# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c727e2f-ad59-4400-8dc7-7f3493b31621/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 NaSmSe2O7 / P2_1/c (14) / materials id 559160](https://mdr.nims.go.jp/datasets/5a332c33-848a-4715-ac35-49011ed247ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Na Sm Se O   1.0    10.7226178999999995    0.0000000000000000    0.0085001800000000     0.0000000000000000    6.9030649799999999    0.0000000000000000    -0.1881305600000000    0.0000000000000000    8.1940601799999992 Na Sm Se O   4   4   8  28Direct   0.9368645300000000  0.6273368100000001  0.1888095900000000   0.0631354700000000  0.1273368100000000  0.3111904100000000   0.0631354700000000  0.3726631900000000  0.8111904100000000   0.9368645300000000  0.8726631900000000  0.6888095900000000   0.5832730900000000  0.1504234600000000  0.8053535100000000   0.4167269100000000  0.6504234600000001  0.6946464900000000   0.4167269100000000  0.8495765399999999  0.1946464900000000   0.5832730900000000  0.3495765400000000  0.3053535100000000   0.6701466100000000  0.6726975500000000  0.9437390200000000   0.6701466100000000  0.8273024500000000  0.4437390200000000   0.3298533900000000  0.3273024500000000  0.0562609800000000   0.1620204000000000  0.8582369599999999  0.9559345100000000   0.3298533900000000  0.1726975500000000  0.5562609800000000   0.1620204000000000  0.6417630400000001  0.4559345100000000   0.8379795999999999  0.3582369600000000  0.5440654899999999   0.8379795999999999  0.1417630400000000  0.0440654900000000   0.3068015400000000  0.7740126100000000  0.9226972500000000   0.4515583400000000  0.1583501500000000  0.0656777000000000   0.3410138700000000  0.1186362200000000  0.3554579300000000   0.6931984600000001  0.2740126100000000  0.5773027500000000   0.4111247600000000  0.9946959900000000  0.6625767000000000   0.8093665600000000  0.4414860100000000  0.3547165200000000   0.8795850400000000  0.5295280600000001  0.6744946800000000   0.4111247600000000  0.5053040100000000  0.1625767000000000   0.1906334400000000  0.5585139900000000  0.6452834800000000   0.3410138700000000  0.3813637800000000  0.8554579300000000   0.5484416600000002  0.8416498500000000  0.9343223000000000   0.3068015400000000  0.7259873900000000  0.4226972500000000   0.8093665600000000  0.0585139900000000  0.8547165200000000   0.0558219400000000  0.6846905999999999  0.9518494100000000   0.6589861299999999  0.8813637800000000  0.6445420700000000   0.6589861299999999  0.6186362200000000  0.1445420700000000   0.8795850400000000  0.9704719400000000  0.1744946800000000   0.5888752400000000  0.4946959900000000  0.8374233000000000   0.4515583400000000  0.3416498500000000  0.5656777000000000   0.1906334400000000  0.9414860100000000  0.1452834800000000   0.5484416600000002  0.6583501500000000  0.4343223000000000   0.9441780600000000  0.1846906000000000  0.5481505900000000   0.1204149600000000  0.0295280600000000  0.8255053200000000   0.0558219400000000  0.8153094000000000  0.4518494100000000   0.1204149600000000  0.4704719400000000  0.3255053200000000   0.5888752400000000  0.0053040100000000  0.3374233000000000   0.6931984600000001  0.2259873900000000  0.0773027500000000   0.9441780600000000  0.3153094000000000  0.0481505900000000vasp-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