# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8dd872e1-e3eb-4ea1-bf4a-2d50bbb571ab/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 La(NO2)3 / R3m (160) / materials id 30925](https://mdr.nims.go.jp/datasets/25296a0b-9c0b-4a29-aa0c-0c89b0115433)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   9</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 N O La   1.0    10.3241986800000003    0.0000000000000000    0.0000000000000000    -5.1620993400000001    8.9410183300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2679993400000003 N O La   9  18   3Direct   0.4873867500000000  0.5126132500000000  0.3874118800000000   0.3585598500000000  0.1792799200000000  0.0540785500000000   0.1540534100000000  0.3081068200000000  0.7207452100000000   0.1540534100000000  0.8459465900000001  0.7207452100000000   0.0252265200000000  0.5126132500000000  0.3874118800000000   0.8207200800000000  0.6414401500000000  0.0540785500000000   0.8207200800000000  0.1792799200000000  0.0540785500000000   0.6918931800000000  0.8459465900000001  0.7207452100000000   0.4873867500000000  0.9747734800000000  0.3874118800000000   0.2811829400000000  0.1405914700000000  0.2993633100000000   0.5260751900000000  0.4739248100000000  0.6326966400000000   0.4991756200000000  0.2495878000000000  0.1073268100000000   0.4170788600000000  0.5829211400000001  0.4406601400000000   0.0837455300000000  0.1674910500000000  0.7739934800000000   0.1927418600000000  0.3854837300000000  0.9660299700000000   0.9478496100000000  0.4739248100000000  0.6326966400000000   0.1927418600000000  0.8072581400000001  0.9660299700000000   0.1658422800000000  0.5829211400000001  0.4406601400000000   0.0837455300000000  0.9162544700000000  0.7739934800000000   0.7504122000000000  0.5008243800000001  0.1073268100000000   0.8594085300000001  0.7188170600000000  0.2993633100000000   0.6145162700000000  0.8072581400000001  0.9660299700000000   0.8594085300000001  0.1405914700000000  0.2993633100000000   0.8325089500000000  0.9162544700000000  0.7739934800000000   0.7504122000000000  0.2495878000000000  0.1073268100000000   0.4170788600000000  0.8341577200000000  0.4406601400000000   0.5260751900000000  0.0521503900000000  0.6326966400000000   0.3333333300000000  0.6666666700000000  0.9453606600000000   0.0000000000000000  0.0000000000000000  0.2786940000000000   0.6666666700000000  0.3333333300000000  0.6120273300000000vasp-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     5 0.000 0.000 0.000