# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cf036f55-9c06-4fc5-bbf5-d8b84ce65cc8/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 Rb3Nb2AsSe11 / Cc (9) / materials id 683902](https://mdr.nims.go.jp/datasets/0edf67c8-2b07-422d-8cbb-9693e20d396e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  88</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 Nb As Se   1.0    14.9748397099999995    0.0000000000000000   -0.0126401500000000     0.0000000000000000   13.3867729000000004    0.0000000000000000    -1.4864900200000000    0.0000000000000000    9.8071138199999996 Rb Nb As Se  12   8   4  44Direct   0.0667679800000000  0.4209593600000000  0.9240782900000000   0.9273685300000000  0.0716904800000000  0.0219612300000000   0.6766272700000000  0.5703513499999999  0.6848998200000000   0.0667679800000000  0.5790406400000000  0.4240782900000000   0.6766272700000000  0.4296486500000000  0.1848998200000000   0.9273685300000000  0.9283095200000000  0.5219612300000001   0.5667679800000001  0.9209593600000000  0.9240782900000000   0.4273685300000000  0.5716904800000000  0.0219612300000000   0.1766272700000000  0.0703513500000000  0.6848998200000000   0.5667679800000001  0.0790406400000000  0.4240782900000000   0.1766272700000000  0.9296486500000000  0.1848998200000000   0.4273685300000000  0.4283095200000000  0.5219612300000001   0.9777957100000000  0.2298941300000000  0.4119540700000000   0.9777957100000000  0.7701058700000000  0.9119540700000000   0.7969965999999999  0.6964602799999999  0.1003010600000000   0.7969965999999999  0.3035397200000000  0.6003010600000001   0.4777957100000000  0.7298941299999999  0.4119540700000000   0.4777957100000000  0.2701058700000000  0.9119540700000000   0.2969966000000000  0.1964602800000000  0.1003010600000000   0.2969966000000000  0.8035397200000001  0.6003010600000001   0.2128756500000000  0.6697107200000000  0.8706259300000000   0.2128756500000000  0.3302892800000000  0.3706259300000000   0.7128756500000000  0.1697107200000000  0.8706259300000000   0.7128756500000000  0.8302892800000000  0.3706259300000000   0.8843461600000000  0.5311331800000000  0.1552566900000000   0.8484561700000000  0.7450354299999999  0.7046310600000000   0.3085158400000000  0.3321817500000000  0.8982988600000000   0.0624350700000000  0.6607424500000000  0.7509854400000000   0.9715302700000000  0.2118696700000000  0.6737207400000000   0.7813861800000000  0.3305029900000000  0.8590612100000000   0.8843461600000000  0.4688668200000000  0.6552566900000000   0.7813861800000000  0.6694970099999999  0.3590612100000000   0.9715302700000000  0.7881303300000000  0.1737207400000000   0.0480446600000000  0.9190929900000000  0.8541407000000000   0.0911257400000000  0.6880766700000001  0.1020556800000000   0.1432969800000000  0.1650088300000000  0.0186588600000000   0.2914153600000000  0.6123300700000001  0.6813137700000000   0.8748358300000000  0.4066834800000000  0.4291966100000000   0.0480446600000000  0.0809070100000000  0.3541407000000000   0.8748358300000000  0.5933165200000000  0.9291966100000000   0.8484561700000000  0.2549645700000000  0.2046310600000000   0.0911257400000000  0.3119233300000000  0.6020556800000000   0.2914153600000000  0.3876699300000000  0.1813137700000000   0.3085158400000000  0.6678182500000001  0.3982988600000000   0.0624350700000000  0.3392575500000000  0.2509854400000000   0.1432969800000000  0.8349911700000000  0.5186588600000002   0.3843461600000000  0.0311331800000000  0.1552566900000000   0.3484561700000000  0.2450354300000000  0.7046310600000000   0.8085158400000000  0.8321817499999999  0.8982988600000000   0.5624350700000000  0.1607424500000000  0.7509854400000000   0.4715302700000000  0.7118696700000000  0.6737207400000000   0.2813861800000000  0.8305029900000001  0.8590612100000000   0.3843461600000000  0.9688668200000000  0.6552566900000000   0.2813861800000000  0.1694970100000000  0.3590612100000000   0.4715302700000000  0.2881303300000000  0.1737207400000000   0.5480446600000000  0.4190929900000000  0.8541407000000000   0.5911257400000001  0.1880766700000000  0.1020556800000000   0.6432969800000000  0.6650088300000000  0.0186588600000000   0.7914153600000000  0.1123300700000000  0.6813137700000000   0.3748358300000000  0.9066834800000000  0.4291966100000000   0.5480446600000000  0.5809070100000000  0.3541407000000000   0.3748358300000000  0.0933165200000000  0.9291966100000000   0.3484561700000000  0.7549645700000001  0.2046310600000000   0.5911257400000001  0.8119233299999999  0.6020556800000000   0.7914153600000000  0.8876699299999999  0.1813137700000000   0.8085158400000000  0.1678182500000000  0.3982988600000000   0.5624350700000000  0.8392575500000000  0.2509854400000000   0.6432969800000000  0.3349911700000000  0.5186588600000002vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     2 0.000 0.000 0.000