# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3e21f4e5-a7b4-48f6-8af5-d8a21f19c1e3/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 RbScAs2O7 / P2_1/c (14) / materials id 554223](https://mdr.nims.go.jp/datasets/88ced654-1e2e-4ab6-a9c2-b2e8d2b87cf7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Sc As O   1.0     7.8523840199999997    0.0000000000000000   -0.0082873600000000     0.0000000000000000   10.6603384099999996    0.0000000000000000    -2.5109791700000001    0.0000000000000000    8.4530608699999998 Rb Sc As O   4   4   8  28Direct   0.6704446100000000  0.8230753100000000  0.0505939600000000   0.6704446100000000  0.6769246900000000  0.5505939600000000   0.3295553900000000  0.1769246900000000  0.9494060400000000   0.3295553900000000  0.3230753100000000  0.4494060400000000   0.2641923600000000  0.5991018200000000  0.7345574699999999   0.7358076400000000  0.4008981800000000  0.2654425300000000   0.2641923600000000  0.9008981800000000  0.2345574700000000   0.7358076400000000  0.0991018200000000  0.7654425300000001   0.3629356300000000  0.9068545600000000  0.6642917300000000   0.9417171900000000  0.1381393500000000  0.1918327100000000   0.6370643700000000  0.0931454400000000  0.3357082700000000   0.6370643700000000  0.4068545600000000  0.8357082700000000   0.0582828100000000  0.6381393500000000  0.3081672900000000   0.9417171900000000  0.3618606500000000  0.6918327100000000   0.0582828100000000  0.8618606500000000  0.8081672900000000   0.3629356300000000  0.5931454400000000  0.1642917300000000   0.0479763700000000  0.7122799300000000  0.7466395800000001   0.8504933400000000  0.0499055100000000  0.3218876500000000   0.8068691500000000  0.1085997700000000  0.0116221000000000   0.9520236300000000  0.2877200700000000  0.2533604200000000   0.4142788700000000  0.7641141900000000  0.7444710200000000   0.5857211300000000  0.2358858100000000  0.2555289800000000   0.5011181300000001  0.4886607100000000  0.2782905500000000   0.4988818700000000  0.9886607100000000  0.2217094500000000   0.8504933400000000  0.4500944900000000  0.8218876500000000   0.3533200400000000  0.9113811000000001  0.4748397100000000   0.1931308500000000  0.8914002300000000  0.9883779000000000   0.5857211300000000  0.2641141900000000  0.7555289800000000   0.8533160900000000  0.9193976400000000  0.7781913400000000   0.1466839100000000  0.4193976400000000  0.7218086600000000   0.6466799599999999  0.0886189000000000  0.5251602900000000   0.5011181300000001  0.0113392900000000  0.7782905500000000   0.9520236300000000  0.2122799300000000  0.7533604200000000   0.0479763700000000  0.7877200700000000  0.2466395800000000   0.1931308500000000  0.6085997700000000  0.4883779000000000   0.8068691500000000  0.3914002300000000  0.5116221000000001   0.8533160900000000  0.5806023600000000  0.2781913400000000   0.1466839100000000  0.0806023600000000  0.2218086600000000   0.4142788700000000  0.7358858100000000  0.2444710200000000   0.3533200400000000  0.5886188999999999  0.9748397100000000   0.4988818700000000  0.5113392900000000  0.7217094500000000   0.1495066600000000  0.5499055100000000  0.1781123500000000   0.1495066600000000  0.9500944900000000  0.6781123499999999   0.6466799599999999  0.4113811000000000  0.0251602900000000vasp-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     2     2 0.000 0.000 0.000