# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1542903-3ec8-4667-afaa-d3fa4fcecdaa/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 Rb2CaH8(N3O)4 / Ccce (68) / materials id 730074](https://mdr.nims.go.jp/datasets/926f71c4-9bb7-4cef-befd-2def8196d74a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</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/POSCAR-unitcell Rb Ca H N O   1.0    10.7955986900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   19.2419134900000017    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1606751600000003 Rb Ca H N O   8   4  32  48  16Direct   0.5000000000000000  0.1662393500000000  0.0000000000000000   0.5000000000000000  0.3337606500000000  0.5000000000000000   0.0000000000000000  0.1662393500000000  0.5000000000000000   0.0000000000000000  0.3337606500000000  0.0000000000000000   0.0000000000000000  0.6662393500000000  0.0000000000000000   0.0000000000000000  0.8337606500000000  0.5000000000000000   0.5000000000000000  0.6662393500000000  0.5000000000000000   0.5000000000000000  0.8337606500000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  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0.8656961400000001   0.2500000000000000  0.7500000000000000  0.3656961400000000   0.7500000000000000  0.7500000000000000  0.6343038599999999   0.7500000000000000  0.7500000000000000  0.1343038600000000   0.8684404000000000  0.5364771699999999  0.8453976100000000   0.8684404000000000  0.9635228300000001  0.3453976100000000   0.6315596000000000  0.5364771699999999  0.3453976100000000   0.6315596000000000  0.9635228300000001  0.8453976100000000   0.1315596000000000  0.9635228300000001  0.6546023900000000   0.1315596000000000  0.5364771699999999  0.1546023900000000   0.3684404000000000  0.9635228300000001  0.1546023900000000   0.3684404000000000  0.5364771699999999  0.6546023900000000   0.3684689600000000  0.5000000000000000  0.5000000000000000   0.8684689600000000  0.5000000000000000  0.0000000000000000   0.1315310400000000  0.5000000000000000  0.0000000000000000   0.6315310400000000  0.5000000000000000  0.5000000000000000   0.6280577400000000  0.4037551200000000  0.1189376300000000   0.6280577400000000  0.0962448800000000  0.6189376300000000   0.8719422600000000  0.4037551200000000  0.6189376300000000   0.8719422600000000  0.0962448800000000  0.1189376300000000   0.3719422600000000  0.0962448800000000  0.3810623700000000   0.3719422600000000  0.4037551200000000  0.8810623700000000   0.1280577400000000  0.0962448800000000  0.8810623700000000   0.1280577400000000  0.4037551200000000  0.3810623700000000   0.1280577400000000  0.9037551200000000  0.1189376300000000   0.1280577400000000  0.5962448800000000  0.6189376300000000   0.3719422600000000  0.9037551200000000  0.6189376300000000   0.3719422600000000  0.5962448800000000  0.1189376300000000   0.8719422600000000  0.5962448800000000  0.3810623700000000   0.8719422600000000  0.9037551200000000  0.8810623700000000   0.6280577400000000  0.5962448800000000  0.8810623700000000   0.6280577400000000  0.9037551200000000  0.3810623700000000vasp-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     1     3 0.000 0.000 0.000