@mmoderwell's Files

Ouro

Docs
Blog

Join for free Sign in

Teams
Search

Assets

Quests
Posts
APIs
Data

Teams
Search

Assets

Quests
Posts
APIs
Data

Teams
Search

Assets

Quests
Posts
APIs
Data

@mmoderwell's Files

Files

1278 total

Fe2NiMn (Pmm2) - relaxed - doped B 2.0% - relaxed 1

.cif file

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -867.4086 eV; energy change = -10.9891 eV; symmetry: P1 → P1

4mo

Nd2Fe14B (P4_2/mnm)

.cif file

Crystal from description (space group: P4_2/mnm #136, crystal system: tetragonal, point group: 4/mmm)

4mo

Fe4BiNiS (P4/mmm)

.cif file

Fe4BiNiS (auto-selected SG: P4/m #83, calculated SG: P4/mmm #123, optimized: 20 steps, cell relaxed (isotropic))

4mo

Fe4BiNiS (Cm)

.cif file

Fe4BiNiS (auto-selected SG: P3 #143, calculated SG: Cm #8, optimized: 263 steps, cell relaxed (isotropic))

4mo

Fe4BiNiS (Amm2) 1

.cif file

Fe4BiNiS (auto-selected SG: Pmmm #47, calculated SG: Amm2 #38, optimized: 276 steps, cell relaxed (isotropic))

4mo

Fe4BiNiS (Amm2)

.cif file

Fe4BiNiS (auto-selected SG: P-42m #111, calculated SG: Amm2 #38, optimized: 84 steps, cell relaxed (isotropic))

4mo

Fe4BiNiS (Pmm2)

.cif file

Fe4BiNiS (auto-selected space group: Pmm2 #25, optimized: 55 steps, cell relaxed (isotropic))

4mo

BaCaCuSrO (P3m1) 1

.cif file

BaCaCuSrO (auto-selected SG: P3 #143, calculated SG: P3m1 #156, optimized: 57 steps, cell relaxed (isotropic))

4mo

BaCaCuSrO (P3m1)

.cif file

BaCaCuSrO (auto-selected space group: P3m1 #156)

4mo

Fe12Bi2S (P1) 2

.cif file

Crystal from description (space group: P1 #1, crystal system: triclinic, point group: 1)

4mo

Fe12Bi2S (P1) 1

.cif file

Fe12Bi2S (auto-selected SG: P6/m #175, calculated SG: P1 #1, optimized: 200 steps, cell relaxed (isotropic))

4mo

Fe12Bi2S (P1)

.cif file

Fe12Bi2S (auto-selected SG: P312 #149, calculated SG: P1 #1, optimized: 274 steps, cell relaxed (isotropic))

4mo

Fe14Bi2S (P31m) - relaxed - phonon dispersion

Image file

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.05 THz

4mo

Fe14Bi2S phase diagram

.html file

Phase diagram of Fe14Bi2S; eabovehull: 0.325059 eV/atom; predicted_stable: False

4mo

Fe14Bi2S (P31m) - relaxed

.cif file

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -125.4837 eV; energy change = -0.0003 eV; symmetry: P31m → P31m

4mo

Fe14Bi2S (P31m)

.cif file

Fe14Bi2S (auto-selected SG: P6/m #175, calculated SG: P31m #157, optimized: 157 steps, cell relaxed (isotropic))

4mo

Fe14Bi2S (P1) 2

.cif file

Fe14Bi2S (auto-selected SG: P6mm #183, calculated SG: P1 #1, optimized: 213 steps, cell relaxed (isotropic))

4mo

Fe14Bi2S (P1) 1

.cif file

Fe14Bi2S (auto-selected SG: P6/mmm #191, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

4mo

FeBiS (P3m1)

.cif file

FeBiS (auto-selected SG: P3 #143, calculated SG: P3m1 #156, optimized: 20 steps, cell relaxed (isotropic))

4mo

FeBiS (P4/mmm)

.cif file

FeBiS (auto-selected SG: Pmmm #47, calculated SG: P4/mmm #123, optimized: 13 steps, cell relaxed (isotropic))

4mo