# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/325ad994-966f-4f24-94ea-441d91f424c3/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 Ca10P6O25 / P-6 (174) / materials id 29760](https://mdr.nims.go.jp/datasets/b5097bbe-7f82-4551-aa7e-0c8e7cbf211f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  50</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  20</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 P Ca   1.0     9.4392473999999993    0.0000000100000000    0.0000000000000000    -4.7196237200000004    8.1746280299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8104543499999997 O P Ca  25   6  10Direct   0.5201820200000000  0.6758311000000000  0.0000000000000000   0.3241689000000000  0.8443509200000000  0.0000000000000000   0.1556490800000000  0.4798179800000000  0.0000000000000000   0.4983894700000000  0.3438787400000000  0.5000000000000000   0.6561212599999999  0.1545107300000000  0.5000000000000000   0.8454892700000000  0.5016105300000000  0.5000000000000000   0.5499042199999999  0.4228610900000000  0.0000000000000000   0.5771389099999999  0.1270431300000000  0.0000000000000000   0.8729568700000000  0.4500957800000000  0.0000000000000000   0.4752705200000000  0.6029092000000000  0.5000000000000000   0.3970908000000000  0.8723613100000001  0.5000000000000000   0.1276386900000000  0.5247294800000000  0.5000000000000000   0.7592890999999999  0.6746412500000001  0.1803168400000000   0.3253587500000000  0.0846478500000000  0.8196831600000000   0.9153521500000000  0.2407109000000000  0.8196831600000000   0.9153521500000000  0.2407109000000000  0.1803168400000000   0.3253587500000000  0.0846478500000000  0.1803168400000000   0.7592890999999999  0.6746412500000001  0.8196831600000000   0.2708105000000000  0.3573172300000000  0.3152926400000000   0.6426827700000000  0.9134932700000000  0.6847073600000000   0.0865067300000000  0.7291894999999999  0.6847073600000000   0.0865067300000000  0.7291894999999999  0.3152926400000000   0.6426827700000000  0.9134932700000000  0.3152926400000000   0.2708105000000000  0.3573172300000000  0.6847073600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3856940700000000  0.0302216300000000  0.0000000000000000   0.9697783700000000  0.3554724400000000  0.0000000000000000   0.3813487200000000  0.4132431200000000  0.5000000000000000   0.5867568800000000  0.9681056099999999  0.5000000000000000   0.0318943900000000  0.6186512800000000  0.5000000000000000   0.6445275600000000  0.6143059300000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.2529401100000000   0.6666666700000000  0.3333333300000000  0.2557210600000000   0.3333333300000000  0.6666666700000000  0.7470598900000001   0.0061013200000000  0.7274024100000001  0.0000000000000000   0.2725975900000000  0.2786989100000000  0.0000000000000000   0.7213010900000000  0.9938986800000000  0.0000000000000000   0.0065352200000000  0.2302103300000000  0.5000000000000000   0.7697896700000000  0.7763248800000000  0.5000000000000000   0.2236751200000000  0.9934647800000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.7442789400000001vasp-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     3 0.000 0.000 0.000