# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/797dd5d1-1022-4816-9aa8-f35280e0da5b/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 Na3MgPCO7 / P2_1/m (11) / materials id 768154](https://mdr.nims.go.jp/datasets/93d6326c-8668-46f0-9018-8dd25c43908a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  56</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 = 525.107700     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Mg P C O   1.0     5.1609537100000002    0.0000000000000000   -0.0069342000000000     0.0000000000000000    6.6301856199999998    0.0000000000000000    -0.0684326100000000    0.0000000000000000    8.8234248300000004 Na Mg P C O   6   2   2   2  14Direct   0.7631133500000000  0.2500000000000000  0.9185594700000000   0.2518035500000000  0.0058068200000000  0.7339295900000000   0.2518035500000000  0.4941931800000000  0.7339295900000000   0.7481964500000000  0.5058068200000000  0.2660704100000000   0.7481964500000000  0.9941931800000000  0.2660704100000000   0.2368866500000000  0.7500000000000000  0.0814405300000000   0.7824695400000000  0.7500000000000000  0.6467282700000000   0.2175304600000000  0.2500000000000000  0.3532717300000000   0.7086884900000000  0.2500000000000000  0.5849504200000000   0.2913115100000000  0.7500000000000000  0.4150495800000000   0.7297420800000001  0.7500000000000000  0.9356859399999999   0.2702579200000000  0.2500000000000000  0.0643140600000000   0.2940433200000000  0.2500000000000000  0.9188455900000000   0.9569620800000000  0.7500000000000000  0.8737491800000000   0.5267688800000000  0.7500000000000000  0.8472978600000001   0.7798385200000000  0.0620717600000000  0.6815273800000000   0.7798385200000000  0.4379282400000000  0.6815273800000000   0.4115022600000000  0.2500000000000000  0.5528287100000000   0.1480176300000000  0.7500000000000000  0.5677169500000000   0.8519823700000000  0.2500000000000000  0.4322830500000000   0.5884977400000000  0.7500000000000000  0.4471712900000000   0.2201614800000000  0.5620717600000000  0.3184726200000000   0.2201614800000000  0.9379282400000000  0.3184726200000000   0.4732311200000000  0.2500000000000000  0.1527021400000000   0.0430379200000000  0.2500000000000000  0.1262508200000000   0.7059566800000000  0.7500000000000000  0.0811544100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     2 0.000 0.000 0.000