# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3e692036-1309-4917-8c63-fe8f3a00a682/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 Dy3Si3O10F / P2_1/c (14) / materials id 16164](https://mdr.nims.go.jp/datasets/eed83ab8-4b89-447a-90dc-892476ff67eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 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/POSCAR-unitcell O F Si Dy   1.0     7.3101570200000001    0.0000000000000000   -0.0001911100000000     0.0000000000000000   11.1078241200000001    0.0000000000000000    -6.0022101299999999    0.0000000000000000   10.2741747900000000 O F Si Dy  40   4  12  12Direct   0.3466794700000000  0.9086384199999999  0.8710608300000000   0.6533205300000000  0.4086384200000000  0.6289391700000000   0.6533205300000000  0.0913615800000000  0.1289391700000000   0.3466794700000000  0.5913615800000001  0.3710608300000000   0.8984375099999999  0.5210133400000000  0.8624223400000000   0.1015624900000000  0.0210133400000000  0.6375776600000000   0.1015624900000000  0.4789866600000000  0.1375776600000000   0.8984375099999999  0.9789866600000000  0.3624223400000000   0.5041142300000000  0.8960625000000000  0.1925315400000000   0.4958857700000000  0.3960625000000000  0.3074684600000000   0.4958857700000000  0.1039375000000000  0.8074684599999999   0.5041142300000000  0.6039375000000000  0.6925315400000001   0.8023196700000000  0.6064305700000000  0.6210340200000000   0.1976803300000000  0.1064305700000000  0.8789659800000000   0.1976803300000000  0.3935694300000000  0.3789659800000000   0.8023196700000000  0.8935694300000000  0.1210340200000000   0.4847610100000000  0.6450477400000000  0.1964844100000000   0.1048755100000000  0.7255627800000000  0.6186223300000000   0.8951244899999999  0.2744372200000000  0.3813776700000000   0.1048755100000000  0.7744372200000000  0.1186223300000000   0.7130841400000000  0.8206704499999999  0.4821132400000000   0.2869158600000000  0.3206704500000000  0.0178867600000000   0.2869158600000000  0.1793295500000000  0.5178867600000000   0.7130841400000000  0.6793295500000001  0.9821132400000000   0.8881905999999999  0.8209345800000000  0.7325236500000001   0.1118094000000000  0.3209345800000000  0.7674763500000000   0.1118094000000000  0.1790654200000000  0.2674763500000000   0.8881905999999999  0.6790654199999999  0.2325236500000000   0.3516679400000000  0.9757109899999999  0.3635189900000000   0.6483320600000000  0.4757109900000000  0.1364810100000000   0.6483320600000000  0.0242890100000000  0.6364810100000000   0.3516679400000000  0.5242890100000002  0.8635189900000000   0.8506165999999999  0.9491383799999999  0.8934047500000000   0.1493834000000000  0.4491383800000000  0.6065952500000000   0.1493834000000000  0.0508616200000000  0.1065952500000000   0.8506165999999999  0.5508616200000001  0.3934047500000000   0.4847610100000000  0.8549522600000000  0.6964844100000001   0.5152389900000001  0.3549522600000000  0.8035155899999999   0.5152389900000001  0.1450477400000000  0.3035155900000000   0.8951244899999999  0.2255627800000000  0.8813776700000000   0.7563891600000000  0.2856725700000000  0.0606857100000000   0.2436108400000000  0.7856725700000000  0.4393142900000000   0.7563891600000000  0.2143274300000000  0.5606857100000000   0.2436108400000000  0.7143274300000000  0.9393142900000000   0.7137201600000000  0.5360664100000000  0.7087198699999999   0.1221912000000000  0.2441210200000000  0.8902518699999999   0.1221912000000000  0.2558789800000000  0.3902518700000000   0.8778087999999999  0.7558789800000000  0.1097481300000000   0.7150442400000000  0.5872332200000000  0.2410100800000000   0.2849557600000000  0.0872332200000000  0.2589899200000000   0.2849557600000000  0.4127667800000000  0.7589899200000000   0.7150442400000000  0.9127667800000000  0.7410100800000000   0.7137201600000000  0.9639335900000000  0.2087198700000000   0.2862798400000000  0.4639335900000000  0.2912801300000000   0.8778087999999999  0.7441210200000000  0.6097481300000001   0.2862798400000000  0.0360664100000000  0.7912801300000000   0.2567108900000000  0.5314060199999999  0.0191029000000000   0.7432891100000000  0.0314060200000000  0.4808971000000000   0.7432891100000000  0.4685939800000000  0.9808971000000000   0.2567108900000000  0.9685939800000000  0.5191029000000000   0.4034152600000000  0.7727175200000000  0.3112526600000000   0.5965847399999999  0.2727175200000000  0.1887473400000000   0.5965847399999999  0.2272824800000000  0.6887473399999999   0.4034152600000000  0.7272824800000000  0.8112526600000000   0.1948028700000000  0.9021403900000000  0.9954726400000000   0.8051971300000000  0.4021403900000000  0.5045273600000000   0.8051971300000000  0.0978596100000000  0.0045273600000000   0.1948028700000000  0.5978596100000000  0.4954726400000000vasp-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     3     2     2 0.000 0.000 0.000