# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/281e6bbc-42b6-43fa-b017-22a7d2257975/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 Sn2PCO6 / P2_1/c (14) / materials id 559291](https://mdr.nims.go.jp/datasets/ea9cafdc-117b-47c5-8635-057e8163040e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</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 C O   1.0     4.7058313199999997    0.0000000000000000   -0.0332261700000000     0.0000000000000000    5.8378500600000001    0.0000000000000000    -2.0430611800000000    0.0000000000000000   22.0506809100000005 Sn P C O   8   4   4  24Direct   0.2531673200000000  0.8432021500000000  0.6822624600000000   0.7691446200000001  0.8847318500000000  0.9312759500000000   0.2308553800000000  0.1152681500000000  0.0687240500000000   0.7468326800000000  0.3432021500000000  0.8177375400000000   0.7468326800000000  0.1567978500000000  0.3177375400000000   0.2531673200000000  0.6567978500000000  0.1822624600000000   0.2308553800000000  0.3847318500000000  0.5687240499999999   0.7691446200000001  0.6152681500000000  0.4312759500000000   0.7822227100000000  0.2615832700000000  0.1724994400000000   0.2177772900000000  0.7615832700000000  0.3275005600000000   0.2177772900000000  0.7384167300000000  0.8275005600000001   0.7822227100000000  0.2384167300000000  0.6724994399999999   0.5607613900000000  0.0847378700000000  0.4780090500000000   0.4392386100000000  0.9152621300000000  0.5219909500000000   0.4392386100000000  0.5847378700000000  0.0219909500000000   0.5607613900000000  0.4152621300000000  0.9780090500000000   0.8938927100000000  0.8018632000000000  0.3363289000000000   0.7485025300000000  0.4139228000000000  0.7232818300000000   0.2647455600000000  0.9909234900000000  0.5571298499999999   0.2647455600000000  0.5090765100000000  0.0571298500000000   0.6669514000000001  0.9985691200000000  0.6870498500000000   0.2514974700000000  0.5860772000000001  0.2767181700000000   0.4781331100000000  0.2895858500000000  0.4803833800000000   0.2514974700000000  0.9139228000000000  0.7767181700000000   0.7352544400000001  0.0090765100000000  0.4428701500000000   0.6477512700000000  0.3379040400000000  0.6115343700000000   0.6477512700000000  0.1620959600000000  0.1115343700000000   0.5218668900000001  0.7104141500000001  0.5196166200000000   0.1061072900000000  0.1981368000000000  0.6636711000000000   0.8938927100000000  0.6981368000000000  0.8363289000000000   0.6669514000000001  0.5014308800000000  0.1870498500000000   0.3330486000000000  0.4985691200000000  0.8129501500000000   0.3330486000000000  0.0014308800000000  0.3129501500000000   0.7485025300000000  0.0860772000000000  0.2232818300000000   0.7352544400000001  0.4909234900000000  0.9428701500000000   0.1061072900000000  0.3018632000000000  0.1636711000000000   0.4781331100000000  0.2104141500000000  0.9803833800000000   0.3522487300000000  0.8379040400000000  0.8884656300000000   0.3522487300000000  0.6620959600000000  0.3884656300000000   0.5218668900000001  0.7895858500000000  0.0196166200000000vasp-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     4     3     1 0.000 0.000 0.000