# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22760db4-a212-4b82-8c86-3d094e8d64c1/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 NaSn2(PO4)3 / R-3c (167) / materials id 22163](https://mdr.nims.go.jp/datasets/b9cfe1b9-30b7-45d6-97fd-268a7dd83ba1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>  12</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     8.6909765399999994    0.0000000000000000    0.0000000000000000    -4.3454882599999998    7.5266064600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.3353910400000011 O Na P Sn  72   6  18  12Direct   0.3556055600000000  0.8547859600000001  0.0813101600000000   0.1452140400000000  0.5008195799999999  0.0813101600000000   0.4991804200000000  0.6443944400000000  0.0813101600000000   0.1881192900000000  0.0222722200000000  0.0853565100000000   0.9777277800000000  0.1658470900000000  0.0853565100000000   0.8341529100000000  0.8118807100000001  0.0853565100000000   0.3110611100000000  0.4785473800000000  0.2520231700000000   0.5214526200000000  0.8325137499999999  0.2520231700000000   0.1674862500000000  0.6889388900000000  0.2520231700000000   0.4785473800000000  0.3110611100000000  0.2479768300000000   0.6889388900000000  0.1674862500000000  0.2479768300000000   0.8325137499999999  0.5214526200000000  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0.2925826100000000  0.7500000000000000   0.6259159400000001  0.9592492800000000  0.9166666700000000   0.7074173900000000  0.7074173900000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.3120986800000000   0.6666666700000000  0.3333333300000000  0.1879013200000000   0.0000000000000000  0.0000000000000000  0.1454320200000000   0.3333333300000000  0.6666666700000000  0.0212346500000000   0.0000000000000000  0.0000000000000000  0.6454320200000000   0.3333333300000000  0.6666666700000000  0.5212346500000000   0.6666666700000000  0.3333333300000000  0.4787653500000000   0.0000000000000000  0.0000000000000000  0.3545679800000000   0.6666666700000000  0.3333333300000000  0.9787653500000000   0.0000000000000000  0.0000000000000000  0.8545679800000000   0.3333333300000000  0.6666666700000000  0.8120986800000000   0.6666666700000000  0.3333333300000000  0.6879013199999999vasp-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     3     1 0.000 0.000 0.000