# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b9d345f-9722-4fec-8f6e-74680459e415/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 Ca2Sb2O7 / Imma (74) / materials id 16280](https://mdr.nims.go.jp/datasets/499ed22d-f2a6-443c-a116-764da457d43e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_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 Ca Sb   1.0    10.2336068099999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3298298400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4693577800000002 O Ca Sb  28   8   8Direct   0.3680888500000000  0.4609768100000000  0.3107824000000000   0.1319111500000000  0.4609768100000000  0.1892176000000000   0.6319111500000000  0.0390231900000000  0.3107824000000000   0.3680888500000000  0.5390231900000000  0.6892176000000000   0.6319111500000000  0.5390231900000000  0.6892176000000000   0.8680888500000000  0.5390231900000000  0.8107824000000000   0.3680888500000000  0.9609768100000000  0.6892176000000000   0.6319111500000000  0.4609768100000000  0.3107824000000000   0.0000000000000000  0.7500000000000000  0.0999189200000000   0.0000000000000000  0.2500000000000000  0.9000810800000000   0.3445756700000000  0.2500000000000000  0.0196983000000000   0.6554243300000000  0.7500000000000000  0.9803017000000001   0.6554243300000000  0.2500000000000000  0.0196983000000000   0.3445756700000000  0.7500000000000000  0.9803017000000001   0.8680888500000000  0.9609768100000000  0.8107824000000000   0.6319111500000000  0.9609768100000000  0.6892176000000000   0.1319111500000000  0.5390231900000000  0.8107824000000000   0.8680888500000000  0.0390231900000000  0.1892176000000000   0.1319111500000000  0.0390231900000000  0.1892176000000000   0.3680888500000000  0.0390231900000000  0.3107824000000000   0.8680888500000000  0.4609768100000000  0.1892176000000000   0.1319111500000000  0.9609768100000000  0.8107824000000000   0.5000000000000000  0.2500000000000000  0.5999189200000000   0.5000000000000000  0.7500000000000000  0.4000810800000000   0.8445756700000000  0.7500000000000000  0.5196982999999999   0.1554243300000000  0.2500000000000000  0.4803017000000000   0.1554243300000000  0.7500000000000000  0.5196982999999999   0.8445756700000000  0.2500000000000000  0.4803017000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   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