# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71001c01-75c2-4330-b0df-6f99a1d4611a/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 Ca2SiCl2O3 / I4 (79) / materials id 556364](https://mdr.nims.go.jp/datasets/3995b7c5-29a7-4263-a36c-1850a1094c9a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Ca Si Cl O   1.0    10.6378695899999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6378695899999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3180528500000008 Ca Si Cl O  16   8  16  24Direct   0.5794523300000001  0.7516601000000001  0.7675773200000000   0.9205462100000000  0.7483397300000000  0.7367328700000000   0.5794537900000001  0.7516602700000000  0.2367328700000000   0.7483397300000000  0.0794537900000000  0.7367328700000000   0.9205476700000000  0.7483398999999999  0.2675773200000000   0.7516602700000000  0.4205462100000000  0.2367328700000000   0.7483398999999999  0.0794523300000000  0.2675773200000000   0.7516601000000001  0.4205476700000000  0.7675773200000000   0.0794523300000000  0.2516601000000000  0.2675773200000000   0.4205462100000000  0.2483397300000000  0.2367328700000000   0.0794537900000000  0.2516602700000000  0.7367328700000000   0.2483397300000000  0.5794537900000001  0.2367328700000000   0.4205476700000000  0.2483399000000000  0.7675773200000000   0.2516602700000000  0.9205462100000000  0.7367328700000000   0.2483399000000000  0.5794523300000001  0.7675773200000000   0.2516601000000000  0.9205476700000000  0.2675773200000000   0.6895377899999999  0.6042899500000001  0.5021546200000000   0.8957100500000000  0.1895377900000000  0.0021546200000000   0.8104622100000000  0.8957100500000000  0.0021546200000000   0.6042899500000001  0.3104622100000000  0.5021546200000000   0.1895377900000000  0.1042899500000000  0.0021546200000000   0.3957100500000000  0.6895377899999999  0.5021546200000000   0.3104622100000000  0.3957100500000000  0.5021546200000000   0.1042899500000000  0.8104622100000000  0.0021546200000000   0.0000000000000000  0.5000000000000000  0.7520926800000001   0.5000000000000000  0.0000000000000000  0.7520926800000001   0.7546182200000000  0.5802055900000000  0.0021488200000000   0.0000000000000000  0.0000000000000000  0.7179698100000000   0.0000000000000000  0.0000000000000000  0.2863340500000000   0.7453817800000000  0.9197944100000000  0.5021488200000002   0.4197944100000000  0.7546182200000000  0.0021488200000000   0.0802055900000000  0.7453817800000000  0.5021488200000002   0.5000000000000000  0.0000000000000000  0.2520926800000000   0.0000000000000000  0.5000000000000000  0.2520926800000000   0.2546182200000000  0.0802055900000000  0.5021488200000002   0.5000000000000000  0.5000000000000000  0.2179698100000000   0.5000000000000000  0.5000000000000000  0.7863340500000000   0.2453817800000000  0.4197944100000000  0.0021488200000000   0.9197944100000000  0.2546182200000000  0.5021488200000002   0.5802055900000000  0.2453817800000000  0.0021488200000000   0.3623885900000000  0.7513708900000000  0.6553309600000000   0.9491973900000000  0.8247671100000000  0.0021521700000000   0.1752328900000000  0.9491973900000000  0.0021521700000000   0.5508026100000001  0.6752328900000000  0.5021521700000000   0.2513773500000000  0.1376076600000000  0.8489809400000000   0.3247671100000000  0.5508026100000001  0.5021521700000000   0.2486291100000000  0.3623885900000000  0.6553309600000000   0.1376076600000000  0.7486226499999999  0.8489809400000000   0.6376114100000000  0.2486291100000000  0.6553309600000000   0.7486226499999999  0.8623923400000000  0.8489809400000000   0.8623923400000000  0.2513773500000000  0.8489809400000000   0.7513708900000000  0.6376114100000000  0.6553309600000000   0.8623885900000000  0.2513708900000000  0.1553309600000000   0.4491973900000000  0.3247671100000000  0.5021521700000000   0.6752328900000000  0.4491973900000000  0.5021521700000000   0.0508026100000000  0.1752328900000000  0.0021521700000000   0.7513773500000001  0.6376076600000000  0.3489809400000000   0.8247671100000000  0.0508026100000000  0.0021521700000000   0.7486291100000000  0.8623885900000000  0.1553309600000000   0.6376076600000000  0.2486226500000000  0.3489809400000000   0.1376114100000000  0.7486291100000000  0.1553309600000000   0.2486226500000000  0.3623923400000000  0.3489809400000000   0.3623923400000000  0.7513773500000001  0.3489809400000000   0.2513708900000000  0.1376114100000000  0.1553309600000000vasp-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     2     2     2 0.000 0.000 0.000