# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c290051b-63de-4038-9e99-179695e4eea0/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 RbP(HO2)2 / Fdd2 (43) / materials id 23667](https://mdr.nims.go.jp/datasets/05e43929-1551-4803-924b-284dd6a70aa6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>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 H O P Rb   1.0    10.8157808400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7365272500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2605344299999999 H O P Rb  16  32   8   8Direct   0.1992409800000000  0.4370274500000000  0.3825459600000000   0.8007590200000000  0.0629725500000000  0.8825459600000000   0.4492409800000000  0.3129725500000000  0.1325459600000000   0.5507590200000000  0.1870274500000000  0.6325459600000001   0.1992409800000000  0.9370274500000000  0.8825459600000000   0.8007590200000000  0.5629725500000000  0.3825459600000000   0.4492409800000000  0.8129725500000000  0.6325459600000001   0.5507590200000000  0.6870274500000000  0.1325459600000000   0.6992409800000000  0.4370274500000000  0.8825459600000000   0.3007590200000000  0.0629725500000000  0.3825459600000000   0.9492409800000000  0.3129725500000000  0.6325459600000001   0.0507590200000000  0.1870274500000000  0.1325459600000000   0.6992409800000000  0.9370274500000000  0.3825459600000000   0.3007590200000000  0.5629725500000000  0.8825459600000000   0.9492409800000000  0.8129725500000000  0.1325459600000000   0.0507590200000000  0.6870274500000000  0.6325459600000001   0.9749693500000000  0.1155938300000000  0.1302480600000000   0.5250306499999999  0.3844061700000000  0.1302480600000000   0.7249693500000001  0.1344061700000000  0.8802480600000000   0.2750306500000000  0.3655938300000000  0.3802480600000000   0.6157882500000000  0.0251115200000000  0.3863389400000000   0.8842117500000000  0.4748884800000000  0.3863389400000000   0.3657882500000000  0.2248884800000000  0.1363389400000000   0.6342117500000000  0.2751115200000000  0.6363389400000000   0.9749693500000000  0.6155938300000000  0.6302480600000000   0.5250306499999999  0.8844061700000000  0.6302480600000000   0.7249693500000001  0.6344061700000000  0.3802480600000000   0.2750306500000000  0.8655938300000000  0.8802480600000000   0.6157882500000000  0.5251115200000001  0.8863389400000000   0.8842117500000000  0.9748884799999999  0.8863389400000000   0.3657882500000000  0.7248884799999999  0.6363389400000000   0.6342117500000000  0.7751115200000001  0.1363389400000000   0.4749693500000000  0.1155938300000000  0.6302480600000000   0.0250306500000000  0.3844061700000000  0.6302480600000000   0.2249693500000000  0.1344061700000000  0.3802480600000000   0.7750306499999999  0.3655938300000000  0.8802480600000000   0.1157882500000000  0.0251115200000000  0.8863389400000000   0.3842117500000000  0.4748884800000000  0.8863389400000000   0.8657882500000000  0.2248884800000000  0.6363389400000000   0.1342117500000000  0.2751115200000000  0.1363389400000000   0.4749693500000000  0.6155938300000000  0.1302480600000000   0.0250306500000000  0.8844061700000000  0.1302480600000000   0.2249693500000000  0.6344061700000000  0.8802480600000000   0.7750306499999999  0.8655938300000000  0.3802480600000000   0.1157882500000000  0.5251115200000001  0.3863389400000000   0.3842117500000000  0.9748884799999999  0.3863389400000000   0.8657882500000000  0.7248884799999999  0.1363389400000000   0.1342117500000000  0.7751115200000001  0.6363389400000000   0.2500000000000000  0.2500000000000000  0.2535193700000000   0.5000000000000000  0.5000000000000000  0.0035193700000000   0.2500000000000000  0.7500000000000000  0.7535193700000000   0.5000000000000000  0.0000000000000000  0.5035193700000000   0.7500000000000000  0.2500000000000000  0.7535193700000000   0.0000000000000000  0.5000000000000000  0.5035193700000000   0.7500000000000000  0.7500000000000000  0.2535193700000000   0.0000000000000000  0.0000000000000000  0.0035193700000000   0.7500000000000000  0.2500000000000000  0.2616147200000000   0.5000000000000000  0.5000000000000000  0.5116147200000001   0.7500000000000000  0.7500000000000000  0.7616147200000000   0.5000000000000000  0.0000000000000000  0.0116147200000000   0.2500000000000000  0.2500000000000000  0.7616147200000000   0.0000000000000000  0.5000000000000000  0.0116147200000000   0.2500000000000000  0.7500000000000000  0.2616147200000000   0.0000000000000000  0.0000000000000000  0.5116147200000001vasp-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     3 0.000 0.000 0.000