# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/191e01d7-98b2-4f20-8c8d-4adb4ac5f921/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 Sm3TaO7 / Pnma (62) / materials id 770927](https://mdr.nims.go.jp/datasets/99c18190-95aa-45be-bc66-7d5defad57fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Sm Ta O   1.0     7.4869938899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7229379700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5586814799999997 Sm Ta O  12   4  28Direct   0.9865233500000000  0.2500000000000000  0.2078566000000000   0.7487024500000000  0.5235985000000001  0.0423912000000000   0.7487024500000000  0.9764015000000000  0.0423912000000000   0.7512975500000000  0.0235985000000000  0.5423912000000000   0.7512975500000000  0.4764015000000000  0.5423912000000000   0.5134766500000000  0.7500000000000000  0.7078565999999999   0.4865233500000000  0.2500000000000000  0.2921434000000000   0.2487024500000000  0.5235985000000001  0.4576088000000000   0.2487024500000000  0.9764015000000000  0.4576088000000000   0.2512975500000000  0.0235985000000000  0.9576088000000000   0.2512975500000000  0.4764015000000000  0.9576088000000000   0.0134766500000000  0.7500000000000000  0.7921434000000001   0.0015831900000000  0.7500000000000000  0.2496766000000000   0.4984168100000000  0.2500000000000000  0.7496766000000000   0.5015831900000001  0.7500000000000000  0.2503234000000000   0.9984168100000000  0.2500000000000000  0.7503234000000000   0.9624348900000000  0.1262361300000000  0.9512489200000001   0.9624348900000000  0.3737638700000000  0.9512489200000001   0.9564240600000000  0.6121832600000000  0.4086904300000000   0.9564240600000000  0.8878167400000000  0.4086904300000000   0.7527310400000000  0.2500000000000000  0.6664773600000000   0.7426195200000000  0.1175102300000000  0.2711416000000000   0.7426195200000000  0.3824897700000000  0.2711416000000000   0.7573804800000000  0.6175102299999999  0.7711416000000000   0.7573804800000000  0.8824897700000001  0.7711416000000000   0.7472689600000000  0.7500000000000000  0.1664773600000000   0.5435759400000000  0.1121832600000000  0.9086904300000000   0.5435759400000000  0.3878167400000000  0.9086904300000000   0.5375651100000001  0.6262361300000000  0.4512489200000000   0.5375651100000001  0.8737638700000000  0.4512489200000000   0.4624348900000000  0.1262361300000000  0.5487510799999999   0.4624348900000000  0.3737638700000000  0.5487510799999999   0.4564240600000000  0.6121832600000000  0.0913095700000000   0.4564240600000000  0.8878167400000000  0.0913095700000000   0.2527310400000000  0.2500000000000000  0.8335226400000000   0.2426195200000000  0.1175102300000000  0.2288584000000000   0.2426195200000000  0.3824897700000000  0.2288584000000000   0.2573804800000000  0.6175102299999999  0.7288584000000000   0.2573804800000000  0.8824897700000001  0.7288584000000000   0.2472689600000000  0.7500000000000000  0.3335226400000000   0.0435759400000000  0.1121832600000000  0.5913095700000000   0.0435759400000000  0.3878167400000000  0.5913095700000000   0.0375651100000000  0.6262361300000000  0.0487510800000000   0.0375651100000000  0.8737638700000000  0.0487510800000000vasp-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