# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f08dd7e-8d91-4083-906d-aef6a4672da9/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 Na3CdPCO7 / P2_1/m (11) / materials id 767430](https://mdr.nims.go.jp/datasets/dadefe63-15f1-4ab6-b87f-469af0f8557f)

## 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>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Cd P C O   1.0     5.1757530999999997    0.0000000000000000   -0.0045123400000000     0.0000000000000000    6.8749380000000002    0.0000000000000000    -0.0337056800000000    0.0000000000000000    9.1062777199999996 Na Cd P C O   6   2   2   2  14Direct   0.2406231800000000  0.7500000000000000  0.9168397100000000   0.7574069100000000  0.0006247300000000  0.7453365599999999   0.7574069100000000  0.4993752700000000  0.7453365599999999   0.2425930900000000  0.5006247300000000  0.2546634400000000   0.2425930900000000  0.9993752700000000  0.2546634400000000   0.7593768200000000  0.2500000000000000  0.0831602900000000   0.2315152500000000  0.2500000000000000  0.6313014400000000   0.7684847500000000  0.7500000000000000  0.3686985600000000   0.2963892000000000  0.7500000000000000  0.5936180600000001   0.7036108000000000  0.2500000000000000  0.4063819400000000   0.2632383400000000  0.2500000000000000  0.9397059900000000   0.7367616600000000  0.7500000000000000  0.0602940100000000   0.7103534300000001  0.7500000000000000  0.9190029600000000   0.0349063400000000  0.2500000000000000  0.8803761400000000   0.4675876100000000  0.2500000000000000  0.8564373700000000   0.2034176100000000  0.9291493600000000  0.6827586900000000   0.2034176100000000  0.5708506400000000  0.6827586900000000   0.5978813400000000  0.7500000000000000  0.5892012400000000   0.8032256900000000  0.2500000000000000  0.5671062499999999   0.1967743100000000  0.7500000000000000  0.4328937500000000   0.4021186600000000  0.2500000000000000  0.4107987600000000   0.7965823900000000  0.4291493600000000  0.3172413100000000   0.7965823900000000  0.0708506400000000  0.3172413100000000   0.5324123900000000  0.7500000000000000  0.1435626300000000   0.9650936600000000  0.7500000000000000  0.1196238600000000   0.2896465700000000  0.2500000000000000  0.0809970400000000vasp-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