# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4bbf3f1-da6e-412b-8e46-240e172c44c4/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 Y7ReO14 / Pnnm (58) / materials id 38807](https://mdr.nims.go.jp/datasets/675d1cd9-9929-4e84-9e89-0e5d18c6a5ef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 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>   4</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  28</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Re Y   1.0     7.5052519899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5144361899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4543162499999998 O Re Y  28   2  14Direct   0.2352038200000000  0.3642612800000000  0.5000000000000000   0.5080694500000000  0.6343132000000000  0.7694459100000000   0.2647961800000000  0.8642612800000000  0.0000000000000000   0.2257617500000000  0.5829560800000000  0.0000000000000000   0.7247009300000000  0.8645089400000000  0.0000000000000000   0.5080694500000000  0.6343132000000000  0.2305540900000000   0.9919305500000000  0.1343132000000000  0.2694459100000000   0.0080694500000000  0.8656868000000000  0.2694459100000000   0.5645182200000001  0.1126073400000000  0.3184247000000000   0.4354817800000000  0.8873926599999999  0.3184247000000000   0.7257617500000000  0.9170439200000000  0.5000000000000000   0.2247009300000000  0.6354910600000000  0.5000000000000000   0.7752990700000000  0.3645089400000000  0.5000000000000000   0.2742382500000000  0.0829560800000000  0.5000000000000000   0.4354817800000000  0.8873926599999999  0.6815753000000000   0.5645182200000001  0.1126073400000000  0.6815753000000000   0.9919305500000000  0.1343132000000000  0.7305540900000000   0.0080694500000000  0.8656868000000000  0.7305540900000000   0.4919305500000000  0.3656868000000000  0.7694459100000000   0.9354817800000000  0.6126073400000001  0.8184247000000000   0.0645182200000000  0.3873926600000000  0.8184247000000000   0.2752990700000000  0.1354910600000000  0.0000000000000000   0.7352038200000000  0.1357387200000000  0.0000000000000000   0.7742382500000000  0.4170439200000000  0.0000000000000000   0.0645182200000000  0.3873926600000000  0.1815753000000000   0.9354817800000000  0.6126073400000001  0.1815753000000000   0.4919305500000000  0.3656868000000000  0.2305540900000000   0.7647961800000000  0.6357387200000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2616731900000000  0.2352240300000000  0.7324569700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2383268100000000  0.7352240299999999  0.2324569700000000   0.2616731900000000  0.2352240300000000  0.2675430300000000   0.7383268100000000  0.7647759700000000  0.2675430300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7616731900000000  0.2647759700000000  0.7675430300000000   0.7383268100000000  0.7647759700000000  0.7324569700000000   0.2383268100000000  0.7352240299999999  0.7675430300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7616731900000000  0.2647759700000000  0.2324569700000000vasp-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     2     3 0.000 0.000 0.000