{
  "schema_version": 1,
  "mode": "metric-dyn",
  "structure": {
    "cell": {
      "values": [
        [
          11.0,
          0.0,
          0.0
        ],
        [
          0.0,
          11.0,
          0.0
        ],
        [
          0.0,
          0.0,
          11.0
        ]
      ],
      "unit": "bohr"
    },
    "fractional_positions": [
      [
        0.0,
        0.0,
        0.0
      ],
      [
        0.5,
        0.5,
        0.0
      ],
      [
        0.0,
        0.5,
        0.5
      ],
      [
        0.5,
        0.0,
        0.5
      ]
    ],
    "masses": {
      "values": [
        33072.479999999996,
        33072.479999999996,
        33072.479999999996,
        33072.479999999996
      ],
      "unit": "rydberg_mass"
    },
    "species": [
      "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": [
    6,
    6,
    6
  ],
  "external_pressure": {
    "value": 0.0,
    "unit": "rydberg / bohr ** 3"
  },
  "cell_inertia": {
    "value": 0.9186799999999999,
    "unit": "rydberg_mass / bohr ** 4"
  },
  "temperature": {
    "value": 0.0,
    "unit": "kelvin"
  },
  "temperature_control": {
    "interval": 2200,
    "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)"
}