# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b6776ee-56ea-48ae-8193-a5d6d5435d35/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 Dy2Zr2O7 / P2_1 (4) / materials id 772760](https://mdr.nims.go.jp/datasets/650a1693-d993-4bb6-9f1d-eb3e0b354dd3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  56</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 Dy Zr O   1.0     7.7524349399999997    0.0000000000000000   -0.0033995700000000     0.0000000000000000    5.4630538900000003    0.0000000000000000    -2.0061815200000002    0.0000000000000000   13.4234376700000002 Dy Zr O   8   8  28Direct   0.1351675100000000  0.6714324700000001  0.5596809300000001   0.2396782500000000  0.2234435100000000  0.9285436800000000   0.2866121300000000  0.7577090399999999  0.1335841400000000   0.3610092400000000  0.2362002000000000  0.3959726600000000   0.6389907600000000  0.7362002000000001  0.6040273400000000   0.7133878700000000  0.2577090400000000  0.8664158600000000   0.7603217500000000  0.7234435100000001  0.0714563200000000   0.8648324900000000  0.1714324700000000  0.4403190700000000   0.0743267100000000  0.7331291300000000  0.3196826100000000   0.0267170100000000  0.2388091600000000  0.1190973700000000   0.4109735200000000  0.2218623100000000  0.6717141900000000   0.4675705700000000  0.7367089000000000  0.8719723200000000   0.5324294300000000  0.2367089000000000  0.1280276800000000   0.5890264800000000  0.7218623100000000  0.3282858100000000   0.9732829900000000  0.7388091600000000  0.8809026300000000   0.9256732900000000  0.2331291300000000  0.6803173900000000   0.0790474200000000  0.4464469500000000  0.4171830200000000   0.9952810400000000  0.5824611600000000  0.1738224100000000   0.1702939200000000  0.3646369200000000  0.6750231900000000   0.2228388000000000  0.6185361800000000  0.8844543600000000   0.1528596800000000  0.9548412600000000  0.4352578300000000   0.0736258500000000  0.9510339600000000  0.0217068500000000   0.1392844800000000  0.0346404600000000  0.2309761700000000   0.3648874100000000  0.8841459400000000  0.6251683900000000   0.4174831900000000  0.0890549000000000  0.8272467400000000   0.2722028900000000  0.3642399300000000  0.0862274700000000   0.3229742300000000  0.5940995300000000  0.2976789500000000   0.4238675900000000  0.4221326900000000  0.5461380200000000   0.5577704900000000  0.4561982400000000  0.9756013800000000   0.5275478200000000  0.5257491700000000  0.7636428500000000   0.4724521800000000  0.0257491700000000  0.2363571500000000   0.4422295100000000  0.9561982400000000  0.0243986200000000   0.5761324100000000  0.9221326900000000  0.4538619800000000   0.6770257700000000  0.0940995300000000  0.7023210500000000   0.7277971100000000  0.8642399300000000  0.9137725300000000   0.5825168100000000  0.5890549000000000  0.1727532600000000   0.6351125900000000  0.3841459400000000  0.3748316100000000   0.8607155200000001  0.5346404600000000  0.7690238300000000   0.9263741500000000  0.4510339600000000  0.9782931499999999   0.8471403200000001  0.4548412600000000  0.5647421699999999   0.7771612000000000  0.1185361800000000  0.1155456400000000   0.8297060800000000  0.8646369200000000  0.3249768100000000   0.0047189600000000  0.0824611600000000  0.8261775900000000   0.9209525800000000  0.9464469500000000  0.5828169800000000vasp-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     4     1 0.000 0.000 0.000