# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8fe2680-76e9-4bf7-8120-036f2789aa32/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 CaTe3O8 / C2/c (15) / materials id 15511](https://mdr.nims.go.jp/datasets/2a647248-9181-4d0a-a8b0-162cc0d492df)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</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    12.3611966899999999    0.0000000000000000    0.0016602000000000     0.0000000000000000    5.6710435199999996    0.0000000000000000    -4.4785335000000002    0.0000000000000000    9.0686472400000007 O Ca Te  32   4  12Direct   0.8185756900000000  0.3947147500000000  0.0901237100000000   0.1814243100000000  0.3947147500000000  0.4098762900000000   0.1814243100000000  0.6052852500000000  0.9098762900000000   0.8185756900000000  0.6052852500000000  0.5901237100000001   0.8968772300000000  0.9040328700000000  0.0934397400000000   0.1031227700000000  0.9040328700000000  0.4065602600000000   0.1031227700000000  0.0959671300000000  0.9065602600000000   0.8968772300000000  0.0959671300000000  0.5934397400000000   0.9169090100000000  0.2252120200000000  0.3407979700000000   0.5830909900000000  0.7252120200000001  0.1592020300000000   0.0830909900000000  0.7747879799999999  0.6592020300000000   0.4169090100000000  0.2747879800000000  0.8407979700000000   0.3934433800000000  0.7417558300000000  0.8763103900000000   0.1065566200000000  0.2417558300000000  0.6236896100000000   0.6065566200000000  0.2582441700000000  0.1236896100000000   0.8934433800000000  0.7582441700000000  0.3763103900000000   0.3185756900000000  0.8947147500000000  0.0901237100000000   0.6814243099999999  0.8947147500000000  0.4098762900000000   0.6814243099999999  0.1052852500000000  0.9098762900000000   0.3185756900000000  0.1052852500000000  0.5901237100000001   0.3968772300000000  0.4040328700000000  0.0934397400000000   0.6031227699999999  0.4040328700000000  0.4065602600000000   0.6031227699999999  0.5959671300000000  0.9065602600000000   0.3968772300000000  0.5959671300000000  0.5934397400000000   0.4169090100000000  0.7252120200000001  0.3407979700000000   0.0830909900000000  0.2252120200000000  0.1592020300000000   0.5830909900000000  0.2747879800000000  0.6592020300000000   0.9169090100000000  0.7747879799999999  0.8407979700000000   0.8934433800000000  0.2417558300000000  0.8763103900000000   0.6065566200000000  0.7417558300000000  0.6236896100000000   0.1065566200000000  0.7582441700000000  0.1236896100000000   0.3934433800000000  0.2582441700000000  0.3763103900000000   0.0000000000000000  0.5639282200000000  0.2500000000000000   0.0000000000000000  0.4360717800000000  0.7500000000000000   0.5000000000000000  0.0639282200000000  0.2500000000000000   0.5000000000000000  0.9360717800000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2781389000000000  0.4127906100000000  0.6401942800000000   0.2218611000000000  0.9127906100000001  0.8598057200000000   0.7218610999999999  0.5872093899999999  0.3598057200000000   0.7781389000000000  0.0872093900000000  0.1401942800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7781389000000000  0.9127906100000001  0.6401942800000000   0.7218610999999999  0.4127906100000000  0.8598057200000000   0.2218611000000000  0.0872093900000000  0.3598057200000000   0.2781389000000000  0.5872093899999999  0.1401942800000000vasp-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