# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1abb669-c40a-473d-80e8-bff05b431bf3/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 CaSe2O5 / Pbca (61) / materials id 27845](https://mdr.nims.go.jp/datasets/133c9abe-ceac-409f-9c82-1e82d7fcc1b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Se   1.0     6.3952657899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5386455399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1869094300000000 O Ca Se  40   8  16Direct   0.7569405300000001  0.1780508800000000  0.1905504800000000   0.2569405300000000  0.3219491200000000  0.8094495200000000   0.7430594699999999  0.8219491200000000  0.6905504800000000   0.2430594700000000  0.6780508800000000  0.3094495200000000   0.2430594700000000  0.8219491200000000  0.8094495200000000   0.7430594699999999  0.6780508800000000  0.1905504800000000   0.2569405300000000  0.1780508800000000  0.3094495200000000   0.7569405300000001  0.3219491200000000  0.6905504800000000   0.7870782000000001  0.2908334600000000  0.9856556300000000   0.2870782000000000  0.2091665400000000  0.0143443700000000   0.7129217999999999  0.7091665400000000  0.4856556300000000   0.2129218000000000  0.7908334600000000  0.5143443700000000   0.2129218000000000  0.7091665400000000  0.0143443700000000   0.7129217999999999  0.7908334600000000  0.9856556300000000   0.2870782000000000  0.2908334600000000  0.5143443700000000   0.9068423000000000  0.5217781200000000  0.3248137300000000   0.7870782000000001  0.2091665400000000  0.4856556300000000   0.2535662500000000  0.1360700000000000  0.7758960400000000   0.7464337500000000  0.6360700000000000  0.7241039600000000   0.2464337500000000  0.8639300000000000  0.2758960400000000   0.2464337500000000  0.6360700000000000  0.7758960400000000   0.7464337500000000  0.8639300000000000  0.2241039600000000   0.2535662500000000  0.3639300000000000  0.2758960400000000   0.7535662500000000  0.1360700000000000  0.7241039600000000   0.6175531599999999  0.0659350300000000  0.9431556400000000   0.1175531600000000  0.4340649700000000  0.0568443600000000   0.8824468400000000  0.9340649700000000  0.4431556400000000   0.3824468400000000  0.5659350300000000  0.5568443599999999   0.3824468400000000  0.9340649700000000  0.0568443600000000   0.8824468400000000  0.5659350300000000  0.9431556400000000   0.1175531600000000  0.0659350300000000  0.5568443599999999   0.6175531599999999  0.4340649700000000  0.4431556400000000   0.9068423000000000  0.9782218800000000  0.8248137300000000   0.4068423000000000  0.5217781200000000  0.1751862700000000   0.5931577000000000  0.0217781200000000  0.3248137300000000   0.0931577000000000  0.4782218800000000  0.6751862700000000   0.0931577000000000  0.0217781200000000  0.1751862700000000   0.5931577000000000  0.4782218800000000  0.8248137300000000   0.4068423000000000  0.9782218800000000  0.6751862700000000   0.7535662500000000  0.3639300000000000  0.2241039600000000   0.5575382500000000  0.5917917900000000  0.3586156100000000   0.0575382500000000  0.9082082100000000  0.6413843900000000   0.9424617500000000  0.4082082100000000  0.8586156100000000   0.4424617500000000  0.0917917900000000  0.1413843900000000   0.4424617500000000  0.4082082100000000  0.6413843900000000   0.9424617500000000  0.0917917900000000  0.3586156100000000   0.0575382500000000  0.5917917900000000  0.1413843900000000   0.5575382500000000  0.9082082100000000  0.8586156100000000   0.8954560200000000  0.2692759900000000  0.1326645000000000   0.3954560200000000  0.2307240100000000  0.8673355000000000   0.6045439800000000  0.7307240100000000  0.6326645000000000   0.1045439800000000  0.7692759900000000  0.3673355000000000   0.1045439800000000  0.7307240100000000  0.8673355000000000   0.6045439800000000  0.7692759900000000  0.1326645000000000   0.3954560200000000  0.2692759900000000  0.3673355000000000   0.8954560200000000  0.2307240100000000  0.6326645000000000   0.8561026600000000  0.4134395200000000  0.3768760800000000   0.3561026600000000  0.0865604800000000  0.6231239200000001   0.6438973400000000  0.5865604799999999  0.8768760799999999   0.1438973400000000  0.9134395200000001  0.1231239200000000   0.1438973400000000  0.5865604799999999  0.6231239200000001   0.6438973400000000  0.9134395200000001  0.3768760800000000   0.3561026600000000  0.4134395200000000  0.1231239200000000   0.8561026600000000  0.0865604800000000  0.8768760799999999vasp-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     3     1     2 0.000 0.000 0.000