# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/24096854-48a7-4e23-ab32-fc4f51c0e86e/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 CaTe2O5 / P2_1/c (14) / materials id 5040](https://mdr.nims.go.jp/datasets/980115ae-cc7e-4f41-9b7b-3c96a8477a84)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Te   1.0     9.3769568099999994    0.0000000000000000   -0.0623690600000000     0.0000000000000000    5.6720756799999998    0.0000000000000000    -4.5644806600000001    0.0000000000000000   10.0215193399999993 O Ca Te  20   4   8Direct   0.5202297800000000  0.1056795800000000  0.9057134099999999   0.4797702200000000  0.6056795800000000  0.5942865900000001   0.4797702200000000  0.8943204200000000  0.0942865900000000   0.5202297800000000  0.3943204200000000  0.4057134100000000   0.7988166000000000  0.4697941900000000  0.6551596800000000   0.2011834000000000  0.9697941900000000  0.8448403200000000   0.2011834000000000  0.5302058100000000  0.3448403200000000   0.7988166000000000  0.0302058100000000  0.1551596800000000   0.7737190200000000  0.9033741200000001  0.8998865800000000   0.2262809800000000  0.4033741200000000  0.6001134200000000   0.2262809800000000  0.0966258800000000  0.1001134200000000   0.7737190200000000  0.5966258799999999  0.3998865800000000   0.8533335800000000  0.5014894500000000  0.2065789800000000   0.1466664200000000  0.0014894500000000  0.2934210200000000   0.1466664200000000  0.4985105500000000  0.7934210200000000   0.8533335800000000  0.9985105500000000  0.7065789800000000   0.8849673500000000  0.1468203000000000  0.4128801600000000   0.1150326500000000  0.6468203000000000  0.0871198400000000   0.1150326500000000  0.8531797000000000  0.5871198399999999   0.8849673500000000  0.3531797000000000  0.9128801600000001   0.9796276700000000  0.8008826099999999  0.3605784100000000   0.0203723300000000  0.3008826100000000  0.1394215900000000   0.0203723300000000  0.1991173900000000  0.6394215900000000   0.9796276700000000  0.6991173900000001  0.8605784100000000   0.7345134700000000  0.1795188400000000  0.7747999700000000   0.2654865300000000  0.6795188400000001  0.7252000300000000   0.2654865300000000  0.8204811599999999  0.2252000300000000   0.7345134700000000  0.3204811600000000  0.2747999700000000   0.6515842600000000  0.6477342400000000  0.5111525200000000   0.3484157400000000  0.1477342400000000  0.9888474800000000   0.3484157400000000  0.3522657600000000  0.4888474800000000   0.6515842600000000  0.8522657600000000  0.0111525200000000vasp-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     2 0.000 0.000 0.000