# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9dc2aaa6-5395-4449-8ccf-2568ca6b1138/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 Ca3Si2O7 / P2_1/c (14) / materials id 3932](https://mdr.nims.go.jp/datasets/05f887cd-e815-4466-a69c-c8d25bd3b1f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 Si Ca   1.0     7.8381356599999998    0.0000000000000000   -0.0040298300000000     0.0000000000000000    8.8712680299999995    0.0000000000000000    -5.1772641600000000    0.0000000000000000    9.1604452799999994 O Si Ca  28   8  12Direct   0.0662898300000000  0.6632318200000000  0.5752918300000001   0.9337101700000000  0.1632318200000000  0.9247081699999999   0.9337101700000000  0.3367681800000000  0.4247081700000000   0.0662898300000000  0.8367681800000000  0.0752918300000000   0.1593074000000000  0.6406459900000000  0.3579241400000000   0.8406926000000000  0.1406459900000000  0.1420758600000000   0.8406926000000000  0.3593540100000000  0.6420758600000001   0.1593074000000000  0.8593540100000000  0.8579241399999999   0.0264084100000000  0.8975450800000000  0.4012856800000000   0.9735915900000000  0.3975450800000000  0.0987143200000000   0.9735915900000000  0.1024549200000000  0.5987143200000000   0.0264084100000000  0.6024549200000000  0.9012856800000000   0.7892624400000000  0.6520909300000000  0.2967719000000000   0.2107375600000000  0.1520909300000000  0.2032281000000000   0.2107375600000000  0.3479090700000000  0.7032281000000000   0.7892624400000000  0.8479090700000000  0.7967719000000000   0.4483457900000000  0.6003887999999999  0.0878077100000000   0.5516542099999999  0.1003888000000000  0.4121922900000000   0.5516542099999999  0.3996112000000000  0.9121922900000000   0.4483457900000000  0.8996112000000001  0.5878077100000000   0.5783650900000000  0.6006240500000000  0.6424736400000000   0.4216349100000000  0.1006240500000000  0.8575263600000000   0.4216349100000000  0.3993759500000000  0.3575263600000000   0.5783650900000000  0.8993759500000000  0.1424736400000000   0.4907332300000000  0.7609773500000000  0.8227557400000001   0.5092667700000000  0.2609773500000000  0.6772442599999999   0.5092667700000000  0.2390226500000000  0.1772442600000000   0.4907332300000000  0.7390226500000000  0.3227557400000000   0.0165182600000000  0.7151502800000000  0.4111292200000000   0.9834817400000000  0.2151502800000000  0.0888707800000000   0.9834817400000000  0.2848497200000000  0.5888707799999999   0.0165182600000000  0.7848497200000000  0.9111292200000000   0.5658475800000000  0.7339019400000000  0.2034663200000000   0.4341524200000000  0.2339019400000000  0.2965336800000000   0.4341524200000000  0.2660980600000000  0.7965336800000000   0.5658475800000000  0.7660980600000000  0.7034663200000000   0.7156483499999999  0.4069398700000000  0.1589773900000000   0.2843516500000000  0.9069398700000000  0.3410226100000000   0.2843516500000000  0.5930601300000000  0.8410226100000000   0.7156483499999999  0.0930601300000000  0.6589773900000000   0.7910874999999999  0.0750105000000000  0.3314089000000000   0.2089125000000000  0.5750105000000000  0.1685911000000000   0.2089125000000000  0.9249895000000000  0.6685911000000000   0.7910874999999999  0.4249895000000000  0.8314089000000000   0.7093207500000001  0.5592507900000000  0.4910621700000000   0.2906792500000000  0.0592507900000000  0.0089378300000000   0.2906792500000000  0.4407492100000000  0.5089378300000000   0.7093207500000001  0.9407492100000000  0.9910621700000000vasp-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     2     2 0.000 0.000 0.000