# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b074db01-0d03-4e9c-b945-aa77619552a9/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 NaSn4(PO4)3 / R3c (161) / materials id 6226](https://mdr.nims.go.jp/datasets/6f427665-5afd-4866-a575-d4c5c8f711f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  18</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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 Na P Sn   1.0     9.5302450600000004    0.0000000000000000    0.0000000000000000    -4.7651225400000001    8.2534343299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.2020617700000003 O Na P Sn  72   6  18  24Direct   0.7091843400000000  0.7726656700000000  0.0587399900000000   0.5606676600000000  0.9574823300000000  0.2254066600000000   0.3612906600000000  0.2088841800000000  0.0137712300000000   0.8475935200000000  0.6387093400000000  0.0137712300000000   0.7911158200000000  0.1524064800000000  0.0137712300000000   0.1244491600000000  0.3053760000000000  0.1804379000000000   0.1809268600000000  0.8755508400000001  0.1804379000000000   0.6946240000000000  0.8190731400000000  0.1804379000000000   0.9732933300000000  0.8152967400000000  0.2562156200000000   0.8420034199999999  0.0267066700000000  0.2562156200000000   0.1847032600000000  0.1579965800000000  0.2562156200000000   0.8513699299999999  0.3600400100000000  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0.7859588000000000  0.7361165100000000   0.1114678500000000  0.3255090700000000  0.7361165100000000   0.2140412000000000  0.8885321500000000  0.7361165100000000   0.4694293400000000  0.0777720000000000  0.2759006400000000   0.9222280000000000  0.3916573600000000  0.2759006400000000   0.6083426400000000  0.5305706600000000  0.2759006400000000   0.2750093100000000  0.4111053300000000  0.1092339700000000   0.1360960100000000  0.7249906900000000  0.1092339700000000   0.5888946700000000  0.8639039900000001  0.1092339700000000   0.0000000000000000  0.0000000000000000  0.3113473000000000   0.6666666700000000  0.3333333300000000  0.1446806300000000   0.1360960100000000  0.4111053300000000  0.6092339700000000   0.5888946700000000  0.7249906900000000  0.6092339700000000   0.2750093100000000  0.8639039900000001  0.6092339700000000   0.9416759800000000  0.7444386599999999  0.4425673100000000   0.8027626800000001  0.0583240200000000  0.4425673100000000   0.2555613400000000  0.1972373200000000  0.4425673100000000   0.6666666700000000  0.3333333300000000  0.6446806300000000   0.3333333300000000  0.6666666700000000  0.4780139700000000   0.8027626800000001  0.7444386599999999  0.9425673100000000   0.2555613400000000  0.0583240200000000  0.9425673100000000   0.9416759800000000  0.1972373200000000  0.9425673100000000   0.6083426400000000  0.0777720000000000  0.7759006400000000   0.4694293400000000  0.3916573600000000  0.7759006400000000   0.9222280000000000  0.5305706600000000  0.7759006400000000   0.3333333300000000  0.6666666700000000  0.9780139700000000   0.0000000000000000  0.0000000000000000  0.8113473000000000vasp-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     1 0.000 0.000 0.000