# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70b770a8-2b80-49a1-8261-180feace1d50/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 Rb4Re6S13 / C2/c (15) / materials id 541057](https://mdr.nims.go.jp/datasets/129c9766-9955-4ffa-8e3a-fb7d3f9387c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  52</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Re Rb S   1.0     9.6742758099999993    0.0000000000000000    0.0300580700000000     0.0000000000000000   16.7062611200000006    0.0000000000000000    -2.2623174300000000    0.0000000000000000   13.8186002400000003 Re Rb S  24  16  52Direct   0.8331967200000000  0.1499258400000000  0.0203788200000000   0.1668032800000000  0.1499258400000000  0.4796211800000000   0.1668032800000000  0.8500741600000000  0.9796211800000000   0.8331967200000000  0.8500741600000000  0.5203788200000000   0.3650192300000000  0.2103357400000000  0.6092772200000001   0.6349807700000001  0.2103357400000000  0.8907227800000000   0.6349807700000001  0.7896642600000000  0.3907227800000000   0.3650192300000000  0.7896642600000000  0.1092772200000000   0.3810249900000000  0.7786053900000001  0.9238721300000000   0.6189750100000000  0.7786053900000001  0.5761278700000000   0.6189750100000000  0.2213946100000000  0.0761278700000000   0.3810249900000000  0.2213946100000000  0.4238721300000000   0.3331967200000000  0.6499258400000000  0.0203788200000000   0.6668032800000000  0.6499258400000000  0.4796211800000000   0.6668032800000000  0.3500741600000000  0.9796211800000000   0.3331967200000000  0.3500741600000000  0.5203788200000000   0.8650192300000000  0.7103357400000000  0.6092772200000001   0.1349807700000000  0.7103357400000000  0.8907227800000000   0.1349807700000000  0.2896642600000000  0.3907227800000000   0.8650192300000000  0.2896642600000000  0.1092772200000000   0.8810249900000000  0.2786053900000000  0.9238721300000000   0.1189750100000000  0.2786053900000000  0.5761278700000000   0.1189750100000000  0.7213946099999999  0.0761278700000000   0.8810249900000000  0.7213946099999999  0.4238721300000000   0.7646771000000000  0.1405587500000000  0.6188857800000001   0.2353229000000000  0.1405587500000000  0.8811142199999999   0.2353229000000000  0.8594412499999999  0.3811142200000000   0.7646771000000000  0.8594412499999999  0.1188857800000000   0.2695851100000000  0.9700734900000000  0.6587950800000000   0.7304148900000000  0.9700734900000000  0.8412049200000000   0.7304148900000000  0.0299265100000000  0.3412049200000000   0.2695851100000000  0.0299265100000000  0.1587950800000000   0.2646771000000000  0.6405587500000001  0.6188857800000001   0.7353229000000000  0.6405587500000001  0.8811142199999999   0.7353229000000000  0.3594412500000000  0.3811142200000000   0.2646771000000000  0.3594412500000000  0.1188857800000000   0.7695851100000000  0.4700734900000000  0.6587950800000000   0.2304148900000000  0.4700734900000000  0.8412049200000000   0.2304148900000000  0.5299265100000000  0.3412049200000000   0.7695851100000000  0.5299265100000000  0.1587950800000000   0.4024052200000000  0.0964748500000000  0.5101289600000001   0.5975947800000000  0.0964748500000000  0.9898710400000000   0.5975947800000000  0.9035251500000000  0.4898710400000000   0.4024052200000000  0.9035251500000000  0.0101289600000000   0.8456324900000000  0.1496430500000000  0.8509820200000000   0.1543675100000000  0.1496430500000000  0.6490179800000000   0.1543675100000000  0.8503569500000000  0.1490179800000000   0.8456324900000000  0.8503569500000000  0.3509820200000000   0.5527289799999999  0.2807379600000000  0.5490302500000002   0.4472710200000000  0.2807379600000000  0.9509697500000001   0.4472710200000000  0.7192620400000000  0.4509697500000000   0.5527289799999999  0.7192620400000000  0.0490302500000000   0.1881740100000000  0.8317924200000000  0.8127506000000000   0.8118259900000000  0.8317924200000000  0.6872494000000000   0.8118259900000000  0.1682075800000000  0.1872494000000000   0.1881740100000000  0.1682075800000000  0.3127506000000000   0.4474785000000000  0.8084495800000000  0.6784613500000001   0.5525215000000000  0.8084495800000000  0.8215386500000000   0.5525215000000000  0.1915504200000000  0.3215386500000000   0.4474785000000000  0.1915504200000000  0.1784613500000000   0.0641670600000000  0.9842272800000000  0.9481387999999999   0.9358329400000001  0.9842272800000000  0.5518612000000001   0.9358329400000001  0.0157727200000000  0.0518612000000000   0.0641670600000000  0.0157727200000000  0.4481388000000000   0.5000000000000000  0.1443663200000000  0.7500000000000000   0.5000000000000000  0.8556336800000000  0.2500000000000000   0.9024052200000000  0.5964748500000000  0.5101289600000001   0.0975947800000000  0.5964748500000000  0.9898710400000000   0.0975947800000000  0.4035251500000000  0.4898710400000000   0.9024052200000000  0.4035251500000000  0.0101289600000000   0.3456324900000000  0.6496430500000000  0.8509820200000000   0.6543675099999999  0.6496430500000000  0.6490179800000000   0.6543675099999999  0.3503569500000000  0.1490179800000000   0.3456324900000000  0.3503569500000000  0.3509820200000000   0.0527289800000000  0.7807379600000000  0.5490302500000002   0.9472710200000000  0.7807379600000000  0.9509697500000001   0.9472710200000000  0.2192620400000000  0.4509697500000000   0.0527289800000000  0.2192620400000000  0.0490302500000000   0.6881740100000000  0.3317924200000000  0.8127506000000000   0.3118259900000000  0.3317924200000000  0.6872494000000000   0.3118259900000000  0.6682075800000000  0.1872494000000000   0.6881740100000000  0.6682075800000000  0.3127506000000000   0.9474785000000000  0.3084495800000000  0.6784613500000001   0.0525215000000000  0.3084495800000000  0.8215386500000000   0.0525215000000000  0.6915504200000000  0.3215386500000000   0.9474785000000000  0.6915504200000000  0.1784613500000000   0.5641670599999999  0.4842272800000000  0.9481387999999999   0.4358329400000000  0.4842272800000000  0.5518612000000001   0.4358329400000000  0.5157727200000000  0.0518612000000000   0.5641670599999999  0.5157727200000000  0.4481388000000000   0.0000000000000000  0.6443663200000000  0.7500000000000000   0.0000000000000000  0.3556336800000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     1 0.000 0.000 0.000