998900000000  0.9901559000000000   0.6907005100000000  0.9310001100000000  0.4901559000000000vasp-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     2     2     2 0.000 0.000 0.000