# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/abcb0e0a-1d16-471c-9dc1-acfbf2ec7abf/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 KPHNO2 / R-3 (148) / materials id 23942](https://mdr.nims.go.jp/datasets/cca17bda-6f75-4100-b93c-4354c7d8129e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  18</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  18</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 H N O P K   1.0    12.7285465599999998    0.0000000000000000    0.0000000000000000    -6.3642732600000000   11.0232446700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0963747799999997 H N O P K  18  18  36  18  18Direct   0.4945749500000000  0.1908985200000000  0.7682542200000000   0.8091014800000000  0.3036764300000000  0.7682542200000000   0.6963235700000000  0.5054250499999999  0.7682542200000000   0.8387583800000000  0.4757681500000000  0.8984124500000000   0.5242318500000001  0.3629902400000000  0.8984124500000000   0.6370097600000000  0.1612416200000000  0.8984124500000000   0.1612416200000000  0.5242318500000001  0.1015875500000000   0.4757681500000000  0.6370097600000000  0.1015875500000000   0.3629902400000000  0.8387583800000000  0.1015875500000000   0.5054250499999999  0.8091014800000000  0.2317457800000000   0.1908985200000000  0.6963235700000000  0.2317457800000000   0.3036764300000000  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0.9595263400000000  0.5940876700000000   0.7574208400000000  0.7978945000000000  0.5940876700000000   0.0404736600000000  0.2425791600000000  0.5940876700000000   0.7978945000000000  0.0404736600000000  0.4059123300000000   0.2425791600000000  0.2021055000000000  0.4059123300000000   0.9595263400000000  0.7574208400000000  0.4059123300000000   0.8240797800000000  0.8538969300000000  0.8391046700000000   0.0298171700000000  0.1759202200000000  0.8391046700000000   0.1461030700000000  0.9701828300000001  0.8391046700000000   0.1759202200000000  0.1461030700000000  0.1608953300000000   0.9701828300000001  0.8240797800000000  0.1608953300000000   0.8538969300000000  0.0298171700000000  0.1608953300000000   0.7893045500000000  0.3097903900000000  0.0274097500000000   0.6902096099999999  0.4795141600000000  0.0274097500000000   0.5204858400000000  0.2106954500000000  0.0274097500000000   0.5440287800000000  0.3568762800000000  0.6392569200000000   0.6431237200000000  0.1871525100000000  0.6392569200000000   0.8128474900000000  0.4559712200000000  0.6392569200000000   0.4559712200000000  0.6431237200000000  0.3607430800000000   0.3568762800000000  0.8128474900000000  0.3607430800000000   0.1871525100000000  0.5440287800000000  0.3607430800000000   0.2106954500000000  0.6902096099999999  0.9725902500000000   0.3097903900000000  0.5204858400000000  0.9725902500000000   0.4795141600000000  0.7893045500000000  0.9725902500000000   0.1226378900000000  0.9764570500000000  0.6940764200000000   0.0235429500000000  0.1461808200000000  0.6940764200000000   0.8538191800000000  0.8773621100000000  0.6940764200000000   0.8773621100000000  0.0235429500000000  0.3059235800000000   0.9764570500000000  0.8538191800000000  0.3059235800000000   0.1461808200000000  0.1226378900000000  0.3059235800000000   0.3698151000000000  0.9291593300000001  0.7577991500000000   0.0708406700000000  0.4406557700000000  0.7577991500000000   0.5593442300000000  0.6301848999999999  0.7577991500000000   0.9635182300000000  0.7375073400000001  0.9088675100000000   0.2624926600000000  0.2260109000000000  0.9088675100000000   0.7739891000000000  0.0364817700000000  0.9088675100000000   0.0364817700000000  0.2624926600000000  0.0911324900000000   0.7375073400000001  0.7739891000000000  0.0911324900000000   0.2260109000000000  0.9635182300000000  0.0911324900000000   0.6301848999999999  0.0708406700000000  0.2422008500000000   0.9291593300000001  0.5593442300000000  0.2422008500000000   0.4406557700000000  0.3698151000000000  0.2422008500000000   0.7031484400000000  0.5958260000000000  0.4244658200000000   0.4041740000000000  0.1073224400000000  0.4244658200000000   0.8926775600000000  0.2968515600000000  0.4244658200000000   0.2968515600000000  0.4041740000000000  0.5755341800000000   0.5958260000000000  0.8926775600000000  0.5755341800000000   0.1073224400000000  0.7031484400000000  0.5755341800000000vasp-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