# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfd9c81c-c0a2-44a9-83da-da83f05ccdea/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 InTeClO3 / P2_1/c (14) / materials id 557992](https://mdr.nims.go.jp/datasets/9e43a6d6-0f54-47d0-9e10-d191f186cf9b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell In Te Cl O   1.0     8.3829851699999995    0.0000000000000000   -0.0796652700000000     0.0000000000000000    6.8695631500000003    0.0000000000000000    -1.6069843500000001    0.0000000000000000    6.8812476000000000 In Te Cl O   4   4   4  12Direct   0.3219851900000000  0.2500143600000000  0.2000313000000000   0.6780148100000001  0.7499856400000000  0.7999687000000000   0.6780148100000001  0.7500143600000000  0.2999687000000000   0.3219851900000000  0.2499856400000000  0.7000313000000000   0.7062801000000001  0.2628606700000000  0.0585506300000000   0.2937199000000000  0.7628606700000000  0.4414493700000000   0.7062801000000001  0.2371393300000000  0.5585506300000000   0.2937199000000000  0.7371393300000000  0.9414493700000000   0.0940712500000000  0.2931854800000000  0.3853174100000000   0.9059287499999999  0.7068145200000000  0.6146825899999999   0.0940712500000000  0.2068145200000000  0.8853174100000000   0.9059287499999999  0.7931854800000000  0.1146825900000000   0.4717461200000000  0.2153076700000000  0.9921498500000000   0.3152042800000000  0.5569614199999999  0.7394049200000000   0.3152042800000000  0.9430385800000000  0.2394049200000000   0.6882562500000000  0.4431190400000000  0.8448623000000000   0.6882562500000000  0.0568809600000000  0.3448623000000000   0.3117437500000000  0.9431190400000000  0.6551377000000000   0.3117437500000000  0.5568809600000000  0.1551377000000000   0.6847957200000000  0.4430385800000000  0.2605950800000000   0.4717461200000000  0.2846923300000000  0.4921498500000000   0.5282538800000001  0.7846923299999999  0.0078501500000000   0.5282538800000001  0.7153076700000001  0.5078501500000000   0.6847957200000000  0.0569614200000000  0.7605950800000000vasp-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     3     3 0.000 0.000 0.000