# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de42cdc0-e0ba-4ad9-be06-2f31593f5101/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 Sr2Sb2O7 / Imma (74) / materials id 4103](https://mdr.nims.go.jp/datasets/98b3fc27-a950-424a-96ce-5df269cb6ee5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Sr Sb   1.0    10.4052158400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4943610200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7156358899999997 O Sr Sb  28   8   8Direct   0.8687187900000000  0.5448875100000000  0.6827621699999999   0.6312812100000000  0.5448875100000000  0.8172378300000001   0.6312812100000000  0.4551124900000000  0.1827621700000000   0.3687187900000000  0.9551124900000000  0.8172378300000001   0.1312812100000000  0.4551124900000000  0.3172378300000000   0.3687187900000000  0.4551124900000000  0.1827621700000000   0.3687187900000000  0.5448875100000000  0.8172378300000001   0.6312812100000000  0.0448875100000000  0.1827621700000000   0.5000000000000000  0.2500000000000000  0.9012341699999999   0.5000000000000000  0.7500000000000000  0.0987658300000000   0.3420531800000000  0.2500000000000000  0.4695043900000000   0.6579468200000000  0.7500000000000000  0.5304956100000000   0.1579468200000000  0.7500000000000000  0.9695043900000000   0.8420531800000000  0.2500000000000000  0.0304956100000000   0.3687187900000000  0.0448875100000000  0.1827621700000000   0.1312812100000000  0.0448875100000000  0.3172378300000000   0.1312812100000000  0.9551124900000000  0.6827621699999999   0.8687187900000000  0.4551124900000000  0.3172378300000000   0.6312812100000000  0.9551124900000000  0.8172378300000001   0.8687187900000000  0.9551124900000000  0.6827621699999999   0.8687187900000000  0.0448875100000000  0.3172378300000000   0.1312812100000000  0.5448875100000000  0.6827621699999999   0.0000000000000000  0.7500000000000000  0.4012341700000000   0.0000000000000000  0.2500000000000000  0.5987658300000001   0.8420531800000000  0.7500000000000000  0.9695043900000000   0.1579468200000000  0.2500000000000000  0.0304956100000000   0.6579468200000000  0.2500000000000000  0.4695043900000000   0.3420531800000000  0.7500000000000000  0.5304956100000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000vasp-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     3     3 0.000 0.000 0.000