# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e345cbcd-5c1f-44df-917c-587138198778/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 Rb6Sn2S7 / P2_12_12_1 (19) / materials id 29705](https://mdr.nims.go.jp/datasets/08309242-72ef-4124-a0c0-edf4e57a523f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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 S Rb Sn   1.0     9.9129876299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5056490900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8485469600000002 S Rb Sn  28  24   8Direct   0.6151930000000000  0.2299506600000000  0.4365215300000000   0.1151930000000000  0.2700493400000000  0.5634784700000000   0.3848070000000000  0.7299506600000000  0.0634784700000000   0.8848070000000000  0.7700493400000000  0.9365215300000000   0.5972282500000000  0.3293802500000000  0.0132448600000000   0.0972282500000000  0.1706197500000000  0.9867551400000000   0.4027717500000000  0.8293802500000000  0.4867551400000000   0.9027717500000000  0.6706197500000000  0.5132448600000000   0.7061700799999999  0.2980807500000000  0.7600202300000000   0.2061700800000000  0.2019192500000000  0.2399797700000000   0.2938299200000000  0.7980807500000000  0.7399797699999999   0.7938299200000000  0.7019192500000000  0.2600202300000000   0.8461371799999999  0.1053129600000000  0.1761602400000000   0.3461371800000000  0.3946870400000000  0.8238397600000000   0.1538628200000000  0.6053129600000000  0.3238397600000000   0.6538628200000001  0.8946870400000000  0.6761602400000000   0.9796389400000000  0.4956403300000000  0.9899875600000000   0.4796389400000000  0.0043596700000000  0.0100124400000000   0.0203610600000000  0.9956403300000000  0.5100124400000000   0.5203610599999999  0.5043596699999999  0.4899875600000000   0.5254413499999999  0.4143806200000000  0.2373559500000000   0.0254413500000000  0.0856193800000000  0.7626440500000000   0.4745586500000000  0.9143806200000000  0.2626440500000000   0.9745586500000000  0.5856193800000000  0.7373559500000000   0.8685056600000001  0.4286704700000000  0.3637446100000000   0.6314943399999999  0.5713295300000000  0.8637446100000000   0.1314943400000000  0.9286704700000000  0.1362553900000000   0.3685056600000000  0.0713295300000000  0.6362553900000000   0.9360458400000000  0.1828063800000000  0.3800773100000000   0.9708725600000000  0.8364164199999999  0.6880817699999999   0.4708725600000000  0.6635835800000001  0.3119182300000000   0.0291274400000000  0.3364164200000000  0.8119182300000000   0.5291274400000000  0.1635835800000000  0.1880817700000000   0.7238916000000000  0.8633410900000000  0.4381022800000000   0.2238916000000000  0.6366589100000000  0.5618977199999999   0.2761084000000000  0.3633410900000000  0.0618977200000000   0.8514691100000000  0.4279000600000000  0.5876085400000000   0.3514691100000000  0.0720999400000000  0.4123914600000000   0.1485308900000000  0.9279000600000000  0.9123914600000000   0.6485308900000000  0.5720999400000000  0.0876085400000000   0.8579333600000000  0.3484994900000000  0.1462518500000000   0.3579333600000000  0.1515005100000000  0.8537481500000000   0.1420666400000000  0.8484994900000000  0.3537481500000000   0.6420666400000000  0.6515005100000000  0.6462518500000001   0.7761084000000000  0.1366589100000000  0.9381022800000000   0.7530234300000000  0.8854864099999999  0.1248538100000000   0.0639541600000000  0.6828063799999999  0.1199226900000000   0.5639541600000000  0.8171936200000001  0.8800773100000000   0.7469765700000000  0.1145135900000000  0.6248538100000001   0.2469765700000000  0.3854864100000000  0.3751461900000000   0.2530234300000000  0.6145135900000001  0.8751461900000000   0.4360458400000000  0.3171936200000000  0.6199226900000000   0.8787282900000000  0.6037348100000000  0.8819014200000000   0.9220997300000000  0.6087551500000000  0.3649806000000000   0.4220997300000000  0.8912448500000000  0.6350194000000000   0.0779002700000000  0.1087551500000000  0.1350194000000000   0.5779002700000000  0.3912448500000000  0.8649806000000000   0.6212717100000000  0.3962651900000000  0.3819014200000000   0.1212717100000000  0.1037348100000000  0.6180985800000001   0.3787282900000000  0.8962651900000000  0.1180985800000000vasp-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