# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/151248c9-136e-46de-9a92-f7778d129d54/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 RbAl3(P3O10)2 / C222_1 (20) / materials id 555621](https://mdr.nims.go.jp/datasets/b1595941-c616-4a89-911d-9c04285f6bba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</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 Al P O   1.0     9.9480987800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9758319199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9849563200000002 Rb Al P O   4  12  24  80Direct   0.0215364400000000  0.5000000000000000  0.5000000000000000   0.9784635600000000  0.5000000000000000  0.0000000000000000   0.5215364400000000  0.0000000000000000  0.5000000000000000   0.4784635600000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7530265300000000  0.2500000000000000   0.0000000000000000  0.2469734700000000  0.7500000000000000   0.0000000000000000  0.2930656000000000  0.2500000000000000   0.3671796300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7069344000000000  0.7500000000000000   0.6328203700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2530265300000000  0.2500000000000000   0.5000000000000000  0.7469734699999999  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0.6837039300000001   0.8788497200000001  0.6464710400000000  0.2024374600000000   0.8726015400000000  0.6028069200000000  0.7622046000000000   0.9647708900000000  0.1094176900000000  0.0171675700000000   0.8732933200000000  0.8538510800000000  0.2141577800000000   0.0111382500000000  0.7104774000000000  0.9074716400000000   0.8640593300000000  0.8074906400000000  0.7583197200000000   0.1273984600000000  0.6028069200000000  0.7377954000000000   0.0731403000000000  0.7530231400000000  0.1043962800000000   0.1267066800000000  0.1461489200000000  0.7141577800000001   0.0731403000000000  0.2469768600000000  0.8956037200000000   0.3086452300000000  0.5165148000000002  0.3162960700000000   0.9888617500000000  0.2895226000000000  0.4074716400000000   0.0352291100000000  0.8905823100000000  0.5171675700000000   0.1273984600000000  0.3971930800000000  0.2622046000000000   0.2528461600000000  0.4919120200000000  0.1118801200000000   0.1211502800000000  0.6464710400000000  0.2975625400000000   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0.3905823100000000  0.9828324300000000   0.6267066800000001  0.3538510800000000  0.2858422200000000   0.5111382500000000  0.7895226000000000  0.0925283600000000   0.4888617500000000  0.2104774000000000  0.5925283600000000   0.6359406700000000  0.3074906400000000  0.7416802800000000   0.3726015400000000  0.8971930800000000  0.2377954000000000   0.1913547700000000  0.9834851999999999  0.8162960700000000   0.8086452300000000  0.9834851999999999  0.6837039300000001   0.3788497200000000  0.1464710400000000  0.2024374600000000   0.3726015400000000  0.1028069200000000  0.7622046000000000   0.4647708900000000  0.6094176900000000  0.0171675700000000   0.3732933200000000  0.3538510800000000  0.2141577800000000   0.5111382500000000  0.2104774000000000  0.9074716400000000   0.3640593300000000  0.3074906400000000  0.7583197200000000   0.6273984600000000  0.1028069200000000  0.7377954000000000   0.5731402999999999  0.2530231400000000  0.1043962800000000   0.6267066800000001  0.6461489200000000  0.7141577800000001   0.5731402999999999  0.7469768600000000  0.8956037200000000   0.8086452300000000  0.0165148000000000  0.3162960700000000   0.4888617500000000  0.7895226000000000  0.4074716400000000   0.5352291100000000  0.3905823100000000  0.5171675700000000   0.6273984600000000  0.8971930800000000  0.2622046000000000   0.7528461600000000  0.9919120200000000  0.1118801200000000   0.6211502799999999  0.1464710400000000  0.2975625400000000   0.4268597000000000  0.7469768600000000  0.6043962800000000   0.3640593300000000  0.6925093600000001  0.2416802800000000   0.6359406700000000  0.6925093600000001  0.2583197200000000vasp-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