# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f13ef2b-e7de-46fe-b5a1-ae42154349ad/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 K2RuNCl5O / P2_1/m (11) / materials id 541361](https://mdr.nims.go.jp/datasets/acc5ec04-4a16-4e21-9114-d379ff87c216)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 Ru N O Cl K   1.0    13.3748039500000004    0.0000000100000000    0.0000015900000000    -0.0000000100000000   10.3236113300000003   -0.0000000100000000     0.0000008100000000   -0.0000000100000000    6.8898233400000004 Ru N O Cl K   4   4   4  20   8Direct   0.6095927900000000  0.7500000000000000  0.8268850800000001   0.8904072700000000  0.2500000000000000  0.3268851900000000   0.3904072100000000  0.2500000000000000  0.1731149200000000   0.1095927300000000  0.7500000000000000  0.6731148100000000   0.5120117600000000  0.7500000000000000  0.9891619500000000   0.9879877500000001  0.2500000000000000  0.4891610300000000   0.4879882400000000  0.2500000000000000  0.0108380500000000   0.0120122500000000  0.7500000000000000  0.5108389700000000   0.4501052600000000  0.7500000000000000  0.1077419600000000   0.0498952400000000  0.2500000000000000  0.6077429000000000   0.5498947400000000  0.2500000000000000  0.8922580400000000   0.9501047600000000  0.7500000000000000  0.3922571000000000   0.5065550900000000  0.7500000000000000  0.5471379700000000   0.9934448900000000  0.2500000000000000  0.0471380300000000   0.4934449100000000  0.2500000000000000  0.4528620300000000   0.0065551100000000  0.7500000000000000  0.9528619700000001   0.7483569200000000  0.7500000000000000  0.6181418100000000   0.7516430800000000  0.2500000000000000  0.1181418000000000   0.2516430800000000  0.2500000000000000  0.3818581900000000   0.2483569200000000  0.7500000000000000  0.8818582000000000   0.7254650000000000  0.7500000000000000  0.0876298100000000   0.7745350500000000  0.2500000000000000  0.5876297699999999   0.2745350000000000  0.2500000000000000  0.9123701900000000   0.2254649500000000  0.7500000000000000  0.4123702300000000   0.6150954799999999  0.9787649899999999  0.8163333900000000   0.8849045200000000  0.0212350100000000  0.3163334000000000   0.3849045200000000  0.4787649900000000  0.1836666200000000   0.1150954800000000  0.5212350100000001  0.6836665900000001   0.3849045200000000  0.0212350100000000  0.1836666100000000   0.1150954800000000  0.9787649899999999  0.6836666000000000   0.6150954799999999  0.5212350100000001  0.8163333800000000   0.8849045200000000  0.4787649900000000  0.3163334100000000   0.6457273800000001  0.0000375300000000  0.3526903200000000   0.8542726100000000  0.9999624800000000  0.8526903299999999   0.3542726200000000  0.5000375300000000  0.6473096899999999   0.1457273900000000  0.4999624800000000  0.1473096700000000   0.3542726200000000  0.9999624700000000  0.6473096800000000   0.1457273900000000  0.0000375200000000  0.1473096700000000   0.6457273800000001  0.4999624700000000  0.3526903100000000   0.8542726100000000  0.5000375200000000  0.8526903299999999vasp-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     2     3 0.000 0.000 0.000