# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ce4f3ac-8c28-4f7d-9cd6-7fcce0ff1bfa/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 Zr2P2O9 / C2/m (12) / materials id 560358](https://mdr.nims.go.jp/datasets/40d5a7ee-3bb2-49c1-8617-1f82f3bc131c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>  72</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 Zr P O   1.0    13.8139591799999994    0.0000000000000000   -0.0341635300000000     0.0000000000000000    6.6153242800000003    0.0000000000000000    -6.7699746000000003    0.0000000000000000    7.6120034099999998 Zr P O   8   8  36Direct   0.4428742800000000  0.5000000000000000  0.5962656399999999   0.5571257199999999  0.5000000000000000  0.4037343600000000   0.3159862400000000  0.0000000000000000  0.8638596800000000   0.6840137600000000  0.0000000000000000  0.1361403200000000   0.9428742800000000  0.0000000000000000  0.5962656399999999   0.0571257200000000  0.0000000000000000  0.4037343600000000   0.8159862400000000  0.5000000000000000  0.8638596800000000   0.1840137600000000  0.5000000000000000  0.1361403200000000   0.4069726900000000  0.0000000000000000  0.6657723799999999   0.6703858200000000  0.5000000000000000  0.0399965700000000   0.5930273100000000  0.0000000000000000  0.3342276200000000   0.3296141800000000  0.5000000000000000  0.9600034300000000   0.9069726900000000  0.5000000000000000  0.6657723799999999   0.1703858200000000  0.0000000000000000  0.0399965700000000   0.0930273100000000  0.5000000000000000  0.3342276200000000   0.8296141800000000  0.0000000000000000  0.9600034300000000   0.6851083800000000  0.6900593699999999  0.1389082900000000   0.5711501900000000  0.8106272500000000  0.3955370200000000   0.5154870000000000  0.0000000000000000  0.1322430500000000   0.4288498100000000  0.1893727500000000  0.6044629800000000   0.6851083800000000  0.3099406300000000  0.1389082900000000   0.3148916200000000  0.3099406300000000  0.8610917100000000   0.2667911400000000  0.0000000000000000  0.5992275200000000   0.7332088600000000  0.0000000000000000  0.4007724800000000   0.4845130000000000  0.0000000000000000  0.8677569500000000   0.7266551100000000  0.0000000000000000  0.9771647500000000   0.5335920000000001  0.5000000000000000  0.8545637400000000   0.4664080000000000  0.5000000000000000  0.1454362600000000   0.8862218400000000  0.0000000000000000  0.3440034300000000   0.3148916200000000  0.6900593699999999  0.8610917100000000   0.4288498100000000  0.8106272500000000  0.6044629800000000   0.2733448900000000  0.0000000000000000  0.0228352500000000   0.5711501900000000  0.1893727500000000  0.3955370200000000   0.1137781600000000  0.0000000000000000  0.6559965700000000   0.1851083800000000  0.1900593700000000  0.1389082900000000   0.0711501900000000  0.3106272500000000  0.3955370200000000   0.0154870000000000  0.5000000000000000  0.1322430500000000   0.9288498100000000  0.6893727500000000  0.6044629800000000   0.1851083800000000  0.8099406300000001  0.1389082900000000   0.8148916200000000  0.8099406300000001  0.8610917100000000   0.7667911400000000  0.5000000000000000  0.5992275200000000   0.2332088600000000  0.5000000000000000  0.4007724800000000   0.9845130000000000  0.5000000000000000  0.8677569500000000   0.2266551100000000  0.5000000000000000  0.9771647500000000   0.0335920000000000  0.0000000000000000  0.8545637400000000   0.9664080000000000  0.0000000000000000  0.1454362600000000   0.3862218400000000  0.5000000000000000  0.3440034300000000   0.8148916200000000  0.1900593700000000  0.8610917100000000   0.9288498100000000  0.3106272500000000  0.6044629800000000   0.7733448900000000  0.5000000000000000  0.0228352500000000   0.0711501900000000  0.6893727500000000  0.3955370200000000   0.6137781600000001  0.5000000000000000  0.6559965700000000vasp-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     3     3 0.000 0.000 0.000