{
  "silicon": {
    "a_A": 5.4307,
    "cell_diagonal_nm": 0.9406248320664302,
    "rows": [
      {
        "element": "Si",
        "fractional": [
          0.0,
          0.0,
          0.0
        ],
        "fractional_exact": [
          "0",
          "0",
          "0"
        ],
        "xyz_A": [
          0.0,
          0.0,
          0.0
        ]
      },
      {
        "element": "Si",
        "fractional": [
          0.0,
          0.5,
          0.5
        ],
        "fractional_exact": [
          "0",
          "1/2",
          "1/2"
        ],
        "xyz_A": [
          0.0,
          2.71535,
          2.71535
        ]
      },
      {
        "element": "Si",
        "fractional": [
          0.25,
          0.25,
          0.25
        ],
        "fractional_exact": [
          "1/4",
          "1/4",
          "1/4"
        ],
        "xyz_A": [
          1.357675,
          1.357675,
          1.357675
        ]
      },
      {
        "element": "Si",
        "fractional": [
          0.25,
          0.75,
          0.75
        ],
        "fractional_exact": [
          "1/4",
          "3/4",
          "3/4"
        ],
        "xyz_A": [
          1.357675,
          4.073025,
          4.073025
        ]
      },
      {
        "element": "Si",
        "fractional": [
          0.5,
          0.0,
          0.5
        ],
        "fractional_exact": [
          "1/2",
          "0",
          "1/2"
        ],
        "xyz_A": [
          2.71535,
          0.0,
          2.71535
        ]
      },
      {
        "element": "Si",
        "fractional": [
          0.5,
          0.5,
          0.0
        ],
        "fractional_exact": [
          "1/2",
          "1/2",
          "0"
        ],
        "xyz_A": [
          2.71535,
          2.71535,
          0.0
        ]
      },
      {
        "element": "Si",
        "fractional": [
          0.75,
          0.25,
          0.75
        ],
        "fractional_exact": [
          "3/4",
          "1/4",
          "3/4"
        ],
        "xyz_A": [
          4.073025,
          1.357675,
          4.073025
        ]
      },
      {
        "element": "Si",
        "fractional": [
          0.75,
          0.75,
          0.25
        ],
        "fractional_exact": [
          "3/4",
          "3/4",
          "1/4"
        ],
        "xyz_A": [
          4.073025,
          4.073025,
          1.357675
        ]
      }
    ],
    "symmetry_operation_count": 192,
    "coordination_shell": {
      "distance_A": 2.3515620801660755,
      "coordination": 4,
      "neighbors": [
        {
          "row": 3,
          "translation": [
            0,
            0,
            0
          ],
          "element": "Si",
          "vector_A": [
            1.357675,
            1.357675,
            1.357675
          ],
          "distance_A": 2.3515620801660755
        },
        {
          "row": 4,
          "translation": [
            0,
            -1,
            -1
          ],
          "element": "Si",
          "vector_A": [
            1.357675,
            -1.357675,
            -1.357675
          ],
          "distance_A": 2.3515620801660755
        },
        {
          "row": 7,
          "translation": [
            -1,
            0,
            -1
          ],
          "element": "Si",
          "vector_A": [
            -1.357675,
            1.357675,
            -1.357675
          ],
          "distance_A": 2.3515620801660755
        },
        {
          "row": 8,
          "translation": [
            -1,
            -1,
            0
          ],
          "element": "Si",
          "vector_A": [
            -1.357675,
            -1.357675,
            1.357675
          ],
          "distance_A": 2.3515620801660755
        }
      ],
      "angles_deg": [
        109.47122063449069,
        109.47122063449069,
        109.47122063449069,
        109.47122063449069,
        109.47122063449069,
        109.47122063449069
      ],
      "same_species_distance_A": 2.3515620801660755,
      "same_species_count": 4,
      "cluster_span_nm": 0.38400847965897833
    },
    "d111_nm": 0.3135416106888101,
    "d220_nm": 0.19200423982948917,
    "two_theta111_deg": 28.443705904996648,
    "factors": {
      "111": {
        "real": 4,
        "imaginary": -4,
        "amplitude": 5.656854249492381,
        "intensity": 32
      },
      "200": {
        "real": 0,
        "imaginary": 0,
        "amplitude": 0.0,
        "intensity": 0
      },
      "220": {
        "real": 8,
        "imaginary": 0,
        "amplitude": 8.0,
        "intensity": 64
      }
    }
  },
  "diamond": {
    "a_A": 3.56679,
    "cell_diagonal_nm": 0.6177861499928595,
    "rows": [
      {
        "element": "C",
        "fractional": [
          0.0,
          0.0,
          0.0
        ],
        "fractional_exact": [
          "0",
          "0",
          "0"
        ],
        "xyz_A": [
          0.0,
          0.0,
          0.0
        ]
      },
      {
        "element": "C",
        "fractional": [
          0.0,
          0.5,
          0.5
        ],
        "fractional_exact": [
          "0",
          "1/2",
          "1/2"
        ],
        "xyz_A": [
          0.0,
          1.783395,
          1.783395
        ]
      },
      {
        "element": "C",
        "fractional": [
          0.25,
          0.25,
          0.25
        ],
        "fractional_exact": [
          "1/4",
          "1/4",
          "1/4"
        ],
        "xyz_A": [
          0.8916975,
          0.8916975,
          0.8916975
        ]
      },
      {
        "element": "C",
        "fractional": [
          0.25,
          0.75,
          0.75
        ],
        "fractional_exact": [
          "1/4",
          "3/4",
          "3/4"
        ],
        "xyz_A": [
          0.8916975,
          2.6750925,
          2.6750925
        ]
      },
      {
        "element": "C",
        "fractional": [
          0.5,
          0.0,
          0.5
        ],
        "fractional_exact": [
          "1/2",
          "0",
          "1/2"
        ],
        "xyz_A": [
          1.783395,
          0.0,
          1.783395
        ]
      },
      {
        "element": "C",
        "fractional": [
          0.5,
          0.5,
          0.0
        ],
        "fractional_exact": [
          "1/2",
          "1/2",
          "0"
        ],
        "xyz_A": [
          1.783395,
          1.783395,
          0.0
        ]
      },
      {
        "element": "C",
        "fractional": [
          0.75,
          0.25,
          0.75
        ],
        "fractional_exact": [
          "3/4",
          "1/4",
          "3/4"
        ],
        "xyz_A": [
          2.6750925,
          0.8916975,
          2.6750925
        ]
      },
      {
        "element": "C",
        "fractional": [
          0.75,
          0.75,
          0.25
        ],
        "fractional_exact": [
          "3/4",
          "3/4",
          "1/4"
        ],
        "xyz_A": [
          2.6750925,
          2.6750925,
          0.8916975
        ]
      }
    ],
    "symmetry_operation_count": 192,
    "d111_nm": 0.20592871666428655,
    "d220_nm": 0.1261050698034183,
    "two_theta111_deg": 43.93263657780445
  },
  "halite": {
    "a_A": 5.64056,
    "cell_diagonal_nm": 0.9769736503140706,
    "rows": [
      {
        "element": "Na",
        "fractional": [
          0.0,
          0.0,
          0.0
        ],
        "fractional_exact": [
          "0",
          "0",
          "0"
        ],
        "xyz_A": [
          0.0,
          0.0,
          0.0
        ]
      },
      {
        "element": "Na",
        "fractional": [
          0.0,
          0.5,
          0.5
        ],
        "fractional_exact": [
          "0",
          "1/2",
          "1/2"
        ],
        "xyz_A": [
          0.0,
          2.82028,
          2.82028
        ]
      },
      {
        "element": "Na",
        "fractional": [
          0.5,
          0.0,
          0.5
        ],
        "fractional_exact": [
          "1/2",
          "0",
          "1/2"
        ],
        "xyz_A": [
          2.82028,
          0.0,
          2.82028
        ]
      },
      {
        "element": "Na",
        "fractional": [
          0.5,
          0.5,
          0.0
        ],
        "fractional_exact": [
          "1/2",
          "1/2",
          "0"
        ],
        "xyz_A": [
          2.82028,
          2.82028,
          0.0
        ]
      },
      {
        "element": "Cl",
        "fractional": [
          0.0,
          0.0,
          0.5
        ],
        "fractional_exact": [
          "0",
          "0",
          "1/2"
        ],
        "xyz_A": [
          0.0,
          0.0,
          2.82028
        ]
      },
      {
        "element": "Cl",
        "fractional": [
          0.0,
          0.5,
          0.0
        ],
        "fractional_exact": [
          "0",
          "1/2",
          "0"
        ],
        "xyz_A": [
          0.0,
          2.82028,
          0.0
        ]
      },
      {
        "element": "Cl",
        "fractional": [
          0.5,
          0.0,
          0.0
        ],
        "fractional_exact": [
          "1/2",
          "0",
          "0"
        ],
        "xyz_A": [
          2.82028,
          0.0,
          0.0
        ]
      },
      {
        "element": "Cl",
        "fractional": [
          0.5,
          0.5,
          0.5
        ],
        "fractional_exact": [
          "1/2",
          "1/2",
          "1/2"
        ],
        "xyz_A": [
          2.82028,
          2.82028,
          2.82028
        ]
      }
    ],
    "symmetry_operation_count": 192,
    "coordination_shell": {
      "distance_A": 2.82028,
      "coordination": 6,
      "neighbors": [
        {
          "row": 5,
          "translation": [
            0,
            0,
            -1
          ],
          "element": "Cl",
          "vector_A": [
            0.0,
            0.0,
            -2.82028
          ],
          "distance_A": 2.82028
        },
        {
          "row": 5,
          "translation": [
            0,
            0,
            0
          ],
          "element": "Cl",
          "vector_A": [
            0.0,
            0.0,
            2.82028
          ],
          "distance_A": 2.82028
        },
        {
          "row": 6,
          "translation": [
            0,
            -1,
            0
          ],
          "element": "Cl",
          "vector_A": [
            0.0,
            -2.82028,
            0.0
          ],
          "distance_A": 2.82028
        },
        {
          "row": 6,
          "translation": [
            0,
            0,
            0
          ],
          "element": "Cl",
          "vector_A": [
            0.0,
            2.82028,
            0.0
          ],
          "distance_A": 2.82028
        },
        {
          "row": 7,
          "translation": [
            -1,
            0,
            0
          ],
          "element": "Cl",
          "vector_A": [
            -2.82028,
            0.0,
            0.0
          ],
          "distance_A": 2.82028
        },
        {
          "row": 7,
          "translation": [
            0,
            0,
            0
          ],
          "element": "Cl",
          "vector_A": [
            2.82028,
            0.0,
            0.0
          ],
          "distance_A": 2.82028
        }
      ],
      "angles_deg": [
        180.0,
        90.0,
        90.0,
        90.0,
        90.0,
        90.0,
        90.0,
        90.0,
        90.0,
        180.0,
        90.0,
        90.0,
        90.0,
        90.0,
        180.0
      ],
      "same_species_distance_A": 3.9884782256895925,
      "same_species_count": 12,
      "cluster_span_nm": 0.564056
    },
    "factors": {
      "111": {
        "real": -24,
        "imaginary": 0,
        "amplitude": 24.0,
        "intensity": 576
      },
      "200": {
        "real": 112,
        "imaginary": 0,
        "amplitude": 112.0,
        "intensity": 12544
      }
    },
    "equal_factors": {
      "111": {
        "real": 0,
        "imaginary": 0,
        "amplitude": 0.0,
        "intensity": 0
      },
      "200": {
        "real": 8,
        "imaginary": 0,
        "amplitude": 8.0,
        "intensity": 64
      }
    }
  },
  "checks": {
    "exact_root_structure_factors": true,
    "decimal_closed_form_distances": {
      "silicon_nearest_A": 2.3515620801660755,
      "halite_unlike_A": 2.82028,
      "halite_like_A": 3.9884782256895925
    },
    "cell_counts": {
      "silicon": 8,
      "diamond": 8,
      "halite": 8
    }
  }
}