# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/09b68749-45be-48dd-90ac-61ab122ae52f/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 Sm2SiTeO4 / P2_1/c (14) / materials id 17812](https://mdr.nims.go.jp/datasets/07f19409-f39d-4739-bd35-81c55af80ddb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Si Te Sm   1.0     9.6965366500000005    0.0000000000000000    0.0285984000000000     0.0000000000000000    6.3122299799999997    0.0000000000000000    -0.7913732700000000    0.0000000000000000    8.5685007800000008 O Si Te Sm  16   4   4   8Direct   0.7502884000000000  0.1339386200000000  0.0903944000000000   0.2497116000000000  0.6339386200000000  0.4096056000000000   0.2497116000000000  0.8660613800000000  0.9096056000000000   0.7502884000000000  0.3660613800000000  0.5903944000000000   0.6594800100000000  0.4935351600000000  0.1845912900000000   0.3405199900000000  0.9935351600000000  0.3154087100000000   0.3405199900000000  0.5064648400000000  0.8154087100000000   0.6594800100000000  0.0064648400000000  0.6845912900000000   0.6236531100000000  0.1356801400000000  0.3710063200000000   0.5235389100000001  0.8071929400000000  0.9221749600000000   0.3763468900000000  0.8643198599999999  0.6289936800000000   0.6236531100000000  0.3643198600000000  0.8710063200000000   0.5235389100000001  0.6928070600000000  0.4221749600000000   0.4764610900000000  0.1928070600000000  0.0778250400000000   0.4764610900000000  0.3071929400000000  0.5778250400000000   0.3763468900000000  0.6356801400000001  0.1289936800000000   0.6249536700000000  0.1910365400000000  0.5562073900000000   0.3750463300000000  0.8089634600000000  0.4437926100000000   0.3750463300000000  0.6910365400000000  0.9437926100000000   0.6249536700000000  0.3089634600000000  0.0562073900000000   0.0911613700000000  0.2886469100000000  0.1174874600000000   0.9088386300000000  0.7886469100000000  0.3825125400000000   0.9088386300000000  0.7113530900000000  0.8825125400000000   0.0911613700000000  0.2113530900000000  0.6174874600000000   0.1537444700000000  0.6953308600000000  0.6647582400000001   0.1537444700000000  0.8046691400000000  0.1647582400000000   0.8462555300000000  0.3046691400000000  0.3352417600000000   0.8462555300000000  0.1953308600000000  0.8352417599999999   0.6065975600000000  0.8482547499999999  0.1939816500000000   0.3934024400000000  0.3482547500000000  0.3060183500000000   0.3934024400000000  0.1517452500000000  0.8060183500000000   0.6065975600000000  0.6517452500000001  0.6939816500000000vasp-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