# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9651bf9f-7770-40a1-9700-d17ea6cf9dcb/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 Rb6Te2O9 / C2/c (15) / materials id 31039](https://mdr.nims.go.jp/datasets/b64375bf-8e41-4e8a-bf0a-21b6a9c5510e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 O Rb Te   1.0    12.1192365700000000    0.0000000000000000    0.0118485900000000     0.0000000000000000   12.7330833699999992    0.0000000000000000    -6.0392277400000003    0.0000000000000000    9.2467544600000000 O Rb Te  36  24   8Direct   0.1381767900000000  0.7689670399999999  0.2868430200000000   0.8618232100000001  0.7689670399999999  0.2131569800000000   0.8618232100000001  0.2310329600000000  0.7131569799999999   0.1381767900000000  0.2310329600000000  0.7868430200000001   0.0495911500000000  0.0635292100000000  0.9084750500000001   0.9504088500000000  0.0635292100000000  0.5915249499999999   0.9504088500000000  0.9364707900000000  0.0915249500000000   0.0495911500000000  0.9364707900000000  0.4084750500000000   0.8743894999999999  0.4577584300000000  0.2570435900000000   0.1256105000000000  0.4577584300000000  0.2429564100000000   0.1256105000000000  0.5422415700000001  0.7429564100000000   0.8743894999999999  0.5422415700000001  0.7570435900000000   0.1095929300000000  0.3712100300000000  0.4595852900000000   0.8904070700000000  0.3712100300000000  0.0404147100000000   0.8904070700000000  0.6287899699999999  0.5404147100000001   0.1095929300000000  0.6287899699999999  0.9595852900000000   0.0000000000000000  0.7756548100000000  0.7500000000000000   0.0000000000000000  0.2243451900000000  0.2500000000000000   0.6381767899999999  0.2689670400000000  0.2868430200000000   0.3618232100000000  0.2689670400000000  0.2131569800000000   0.3618232100000000  0.7310329600000001  0.7131569799999999   0.6381767899999999  0.7310329600000001  0.7868430200000001   0.5495911499999999  0.5635292100000000  0.9084750500000001   0.4504088500000000  0.5635292100000000  0.5915249499999999   0.4504088500000000  0.4364707900000000  0.0915249500000000   0.5495911499999999  0.4364707900000000  0.4084750500000000   0.3743895000000000  0.9577584300000000  0.2570435900000000   0.6256105000000001  0.9577584300000000  0.2429564100000000   0.6256105000000001  0.0422415700000000  0.7429564100000000   0.3743895000000000  0.0422415700000000  0.7570435900000000   0.6095929300000000  0.8712100300000000  0.4595852900000000   0.3904070700000000  0.8712100300000000  0.0404147100000000   0.3904070700000000  0.1287899700000000  0.5404147100000001   0.6095929300000000  0.1287899700000000  0.9595852900000000   0.5000000000000000  0.2756548100000000  0.7500000000000000   0.5000000000000000  0.7243451900000000  0.2500000000000000   0.9038731500000000  0.5994185200000000  0.0255679200000000   0.0961268500000000  0.5994185200000000  0.4744320800000000   0.0961268500000000  0.4005814800000000  0.9744320800000000   0.9038731500000000  0.4005814800000000  0.5255679200000001   0.6478364200000000  0.3527577400000000  0.0299954200000000   0.3521635800000000  0.3527577400000000  0.4700045800000000   0.3521635800000000  0.6472422600000001  0.9700045800000000   0.6478364200000000  0.6472422600000001  0.5299954200000000   0.2915717600000000  0.6122146500000001  0.2634528000000000   0.7084282399999999  0.6122146500000001  0.2365472000000000   0.7084282399999999  0.3877853500000000  0.7365472000000000   0.2915717600000000  0.3877853500000000  0.7634528000000000   0.4038731500000000  0.0994185200000000  0.0255679200000000   0.5961268500000000  0.0994185200000000  0.4744320800000000   0.5961268500000000  0.9005814800000000  0.9744320800000000   0.4038731500000000  0.9005814800000000  0.5255679200000001   0.1478364200000000  0.8527577399999999  0.0299954200000000   0.8521635800000000  0.8527577399999999  0.4700045800000000   0.8521635800000000  0.1472422600000000  0.9700045800000000   0.1478364200000000  0.1472422600000000  0.5299954200000000   0.7915717600000001  0.1122146500000000  0.2634528000000000   0.2084282400000000  0.1122146500000000  0.2365472000000000   0.2084282400000000  0.8877853500000000  0.7365472000000000   0.7915717600000001  0.8877853500000000  0.7634528000000000   0.0000000000000000  0.6260932500000000  0.7500000000000000   0.0000000000000000  0.3739067500000000  0.2500000000000000   0.0000000000000000  0.8537380200000000  0.2500000000000000   0.0000000000000000  0.1462619800000000  0.7500000000000000   0.5000000000000000  0.1260932500000000  0.7500000000000000   0.5000000000000000  0.8739067500000000  0.2500000000000000   0.5000000000000000  0.3537380200000000  0.2500000000000000   0.5000000000000000  0.6462619800000000  0.7500000000000000vasp-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