# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96eeaa2e-e6c6-4ee5-9cc8-363a3e231492/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 Sn3PO4F3 / R3 (146) / materials id 546757](https://mdr.nims.go.jp/datasets/95cf0d7e-a0e5-4afc-bfd0-b0c62027670f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  27</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   9</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 F Sn O P   1.0    11.8087335299999996   -0.0000001400000000    0.0000000000000000    -5.9043666500000000   10.2266633000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6124910600000000 F Sn O P   9   9  12   3Direct   0.8621872900000001  0.2629179800000000  0.7746835400000001   0.0704153500000000  0.2659359500000000  0.4413502100000000   0.0673973800000000  0.4711460500000000  0.1080168700000000   0.5288539500000000  0.5962513199999999  0.1080168700000000   0.7370820200000000  0.5992692800000000  0.7746835400000001   0.7340640500000000  0.8044793800000000  0.4413502100000000   0.1955206200000000  0.9295846500000000  0.4413502100000000   0.4037486800000000  0.9326026199999999  0.1080168700000000   0.4007307200000000  0.1378127100000000  0.7746835400000001   0.2090185300000000  0.7800490300000000  0.1505875700000000   0.8866176300000000  0.7623028700000000  0.4839209100000000   0.9043638000000001  0.4576481400000000  0.8172542400000000   0.8756851999999999  0.1133823700000000  0.4839209100000000   0.5532843000000001  0.0956362000000000  0.8172542400000000   0.5710304600000000  0.7909814700000000  0.1505875700000000   0.5423518600000000  0.4467157000000000  0.8172542400000000   0.2199509700000000  0.4289695400000000  0.1505875700000000   0.2376971300000000  0.1243148000000000  0.4839209100000000   0.6666666700000000  0.3333333300000000  0.6683927400000000   0.2602425700000000  0.7381196200000000  0.5646763299999999   0.8112103700000000  0.4064240900000000  0.2313429900000000   0.9285470400000000  0.8554562900000000  0.8980096600000000   0.3333333300000000  0.6666666700000000  0.0017260800000000   0.9269092400000000  0.0714529600000000  0.8980096600000000   0.4778770400000000  0.7397574300000000  0.5646763299999999   0.5952137100000000  0.1887896300000000  0.2313429900000000   0.0000000000000000  0.0000000000000000  0.3350594100000000   0.5935759100000000  0.4047862900000000  0.2313429900000000   0.1445437100000000  0.0730907600000000  0.8980096600000000   0.2618803800000000  0.5221229600000000  0.5646763299999999   0.3333333300000000  0.6666666700000000  0.6607669100000000   0.0000000000000000  0.0000000000000000  0.9941002500000000   0.6666666700000000  0.3333333300000000  0.3274335800000000vasp-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     4 0.000 0.000 0.000