crystal_distance 実行例
help出力 crystal_distance.py --help
Lattice parameters: [5.62, 5.62, 5.62, 90.0, 90.0, 90.0]
Lattice vectors:
ax: ( 5.62, 0, 0) A
ay: ( 2.546e-10, 5.62, 0) A
az: ( 2.546e-10, 0, 5.62) A
Metric tensor:
gij: ( 31.58, 1.431e-09, 1.431e-09) A
( 1.431e-09, 31.58, 6.48e-20) A
( 1.431e-09, 6.48e-20, 31.58) A
Volume: 177.5 A^3
Unit cell volume: 177.5 A^3
Reciprocal lattice parameters: [0.17793594306049823, 0.17793594306049823, 0.17793594306049823, 90.00000000257246, 90.00000000516778, 90.00000000516778]
Reciprocal lattice vectors:
Rax: ( 0.1779, -8.06e-12, -8.06e-12) A^-1
Ray: ( 0, 0.1779, 0) A^-1
Raz: ( 0, 0, 0.1779) A^-1
Reciprocal lattice metric tensor:
Rgij: ( 0.03166, -1.422e-12, -1.422e-12) A^-1
(-1.422e-12, 0.03166, 6.382e-23) A^-1
(-1.422e-12, 6.382e-23, 0.03166) A^-1
Reciprocal unit cell volume: 0.005634 A^-3
nmax: 1 1 1
Interatomic distances:
Cl1 ( 0.5, 0, 0) - Na4 ( 0.5, 0.5, 0) + ( 0, -1, 0): dis = 2.81 A
Cl1 ( 0.5, 0, 0) - Na3 ( 0.5, 0, 0.5) + ( 0, 0, -1): dis = 2.81 A
Cl1 ( 0.5, 0, 0) - Na1 ( 0, 0, 0) + ( 0, 0, 0): dis = 2.81 A
Cl1 ( 0.5, 0, 0) - Na3 ( 0.5, 0, 0.5) + ( 0, 0, 0): dis = 2.81 A
Cl1 ( 0.5, 0, 0) - Na4 ( 0.5, 0.5, 0) + ( 0, 0, 0): dis = 2.81 A
Cl1 ( 0.5, 0, 0) - Na1 ( 0, 0, 0) + ( 1, 0, 0): dis = 2.81 A
Cl2 ( 0.5, 0.5, 0.5) - Na2 ( 0, 0.5, 0.5) + ( 0, 0, 0): dis = 2.81 A
Cl2 ( 0.5, 0.5, 0.5) - Na3 ( 0.5, 0, 0.5) + ( 0, 0, 0): dis = 2.81 A
Cl2 ( 0.5, 0.5, 0.5) - Na4 ( 0.5, 0.5, 0) + ( 0, 0, 0): dis = 2.81 A
Cl2 ( 0.5, 0.5, 0.5) - Na4 ( 0.5, 0.5, 0) + ( 0, 0, 1): dis = 2.81 A
Cl2 ( 0.5, 0.5, 0.5) - Na3 ( 0.5, 0, 0.5) + ( 0, 1, 0): dis = 2.81 A
Cl2 ( 0.5, 0.5, 0.5) - Na2 ( 0, 0.5, 0.5) + ( 1, 0, 0): dis = 2.81 A
Cl3 ( 0, 0, 0.5) - Na3 ( 0.5, 0, 0.5) + (-1, 0, 0): dis = 2.81 A
Cl3 ( 0, 0, 0.5) - Na2 ( 0, 0.5, 0.5) + ( 0, -1, 0): dis = 2.81 A
Cl3 ( 0, 0, 0.5) - Na1 ( 0, 0, 0) + ( 0, 0, 0): dis = 2.81 A
Cl3 ( 0, 0, 0.5) - Na2 ( 0, 0.5, 0.5) + ( 0, 0, 0): dis = 2.81 A
Cl3 ( 0, 0, 0.5) - Na3 ( 0.5, 0, 0.5) + ( 0, 0, 0): dis = 2.81 A
Cl3 ( 0, 0, 0.5) - Na1 ( 0, 0, 0) + ( 0, 0, 1): dis = 2.81 A
Cl4 ( 0, 0.5, 0) - Na4 ( 0.5, 0.5, 0) + (-1, 0, 0): dis = 2.81 A
Cl4 ( 0, 0.5, 0) - Na2 ( 0, 0.5, 0.5) + ( 0, 0, -1): dis = 2.81 A
Cl4 ( 0, 0.5, 0) - Na1 ( 0, 0, 0) + ( 0, 0, 0): dis = 2.81 A
Cl4 ( 0, 0.5, 0) - Na2 ( 0, 0.5, 0.5) + ( 0, 0, 0): dis = 2.81 A
Cl4 ( 0, 0.5, 0) - Na4 ( 0.5, 0.5, 0) + ( 0, 0, 0): dis = 2.81 A
Cl4 ( 0, 0.5, 0) - Na1 ( 0, 0, 0) + ( 0, 1, 0): dis = 2.81 A
Na1 ( 0, 0, 0) - Cl1 ( 0.5, 0, 0) + (-1, 0, 0): dis = 2.81 A
Na1 ( 0, 0, 0) - Cl4 ( 0, 0.5, 0) + ( 0, -1, 0): dis = 2.81 A
Na1 ( 0, 0, 0) - Cl3 ( 0, 0, 0.5) + ( 0, 0, -1): dis = 2.81 A
Na1 ( 0, 0, 0) - Cl1 ( 0.5, 0, 0) + ( 0, 0, 0): dis = 2.81 A
Na1 ( 0, 0, 0) - Cl3 ( 0, 0, 0.5) + ( 0, 0, 0): dis = 2.81 A
Na1 ( 0, 0, 0) - Cl4 ( 0, 0.5, 0) + ( 0, 0, 0): dis = 2.81 A
Na2 ( 0, 0.5, 0.5) - Cl2 ( 0.5, 0.5, 0.5) + (-1, 0, 0): dis = 2.81 A
Na2 ( 0, 0.5, 0.5) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, 0, 0): dis = 2.81 A
Na2 ( 0, 0.5, 0.5) - Cl3 ( 0, 0, 0.5) + ( 0, 0, 0): dis = 2.81 A
Na2 ( 0, 0.5, 0.5) - Cl4 ( 0, 0.5, 0) + ( 0, 0, 0): dis = 2.81 A
Na2 ( 0, 0.5, 0.5) - Cl4 ( 0, 0.5, 0) + ( 0, 0, 1): dis = 2.81 A
Na2 ( 0, 0.5, 0.5) - Cl3 ( 0, 0, 0.5) + ( 0, 1, 0): dis = 2.81 A
Na3 ( 0.5, 0, 0.5) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, -1, 0): dis = 2.81 A
Na3 ( 0.5, 0, 0.5) - Cl1 ( 0.5, 0, 0) + ( 0, 0, 0): dis = 2.81 A
Na3 ( 0.5, 0, 0.5) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, 0, 0): dis = 2.81 A
Na3 ( 0.5, 0, 0.5) - Cl3 ( 0, 0, 0.5) + ( 0, 0, 0): dis = 2.81 A
Na3 ( 0.5, 0, 0.5) - Cl1 ( 0.5, 0, 0) + ( 0, 0, 1): dis = 2.81 A
Na3 ( 0.5, 0, 0.5) - Cl3 ( 0, 0, 0.5) + ( 1, 0, 0): dis = 2.81 A
Na4 ( 0.5, 0.5, 0) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, 0, -1): dis = 2.81 A
Na4 ( 0.5, 0.5, 0) - Cl1 ( 0.5, 0, 0) + ( 0, 0, 0): dis = 2.81 A
Na4 ( 0.5, 0.5, 0) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, 0, 0): dis = 2.81 A
Na4 ( 0.5, 0.5, 0) - Cl4 ( 0, 0.5, 0) + ( 0, 0, 0): dis = 2.81 A
Na4 ( 0.5, 0.5, 0) - Cl1 ( 0.5, 0, 0) + ( 0, 1, 0): dis = 2.81 A
Na4 ( 0.5, 0.5, 0) - Cl4 ( 0, 0.5, 0) + ( 1, 0, 0): dis = 2.81 A
Cl1 ( 0.5, 0, 0) - Cl3 ( 0, 0, 0.5) + ( 0, 0, 0): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl4 ( 0, 0.5, 0) + ( 0, 0, 0): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl4 ( 0, 0.5, 0) + ( 1, -1, 0): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl3 ( 0, 0, 0.5) + ( 1, 0, -1): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl4 ( 0, 0.5, 0) + ( 0, 0, 1): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl3 ( 0, 0, 0.5) + ( 0, 1, 0): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl3 ( 0, 0, 0.5) + ( 1, 0, 0): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl4 ( 0, 0.5, 0) + ( 1, 0, 0): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl2 ( 0.5, 0.5, 0.5) + (-1, 0, 0): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl1 ( 0.5, 0, 0) + (-1, 0, 1): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, -1, 0): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl1 ( 0.5, 0, 0) + ( 0, 0, 0): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl2 ( 0.5, 0.5, 0.5) + (-1, 0, 0): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl1 ( 0.5, 0, 0) + (-1, 1, 0): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, 0, -1): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl1 ( 0.5, 0, 0) + ( 0, 0, 0): dis = 3.974 A
Na1 ( 0, 0, 0) - Na3 ( 0.5, 0, 0.5) + (-1, 0, 0): dis = 3.974 A
Na1 ( 0, 0, 0) - Na4 ( 0.5, 0.5, 0) + (-1, 0, 0): dis = 3.974 A
Na1 ( 0, 0, 0) - Na4 ( 0.5, 0.5, 0) + ( 0, -1, 0): dis = 3.974 A
Na1 ( 0, 0, 0) - Na3 ( 0.5, 0, 0.5) + ( 0, 0, -1): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na4 ( 0.5, 0.5, 0) + (-1, 0, 1): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na3 ( 0.5, 0, 0.5) + (-1, 1, 0): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na3 ( 0.5, 0, 0.5) + ( 0, 0, 0): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na4 ( 0.5, 0.5, 0) + ( 0, 0, 0): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na2 ( 0, 0.5, 0.5) + ( 0, 0, 0): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na1 ( 0, 0, 0) + ( 0, 0, 1): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na2 ( 0, 0.5, 0.5) + ( 1, -1, 0): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na1 ( 0, 0, 0) + ( 1, 0, 0): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na2 ( 0, 0.5, 0.5) + ( 0, 0, 0): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na1 ( 0, 0, 0) + ( 0, 1, 0): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na2 ( 0, 0.5, 0.5) + ( 1, 0, -1): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na1 ( 0, 0, 0) + ( 1, 0, 0): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, -1, -1): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, -1, 0): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, 0, -1): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, 0, 0): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl1 ( 0.5, 0, 0) + ( 0, 0, 0): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl1 ( 0.5, 0, 0) + ( 0, 0, 1): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl1 ( 0.5, 0, 0) + ( 0, 1, 0): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl1 ( 0.5, 0, 0) + ( 0, 1, 1): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl4 ( 0, 0.5, 0) + ( 0, -1, 0): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl4 ( 0, 0.5, 0) + ( 0, -1, 1): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl4 ( 0, 0.5, 0) + ( 0, 0, 0): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl4 ( 0, 0.5, 0) + ( 0, 0, 1): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl3 ( 0, 0, 0.5) + ( 0, 0, -1): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl3 ( 0, 0, 0.5) + ( 0, 0, 0): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl3 ( 0, 0, 0.5) + ( 0, 1, -1): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl3 ( 0, 0, 0.5) + ( 0, 1, 0): dis = 3.974 A
Na1 ( 0, 0, 0) - Na2 ( 0, 0.5, 0.5) + ( 0, -1, -1): dis = 3.974 A
Na1 ( 0, 0, 0) - Na2 ( 0, 0.5, 0.5) + ( 0, -1, 0): dis = 3.974 A
Na1 ( 0, 0, 0) - Na2 ( 0, 0.5, 0.5) + ( 0, 0, -1): dis = 3.974 A
Na1 ( 0, 0, 0) - Na2 ( 0, 0.5, 0.5) + ( 0, 0, 0): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na1 ( 0, 0, 0) + ( 0, 0, 0): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na1 ( 0, 0, 0) + ( 0, 0, 1): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na1 ( 0, 0, 0) + ( 0, 1, 0): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na1 ( 0, 0, 0) + ( 0, 1, 1): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na4 ( 0.5, 0.5, 0) + ( 0, -1, 0): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na4 ( 0.5, 0.5, 0) + ( 0, -1, 1): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na4 ( 0.5, 0.5, 0) + ( 0, 0, 0): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na4 ( 0.5, 0.5, 0) + ( 0, 0, 1): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na3 ( 0.5, 0, 0.5) + ( 0, 0, -1): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na3 ( 0.5, 0, 0.5) + ( 0, 0, 0): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na3 ( 0.5, 0, 0.5) + ( 0, 1, -1): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na3 ( 0.5, 0, 0.5) + ( 0, 1, 0): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl4 ( 0, 0.5, 0) + ( 0, -1, 0): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl3 ( 0, 0, 0.5) + ( 0, 0, -1): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl3 ( 0, 0, 0.5) + ( 1, 0, 0): dis = 3.974 A
Cl1 ( 0.5, 0, 0) - Cl4 ( 0, 0.5, 0) + ( 1, 0, 0): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl3 ( 0, 0, 0.5) + ( 0, 0, 0): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl4 ( 0, 0.5, 0) + ( 0, 0, 0): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl4 ( 0, 0.5, 0) + ( 1, 0, 1): dis = 3.974 A
Cl2 ( 0.5, 0.5, 0.5) - Cl3 ( 0, 0, 0.5) + ( 1, 1, 0): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl2 ( 0.5, 0.5, 0.5) + (-1, -1, 0): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl1 ( 0.5, 0, 0) + (-1, 0, 0): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, 0, 0): dis = 3.974 A
Cl3 ( 0, 0, 0.5) - Cl1 ( 0.5, 0, 0) + ( 0, 0, 1): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl2 ( 0.5, 0.5, 0.5) + (-1, 0, -1): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl1 ( 0.5, 0, 0) + (-1, 0, 0): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl2 ( 0.5, 0.5, 0.5) + ( 0, 0, 0): dis = 3.974 A
Cl4 ( 0, 0.5, 0) - Cl1 ( 0.5, 0, 0) + ( 0, 1, 0): dis = 3.974 A
Na1 ( 0, 0, 0) - Na4 ( 0.5, 0.5, 0) + (-1, -1, 0): dis = 3.974 A
Na1 ( 0, 0, 0) - Na3 ( 0.5, 0, 0.5) + (-1, 0, -1): dis = 3.974 A
Na1 ( 0, 0, 0) - Na3 ( 0.5, 0, 0.5) + ( 0, 0, 0): dis = 3.974 A
Na1 ( 0, 0, 0) - Na4 ( 0.5, 0.5, 0) + ( 0, 0, 0): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na3 ( 0.5, 0, 0.5) + (-1, 0, 0): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na4 ( 0.5, 0.5, 0) + (-1, 0, 0): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na4 ( 0.5, 0.5, 0) + ( 0, 0, 1): dis = 3.974 A
Na2 ( 0, 0.5, 0.5) - Na3 ( 0.5, 0, 0.5) + ( 0, 1, 0): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na2 ( 0, 0.5, 0.5) + ( 0, -1, 0): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na1 ( 0, 0, 0) + ( 0, 0, 0): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na2 ( 0, 0.5, 0.5) + ( 1, 0, 0): dis = 3.974 A
Na3 ( 0.5, 0, 0.5) - Na1 ( 0, 0, 0) + ( 1, 0, 1): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na2 ( 0, 0.5, 0.5) + ( 0, 0, -1): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na1 ( 0, 0, 0) + ( 0, 0, 0): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na2 ( 0, 0.5, 0.5) + ( 1, 0, 0): dis = 3.974 A
Na4 ( 0.5, 0.5, 0) - Na1 ( 0, 0, 0) + ( 1, 1, 0): dis = 3.974 A
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