# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c3cd5ce-5d3f-45d7-b48f-3dc499c8d326/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 RbGeSbO5 / Pna2_1 (33) / materials id 6639](https://mdr.nims.go.jp/datasets/3d52b666-8105-439d-aab9-91f7e9ab037e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 O Ge Rb Sb   1.0    13.4646053800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7424080699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8489821899999992 O Ge Rb Sb  40   8   8   8Direct   0.7773135700000000  0.5451034800000000  0.8740022400000000   0.2226864300000000  0.4548965200000000  0.3740022400000000   0.2773135700000000  0.9548965200000000  0.8740022400000000   0.7226864300000000  0.0451034800000000  0.3740022400000000   0.7772076500000000  0.4691981800000000  0.1272068800000000   0.2227923500000000  0.5308018200000000  0.6272068800000000   0.2772076500000000  0.0308018200000000  0.1272068800000000   0.7227923500000000  0.9691981800000000  0.6272068800000000   0.7361295400000001  0.9568081900000001  0.8784350300000000   0.2638704600000000  0.0431918100000000  0.3784350300000000   0.2361295400000000  0.5431918100000002  0.8784350300000000   0.7638704600000000  0.4568081900000000  0.3784350300000000   0.7326024600000001  0.0493575500000000  0.1194546200000000   0.2673975400000000  0.9506424500000000  0.6194546200000000   0.2326024600000000  0.4506424500000000  0.1194546200000000   0.3968728400000000  0.6635426700000000  0.7292038700000000   0.7673975399999999  0.5493575500000000  0.6194546200000000   0.1031954600000000  0.7879026500000000  0.4671317500000000   0.3968045400000000  0.2879026500000000  0.9671317500000000   0.6031954600000000  0.7120973500000001  0.4671317500000000   0.8919105600000000  0.8003664699999999  0.0384387700000000   0.1080894400000000  0.1996335300000000  0.5384387700000000   0.3919105600000000  0.6996335300000001  0.0384387700000000   0.6080894400000000  0.3003664700000000  0.5384387700000000   0.9868454800000001  0.4935940500000000  0.1290182100000000   0.0131545200000000  0.5064059500000000  0.6290182100000000   0.4868454800000000  0.0064059500000000  0.1290182100000000   0.5131545199999998  0.9935940500000000  0.6290182100000000   0.0076834300000000  0.4621776200000000  0.3837514200000000   0.9923165700000000  0.5378223799999999  0.8837514200000000   0.5076834299999999  0.0378223800000000  0.3837514200000000   0.4923165700000000  0.9621776200000000  0.8837514200000000   0.8915799200000000  0.1755816500000000  0.2646183100000000   0.1084200800000000  0.8244183500000000  0.7646183100000000   0.3915799200000000  0.3244183500000000  0.2646183100000000   0.6084200799999999  0.6755816500000000  0.7646183100000000   0.1031271600000000  0.1635426700000000  0.2292038700000000   0.8968728400000000  0.8364573300000000  0.7292038700000000   0.6031271600000000  0.3364573300000000  0.2292038700000000   0.8968045400000000  0.2120973500000000  0.9671317500000000   0.8197069200000000  0.0085230100000000  0.9996912600000000   0.1802930800000000  0.9914769900000000  0.4996912600000000   0.3197069200000000  0.4914769900000000  0.9996912600000000   0.6802930800000000  0.5085230100000000  0.4996912600000000   0.5002251400000000  0.8200804100000000  0.7480129500000000   0.4997748600000000  0.1799195900000000  0.2480129500000000   0.0002251400000000  0.6799195900000000  0.7480129500000000   0.9997748600000000  0.3200804100000000  0.2480129500000000   0.8896322200000000  0.1958185700000000  0.5619934900000000   0.1103677800000000  0.8041814300000000  0.0619934900000000   0.3896322200000000  0.3041814300000000  0.5619934900000000   0.6103677800000000  0.6958185700000000  0.0619934900000000   0.6148548700000001  0.2757614300000000  0.8162072900000000   0.3851451300000000  0.7242385700000000  0.3162072900000000   0.1148548700000000  0.2242385700000000  0.8162072900000000   0.8851451299999999  0.7757614300000000  0.3162072900000000   0.7532436100000000  0.7553279700000000  0.7475248400000001   0.2467563900000000  0.2446720300000000  0.2475248400000000   0.2532436100000000  0.7446720300000000  0.7475248400000001   0.7467563900000000  0.2553279700000000  0.2475248400000000   0.6189363600000000  0.0049476100000000  0.5004090000000000   0.3810636400000000  0.9950523900000000  0.0004090000000000   0.1189363600000000  0.4950523900000000  0.5004090000000000   0.8810636400000000  0.5049476100000000  0.0004090000000000vasp-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     1     3     2 0.000 0.000 0.000