# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6a3e0999-328d-40a1-a44c-715648dd574a/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 Na3CaPCO7 / P2_1/m (11) / materials id 767552](https://mdr.nims.go.jp/datasets/e0afda9e-a734-4136-81e4-05cfba1f29ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Ca P C O   1.0     5.1139384400000001    0.0000000000000000   -0.0093231500000000     0.0000000000000000    6.9978141899999997    0.0000000000000000    -0.0481776600000000    0.0000000000000000    9.1509546900000007 Na Ca P C O   6   2   2   2  14Direct   0.7400090600000000  0.7500000000000000  0.4166948500000000   0.2588141000000000  0.9973338400000000  0.2482461000000000   0.2588141000000000  0.5026661600000000  0.2482461000000000   0.7411859000000001  0.4973338400000000  0.7517539000000000   0.7411859000000001  0.0026661600000000  0.7517539000000000   0.2599909400000000  0.2500000000000000  0.5833051499999999   0.7315562300000000  0.2500000000000000  0.1324332400000000   0.2684437700000000  0.7500000000000000  0.8675667600000000   0.8073581200000000  0.7500000000000000  0.0954687100000000   0.1926418800000000  0.2500000000000000  0.9045312900000000   0.7597864700000000  0.2500000000000000  0.4382453500000000   0.2402135300000000  0.7500000000000000  0.5617546500000000   0.2246276600000000  0.7500000000000000  0.4206499300000000   0.5324204200000000  0.2500000000000000  0.3738111500000000   0.9710987500000000  0.2500000000000000  0.3601567000000000   0.7093303300000000  0.9285888600000000  0.1791625800000000   0.7093303300000000  0.5714111399999999  0.1791625800000000   0.1112389700000000  0.7500000000000000  0.0963469000000000   0.2838584400000000  0.2500000000000000  0.0675210600000000   0.7161415600000001  0.7500000000000000  0.9324789400000000   0.8887610300000000  0.2500000000000000  0.9036531000000000   0.2906696700000000  0.4285888600000000  0.8208374200000000   0.2906696700000000  0.0714111400000000  0.8208374200000000   0.0289012500000000  0.7500000000000000  0.6398433000000000   0.4675795800000000  0.7500000000000000  0.6261888500000000   0.7753723400000000  0.2500000000000000  0.5793500700000001vasp-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     3     2 0.000 0.000 0.000