# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82da5cc5-d266-49ff-ab92-4a208d36195e/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 Ca3TiBe2Si2(As3O10)2 / P-3c1 (165) / materials id 558370](https://mdr.nims.go.jp/datasets/8207e8df-a83c-4739-8ccf-b690ea9fd2ee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   2</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  40</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 Ca Ti Be Si As O   1.0     8.2977544999999999    0.0000000000000000    0.0000000000000000    -4.1488772599999999    7.1860661900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.2801417500000003 Ca Ti Be Si As O   6   2   4   4  12  40Direct   0.5923282300000000  0.5923282300000000  0.7500000000000000   0.5923282300000000  0.0000000000000000  0.2500000000000000   0.4076717700000000  0.4076717700000000  0.2500000000000000   0.0000000000000000  0.4076717700000000  0.7500000000000000   0.4076717700000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5923282300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.8666780600000000   0.6666666700000000  0.3333333300000000  0.1333219400000000   0.6666666700000000  0.3333333300000000  0.6333219400000001   0.3333333300000000  0.6666666700000000  0.3666780600000000   0.3333333300000000  0.6666666700000000  0.0722024300000000   0.3333333300000000  0.6666666700000000  0.5722024299999999   0.6666666700000000  0.3333333300000000  0.9277975700000000   0.6666666700000000  0.3333333300000000  0.4277975700000000   0.2962048400000000  0.2754214000000000  0.6042672900000000   0.9792165700000000  0.2754214000000000  0.1042672900000000   0.9792165700000000  0.7037951600000000  0.6042672900000000   0.0207834300000000  0.2962048400000000  0.3957327100000000   0.2754214000000000  0.9792165700000000  0.3957327100000000   0.7245786000000001  0.7037951600000000  0.1042672900000000   0.2962048400000000  0.0207834300000000  0.1042672900000000   0.0207834300000000  0.7245786000000001  0.8957327100000000   0.7037951600000000  0.9792165700000000  0.8957327100000000   0.7037951600000000  0.7245786000000001  0.3957327100000000   0.7245786000000001  0.0207834300000000  0.6042672900000000   0.2754214000000000  0.2962048400000000  0.8957327100000000   0.8830485400000000  0.1046390400000000  0.3246690500000000   0.2788538100000000  0.8156153900000001  0.3228484500000000   0.4632384200000000  0.1843846100000000  0.1771515500000000   0.1265070100000000  0.5311066900000000  0.1161669900000000   0.5954003200000000  0.1265070100000000  0.8838330100000000   0.4045996800000000  0.8734929900000000  0.1161669900000000   0.2215905000000000  0.1169514600000000  0.3246690500000000   0.7211461900000000  0.5367615800000001  0.1771515500000000   0.4688933100000000  0.8734929900000000  0.6161669900000000   0.8734929900000000  0.4045996800000000  0.3838330100000000   0.1265070100000000  0.5954003200000000  0.6161669900000000   0.6666666700000000  0.3333333300000000  0.5311569900000002   0.8953609600000000  0.7784095000000000  0.3246690500000000   0.4045996800000000  0.5311066900000000  0.6161669900000000   0.1046390400000000  0.8830485400000000  0.1753309500000000   0.6666666700000000  0.3333333300000000  0.0311569900000000   0.7211461900000000  0.1843846100000000  0.6771515500000000   0.4632384200000000  0.2788538100000000  0.6771515500000000   0.1169514600000000  0.2215905000000000  0.1753309500000000   0.1843846100000000  0.4632384200000000  0.3228484500000000   0.5367615800000001  0.8156153900000001  0.8228484500000000   0.2215905000000000  0.1046390400000000  0.8246690500000000   0.5367615800000001  0.7211461900000000  0.3228484500000000   0.8830485400000000  0.7784095000000000  0.8246690500000000   0.3333333300000000  0.6666666700000000  0.9688430099999999   0.2788538100000000  0.4632384200000000  0.8228484500000000   0.8156153900000001  0.5367615800000001  0.6771515500000000   0.1046390400000000  0.2215905000000000  0.6753309500000000   0.1169514600000000  0.8953609600000000  0.6753309500000000   0.3333333300000000  0.6666666700000000  0.4688430100000000   0.4688933100000000  0.5954003200000000  0.1161669900000000   0.5311066900000000  0.4045996800000000  0.8838330100000000   0.8156153900000001  0.2788538100000000  0.1771515500000000   0.1843846100000000  0.7211461900000000  0.8228484500000000   0.5311066900000000  0.1265070100000000  0.3838330100000000   0.5954003200000000  0.4688933100000000  0.3838330100000000   0.7784095000000000  0.8953609600000000  0.1753309500000000   0.8734929900000000  0.4688933100000000  0.8838330100000000   0.7784095000000000  0.8830485400000000  0.6753309500000000   0.8953609600000000  0.1169514600000000  0.8246690500000000vasp-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     3     1 0.000 0.000 0.000