schema_version: 1
mode: fixed-dyn
structure:
  cell:
    values:
    - - 20.0
      - 0.0
      - 0.0
    - - 0.0
      - 20.0
      - 0.0
    - - 0.0
      - 0.0
      - 20.0
    unit: bohr
  fractional_positions:
  - - 0.0
    - 0.0
    - 0.0
  - - 0.25
    - 0.25
    - 0.0
  - - 0.0
    - 0.25
    - 0.25
  - - 0.25
    - 0.0
    - 0.25
  - - 0.0
    - 0.0
    - 0.5
  - - 0.25
    - 0.25
    - 0.5
  - - 0.0
    - 0.25
    - 0.75
  - - 0.25
    - 0.0
    - 0.75
  - - 0.0
    - 0.5
    - 0.0
  - - 0.25
    - 0.75
    - 0.0
  - - 0.0
    - 0.75
    - 0.25
  - - 0.25
    - 0.5
    - 0.25
  - - 0.0
    - 0.5
    - 0.5
  - - 0.25
    - 0.75
    - 0.5
  - - 0.0
    - 0.75
    - 0.75
  - - 0.25
    - 0.5
    - 0.75
  - - 0.5
    - 0.0
    - 0.0
  - - 0.75
    - 0.25
    - 0.0
  - - 0.5
    - 0.25
    - 0.25
  - - 0.75
    - 0.0
    - 0.25
  - - 0.5
    - 0.0
    - 0.5
  - - 0.75
    - 0.25
    - 0.5
  - - 0.5
    - 0.25
    - 0.75
  - - 0.75
    - 0.0
    - 0.75
  - - 0.5
    - 0.5
    - 0.0
  - - 0.75
    - 0.75
    - 0.0
  - - 0.5
    - 0.75
    - 0.25
  - - 0.75
    - 0.5
    - 0.25
  - - 0.5
    - 0.5
    - 0.5
  - - 0.75
    - 0.75
    - 0.5
  - - 0.5
    - 0.75
    - 0.75
  - - 0.75
    - 0.5
    - 0.75
  masses:
    values:
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    unit: rydberg_mass
  species:
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
  - Ar
potential:
  sigma:
    value: 6.425071384432807
    unit: bohr
  epsilon:
    value: 0.0007643798968087139
    unit: rydberg
timestep:
  value: 200.0
  unit: rydberg_time
steps: 1000
cutoff:
  value: 40.0
  unit: bohr
image_range:
- 3
- 3
- 3
external_pressure:
  value: 0.0
  unit: rydberg / bohr ** 3
cell_inertia:
  value: 0.9186799999999999
  unit: rydberg_mass
temperature:
  value: 200.0
  unit: kelvin
temperature_control:
  interval: 100
  max_rescales: 10
  relative_tolerance: 0.001
initialization:
  mode: thermal
  seed: 119
output_interval: 1
title: 'Test: md of Ar atom in fcc cell                        (title)'