# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b1dac4c-a736-47ce-836a-67a92a4104c7/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 Nd2Si2O7 / P2_1/c (14) / materials id 18130](https://mdr.nims.go.jp/datasets/ad1a2e84-0548-4026-8f15-9f91493a58fc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_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 Si Nd   1.0     6.6450256000000003    0.0000000000000000    0.0570574500000000     0.0000000000000000    6.7030992800000000    0.0000000000000000    -4.0313261499999999    0.0000000000000000   12.0446927099999996 O Si Nd  28   8   8Direct   0.8385457700000000  0.8900244800000000  0.5355857000000002   0.1614542300000000  0.3900244800000000  0.9644142999999999   0.1614542300000000  0.1099755200000000  0.4644143000000000   0.8385457700000000  0.6099755200000000  0.0355857000000000   0.6995989300000001  0.1710069400000000  0.3429043100000000   0.3004010700000000  0.6710069400000001  0.1570956900000000   0.3004010700000000  0.8289930599999999  0.6570956900000000   0.6995989300000001  0.3289930600000000  0.8429043100000000   0.3792026600000000  0.4182210500000000  0.3433410200000000   0.6207973400000000  0.9182210500000000  0.1566589800000000   0.6207973400000000  0.5817789500000000  0.6566589800000000   0.3792026600000000  0.0817789500000000  0.8433410200000000   0.7088139099999999  0.0006973800000000  0.7097806200000000   0.2911860900000000  0.5006973800000001  0.7902193800000000   0.2911860900000000  0.9993026200000000  0.2902193800000000   0.7088139099999999  0.4993026200000000  0.2097806200000000   0.5954531800000000  0.2870470700000000  0.0304308800000000   0.4045468200000000  0.7870470700000000  0.4695691200000000   0.4045468200000000  0.7129529299999999  0.9695691200000000   0.5954531800000000  0.2129529300000000  0.5304308799999999   0.7781540800000000  0.9923788600000000  0.9514164700000000   0.2218459200000000  0.4923788600000000  0.5485835299999999   0.2218459200000000  0.0076211400000000  0.0485835300000000   0.7781540800000000  0.5076211400000000  0.4514164700000000   0.9980942600000000  0.2816661800000000  0.1655229100000000   0.0019057400000000  0.7816661800000000  0.3344770900000000   0.0019057400000000  0.7183338200000000  0.8344770900000000   0.9980942600000000  0.2183338200000000  0.6655229100000000   0.7938631200000000  0.0723438500000000  0.6078110400000001   0.2061368800000000  0.5723438500000000  0.8921889600000000   0.2061368800000000  0.9276561500000000  0.3921889600000000   0.7938631200000000  0.4276561500000000  0.1078110400000000   0.6044963500000000  0.3246730900000000  0.4148798800000000   0.3955036500000000  0.8246730900000000  0.0851201200000000   0.3955036500000000  0.6753269100000000  0.5851201200000000   0.6044963500000000  0.1753269100000000  0.9148798800000000   0.3603212500000000  0.1877144600000000  0.6583264400000000   0.6396787500000001  0.6877144600000000  0.8416735600000000   0.6396787500000001  0.8122855400000000  0.3416735600000000   0.3603212500000000  0.3122855400000000  0.1583264400000000   0.0297580800000000  0.3944101200000000  0.3607286000000000   0.9702419200000000  0.8944101200000000  0.1392714000000000   0.9702419200000000  0.6055898800000000  0.6392713999999999   0.0297580800000000  0.1055898800000000  0.8607286000000001vasp-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     2 0.000 0.000 0.000