# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/feda0de9-737d-47d6-b1f8-63b18f65e9f5/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 Na4P2O7 / P2_12_12_1 (19) / materials id 27579](https://mdr.nims.go.jp/datasets/d6a2f80c-6200-42ff-bd92-db53589b8482)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 P   1.0     5.4032054900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3311551599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5122728599999995 O Na P  28  16   8Direct   0.8271538300000000  0.6637852100000000  0.1168219900000000   0.3271538300000000  0.8362147900000000  0.8831780100000000   0.1728461700000000  0.1637852100000000  0.3831780100000000   0.6728461700000000  0.3362147900000000  0.6168219900000000   0.4479737900000000  0.8211666300000000  0.1491841400000000   0.9479737900000000  0.6788333700000000  0.8508158600000000   0.5520262100000000  0.3211666300000000  0.3508158600000000   0.0520262100000000  0.1788333700000000  0.6491841400000000   0.8332261400000001  0.9283588300000000  0.0689539300000000   0.3332261400000000  0.5716411699999999  0.9310460700000001   0.1667738600000000  0.4283588300000000  0.4310460700000000   0.6667738599999999  0.0716411700000000  0.5689539299999999   0.7004298500000000  0.6477718200000000  0.3518063600000000   0.2004298500000000  0.8522281800000000  0.6481936400000000   0.2995701500000000  0.1477718200000000  0.1481936400000000   0.7995701500000000  0.3522281800000000  0.8518063600000000   0.5350524200000000  0.8982320500000001  0.3840270600000000   0.0350524200000000  0.6017679499999999  0.6159729400000000   0.4649475800000000  0.3982320500000000  0.1159729400000000   0.9649475800000000  0.1017679500000000  0.8840270600000000   0.9850970300000000  0.8432934400000001  0.4210275600000000   0.4850970300000000  0.6567065599999999  0.5789724400000000   0.0149029700000000  0.3432934400000000  0.0789724400000000   0.5149029700000001  0.1567065600000000  0.9210275600000000   0.6498574400000000  0.1388956300000000  0.7465375500000000   0.1498574400000000  0.3611043700000000  0.2534624500000000   0.3501425600000000  0.6388956299999999  0.7534624500000000   0.8501425600000000  0.8611043700000001  0.2465375500000000   0.2496603200000000  0.0270840800000000  0.7666704000000000   0.7496603200000000  0.4729159200000000  0.2333296000000000   0.7503396800000000  0.5270840800000001  0.7333296000000000   0.2503396800000000  0.9729159200000000  0.2666704000000000   0.2665347200000000  0.0081773300000000  0.5137717900000001   0.7665347200000000  0.4918226700000000  0.4862282100000000   0.7334652800000000  0.5081773300000000  0.9862282100000000   0.2334652800000000  0.9918226700000000  0.0137717900000000   0.7092637500000001  0.1668533700000000  0.0819812300000000   0.2092637500000000  0.3331466300000000  0.9180187700000000   0.2907362500000000  0.6668533700000000  0.4180187700000000   0.7907362500000000  0.8331466300000000  0.5819812300000000   0.2467491300000000  0.6220086800000000  0.0951599900000000   0.7467491300000000  0.8779913200000000  0.9048400100000000   0.7532508700000000  0.1220086800000000  0.4048400100000000   0.2532508700000000  0.3779913200000000  0.5951599900000000   0.7397095600000000  0.1927603700000000  0.8566934600000000   0.2397095600000000  0.3072396300000000  0.1433065400000000   0.2602904400000000  0.6927603700000000  0.6433065400000000   0.7602904400000000  0.8072396300000000  0.3566934600000000   0.7708895600000000  0.1856764900000000  0.6385561300000000   0.2708895600000000  0.3143235100000000  0.3614438700000000   0.2291104400000000  0.6856764900000001  0.8614438700000000   0.7291104400000000  0.8143235100000000  0.1385561300000000vasp-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