# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4e701f49-1bb7-4d56-9451-01cab20c1966/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 SrSn(PO4)2 / C2/c (15) / materials id 862718](https://mdr.nims.go.jp/datasets/e352d2bc-e619-4923-8ff9-1685a9fd334a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 Sr Sn P O   1.0    16.7553625500000010    0.0000000000000000   -0.1344629300000000     0.0000000000000000    5.2427921599999996    0.0000000000000000    -3.5332615399999998    0.0000000000000000    7.3272275699999998 Sr Sn P O   4   4   8  32Direct   0.0000000000000000  0.8267286300000000  0.2500000000000000   0.0000000000000000  0.1732713700000000  0.7500000000000000   0.5000000000000000  0.3267286300000000  0.2500000000000000   0.5000000000000000  0.6732713699999999  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.6411826700000001  0.7627067000000000  0.2569445000000000   0.8588173299999999  0.2627067000000000  0.2430555000000000   0.8588173299999999  0.7372932999999999  0.7430555000000000   0.6411826700000001  0.2372933000000000  0.7569445000000000   0.1411826700000000  0.2627067000000000  0.2569445000000000   0.3588173300000000  0.7627067000000000  0.2430555000000000   0.3588173300000000  0.2372933000000000  0.7430555000000000   0.1411826700000000  0.7372932999999999  0.7569445000000000   0.7217118300000001  0.7725261100000000  0.2145055600000000   0.7782881699999999  0.2725261100000000  0.2854944400000000   0.7782881699999999  0.7274738900000000  0.7854944400000000   0.7217118300000001  0.2274738900000000  0.7145055600000000   0.5505816000000000  0.7176912100000000  0.0985399600000000   0.9494184000000000  0.2176912100000000  0.4014600400000000   0.9494184000000000  0.7823087900000000  0.9014600400000000   0.5505816000000000  0.2823087900000000  0.5985399600000000   0.6399413600000000  0.0228602800000000  0.3517907900000000   0.8600586400000000  0.5228602800000000  0.1482092100000000   0.8600586400000000  0.4771397200000000  0.6482092100000000   0.6399413600000000  0.9771397200000000  0.8517907900000000   0.6580615500000000  0.5427143300000000  0.3994333300000000   0.8419384500000000  0.0427143300000000  0.1005666700000000   0.8419384500000000  0.9572856700000000  0.6005666700000001   0.6580615500000000  0.4572856700000000  0.8994333300000000   0.2217118300000000  0.2725261100000000  0.2145055600000000   0.2782881700000000  0.7725261100000000  0.2854944400000000   0.2782881700000000  0.2274738900000000  0.7854944400000000   0.2217118300000000  0.7274738900000000  0.7145055600000000   0.0505816000000000  0.2176912100000000  0.0985399600000000   0.4494184000000000  0.7176912100000000  0.4014600400000000   0.4494184000000000  0.2823087900000000  0.9014600400000000   0.0505816000000000  0.7823087900000000  0.5985399600000000   0.1399413600000000  0.5228602800000000  0.3517907900000000   0.3600586400000000  0.0228602800000000  0.1482092100000000   0.3600586400000000  0.9771397200000000  0.6482092100000000   0.1399413600000000  0.4771397200000000  0.8517907900000000   0.1580615500000000  0.0427143300000000  0.3994333300000000   0.3419384500000000  0.5427143300000000  0.1005666700000000   0.3419384500000000  0.4572856700000000  0.6005666700000001   0.1580615500000000  0.9572856700000000  0.8994333300000000vasp-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     1     4     3 0.000 0.000 0.000