# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/160699f4-7201-4d75-8898-d016b3e79662/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 Rb2Zr(IO3)6 / R-3 (148) / materials id 560365](https://mdr.nims.go.jp/datasets/b3506a60-6165-4d89-84ab-8fc13ecb5d7b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   3</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  18</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  54</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 Rb Zr I O   1.0    11.5719915400000009   -0.0000000400000000    0.0000000000000000    -5.7859957399999997   10.0216386600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4248374399999992 Rb Zr I O   6   3  18  54Direct   0.6666666700000000  0.3333333300000000  0.1671871200000000   0.6666666700000000  0.3333333300000000  0.4994795400000000   0.3333333300000000  0.6666666700000000  0.5005204599999999   0.3333333300000000  0.6666666700000000  0.8328128800000000   0.0000000000000000  0.0000000000000000  0.8338537900000000   0.0000000000000000  0.0000000000000000  0.1661462100000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3468789200000000  0.0599604600000000  0.9490693700000000   0.3932938000000000  0.3797482100000000  0.7175973000000000   0.9400395400000000  0.2869184500000000  0.9490693700000000   0.7130815500000001  0.6531210800000000  0.9490693700000000   0.9864544200000001  0.6067062000000000  0.7175973000000000   0.6202517900000000  0.0135455800000000  0.7175973000000000   0.0135455800000000  0.3932938000000000  0.2824027000000000   0.0599604600000000  0.7130815500000001  0.0509306300000000   0.6067062000000000  0.6202517900000000  0.2824027000000000   0.3797482100000000  0.9864544200000001  0.2824027000000000   0.6531210800000000  0.9400395400000000  0.0509306300000000   0.2869184500000000  0.3468789200000000  0.0509306300000000   0.6802122500000001  0.7266271300000000  0.6157360400000000   0.7266271300000000  0.0464148800000000  0.3842639600000000   0.2733728700000000  0.9535851200000000  0.6157360400000000   0.0464148800000000  0.3197877500000000  0.6157360400000000   0.3197877500000000  0.2733728700000000  0.3842639600000000   0.9535851200000000  0.6802122500000001  0.3842639600000000   0.4190179400000000  0.4600240000000000  0.8610493400000000   0.5399760000000000  0.9589939200000001  0.8610493400000000   0.2923272600000000  0.0856846000000000  0.8056173300000000   0.4742098700000000  0.9296690300000000  0.6236955399999999   0.5552640799999999  0.3803988500000000  0.7215841900000000   0.0703309700000000  0.5445408500000000  0.6236955399999999   0.0410060800000000  0.5809820600000000  0.8610493400000000   0.2630023600000000  0.1221258200000000  0.0429711300000000   0.7780692499999999  0.2862678100000000  0.9450824799999999   0.6196011500000000  0.1748652300000000  0.7215841900000000   0.9143154000000000  0.2066426600000000  0.8056173300000000   0.7137321900000000  0.4918014300000000  0.9450824799999999   0.7933573400000000  0.7076727400000000  0.8056173300000000   0.4554591500000000  0.5257901300000001  0.6236955399999999   0.8778741800000001  0.1408765300000000  0.0429711300000000   0.8251347700000000  0.4447359200000000  0.7215841900000000   0.8591234700000000  0.7369976400000000  0.0429711300000000   0.5081985700000000  0.2219307500000000  0.9450824799999999   0.0856846000000000  0.7933573400000000  0.1943826700000000   0.2066426600000000  0.2923272600000000  0.1943826700000000   0.9589939200000001  0.4190179400000000  0.1389506600000000   0.1408765300000000  0.2630023600000000  0.9570288700000000   0.2219307500000000  0.7137321900000000  0.0549175200000000   0.7369976400000000  0.8778741800000001  0.9570288700000000   0.7076727400000000  0.9143154000000000  0.1943826700000000   0.9296690300000000  0.4554591500000000  0.3763044600000000   0.4447359200000000  0.6196011500000000  0.2784158100000000   0.2862678100000000  0.5081985700000000  0.0549175200000000   0.5809820600000000  0.5399760000000000  0.1389506600000000   0.3803988500000000  0.8251347700000000  0.2784158100000000   0.4600240000000000  0.0410060800000000  0.1389506600000000   0.1221258200000000  0.8591234700000000  0.9570288700000000   0.5445408500000000  0.4742098700000000  0.3763044600000000   0.4918014300000000  0.7780692499999999  0.0549175200000000   0.5257901300000001  0.0703309700000000  0.3763044600000000   0.1748652300000000  0.5552640799999999  0.2784158100000000   0.7523512700000000  0.1266906700000000  0.5277160100000000   0.8733093300000000  0.6256605900000001  0.5277160100000000   0.6256605900000001  0.7523512700000000  0.4722839900000000   0.8075432000000000  0.5963356900000000  0.2903622000000000   0.8885974100000000  0.0470655200000000  0.3882508600000000   0.4036643100000000  0.2112075200000000  0.2903622000000000   0.3743394100000000  0.2476487300000000  0.5277160100000000   0.5963356900000000  0.7887924800000000  0.7096378000000000   0.1114025900000000  0.9529344800000000  0.6117491400000000   0.9529344800000000  0.8415319000000000  0.3882508600000000   0.2476487300000000  0.8733093300000000  0.4722839900000000   0.0470655200000000  0.1584681000000000  0.6117491400000000   0.1266906700000000  0.3743394100000000  0.4722839900000000   0.7887924800000000  0.1924568000000000  0.2903622000000000   0.2112075200000000  0.8075432000000000  0.7096378000000000   0.1584681000000000  0.1114025900000000  0.3882508600000000   0.1924568000000000  0.4036643100000000  0.7096378000000000   0.8415319000000000  0.8885974100000000  0.6117491400000000vasp-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     2     2 0.000 0.000 0.000