# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ecdb3142-4fd9-458b-a167-157c901f5573/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 Sm3ReO8 / P2_1/c (14) / materials id 7423](https://mdr.nims.go.jp/datasets/3ae2f5c5-6fc2-4e7e-934d-53c57ce22798)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 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>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 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 Sm Re   1.0     7.2894416399999997    0.0000000000000000    0.0161052600000000     0.0000000000000000    6.0853012900000003    0.0000000000000000    -5.2085679499999999    0.0000000000000000   13.6351734300000000 O Sm Re  32  12   4Direct   0.0224822400000000  0.8033355799999999  0.4796572800000000   0.9775177600000000  0.3033355800000000  0.0203427200000000   0.9775177600000000  0.1966644200000000  0.5203427199999999   0.0224822400000000  0.6966644200000001  0.9796572800000000   0.2496386800000000  0.0449952700000000  0.4041871300000000   0.7503613200000000  0.5449952700000000  0.0958128700000000   0.7503613200000000  0.9550047300000000  0.5958128700000000   0.2496386800000000  0.4550047300000000  0.9041871300000000   0.3320847800000000  0.6507461999999999  0.3303901300000000   0.6679152200000000  0.1507462000000000  0.1696098700000000   0.6679152200000000  0.3492538000000000  0.6696098699999999   0.3320847800000000  0.8492538000000001  0.8303901300000001   0.1202946900000000  0.4502576700000000  0.4101759000000000   0.8797053100000000  0.9502576700000001  0.0898241000000000   0.8797053100000000  0.5497423299999999  0.5898241000000000   0.1202946900000000  0.0497423300000000  0.9101759000000000   0.3132857300000000  0.5302723100000000  0.6731174799999999   0.6867142700000000  0.0302723100000000  0.8268825200000001   0.6867142700000000  0.4697276900000000  0.3268825200000000   0.3132857300000000  0.9697276900000000  0.1731174800000000   0.6457071000000000  0.5302545500000000  0.8409840900000000   0.3542929000000000  0.0302545500000000  0.6590159099999999   0.3542929000000000  0.4697454500000000  0.1590159100000000   0.6457071000000000  0.9697454500000000  0.3409840900000000   0.4106441200000000  0.8034585700000000  0.0190672300000000   0.5893558800000001  0.3034585700000000  0.4809327700000000   0.5893558800000001  0.1965414300000000  0.9809327700000000   0.4106441200000000  0.6965414300000000  0.5190672300000000   0.9683917500000000  0.7026843899999999  0.7880690700000000   0.0316082500000000  0.2026843900000000  0.7119309300000001   0.0316082500000000  0.2973156100000000  0.2119309300000000   0.9683917500000000  0.7973156100000001  0.2880690700000000   0.8964386000000000  0.3150925000000000  0.8339272700000000   0.1035614000000000  0.8150925000000000  0.6660727300000000   0.1035614000000000  0.6849075000000000  0.1660727300000000   0.8964386000000000  0.1849075000000000  0.3339272700000000   0.6626525400000001  0.6993161600000000  0.4465204500000000   0.3373474600000000  0.1993161600000000  0.0534795500000000   0.3373474600000000  0.3006838400000000  0.5534795500000000   0.6626525400000001  0.8006838400000000  0.9465204500000000   0.5959080000000000  0.7401126800000000  0.2014724500000000   0.4040920000000000  0.2401126800000000  0.2985275500000000   0.4040920000000000  0.2598873200000000  0.7985275500000000   0.5959080000000000  0.7598873200000000  0.7014724500000000   0.1793919000000000  0.7540210500000000  0.9092041300000000   0.8206081000000001  0.2540210500000000  0.5907958700000000   0.8206081000000001  0.2459789500000000  0.0907958700000000   0.1793919000000000  0.7459789500000000  0.4092041300000000vasp-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     3     1 0.000 0.000 0.000