# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c3dc72c5-0a58-42ce-b887-a72f171d026c/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 Rb2Ca2(SO4)3 / P2_13 (198) / materials id 558752](https://mdr.nims.go.jp/datasets/32fc578c-54be-4dc0-b466-7d23f01d5d01)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</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 Ca S O   1.0    10.6052425499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6052425499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6052425499999998 Rb Ca S O   8   8  12  48Direct   0.5496773800000000  0.4503226200000000  0.9503226200000000   0.6854678300000000  0.1854678300000000  0.3145321700000000   0.4503226200000000  0.9503226200000000  0.5496773800000000   0.8145321700000000  0.8145321700000000  0.8145321700000000   0.0496773800000000  0.0496773800000000  0.0496773800000000   0.9503226200000000  0.5496773800000000  0.4503226200000000   0.3145321700000000  0.6854678300000000  0.1854678300000000   0.1854678300000000  0.3145321700000000  0.6854678300000000   0.1685354400000000  0.6685354400000000  0.8314645600000000   0.8314645600000000  0.1685354400000000  0.6685354400000000   0.4073875500000000  0.0926124500000000  0.9073875500000000   0.6685354400000000  0.8314645600000000  0.1685354400000000   0.0926124500000000  0.9073875500000000  0.4073875500000000   0.5926124500000001  0.5926124500000001  0.5926124500000001   0.9073875500000000  0.4073875500000000  0.0926124500000000   0.3314645600000000  0.3314645600000000  0.3314645600000000   0.6249088300000001  0.5113622799999999  0.2765405300000000   0.2765405300000000  0.6249088300000001  0.5113622799999999   0.5113622799999999  0.2765405300000000  0.6249088300000001   0.2234594700000000  0.3750911700000000  0.0113622800000000   0.3750911700000000  0.0113622800000000  0.2234594700000000   0.8750911700000000  0.4886377200000000  0.7765405300000000   0.7234594700000000  0.1249088300000000  0.9886377200000001   0.0113622800000000  0.2234594700000000  0.3750911700000000   0.7765405300000000  0.8750911700000000  0.4886377200000000   0.1249088300000000  0.9886377200000001  0.7234594700000000   0.4886377200000000  0.7765405300000000  0.8750911700000000   0.9886377200000001  0.7234594700000000  0.1249088300000000   0.4078783200000000  0.1425402300000000  0.2580923500000000   0.0388739400000000  0.8104282700000001  0.2221827400000000   0.9078791900000001  0.8266679600000000  0.4938979800000000   0.9078783200000000  0.3574597700000000  0.7419076499999999   0.3104282700000000  0.2778172600000000  0.9611260600000000   0.1733320400000000  0.9938979800000000  0.5921208099999999   0.1895717300000000  0.7221827400000000  0.4611260600000000   0.0108836900000000  0.0686883400000000  0.7359671100000000   0.7359671100000000  0.0108836900000000  0.0686883400000000   0.8574597700000000  0.7580923500000000  0.0921216800000000   0.7580923500000000  0.0921216800000000  0.8574597700000000   0.8266679600000000  0.4938979800000000  0.9078791900000001   0.2419076500000000  0.5921216800000000  0.6425402300000000   0.4938979800000000  0.9078791900000001  0.8266679600000000   0.7419076499999999  0.9078783200000000  0.3574597700000000   0.1425402300000000  0.2580923500000000  0.4078783200000000   0.6895717299999999  0.7778172600000000  0.5388739400000000   0.5686883400000000  0.7640328900000000  0.9891163100000000   0.5921208099999999  0.1733320400000000  0.9938979800000000   0.0921208100000000  0.3266679600000000  0.0061020200000000   0.5061020199999999  0.4078791900000000  0.6733320400000000   0.3266679600000000  0.0061020200000000  0.0921208100000000   0.6733320400000000  0.5061020199999999  0.4078791900000000   0.8104282700000001  0.2221827400000000  0.0388739400000000   0.4611260600000000  0.1895717300000000  0.7221827400000000   0.0061020200000000  0.0921208100000000  0.3266679600000000   0.7778172600000000  0.5388739400000000  0.6895717299999999   0.5388739400000000  0.6895717299999999  0.7778172600000000   0.6425402300000000  0.2419076500000000  0.5921216800000000   0.4313116600000000  0.2640328900000000  0.5108836900000000   0.9611260600000000  0.3104282700000000  0.2778172600000000   0.7221827400000000  0.4611260600000000  0.1895717300000000   0.9938979800000000  0.5921208099999999  0.1733320400000000   0.4078791900000000  0.6733320400000000  0.5061020199999999   0.9313116600000000  0.2359671100000000  0.4891163100000000   0.2221827400000000  0.0388739400000000  0.8104282700000001   0.5921216800000000  0.6425402300000000  0.2419076500000000   0.0686883400000000  0.7359671100000000  0.0108836900000000   0.2778172600000000  0.9611260600000000  0.3104282700000000   0.2580923500000000  0.4078783200000000  0.1425402300000000   0.7640328900000000  0.9891163100000000  0.5686883400000000   0.9891163100000000  0.5686883400000000  0.7640328900000000   0.2359671100000000  0.4891163100000000  0.9313116600000000   0.0921216800000000  0.8574597700000000  0.7580923500000000   0.2640328900000000  0.5108836900000000  0.4313116600000000   0.3574597700000000  0.7419076499999999  0.9078783200000000   0.5108836900000000  0.4313116600000000  0.2640328900000000   0.4891163100000000  0.9313116600000000  0.2359671100000000vasp-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     2     2 0.000 0.000 0.000