# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0fbb9e2-8749-473f-aa26-649ba4d20c92/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 CaPH5O6 / Cc (9) / materials id 24389](https://mdr.nims.go.jp/datasets/a294d6e7-b9f6-486d-b653-b1c79d0abe42)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>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 H O P Ca   1.0     6.3166038100000002    0.0000000000000000   -0.0304258600000000     0.0000000000000000   14.8633309300000001    0.0000000000000000    -2.8654144000000001    0.0000000000000000    5.0378891399999999 H O P Ca  20  24   4   4Direct   0.9056649800000000  0.5663004899999999  0.1543695200000000   0.4056649800000000  0.9336995100000000  0.6543695199999999   0.2358481700000000  0.9846290500000000  0.9938899300000000   0.7358481700000000  0.5153709500000000  0.4938899300000000   0.2383736300000000  0.5055032900000000  0.3899041300000000   0.7383736300000000  0.9944967100000000  0.8899041300000000   0.7037369400000000  0.6748961099999999  0.3541720900000000   0.2037369400000000  0.8251038900000001  0.8541720900000001   0.2468205600000000  0.5869267200000000  0.2114521600000000   0.7468205600000000  0.9130732800000000  0.7114521600000000   0.4056649800000000  0.0663004900000000  0.1543695200000000   0.9056649800000000  0.4336995100000000  0.6543695199999999   0.7358481700000000  0.4846290500000000  0.9938899300000000   0.2358481700000000  0.0153709500000000  0.4938899300000000   0.7383736300000000  0.0055032900000000  0.3899041300000000   0.2383736300000000  0.4944967100000000  0.8899041300000000   0.2037369400000000  0.1748961100000000  0.3541720900000000   0.7037369400000000  0.3251038900000000  0.8541720900000001   0.7468205600000000  0.0869267200000000  0.2114521600000000   0.2468205600000000  0.4130732800000000  0.7114521600000000   0.2089537000000000  0.6052029100000000  0.9071420600000000   0.1143053700000000  0.7494019199999999  0.6537106100000001   0.7389218900000001  0.9269875000000000  0.8773141600000000   0.2389218900000000  0.5730124999999999  0.3773141600000000   0.2379917200000000  0.9488850300000000  0.5099323300000000   0.7379917200000000  0.5511149700000000  0.0099323300000000   0.9180050800000000  0.7192823699999999  0.9384832400000001   0.4180050800000000  0.7807176300000001  0.4384832400000000   0.7791313000000000  0.6319182700000000  0.5189237799999999   0.2791313000000000  0.8680817300000000  0.0189237800000000   0.6143053700000001  0.7505980800000001  0.1537106100000000   0.7089537000000000  0.8947970900000000  0.4071420600000000   0.7089537000000000  0.1052029100000000  0.9071420600000000   0.6143053700000001  0.2494019200000000  0.6537106100000001   0.2389218900000000  0.4269875000000000  0.8773141600000000   0.7389218900000001  0.0730125000000000  0.3773141600000000   0.7379917200000000  0.4488850300000000  0.5099323300000000   0.2379917200000000  0.0511149700000000  0.0099323300000000   0.4180050800000000  0.2192823700000000  0.9384832400000001   0.9180050800000000  0.2807176300000000  0.4384832400000000   0.2791313000000000  0.1319182700000000  0.5189237799999999   0.7791313000000000  0.3680817300000000  0.0189237800000000   0.1143053700000000  0.2505980800000000  0.1537106100000000   0.2089537000000000  0.3947970900000000  0.4071420600000000   0.0120075400000000  0.6773299200000000  0.7667908900000000   0.5120075399999999  0.8226700800000000  0.2667908900000000   0.5120075399999999  0.1773299200000000  0.7667908900000000   0.0120075400000000  0.3226700800000000  0.2667908900000000   0.4956391800000000  0.6690479200000000  0.7510150900000000   0.9956391800000000  0.8309520800000000  0.2510150900000000   0.9956391800000000  0.1690479200000000  0.7510150900000000   0.4956391800000000  0.3309520800000000  0.2510150900000000vasp-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     1     4 0.000 0.000 0.000