# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f64fb7d7-868d-4595-942b-d267b5c6ffff/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 SnP2O7 / P2_1/c (14) / materials id 766434](https://mdr.nims.go.jp/datasets/a09a4da2-b5c3-407a-810f-2e60b61ca39b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  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 Sn P O   1.0     8.2474711200000002    0.0000000000000000    0.0040298400000000     0.0000000000000000    5.2278010799999999    0.0000000000000000    -4.4093480700000001    0.0000000000000000   12.7432983499999999 Sn P O   4   8  28Direct   0.2682863500000000  0.2524976100000000  0.3532028500000000   0.2682863500000000  0.2475023900000000  0.8532028500000000   0.7317136500000000  0.7524976100000000  0.1467971500000000   0.7317136500000000  0.7475023900000000  0.6467971500000000   0.8255827200000000  0.2275608100000000  0.8009349200000000   0.6992840800000000  0.2413052800000000  0.9803405200000000   0.3007159200000000  0.7413052800000000  0.5196594800000001   0.1744172800000000  0.7275608099999999  0.6990650800000000   0.8255827200000000  0.2724391900000000  0.3009349200000000   0.6992840800000000  0.2586947200000000  0.4803405200000000   0.3007159200000000  0.7586947200000000  0.0196594800000000   0.1744172800000000  0.7724391900000001  0.1990650800000000   0.7407213100000001  0.9651234100000000  0.7734461100000000   0.8360814400000001  0.2768240600000000  0.9200929400000000   0.7144106600000000  0.4380752400000000  0.7336859800000000   0.4743773700000000  0.8074715200000000  0.5985376600000001   0.7113457100000000  0.9618035700000001  0.0158616800000000   0.2886542900000000  0.4618035700000000  0.4841383200000000   0.5256226300000000  0.3074715200000000  0.9014623400000000   0.2383229300000000  0.9234543900000000  0.4275272400000000   0.9914400000000000  0.7703421800000000  0.1991904300000000   0.2855893400000000  0.9380752400000000  0.7663140200000000   0.1639185600000000  0.7768240600000000  0.5799070600000000   0.2592786900000000  0.4651234100000000  0.7265538899999999   0.0085600000000000  0.2703421800000000  0.3008095700000000   0.7616770700000000  0.4234543900000000  0.0724727600000000   0.2383229300000000  0.5765456099999999  0.9275272400000000   0.9914400000000000  0.7296578200000000  0.6991904300000000   0.7407213100000001  0.5348765900000000  0.2734461100000000   0.8360814400000001  0.2231759400000000  0.4200929400000000   0.7144106600000000  0.0619247600000000  0.2336859800000000   0.0085600000000000  0.2296578200000000  0.8008095700000000   0.7616770700000000  0.0765456100000000  0.5724727600000000   0.4743773700000000  0.6925284800000000  0.0985376600000000   0.7113457100000000  0.5381964299999999  0.5158616800000000   0.2886542900000000  0.0381964300000000  0.9841383200000000   0.5256226300000000  0.1925284800000000  0.4014623400000000   0.2855893400000000  0.5619247600000000  0.2663140200000000   0.1639185600000000  0.7231759400000000  0.0799070600000000   0.2592786900000000  0.0348765900000000  0.2265538900000000vasp-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     4     2 0.000 0.000 0.000