# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47a5208a-42da-447c-ba4f-dc2efdf28064/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 Sm2ReO5 / P4/n (85) / materials id 17741](https://mdr.nims.go.jp/datasets/8bc4ec9d-18bd-4bd2-bbd7-e70b3c3df168)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 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 Sm Re   1.0     8.5917817299999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5917817299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7187591199999996 O Sm Re  20   8   4Direct   0.5898955500000000  0.2015956200000000  0.3940126300000000   0.2984043800000000  0.0898955500000000  0.3940126300000000   0.7015956200000000  0.9101044500000000  0.3940126300000000   0.4101044500000000  0.7984043800000000  0.3940126300000000   0.9101044500000000  0.2984043800000000  0.6059873700000000   0.2015956200000000  0.4101044500000000  0.6059873700000000   0.7984043800000000  0.5898955500000000  0.6059873700000000   0.0898955500000000  0.7015956200000000  0.6059873700000000   0.4090652800000000  0.2019812600000000  0.8992428700000000   0.2980187400000000  0.9090652800000000  0.8992428700000000   0.7019812599999999  0.0909347200000000  0.8992428700000000   0.5909347200000000  0.7980187400000001  0.8992428700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9090652800000000  0.7019812599999999  0.1007571300000000   0.7980187400000001  0.4090652800000000  0.1007571300000000   0.2019812600000000  0.5909347200000000  0.1007571300000000   0.0909347200000000  0.2980187400000000  0.1007571300000000   0.1497237100000000  0.8571577100000000  0.2496159000000000   0.6428422899999999  0.6497237100000000  0.2496159000000000   0.3571577100000000  0.3502762900000000  0.2496159000000000   0.8502762900000000  0.1428422900000000  0.2496159000000000   0.6497237100000000  0.3571577100000000  0.7503841000000000   0.1428422900000000  0.1497237100000000  0.7503841000000000   0.8571577100000000  0.8502762900000000  0.7503841000000000   0.3502762900000000  0.6428422899999999  0.7503841000000000   0.0000000000000000  0.5000000000000000  0.1521557800000000   0.5000000000000000  0.0000000000000000  0.8478442200000000   0.0000000000000000  0.5000000000000000  0.5463716300000000   0.5000000000000000  0.0000000000000000  0.4536283700000000vasp-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     2     3 0.000 0.000 0.000