# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5583cdfb-3a82-4431-9ae1-bb99d901463a/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 Ca3Zr2O7 / Cmcm (63) / materials id 756052](https://mdr.nims.go.jp/datasets/170ba8d3-996c-42e2-977e-3b52c7962b14)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <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>  56</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 O   1.0    19.7338549000000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7284733200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7153979699999997 Ca Zr O  12   8  28Direct   0.6923512000000001  0.2440798600000000  0.7500000000000000   0.6923512000000001  0.7559201400000000  0.2500000000000000   0.0000000000000000  0.7205346699999999  0.7500000000000000   0.0000000000000000  0.2794653300000000  0.2500000000000000   0.8076487999999999  0.7440798600000000  0.7500000000000000   0.8076487999999999  0.2559201400000000  0.2500000000000000   0.1923512000000000  0.7440798600000000  0.7500000000000000   0.1923512000000000  0.2559201400000000  0.2500000000000000   0.5000000000000000  0.2205346700000000  0.7500000000000000   0.5000000000000000  0.7794653300000001  0.2500000000000000   0.3076488000000000  0.2440798600000000  0.7500000000000000   0.3076488000000000  0.7559201400000000  0.2500000000000000   0.6014630500000000  0.2551217500000000  0.2500000000000000   0.6014630500000000  0.7448782500000000  0.7500000000000000   0.8985369500000000  0.2448782500000000  0.7500000000000000   0.8985369500000000  0.7551217500000000  0.2500000000000000   0.1014630500000000  0.7551217500000000  0.2500000000000000   0.1014630500000000  0.2448782500000000  0.7500000000000000   0.3985369500000000  0.7448782500000000  0.7500000000000000   0.3985369500000000  0.2551217500000000  0.2500000000000000   0.8719770099999999  0.0000000000000000  0.5000000000000000   0.8719770099999999  0.0000000000000000  0.0000000000000000   0.7010669100000000  0.1454229400000000  0.2500000000000000   0.7010669100000000  0.8545770600000000  0.7500000000000000   0.5758947999999999  0.0000000000000000  0.5000000000000000   0.5758947999999999  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.8726363100000000  0.2500000000000000   0.0000000000000000  0.1273636900000000  0.7500000000000000   0.9241052000000000  0.5000000000000000  0.0000000000000000   0.9241052000000000  0.5000000000000000  0.5000000000000000   0.7989330900000000  0.3545770600000000  0.7500000000000000   0.7989330900000000  0.6454229400000000  0.2500000000000000   0.6280229900000001  0.5000000000000000  0.0000000000000000   0.6280229900000001  0.5000000000000000  0.5000000000000000   0.3719770100000000  0.5000000000000000  0.5000000000000000   0.3719770100000000  0.5000000000000000  0.0000000000000000   0.2010669100000000  0.6454229400000000  0.2500000000000000   0.2010669100000000  0.3545770600000000  0.7500000000000000   0.0758948000000000  0.5000000000000000  0.5000000000000000   0.0758948000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.3726363100000000  0.2500000000000000   0.5000000000000000  0.6273636899999999  0.7500000000000000   0.4241052000000000  0.0000000000000000  0.0000000000000000   0.4241052000000000  0.0000000000000000  0.5000000000000000   0.2989330900000000  0.8545770600000000  0.7500000000000000   0.2989330900000000  0.1454229400000000  0.2500000000000000   0.1280229900000000  0.0000000000000000  0.0000000000000000   0.1280229900000000  0.0000000000000000  0.5000000000000000vasp-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     1     3     3 0.000 0.000 0.000