# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1097047f-872a-4dea-aae3-8dde0941bab5/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 CaZr(PO4)2 / Pnma (62) / materials id 554495](https://mdr.nims.go.jp/datasets/681eafa6-4b87-4f17-a5b6-82ca33234cd5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 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>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 Zr P O   1.0     6.2301703100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7098159300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.6380361200000007 Ca Zr P O   4   4   8  32Direct   0.5565939700000000  0.7500000000000000  0.6509547600000001   0.0565939700000000  0.7500000000000000  0.8490452400000000   0.9434060300000000  0.2500000000000000  0.1509547600000000   0.4434060300000000  0.2500000000000000  0.3490452400000000   0.1784839400000000  0.7500000000000000  0.3909008000000000   0.8215160600000000  0.2500000000000000  0.6090992000000000   0.6784839400000000  0.7500000000000000  0.1090992000000000   0.3215160600000000  0.2500000000000000  0.8909008000000000   0.1336161900000000  0.7500000000000000  0.1480061400000000   0.8663838100000000  0.2500000000000000  0.8519938600000000   0.0439077800000000  0.7500000000000000  0.6158528800000000   0.3663838100000000  0.2500000000000000  0.6480061400000000   0.5439077800000001  0.7500000000000000  0.8841471200000000   0.6336161900000000  0.7500000000000000  0.3519938600000000   0.9560922200000000  0.2500000000000000  0.3841471200000000   0.4560922200000000  0.2500000000000000  0.1158528800000000   0.3897628400000000  0.9316117900000001  0.8864332500000001   0.8452547500000001  0.7500000000000000  0.4034161300000000   0.3452547500000000  0.7500000000000000  0.0965838700000000   0.8897628399999999  0.9316117900000001  0.6135667499999999   0.6102371600000001  0.0683882100000000  0.1135667500000000   0.3897628400000000  0.5683882099999999  0.8864332500000001   0.1722740200000000  0.7500000000000000  0.2514719100000000   0.1102371600000000  0.0683882100000000  0.3864332500000000   0.5154126299999999  0.0754302000000000  0.6197209400000000   0.8897628399999999  0.5683882099999999  0.6135667499999999   0.1547452500000000  0.2500000000000000  0.5965838700000000   0.1982961600000000  0.7500000000000000  0.5323348800000001   0.1862535400000000  0.7500000000000000  0.7014836799999999   0.6547452499999999  0.2500000000000000  0.9034161300000000   0.0154126300000000  0.4245698000000000  0.8802790600000000   0.6722740200000000  0.7500000000000000  0.2485280900000000   0.0154126300000000  0.0754302000000000  0.8802790600000000   0.8277259800000000  0.2500000000000000  0.7485280900000000   0.6982961599999999  0.7500000000000000  0.9676651200000000   0.8017038400000001  0.2500000000000000  0.4676651200000000   0.9845873700000000  0.5754302000000000  0.1197209400000000   0.4845873700000000  0.5754302000000000  0.3802790600000000   0.5154126299999999  0.4245698000000000  0.6197209400000000   0.3137464600000000  0.2500000000000000  0.2014836800000000   0.6862535400000001  0.7500000000000000  0.7985163200000001   0.9845873700000000  0.9245698000000000  0.1197209400000000   0.3277259800000000  0.2500000000000000  0.7514719100000000   0.6102371600000001  0.4316117900000000  0.1135667500000000   0.4845873700000000  0.9245698000000000  0.3802790600000000   0.8137464599999999  0.2500000000000000  0.2985163200000000   0.3017038400000000  0.2500000000000000  0.0323348800000000   0.1102371600000000  0.4316117900000000  0.3864332500000000vasp-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     3     3     1 0.000 0.000 0.000