# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f223c5d2-dd76-49e1-a5d7-621045346616/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 KCa12Si4S2O26F / R-3m (166) / materials id 557227](https://mdr.nims.go.jp/datasets/465df95b-2eae-42a9-a52f-d2767bc32bae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  36</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   6</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  78</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   3</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 K Ca Si S O F   1.0     7.1556150000000001    0.0000000000000000    0.0000000000000000    -3.5778075100000000    6.1969443799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   40.8712001600000008 K Ca Si S O F   3  36  12   6  78   3Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.4908482500000000  0.9816965200000000  0.0650363200000000   0.4875640900000000  0.9751282100000001  0.2003842500000000   0.0183034800000000  0.5091517500000000  0.0650363200000000   0.4875640900000000  0.5124359100000000  0.2003842500000000   0.1791025700000000  0.8208974300000000  0.1329490800000000   0.1758184100000000  0.8241815900000000  0.2682970100000000   0.4908482500000000  0.5091517500000000  0.0650363200000000   0.6483631900000000  0.8241815900000000  0.2682970100000000   0.1791025700000000  0.3582051300000000  0.1329490800000000   0.0248717900000000  0.5124359100000000  0.2003842500000000   0.6417948700000000  0.8208974300000000  0.1329490800000000   0.1758184100000000  0.3516368100000000  0.2682970100000000   0.1575149200000000  0.3150298600000000  0.3983696500000000   0.1542307600000000  0.3084615400000000  0.5337175900000000   0.6849701400000000  0.8424850800000000  0.3983696500000000   0.1542307600000000  0.8457692400000000  0.5337175900000000   0.8457692400000000  0.1542307600000000  0.4662824100000000   0.8424850800000000  0.1575149200000000  0.6016303500000000   0.1575149200000000  0.8424850800000000  0.3983696500000000   0.3150298600000000  0.1575149200000000  0.6016303500000000   0.8457692400000000  0.6915384600000001  0.4662824100000000   0.6915384600000001  0.8457692400000000  0.5337175900000000   0.3084615400000000  0.1542307600000000  0.4662824100000000   0.8424850800000000  0.6849701400000000  0.6016303500000000   0.8241815900000000  0.6483631900000000  0.7317029900000001   0.8208974300000000  0.6417948700000000  0.8670509200000001   0.3516368100000000  0.1758184100000000  0.7317029900000001   0.8208974300000000  0.1791025700000000  0.8670509200000001   0.5124359100000000  0.4875640900000000  0.7996157500000000   0.5091517500000000  0.4908482500000000  0.9349636800000000   0.8241815900000000  0.1758184100000000  0.7317029900000001   0.9816965200000000  0.4908482500000000  0.9349636800000000   0.5124359100000000  0.0248717900000000  0.7996157500000000   0.3582051300000000  0.1791025700000000  0.8670509200000001   0.9751282100000001  0.4875640900000000  0.7996157500000000   0.5091517500000000  0.0183034800000000  0.9349636800000000   0.6666666700000000  0.3333333300000000  0.1292980900000000   0.0000000000000000  0.0000000000000000  0.0830623800000000   0.6666666700000000  0.3333333300000000  0.2502709500000000   0.0000000000000000  0.0000000000000000  0.2040352400000000   0.3333333300000000  0.6666666700000000  0.4626314300000000   0.6666666700000000  0.3333333300000000  0.4163957100000000   0.3333333300000000  0.6666666700000000  0.5836042900000000   0.6666666700000000  0.3333333300000000  0.5373685699999999   0.0000000000000000  0.0000000000000000  0.7959647599999999   0.3333333300000000  0.6666666700000000  0.7497290500000000   0.0000000000000000  0.0000000000000000  0.9169376200000000   0.3333333300000000  0.6666666700000000  0.8707019100000000   0.6666666700000000  0.3333333300000000  0.0102239500000000   0.0000000000000000  0.0000000000000000  0.3231093800000000   0.3333333300000000  0.6666666700000000  0.3435572800000000   0.6666666700000000  0.3333333300000000  0.6564427200000000   0.0000000000000000  0.0000000000000000  0.6768906200000000   0.3333333300000000  0.6666666700000000  0.9897760500000000   0.6666666700000000  0.3333333300000000  0.2095151700000000   0.4414353700000000  0.2207176900000000  0.0227205200000000   0.7463110200000000  0.8731555100000000  0.1919490200000000   0.3333333300000000  0.6666666700000000  0.2349397100000000   0.8873843600000000  0.1126156400000000  0.3106128200000000   0.2252313000000000  0.1126156400000000  0.3106128200000000   0.1275758600000000  0.8724241400000000  0.0729428700000000   0.1268444900000000  0.8731555100000000  0.1919490200000000   0.8873843600000000  0.7747687000000000  0.3106128200000000   0.5398221800000000  0.0796443500000000  0.1413843100000000   0.1275758600000000  0.2551517000000000  0.0729428700000000   0.7792823100000000  0.2207176900000000  0.0227205200000000   0.5390908100000000  0.0781816300000000  0.2603904600000000   0.7448483000000000  0.8724241400000000  0.0729428700000000   0.3333333300000000  0.6666666700000000  0.0983936300000000   0.1268444900000000  0.2536889800000000  0.1919490200000000   0.3333333300000000  0.6666666700000000  0.0264685400000000   0.6666666700000000  0.3333333300000000  0.0884641600000000   0.7792823100000000  0.5585646300000000  0.0227205200000000   0.9218183700000000  0.4609091900000000  0.2603904600000000   0.5390908100000000  0.4609091900000000  0.2603904600000000   0.0000000000000000  0.0000000000000000  0.1238181600000000   0.3333333300000000  0.6666666700000000  0.3068648000000000   0.9203556500000000  0.4601778200000000  0.1413843100000000   0.0000000000000000  0.0000000000000000  0.2448691700000000   0.5398221800000000  0.4601778200000000  0.1413843100000000   0.3333333300000000  0.6666666700000000  0.5428485000000001   0.1081020400000000  0.5540510300000000  0.3560538500000000   0.4129776900000000  0.2064888400000000  0.5252823599999998   0.0000000000000000  0.0000000000000000  0.5682730400000000   0.5540510300000000  0.4459489700000000  0.6439461500000000   0.8918979600000000  0.4459489700000000  0.6439461500000000   0.7942425300000000  0.2057574700000000  0.4062762000000000   0.7935111600000000  0.2064888400000000  0.5252823599999998   0.5540510300000000  0.1081020400000000  0.6439461500000000   0.2064888400000000  0.4129776900000000  0.4747176400000000   0.7942425300000000  0.5884850400000000  0.4062762000000000   0.4459489700000000  0.5540510300000000  0.3560538500000000   0.2057574700000000  0.4115149600000000  0.5937238000000000   0.4115149600000000  0.2057574700000000  0.4062762000000000   0.0000000000000000  0.0000000000000000  0.4317269600000000   0.7935111600000000  0.5870223100000000  0.5252823599999998   0.0000000000000000  0.0000000000000000  0.3598018700000000   0.3333333300000000  0.6666666700000000  0.4217974900000000   0.4459489700000000  0.8918979600000000  0.3560538500000000   0.5884850400000000  0.7942425300000000  0.5937238000000000   0.2057574700000000  0.7942425300000000  0.5937238000000000   0.6666666700000000  0.3333333300000000  0.4571515000000000   0.0000000000000000  0.0000000000000000  0.6401981299999999   0.5870223100000000  0.7935111600000000  0.4747176400000000   0.6666666700000000  0.3333333300000000  0.5782025100000000   0.2064888400000000  0.7935111600000000  0.4747176400000000   0.0000000000000000  0.0000000000000000  0.8761818400000000   0.7747687000000000  0.8873843600000000  0.6893871800000000   0.0796443500000000  0.5398221800000000  0.8586156899999999   0.6666666700000000  0.3333333300000000  0.9016063700000000   0.2207176900000000  0.7792823100000000  0.9772794800000000   0.5585646300000000  0.7792823100000000  0.9772794800000000   0.4609091900000000  0.5390908100000000  0.7396095400000000   0.4601778200000000  0.5398221800000000  0.8586156899999999   0.2207176900000000  0.4414353700000000  0.9772794800000000   0.8731555100000000  0.7463110200000000  0.8080509800000000   0.4609091900000000  0.9218183700000000  0.7396095400000000   0.1126156400000000  0.8873843600000000  0.6893871800000000   0.8724241400000000  0.7448483000000000  0.9270571300000000   0.0781816300000000  0.5390908100000000  0.7396095400000000   0.6666666700000000  0.3333333300000000  0.7650602900000000   0.4601778200000000  0.9203556500000000  0.8586156899999999   0.6666666700000000  0.3333333300000000  0.6931352000000000   0.0000000000000000  0.0000000000000000  0.7551308300000000   0.1126156400000000  0.2252313000000000  0.6893871800000000   0.2551517000000000  0.1275758600000000  0.9270571300000000   0.8724241400000000  0.1275758600000000  0.9270571300000000   0.3333333300000000  0.6666666700000000  0.7904848300000000   0.6666666700000000  0.3333333300000000  0.9735314600000000   0.2536889800000000  0.1268444900000000  0.8080509800000000   0.3333333300000000  0.6666666700000000  0.9115358400000000   0.8731555100000000  0.1268444900000000  0.8080509800000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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