# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7352c798-78c7-433e-9843-4bfa866ec35f/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 Cs(TeO3)2 / R-3m (166) / materials id 561786](https://mdr.nims.go.jp/datasets/1b5c4958-ea96-4816-9c84-608a5d65b7b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  36</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 Cs Te O   1.0     7.3584073900000000    0.0000000000000000    0.0000000000000000    -3.6792036900000000    6.3725677300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.2689543199999989 Cs Te O   6  12  36Direct   0.0000000000000000  0.0000000000000000  0.1237930600000000   0.6666666700000000  0.3333333300000000  0.2095402800000000   0.6666666700000000  0.3333333300000000  0.4571263900000000   0.3333333300000000  0.6666666700000000  0.5428736100000000   0.3333333300000000  0.6666666700000000  0.7904597200000000   0.0000000000000000  0.0000000000000000  0.8762069400000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7972276400000000  0.5944552800000000  0.0207495700000000   0.4666681700000000  0.9333363400000000  0.1035987700000000   0.8694390200000000  0.1305609800000000  0.3125837700000000   0.7972276400000000  0.2027723600000000  0.0207495700000000   0.0666636600000000  0.5333318300000001  0.1035987700000000   0.8694390200000000  0.7388780600000000  0.3125837700000000   0.4666681700000000  0.5333318300000001  0.1035987700000000   0.1999985000000000  0.8000015000000000  0.2297345700000000   0.2611219400000000  0.1305609800000000  0.3125837700000000   0.6000030100000000  0.8000015000000000  0.2297345700000000   0.1999985000000000  0.3999969900000000  0.2297345700000000   0.4055447200000000  0.2027723600000000  0.0207495700000000   0.4638943100000000  0.9277886100000000  0.3540829000000000   0.1333348300000000  0.2666696800000000  0.4369321000000000   0.5361056900000001  0.4638943100000000  0.6459171000000000   0.4638943100000000  0.5361056900000001  0.3540829000000000   0.7333303200000000  0.8666651700000000  0.4369321000000000   0.5361056900000001  0.0722113900000000  0.6459171000000000   0.1333348300000000  0.8666651700000000  0.4369321000000000   0.8666651700000000  0.1333348300000000  0.5630679000000001   0.9277886100000000  0.4638943100000000  0.6459171000000000   0.2666696800000000  0.1333348300000000  0.5630679000000001   0.8666651700000000  0.7333303200000000  0.5630679000000001   0.0722113900000000  0.5361056900000001  0.3540829000000000   0.1305609800000000  0.2611219400000000  0.6874162300000000   0.8000015000000000  0.6000030100000000  0.7702654300000000   0.2027723600000000  0.7972276400000000  0.9792504300000000   0.1305609800000000  0.8694390200000000  0.6874162300000000   0.3999969900000000  0.1999985000000000  0.7702654300000000   0.2027723600000000  0.4055447200000000  0.9792504300000000   0.8000015000000000  0.1999985000000000  0.7702654300000000   0.5333318300000001  0.4666681700000000  0.8964012299999999   0.5944552800000000  0.7972276400000000  0.9792504300000000   0.9333363400000000  0.4666681700000000  0.8964012299999999   0.5333318300000001  0.0666636600000000  0.8964012299999999   0.7388780600000000  0.8694390200000000  0.6874162300000000vasp-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     3     3     1 0.000 0.000 0.000