# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26b8945d-0c61-4bea-b163-6a8ff4a53eb1/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 Ca5Si2CO11 / P2_1/c (14) / materials id 6796](https://mdr.nims.go.jp/datasets/c47b2016-0244-4df7-a2cd-c7e819ccb32d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  44</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  20</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 C O Si Ca   1.0    14.1118897200000006    0.0000000000000000    0.0059359500000000     0.0000000000000000    6.6602593600000004    0.0000000000000000    -2.0617261400000002    0.0000000000000000   10.2155185599999996 C O Si Ca   4  44   8  20Direct   0.2802512600000000  0.3015398200000000  0.6884274600000000   0.2802512600000000  0.1984601800000000  0.1884274600000000   0.7197487400000000  0.6984601800000000  0.3115725400000000   0.7197487400000000  0.8015398200000000  0.8115725400000000   0.3342205100000000  0.5669184199999999  0.3896893700000000   0.7714363800000000  0.6866961200000000  0.4298922900000000   0.7714363800000000  0.8133038800000000  0.9298922900000000   0.2285636200000000  0.3133038800000000  0.5701077100000000   0.2361549300000000  0.1971984800000000  0.2870517000000000   0.7638450700000000  0.6971984800000000  0.2129483000000000   0.7638450700000000  0.8028015200000000  0.7129483000000000   0.2361549300000000  0.3028015200000000  0.7870517000000000   0.4704099900000000  0.8386445000000000  0.1019683500000000   0.5295900100000002  0.3386445000000000  0.3980316500000000   0.5295900100000002  0.1613555000000000  0.8980316500000000   0.4704099900000000  0.6613555000000000  0.6019683499999999   0.3297667100000000  0.5743851000000000  0.0237868100000000   0.6702332900000000  0.0743851000000000  0.4762131900000000   0.1129476500000000  0.8336382400000000  0.2658158700000000   0.3297667100000000  0.9256149000000000  0.5237868100000000   0.3342205100000000  0.9330815800000000  0.8896893700000000   0.6657794900000000  0.4330815800000000  0.6103106300000001   0.6657794900000000  0.0669184200000000  0.1103106300000000   0.2285636200000000  0.1866961200000000  0.0701077100000000   0.4670007900000000  0.6516368800000000  0.8829596600000000   0.5329992099999998  0.1516368800000000  0.6170403400000000   0.5329992099999998  0.3483631200000000  0.1170403400000000   0.4670007900000000  0.8483631200000000  0.3829596600000000   0.3719096100000000  0.2167504200000000  0.2068465600000000   0.3719096100000000  0.2832495800000000  0.7068465600000000   0.6280903900000000  0.7832495800000000  0.7931534400000000   0.6280903900000000  0.7167504200000000  0.2931534400000000   0.9399762500000000  0.7587193600000000  0.6278573599999999   0.0600237500000000  0.2587193600000000  0.8721426400000000   0.0600237500000000  0.2412806400000000  0.3721426400000000   0.9399762500000000  0.7412806400000000  0.1278573600000000   0.0977385400000000  0.0075190700000000  0.6388628900000000   0.9022614600000000  0.5075190700000001  0.8611371100000000   0.9022614600000000  0.9924809300000000  0.3611371100000000   0.0977385400000000  0.4924809300000000  0.1388628900000000   0.0816643100000000  0.6635034799999999  0.5034018900000000   0.9183356900000000  0.1635034800000000  0.9965981100000000   0.9183356900000000  0.3364965200000000  0.4965981100000000   0.0816643100000000  0.8364965200000000  0.0034018900000000   0.1129476500000000  0.6663617600000000  0.7658158700000000   0.8870523500000000  0.1663617600000000  0.7341841300000000   0.8870523500000000  0.3336382400000000  0.2341841300000000   0.6702332900000000  0.4256149000000000  0.9762131900000000   0.6044449900000000  0.2499715400000000  0.0266616800000000   0.3955550100000000  0.7499715400000000  0.4733383200000000   0.3955550100000000  0.7500284600000000  0.9733383200000000   0.6044449900000000  0.2500284600000000  0.5266616800000000   0.0568040400000000  0.7225201900000000  0.1332391600000000   0.9431959599999999  0.2225201900000000  0.3667608400000000   0.9431959599999999  0.2774798100000000  0.8667608400000000   0.0568040400000000  0.7774798100000000  0.6332391600000000   0.1694663900000000  0.5075614300000000  0.9539496100000000   0.1736861500000000  0.5076928100000000  0.3662361100000000   0.1736861500000000  0.9923071900000000  0.8662361100000000   0.8263138500000000  0.4923071900000000  0.6337638900000000   0.8305336100000000  0.4924385700000000  0.0460503900000000   0.1694663900000000  0.9924385700000000  0.4539496100000000   0.8263138500000000  0.0076928100000000  0.1337638900000000   0.8305336100000000  0.0075614300000000  0.5460503900000000   0.4554111700000000  0.5607056000000000  0.2396935500000000   0.5445888300000000  0.0607056000000000  0.2603064500000000   0.5445888300000000  0.4392944000000000  0.7603064500000000   0.4554111700000000  0.9392944000000000  0.7396935499999999   0.6108168899999999  0.7423457400000000  0.0320622200000000   0.3891831100000000  0.2423457400000000  0.4679377800000000   0.3891831100000000  0.2576542600000000  0.9679377800000000   0.6108168899999999  0.7576542600000000  0.5320622200000000   0.0739504300000000  0.1590034400000000  0.1406696900000000   0.9260495700000000  0.6590034400000000  0.3593303100000000   0.9260495700000000  0.8409965600000000  0.8593303100000000   0.0739504300000000  0.3409965600000000  0.6406696900000000vasp-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     3     2 0.000 0.000 0.000