# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/371f311f-fb63-43c2-8400-f07eac2d5b69/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 In3(PO4)2 / I-43d (220) / materials id 28708](https://mdr.nims.go.jp/datasets/b17d829b-c9fa-4d7a-9356-308e3b650aad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 P In   1.0    11.1432039799999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1432039799999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1432039799999991 O P In  64  16  24Direct   0.7872765300000000  0.2127234700000000  0.7127234700000000   0.9627234700000000  0.5372765300000000  0.4627234700000000   0.5372765300000000  0.5372765300000000  0.5372765300000000   0.4627234700000000  0.9627234700000000  0.5372765300000000   0.2872765300000000  0.2872765300000000  0.2872765300000000   0.7127234700000000  0.2127234700000000  0.2872765300000000   0.7127234700000000  0.7872765300000000  0.2127234700000000   0.0372765300000000  0.9627234700000000  0.4627234700000000   0.8697575800000000  0.7896829400000001  0.3745735100000000   0.3745735100000000  0.8697575800000000  0.7896829400000001   0.7896829400000001  0.6254264899999999  0.6302424200000001   0.6302424200000001  0.2103170600000000  0.8745735100000001   0.1254264900000000  0.8697575800000000  0.2103170600000000   0.2896829400000000  0.8745735100000001  0.3697575800000000   0.4603170600000000  0.8802424200000000  0.1245735100000000   0.4603170600000000  0.1197575800000000  0.3754264900000000   0.5396829400000001  0.3802424200000000  0.3754264900000000   0.8754264899999999  0.9603170599999999  0.6197575799999999   0.3802424200000000  0.6245735100000001  0.9603170599999999   0.6197575799999999  0.1245735100000000  0.5396829400000001   0.0396829400000000  0.1197575800000000  0.6245735100000001   0.2103170600000000  0.1254264900000000  0.8697575800000000   0.2103170600000000  0.8745735100000001  0.6302424200000001   0.6254264899999999  0.6302424200000001  0.7896829400000001   0.3745735100000000  0.1302424200000000  0.7103170599999999   0.3697575800000000  0.7103170599999999  0.6254264899999999   0.6302424200000001  0.7896829400000001  0.6254264899999999   0.6245735100000001  0.9603170599999999  0.3802424200000000   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0.3697575800000000  0.7103170599999999   0.7896829400000001  0.3745735100000000  0.8697575800000000   0.9603170599999999  0.3802424200000000  0.6245735100000001   0.9603170599999999  0.6197575799999999  0.8754264899999999   0.0396829400000000  0.8802424200000000  0.8754264899999999   0.3754264900000000  0.4603170600000000  0.1197575800000000   0.8802424200000000  0.1245735100000000  0.4603170600000000   0.1197575800000000  0.6245735100000001  0.0396829400000000   0.5396829400000001  0.6197575799999999  0.1245735100000000   0.7103170599999999  0.6254264899999999  0.3697575800000000   0.7103170599999999  0.3745735100000000  0.1302424200000000   0.1254264900000000  0.1302424200000000  0.2896829400000000   0.8745735100000001  0.6302424200000001  0.2103170600000000   0.8697575800000000  0.2103170600000000  0.1254264900000000   0.1302424200000000  0.2896829400000000  0.1254264900000000   0.1245735100000000  0.4603170600000000  0.8802424200000000   0.8802424200000000  0.8754264899999999  0.0396829400000000   0.8754264899999999  0.0396829400000000  0.8802424200000000   0.6197575799999999  0.8754264899999999  0.9603170599999999   0.1245735100000000  0.5396829400000001  0.6197575799999999   0.2053152400000000  0.7946847600000000  0.2946847600000000   0.5446847600000000  0.9553152400000000  0.0446847600000000   0.4553152400000000  0.4553152400000000  0.4553152400000000   0.5446847600000000  0.0446847600000000  0.4553152400000000   0.7053152400000000  0.7053152400000000  0.7053152400000000   0.2946847600000000  0.7946847600000000  0.7053152400000000   0.7946847600000000  0.7053152400000000  0.2946847600000000   0.9553152400000000  0.0446847600000000  0.5446847600000000   0.7053152400000000  0.2946847600000000  0.7946847600000000   0.0446847600000000  0.4553152400000000  0.5446847600000000   0.9553152400000000  0.9553152400000000  0.9553152400000000   0.0446847600000000  0.5446847600000000  0.9553152400000000   0.2053152400000000  0.2053152400000000  0.2053152400000000   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0.2500000000000000  0.7557922400000000   0.7500000000000000  0.7442077600000000  0.0000000000000000   0.2557922400000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.2557922400000000  0.5000000000000000   0.2442077600000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.5057922400000000   0.4942077600000000  0.5000000000000000  0.7500000000000000   0.0057922400000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.4942077600000000  0.5000000000000000   0.7500000000000000  0.5057922400000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.7442077600000000vasp-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