# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e7bf7eb-ae4c-4eed-a7cd-20df2d81eeef/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 RbNaSnF6 / Pbcn (60) / materials id 8333](https://mdr.nims.go.jp/datasets/aa10f091-2c50-4cc9-94eb-b85b38cf71af)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  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 = 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 F Na Rb Sn   1.0     8.1873264599999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1849201699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9479483299999991 F Na Rb Sn  48   8   8   8Direct   0.2083546400000000  0.7213293500000000  0.3772601600000000   0.7083546400000000  0.7786706500000000  0.6227398399999999   0.2916453600000000  0.7786706500000000  0.8772601600000000   0.7916453600000000  0.7213293500000000  0.1227398400000000   0.7916453600000000  0.2786706500000000  0.6227398399999999   0.2916453600000000  0.2213293500000000  0.3772601600000000   0.7083546400000000  0.2213293500000000  0.1227398400000000   0.2083546400000000  0.2786706500000000  0.8772601600000000   0.3158312000000000  0.0016320300000000  0.4817138300000000   0.8158312000000000  0.4983679700000000  0.5182861700000000   0.1841688000000000  0.4983679700000000  0.9817138300000000   0.6841688000000000  0.0016320300000000  0.0182861700000000   0.6841688000000000  0.9983679700000000  0.5182861700000000   0.1841688000000000  0.5016320300000000  0.4817138300000000   0.8158312000000000  0.5016320300000000  0.0182861700000000   0.3158312000000000  0.9983679700000000  0.9817138300000000   0.4822623600000000  0.8383629000000000  0.3816946300000000   0.0205435800000000  0.8842956300000000  0.4750674200000000   0.9822623600000000  0.6616371000000000  0.6183053700000001   0.5177376400000000  0.8383629000000000  0.1183053700000000   0.5177376400000000  0.1616371000000000  0.6183053700000001   0.0177376400000000  0.3383629000000000  0.3816946300000000   0.9822623600000000  0.3383629000000000  0.1183053700000000   0.4822623600000000  0.1616371000000000  0.8816946300000000   0.2905541300000000  0.4253424400000000  0.2634105800000000   0.7905541300000000  0.0746575600000000  0.7365894200000001   0.2094458700000000  0.0746575600000000  0.7634105799999999   0.7094458699999999  0.4253424400000000  0.2365894200000000   0.7094458699999999  0.5746575600000000  0.7365894200000001   0.2094458700000000  0.9253424400000000  0.2634105800000000   0.7905541300000000  0.9253424400000000  0.2365894200000000   0.2905541300000000  0.5746575600000000  0.7634105799999999   0.2878301100000000  0.1857097300000000  0.0978590000000000   0.7878301100000000  0.3142902700000000  0.9021410000000000   0.2121698900000000  0.3142902700000000  0.5978589999999999   0.7121698900000000  0.1857097300000000  0.4021410000000000   0.7121698900000000  0.8142902700000000  0.9021410000000000   0.2121698900000000  0.6857097300000000  0.0978590000000000   0.7878301100000000  0.6857097300000000  0.4021410000000000   0.2878301100000000  0.8142902700000000  0.5978589999999999   0.0205435800000000  0.1157043700000000  0.9750674200000000   0.5205435800000000  0.3842956300000000  0.0249325800000000   0.4794564200000000  0.3842956300000000  0.4750674200000000   0.9794564200000000  0.1157043700000000  0.5249325800000000   0.9794564200000000  0.8842956300000000  0.0249325800000000   0.4794564200000000  0.6157043700000000  0.9750674200000000   0.5205435800000000  0.6157043700000000  0.5249325800000000   0.0177376400000000  0.6616371000000000  0.8816946300000000   0.2556398800000000  0.6424131100000000  0.5757830400000000   0.7556398800000000  0.8575868900000000  0.4242169600000000   0.2443601200000000  0.8575868900000000  0.0757830400000000   0.7443601200000001  0.6424131100000000  0.9242169600000000   0.7443601200000001  0.3575868900000000  0.4242169600000000   0.2443601200000000  0.1424131100000000  0.5757830400000000   0.7556398800000000  0.1424131100000000  0.9242169600000000   0.2556398800000000  0.3575868900000000  0.0757830400000000   0.0000000000000000  0.5702644900000000  0.2500000000000000   0.5000000000000000  0.9297355100000000  0.7500000000000000   0.0000000000000000  0.4297355100000000  0.7500000000000000   0.5000000000000000  0.0702644900000000  0.2500000000000000   0.5000000000000000  0.6328566000000000  0.2500000000000000   0.0000000000000000  0.8671434000000000  0.7500000000000000   0.5000000000000000  0.3671434000000000  0.7500000000000000   0.0000000000000000  0.1328566000000000  0.2500000000000000   0.2512829700000000  0.1357003700000000  0.9270550700000000   0.7512829700000000  0.3642996300000000  0.0729449300000000   0.2487170300000000  0.3642996300000000  0.4270550700000000   0.7487170300000000  0.1357003700000000  0.5729449300000000   0.7487170300000000  0.8642996300000000  0.0729449300000000   0.2487170300000000  0.6357003700000000  0.9270550700000000   0.7512829700000000  0.6357003700000000  0.5729449300000000   0.2512829700000000  0.8642996300000000  0.4270550700000000vasp-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     1     2 0.000 0.000 0.000