# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba8d13d8-65e0-4ee7-a975-1655b6e1b569/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 CaP4O11 / Cmce (64) / materials id 559985](https://mdr.nims.go.jp/datasets/11ceefe1-7f3a-4dfa-a224-7157e6a044d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  88</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/POSCAR-unitcell Ca P O   1.0    12.7211295100000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1570433900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7667295900000006 Ca P O   8  32  88Direct   0.0000000000000000  0.7333908000000000  0.4710471000000000   0.0000000000000000  0.7666092000000000  0.9710471000000001   0.0000000000000000  0.2333908000000000  0.0289529000000000   0.0000000000000000  0.2666092000000000  0.5289528999999999   0.5000000000000000  0.2333908000000000  0.4710471000000000   0.5000000000000000  0.2666092000000000  0.9710471000000001   0.5000000000000000  0.7333908000000000  0.0289529000000000   0.5000000000000000  0.7666092000000000  0.5289528999999999   0.0000000000000000  0.4039681400000000  0.7878980700000000   0.8220930800000000  0.5000000000000000  0.5000000000000000   0.1737338400000000  0.4379627700000000  0.1617718000000000   0.6737338399999999  0.4379627700000000  0.3382282000000000   0.1737338400000000  0.5620372300000001  0.8382282000000000   0.8262661600000000  0.5620372300000001  0.8382282000000000   0.1779069200000000  0.5000000000000000  0.5000000000000000   0.8262661600000000  0.4379627700000000  0.1617718000000000   0.0000000000000000  0.5960318600000001  0.2121019300000000   0.3262661600000000  0.4379627700000000  0.3382282000000000   0.6737338399999999  0.5620372300000001  0.6617718000000000   0.3220930800000000  0.5000000000000000  0.0000000000000000   0.3262661600000000  0.5620372300000001  0.6617718000000000   0.0000000000000000  0.9039681400000000  0.7121019300000000   0.6779069200000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0960318600000000  0.2878980700000000   0.5000000000000000  0.9039681400000000  0.7878980700000000   0.3220930800000000  0.0000000000000000  0.5000000000000000   0.6737338399999999  0.9379627699999999  0.1617718000000000   0.1737338400000000  0.9379627699999999  0.3382282000000000   0.6737338399999999  0.0620372300000000  0.8382282000000000   0.3262661600000000  0.0620372300000000  0.8382282000000000   0.6779069200000001  0.0000000000000000  0.5000000000000000   0.3262661600000000  0.9379627699999999  0.1617718000000000   0.5000000000000000  0.0960318600000000  0.2121019300000000   0.8262661600000000  0.9379627699999999  0.3382282000000000   0.1737338400000000  0.0620372300000000  0.6617718000000000   0.8220930800000000  0.0000000000000000  0.0000000000000000   0.8262661600000000  0.0620372300000000  0.6617718000000000   0.5000000000000000  0.4039681400000000  0.7121019300000000   0.1779069200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5960318600000001  0.2878980700000000   0.6239077500000000  0.3943230800000000  0.0209483700000000   0.6239077500000000  0.6056769200000001  0.9790516300000000   0.1265112400000000  0.3488743200000000  0.1008178600000000   0.0981802400000000  0.4892257600000000  0.7705833900000000   0.7395740000000000  0.5241742000000000  0.4031677300000000   0.8734887600000000  0.6511256800000000  0.8991821400000000   0.0000000000000000  0.3625499600000000  0.8969445800000000   0.2500000000000000  0.6099148400000001  0.7500000000000000   0.1265112400000000  0.8488743200000000  0.3991821400000000   0.8760922500000000  0.6056769200000001  0.5209483699999999   0.2395740000000000  0.5241742000000000  0.0968322700000000   0.0000000000000000  0.1374500400000000  0.3969445800000000   0.0000000000000000  0.8625499599999999  0.6030554200000000   0.1239077500000000  0.3943230800000000  0.4790516300000000   0.1239077500000000  0.6056769200000001  0.5209483699999999   0.0000000000000000  0.8321354700000000  0.8049545700000000   0.7500000000000000  0.3900851600000000  0.2500000000000000   0.0000000000000000  0.6374500400000001  0.1030554200000000   0.9018197600000000  0.5107742399999999  0.2294166100000000   0.9018197600000000  0.4892257600000000  0.7705833900000000   0.5981802400000000  0.5107742399999999  0.2705833900000000   0.0000000000000000  0.3321354700000000  0.6950454300000000   0.8734887600000000  0.8488743200000000  0.3991821400000000   0.0000000000000000  0.1678645300000000  0.1950454300000000   0.7604260000000000  0.4758258000000000  0.9031677300000001   0.8734887600000000  0.1511256800000000  0.6008178600000000   0.7604260000000000  0.5241742000000000  0.0968322700000000   0.7395740000000000  0.4758258000000000  0.5968322699999999   0.0000000000000000  0.6678645300000000  0.3049545700000000   0.3760922500000000  0.3943230800000000  0.0209483700000000   0.2604260000000000  0.4758258000000000  0.5968322699999999   0.2500000000000000  0.3900851600000000  0.2500000000000000   0.4018197600000000  0.5107742399999999  0.2705833900000000   0.1265112400000000  0.6511256800000000  0.8991821400000000   0.3760922500000000  0.6056769200000001  0.9790516300000000   0.2604260000000000  0.5241742000000000  0.4031677300000000   0.7500000000000000  0.6099148400000001  0.7500000000000000   0.8760922500000000  0.3943230800000000  0.4790516300000000   0.8734887600000000  0.3488743200000000  0.1008178600000000   0.2395740000000000  0.4758258000000000  0.9031677300000001   0.1265112400000000  0.1511256800000000  0.6008178600000000   0.0981802400000000  0.5107742399999999  0.2294166100000000   0.4018197600000000  0.4892257600000000  0.7294166100000000   0.5981802400000000  0.4892257600000000  0.7294166100000000   0.1239077500000000  0.8943230800000000  0.0209483700000000   0.1239077500000000  0.1056769200000000  0.9790516300000000   0.6265112400000000  0.8488743200000000  0.1008178600000000   0.5981802400000000  0.9892257600000000  0.7705833900000000   0.2395740000000000  0.0241742000000000  0.4031677300000000   0.3734887600000000  0.1511256800000000  0.8991821400000000   0.5000000000000000  0.8625499599999999  0.8969445800000000   0.7500000000000000  0.1099148400000000  0.7500000000000000   0.6265112400000000  0.3488743200000000  0.3991821400000000   0.3760922500000000  0.1056769200000000  0.5209483699999999   0.7395740000000000  0.0241742000000000  0.0968322700000000   0.5000000000000000  0.6374500400000001  0.3969445800000000   0.5000000000000000  0.3625499600000000  0.6030554200000000   0.6239077500000000  0.8943230800000000  0.4790516300000000   0.6239077500000000  0.1056769200000000  0.5209483699999999   0.5000000000000000  0.3321354700000000  0.8049545700000000   0.2500000000000000  0.8900851600000000  0.2500000000000000   0.5000000000000000  0.1374500400000000  0.1030554200000000   0.4018197600000000  0.0107742400000000  0.2294166100000000   0.4018197600000000  0.9892257600000000  0.7705833900000000   0.0981802400000000  0.0107742400000000  0.2705833900000000   0.5000000000000000  0.8321354700000000  0.6950454300000000   0.3734887600000000  0.3488743200000000  0.3991821400000000   0.5000000000000000  0.6678645300000000  0.1950454300000000   0.2604260000000000  0.9758258000000000  0.9031677300000001   0.3734887600000000  0.6511256800000000  0.6008178600000000   0.2604260000000000  0.0241742000000000  0.0968322700000000   0.2395740000000000  0.9758258000000000  0.5968322699999999   0.5000000000000000  0.1678645300000000  0.3049545700000000   0.8760922500000000  0.8943230800000000  0.0209483700000000   0.7604260000000000  0.9758258000000000  0.5968322699999999   0.7500000000000000  0.8900851600000000  0.2500000000000000   0.9018197600000000  0.0107742400000000  0.2705833900000000   0.6265112400000000  0.1511256800000000  0.8991821400000000   0.8760922500000000  0.1056769200000000  0.9790516300000000   0.7604260000000000  0.0241742000000000  0.4031677300000000   0.2500000000000000  0.1099148400000000  0.7500000000000000   0.3760922500000000  0.8943230800000000  0.4790516300000000   0.3734887600000000  0.8488743200000000  0.1008178600000000   0.7395740000000000  0.9758258000000000  0.9031677300000001   0.6265112400000000  0.6511256800000000  0.6008178600000000   0.5981802400000000  0.0107742400000000  0.2294166100000000   0.9018197600000000  0.9892257600000000  0.7294166100000000   0.0981802400000000  0.9892257600000000  0.7294166100000000vasp-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     2 0.000 0.000 0.000