# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f518eced-8603-4284-9450-13a8a0fd9200/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 Rb3Sb5O14 / Pbam (55) / materials id 556234](https://mdr.nims.go.jp/datasets/cb702522-58e8-475d-8129-d61be90dcd9c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  20</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 Rb Sb O   1.0     7.2376101500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   24.6808093000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4150147999999998 Rb Sb O  12  20  56Direct   0.2713591100000000  0.0135343500000000  0.5000000000000000   0.1089124000000000  0.8861957499999999  0.5000000000000000   0.8954053500000000  0.2077469300000000  0.0000000000000000   0.2286408900000000  0.5135343500000000  0.5000000000000000   0.3910876000000000  0.3861957500000000  0.5000000000000000   0.7286408900000000  0.9864656500000000  0.5000000000000000   0.6089124000000000  0.6138042500000001  0.5000000000000000   0.8910876000000000  0.1138042500000000  0.5000000000000000   0.7713591100000000  0.4864656500000000  0.5000000000000000   0.6045946500000000  0.7077469300000000  0.0000000000000000   0.1045946500000000  0.7922530700000000  0.0000000000000000   0.3954053500000000  0.2922530700000000  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0.9827049000000000  0.0000000000000000   0.4707662900000000  0.1429131300000000  0.0000000000000000   0.1168165600000000  0.3134241200000000  0.6855731600000000   0.6622072400000000  0.3968435900000000  0.8032044000000000   0.3400670700000000  0.0172951000000000  0.0000000000000000   0.1615200800000000  0.9072700400000000  0.0000000000000000   0.4549689400000000  0.9249988300000000  0.2556960500000000   0.4284077100000000  0.2805367500000000  0.5000000000000000   0.3384799200000000  0.4072700400000000  0.0000000000000000   0.2312991300000000  0.2104377600000000  0.7238242300000000   0.7687008700000000  0.7895622400000000  0.2761757700000000   0.4549689400000000  0.9249988300000000  0.7443039499999999   0.6168165600000000  0.1865758800000000  0.3144268400000000   0.3831834400000000  0.8134241200000000  0.3144268400000000   0.0000000000000000  0.0000000000000000  0.8212408400000000   0.0000000000000000  0.0000000000000000  0.1787591600000000   0.6168165600000000  0.1865758800000000  0.6855731600000000   0.8400670700000000  0.4827049000000000  0.0000000000000000   0.1622072400000000  0.1031564100000000  0.8032044000000000   0.3377927600000000  0.6031564100000000  0.8032044000000000   0.3377927600000000  0.6031564100000000  0.1967956000000000   0.7687008700000000  0.7895622400000000  0.7238242300000000   0.6615200800000001  0.5927299600000000  0.0000000000000000   0.5450310600000000  0.0750011700000000  0.2556960500000000   0.1599329300000000  0.5172951000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.8212408400000000   0.8384799199999999  0.0927299600000000  0.0000000000000000   0.6820758900000000  0.8796306100000000  0.5000000000000000   0.8831834400000000  0.6865758800000000  0.6855731600000000   0.1622072400000000  0.1031564100000000  0.1967956000000000   0.5715922900000000  0.7194632500000000  0.5000000000000000   0.0292337100000000  0.6429131299999999  0.0000000000000000   0.9707662900000000  0.3570868700000000  0.0000000000000000   0.9549689400000000  0.5750011700000000  0.2556960500000000   0.2312991300000000  0.2104377600000000  0.2761757700000000   0.0715922900000000  0.7805367500000000  0.5000000000000000   0.8377927600000000  0.8968435900000000  0.1967956000000000   0.8179241100000000  0.3796306100000000  0.5000000000000000   0.7312991300000000  0.2895622400000000  0.2761757700000000   0.1168165600000000  0.3134241200000000  0.3144268400000000   0.3831834400000000  0.8134241200000000  0.6855731600000000   0.5000000000000000  0.5000000000000000  0.1787591600000000   0.2687008700000000  0.7104377600000000  0.7238242300000000   0.5450310600000000  0.0750011700000000  0.7443039499999999vasp-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     1     3 0.000 0.000 0.000