# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0bbff483-9635-4d2c-9a7d-18cfd8d99e65/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 Zr6Nb2O17 / C2 (5) / materials id 766207](https://mdr.nims.go.jp/datasets/503d64ae-725d-4df7-bd5e-190ac969ce5b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  68</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 Nb O   1.0    41.3092933100000010    0.0000000000000000   -0.0311794500000000     0.0000000000000000    5.2281017900000002    0.0000000000000000    -0.5303004800000000    0.0000000000000000    4.9527319600000004 Zr Nb O  24   8  68Direct   0.5000000000000000  0.7311107000000000  0.5000000000000000   0.5000000000000000  0.2354537100000000  0.0000000000000000   0.4351417100000000  0.6152198700000000  0.9598832000000000   0.3721791800000000  0.0502535500000000  0.8929655600000000   0.3726975100000000  0.5457000200000000  0.3687441800000000   0.3095023100000000  0.1241986500000000  0.3051790700000000   0.2511199700000000  0.0437171900000000  0.7620900700000000   0.2488800300000000  0.5437171900000000  0.2379099300000000   0.1904976900000000  0.6241986500000001  0.6948209300000000   0.1273024900000000  0.0457000200000000  0.6312558200000000   0.1278208200000000  0.5502535500000000  0.1070344400000000   0.0648582900000000  0.1152198700000000  0.0401168000000000   0.0000000000000000  0.2311107000000000  0.5000000000000000   0.0000000000000000  0.7354537100000000  0.0000000000000000   0.9351417100000000  0.1152198700000000  0.9598832000000000   0.8721791800000001  0.5502535500000000  0.8929655600000000   0.8726975100000001  0.0457000200000000  0.3687441800000000   0.8095023100000001  0.6241986500000001  0.3051790700000000   0.7511199700000000  0.5437171900000000  0.7620900700000000   0.7488800300000000  0.0437171900000000  0.2379099300000000   0.6904976899999999  0.1241986500000000  0.6948209300000000   0.6273024899999999  0.5457000200000000  0.6312558200000000   0.6278208199999999  0.0502535500000000  0.1070344400000000   0.5648582900000000  0.6152198700000000  0.0401168000000000   0.4346193700000000  0.1123443200000000  0.4174717100000000   0.3117286000000000  0.6207239500000000  0.8435169300000001   0.1882714000000000  0.1207239500000000  0.1564830700000000   0.0653806300000000  0.6123443200000001  0.5825282899999999   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0.4873365900000000  0.4850947800000000   0.3028008100000000  0.9616712100000000  0.6712249299999999   0.2807730100000000  0.8207212400000000  0.0832373400000000   0.2817962400000000  0.3426112400000000  0.9776270700000000   0.2445522700000000  0.6789513100000000  0.6119718400000000   0.2554477300000000  0.1789513100000000  0.3880281600000000   0.2192269900000000  0.3207212400000000  0.9167626600000000   0.2182037600000000  0.8426112400000000  0.0223729300000000   0.1967518600000000  0.9873365900000000  0.5149052200000002   0.1971991900000000  0.4616712100000000  0.3287750700000000   0.1583130400000000  0.8509730100000000  0.9459157500000001   0.1584209200000000  0.3437405100000000  0.8501221000000000   0.1415849100000000  0.1943826200000000  0.2847992900000000   0.1429583100000000  0.7007494200000000  0.4722425100000000   0.0955757900000000  0.8159290000000000  0.8882017600000001   0.0953137500000000  0.3290964600000000  0.7878614900000001   0.0846108200000000  0.4369177200000000  0.2792345700000000   0.0833163000000000  0.9257401700000000  0.4007282000000000   0.0351320100000000  0.8947939900000000  0.7494459400000000   0.0348321400000000  0.4051957600000000  0.8101061400000000   0.0258141000000000  0.5632031200000001  0.3344780400000000   0.0234908800000000  0.0592600500000000  0.2131726000000000   0.9741859000000000  0.5632031200000001  0.6655219600000000   0.9765091200000000  0.0592600500000000  0.7868274000000000   0.9648679900000000  0.8947939900000000  0.2505540600000000   0.9651678600000000  0.4051957600000000  0.1898938600000000   0.9166837000000000  0.9257401700000000  0.5992718000000000   0.9153891800000000  0.4369177200000000  0.7207654299999999   0.9044242100000000  0.8159290000000000  0.1117982400000000   0.9046862500000000  0.3290964600000000  0.2121385100000000   0.8584150900000000  0.1943826200000000  0.7152007100000000   0.8570416900000000  0.7007494200000000  0.5277574900000002   0.8416869600000000  0.8509730100000000  0.0540842500000000   0.8415790800000000  0.3437405100000000  0.1498779000000000   0.8032481400000000  0.9873365900000000  0.4850947800000000   0.8028008100000000  0.4616712100000000  0.6712249299999999   0.7807730100000000  0.3207212400000000  0.0832373400000000   0.7817962400000000  0.8426112400000000  0.9776270700000000   0.7445522700000000  0.1789513100000000  0.6119718400000000   0.7554477300000000  0.6789513100000000  0.3880281600000000   0.7192269900000000  0.8207212400000000  0.9167626600000000   0.7182037600000000  0.3426112400000000  0.0223729300000000   0.6967518600000000  0.4873365900000000  0.5149052200000002   0.6971991900000001  0.9616712100000000  0.3287750700000000   0.6583130400000000  0.3509730100000000  0.9459157500000001   0.6584209200000000  0.8437405099999999  0.8501221000000000   0.6415849100000000  0.6943826200000001  0.2847992900000000   0.6429583100000000  0.2007494200000000  0.4722425100000000   0.5955757900000000  0.3159290000000000  0.8882017600000001   0.5953137500000000  0.8290964600000000  0.7878614900000001   0.5846108200000000  0.9369177200000000  0.2792345700000000   0.5833163000000000  0.4257401700000000  0.4007282000000000   0.5351320100000000  0.3947939900000000  0.7494459400000000   0.5348321400000000  0.9051957600000000  0.8101061400000000   0.5258141000000001  0.0632031200000000  0.3344780400000000   0.5234908800000000  0.5592600500000000  0.2131726000000000vasp-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     4     4 0.000 0.000 0.000