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0K/text/rot_0.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (47.02, 56.20, 53.47) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (25.37, 25.37, 32.09) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.01, -0.27, 0.96)
-  Axis 2: (-0.47, 0.85, 0.23)
-  Axis 3: (0.88, 0.45, 0.14)
+  Axis 1: (0.71, -0.71, 0.00)
+  Axis 2: (-0.63, -0.63, 0.46)
+  Axis 3: (-0.32, -0.32, -0.89)
 Rotation applied: x=0°, y=0°, z=0°.

0K/text/rot_1.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-59.41, 11.20, 67.63) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-26.92, 6.89, 39.31) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (0.39, -0.16, 0.91)
-  Axis 2: (0.63, 0.77, -0.14)
-  Axis 3: (0.67, -0.62, -0.40)
+  Axis 1: (0.45, 0.88, 0.16)
+  Axis 2: (0.85, -0.48, 0.23)
+  Axis 3: (0.27, 0.03, -0.96)
 Rotation applied: x=3.5°, y=-16.2°, z=108.3°.

0K/text/rot_10.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-2.27, -32.82, 84.53) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-1.67, -22.68, 42.43) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.44, -0.90, 0.07)
-  Axis 2: (-0.71, 0.39, 0.58)
-  Axis 3: (0.55, -0.21, 0.81)
+  Axis 1: (0.75, -0.59, -0.29)
+  Axis 2: (0.60, 0.44, 0.67)
+  Axis 3: (-0.27, -0.67, 0.69)
 Rotation applied: x=70.0°, y=-26.1°, z=-23.4°.

0K/text/rot_100.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (19.63, -45.45, 76.00) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (12.43, -19.08, 42.41) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.72, -0.43, -0.55)
-  Axis 2: (-0.58, 0.80, 0.13)
-  Axis 3: (-0.38, -0.41, 0.83)
+  Axis 1: (-0.53, 0.70, 0.47)
+  Axis 2: (-0.66, -0.69, 0.29)
+  Axis 3: (-0.53, 0.16, -0.83)
 Rotation applied: x=10.8°, y=-51.6°, z=179.2°.

0K/text/rot_101.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-5.42, -76.17, -48.96) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-8.44, -40.69, -24.30) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.74, -0.61, 0.29)
-  Axis 2: (-0.67, 0.70, -0.24)
-  Axis 3: (0.06, 0.37, 0.93)
+  Axis 1: (0.78, -0.43, 0.46)
+  Axis 2: (-0.50, 0.01, 0.87)
+  Axis 3: (-0.38, -0.90, -0.21)
 Rotation applied: x=-54.1°, y=69.0°, z=178.7°.

0K/text/rot_102.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-13.63, 28.34, -85.08) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-8.88, 20.10, -42.83) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.65, 0.76, -0.07)
-  Axis 2: (0.62, 0.57, 0.54)
-  Axis 3: (-0.45, -0.31, 0.84)
+  Axis 1: (0.60, 0.77, 0.24)
+  Axis 2: (-0.66, 0.31, 0.68)
+  Axis 3: (-0.45, 0.56, -0.69)
 Rotation applied: x=-110.2°, y=29.1°, z=37.5°.

0K/text/rot_103.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-31.17, -13.40, 84.12) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-12.33, -3.51, 46.40) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.68, -0.18, -0.71)
-  Axis 2: (-0.04, -0.96, 0.28)
-  Axis 3: (-0.73, 0.22, 0.65)
+  Axis 1: (0.06, -1.00, -0.06)
+  Axis 2: (0.99, 0.06, -0.10)
+  Axis 3: (0.10, -0.05, 0.99)
 Rotation applied: x=22.3°, y=-25.3°, z=134.3°.

0K/text/rot_104.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-44.19, 69.96, 37.16) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-25.97, 37.83, 14.53) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.32, 0.67, -0.67)
-  Axis 2: (-0.59, -0.69, -0.42)
-  Axis 3: (0.74, -0.26, -0.61)
+  Axis 1: (0.83, 0.45, 0.32)
+  Axis 2: (-0.30, -0.12, 0.95)
+  Axis 3: (-0.46, 0.89, -0.04)
 Rotation applied: x=120.1°, y=-20.8°, z=-173.6°.

0K/text/rot_105.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-84.73, -12.92, 29.69) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-42.57, -8.71, 20.72) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.06, -0.67, 0.74)
-  Axis 2: (0.56, 0.59, 0.58)
-  Axis 3: (0.82, -0.45, -0.34)
+  Axis 1: (-0.26, -0.57, -0.78)
+  Axis 2: (0.68, -0.69, 0.27)
+  Axis 3: (-0.69, -0.46, 0.56)
 Rotation applied: x=-40.7°, y=-34.3°, z=124.0°.

0K/text/rot_106.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-39.29, -61.06, 54.36) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-25.93, -30.20, 27.07) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.92, 0.26, 0.28)
-  Axis 2: (0.30, 0.03, 0.95)
-  Axis 3: (-0.24, -0.97, 0.11)
+  Axis 1: (0.52, 0.28, 0.81)
+  Axis 2: (-0.43, 0.90, -0.04)
+  Axis 3: (0.74, 0.33, -0.59)
 Rotation applied: x=57.3°, y=20.9°, z=-111.1°.

0K/text/rot_107.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-65.86, -16.23, 60.23) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-35.33, -2.85, 32.57) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.13, 0.75, 0.65)
-  Axis 2: (-0.26, 0.61, -0.75)
-  Axis 3: (0.96, 0.27, -0.11)
+  Axis 1: (-0.56, 0.62, -0.55)
+  Axis 2: (0.62, 0.75, 0.21)
+  Axis 3: (-0.55, 0.22, 0.81)
 Rotation applied: x=32.4°, y=15.3°, z=177.7°.

0K/text/rot_108.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (19.13, 81.81, -34.19) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (14.76, 40.90, -20.65) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.96, -0.11, 0.24)
-  Axis 2: (0.08, 0.73, 0.68)
-  Axis 3: (-0.25, 0.68, -0.69)
+  Axis 1: (-0.02, 0.46, 0.89)
+  Axis 2: (0.78, -0.55, 0.30)
+  Axis 3: (0.63, 0.70, -0.35)
 Rotation applied: x=117.4°, y=68.1°, z=137.7°.

0K/text/rot_109.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (7.28, 23.19, 87.39) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-0.77, 15.70, 45.50) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.42, 0.88, 0.21)
-  Axis 2: (0.89, 0.36, 0.26)
-  Axis 3: (-0.16, -0.30, 0.94)
+  Axis 1: (-0.96, -0.27, 0.08)
+  Axis 2: (0.26, -0.73, 0.63)
+  Axis 3: (-0.12, 0.63, 0.77)
 Rotation applied: x=56.4°, y=-44.7°, z=-141.0°.

0K/text/rot_11.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (72.56, 9.83, -53.53) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (37.71, 10.94, -27.84) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.03, -0.88, 0.47)
-  Axis 2: (0.06, 0.47, 0.88)
-  Axis 3: (1.00, -0.05, -0.04)
+  Axis 1: (0.37, 0.58, 0.73)
+  Axis 2: (0.75, -0.65, 0.14)
+  Axis 3: (0.55, 0.49, -0.67)
 Rotation applied: x=-135.8°, y=-22.6°, z=10.1°.

0K/text/rot_110.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-83.19, 12.96, -33.75) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-43.02, 2.41, -21.45) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (0.11, 0.36, 0.93)
-  Axis 2: (-0.18, 0.93, -0.34)
-  Axis 3: (0.98, 0.13, -0.17)
+  Axis 1: (0.15, 0.97, -0.20)
+  Axis 2: (0.71, -0.25, -0.66)
+  Axis 3: (-0.68, -0.04, -0.73)
 Rotation applied: x=177.9°, y=-18.5°, z=-145.2°.

0K/text/rot_111.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-45.10, -8.48, 78.24) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-23.63, 1.29, 41.92) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.14, -0.77, -0.62)
-  Axis 2: (0.43, -0.61, 0.67)
-  Axis 3: (0.89, 0.18, -0.41)
+  Axis 1: (0.65, -0.66, 0.39)
+  Axis 2: (-0.72, -0.70, 0.03)
+  Axis 3: (-0.25, 0.29, 0.92)
 Rotation applied: x=36.1°, y=-2.4°, z=173.0°.

0K/text/rot_112.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-29.79, 72.53, -45.60) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-15.24, 35.27, -29.00) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.28, -0.01, 0.96)
-  Axis 2: (0.53, 0.84, 0.16)
-  Axis 3: (0.80, -0.55, 0.23)
+  Axis 1: (-0.69, -0.61, -0.39)
+  Axis 2: (-0.72, 0.53, 0.44)
+  Axis 3: (0.06, -0.58, 0.81)
 Rotation applied: x=162.9°, y=15.1°, z=174.7°.

0K/text/rot_113.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-21.13, -44.15, 76.37) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-11.05, -18.25, 43.15) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (0.27, 0.49, 0.83)
-  Axis 2: (-0.62, 0.75, -0.24)
-  Axis 3: (0.73, 0.45, -0.51)
+  Axis 1: (-0.76, 0.65, 0.08)
+  Axis 2: (0.65, 0.75, 0.09)
+  Axis 3: (0.00, -0.12, 0.99)
 Rotation applied: x=12.9°, y=-18.9°, z=-176.8°.

0K/text/rot_114.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-69.70, -57.61, 7.12) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-38.26, -29.16, -1.71) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.74, 0.19, -0.65)
-  Axis 2: (0.62, -0.19, -0.76)
-  Axis 3: (0.26, 0.96, -0.02)
+  Axis 1: (-0.37, 0.43, 0.82)
+  Axis 2: (-0.17, 0.84, -0.52)
+  Axis 3: (0.91, 0.33, 0.24)
 Rotation applied: x=118.2°, y=19.5°, z=-85.8°.

0K/text/rot_115.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (46.31, 66.02, -41.52) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (29.24, 31.60, -21.53) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.98, 0.02, -0.19)
-  Axis 2: (-0.06, 0.90, 0.44)
-  Axis 3: (0.18, 0.44, -0.88)
+  Axis 1: (-0.29, 0.71, 0.65)
+  Axis 2: (-0.48, 0.48, -0.74)
+  Axis 3: (0.83, 0.52, -0.20)
 Rotation applied: x=-23.3°, y=79.8°, z=-9.5°.

0K/text/rot_116.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (32.30, 51.09, -67.64) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (15.00, 31.68, -32.99) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.46, 0.88, -0.09)
-  Axis 2: (-0.32, -0.26, -0.91)
-  Axis 3: (0.83, 0.39, -0.40)
+  Axis 1: (-0.47, -0.52, -0.71)
+  Axis 2: (-0.88, 0.27, 0.38)
+  Axis 3: (0.00, -0.81, 0.59)
 Rotation applied: x=-110.4°, y=-4.3°, z=27.4°.

0K/text/rot_117.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (29.46, -26.87, 81.47) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (18.70, -9.32, 43.36) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.87, -0.42, -0.26)
-  Axis 2: (-0.43, 0.90, -0.01)
-  Axis 3: (-0.24, -0.10, 0.96)
+  Axis 1: (0.32, -0.89, -0.33)
+  Axis 2: (0.67, 0.46, -0.59)
+  Axis 3: (0.67, -0.03, 0.74)
 Rotation applied: x=44.0°, y=-57.2°, z=142.4°.

0K/text/rot_118.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-78.91, 30.68, 32.54) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-41.22, 12.40, 21.54) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.47, -0.66, 0.59)
-  Axis 2: (-0.76, -0.03, -0.65)
-  Axis 3: (-0.45, 0.75, 0.49)
+  Axis 1: (-0.49, -0.14, -0.86)
+  Axis 2: (0.16, -0.98, 0.07)
+  Axis 3: (0.86, 0.10, -0.51)
 Rotation applied: x=-45.3°, y=-46.6°, z=92.4°.

0K/text/rot_119.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (32.17, -57.12, 62.69) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (20.81, -26.09, 34.69) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.94, -0.20, -0.28)
-  Axis 2: (-0.29, 0.89, 0.35)
-  Axis 3: (-0.17, -0.41, 0.89)
+  Axis 1: (-0.16, 0.74, 0.65)
+  Axis 2: (0.67, 0.57, -0.47)
+  Axis 3: (0.72, -0.36, 0.59)
 Rotation applied: x=5.1°, y=-72.0°, z=170.7°.

0K/text/rot_12.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (12.79, 59.80, 66.99) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (8.18, 35.55, 31.40) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.61, -0.75, 0.25)
-  Axis 2: (-0.65, 0.29, -0.70)
-  Axis 3: (-0.46, 0.59, 0.66)
+  Axis 1: (0.63, -0.59, 0.50)
+  Axis 2: (0.64, 0.04, -0.76)
+  Axis 3: (-0.43, -0.81, -0.41)
 Rotation applied: x=89.3°, y=-14.9°, z=137.6°.

0K/text/rot_120.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (29.21, 6.10, -85.66) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (18.57, -1.58, -44.38) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.87, 0.47, 0.16)
-  Axis 2: (0.43, 0.87, -0.23)
-  Axis 3: (0.25, 0.14, 0.96)
+  Axis 1: (-0.32, -0.94, -0.10)
+  Axis 2: (0.67, -0.30, 0.68)
+  Axis 3: (-0.67, 0.15, 0.73)
 Rotation applied: x=-119.6°, y=47.2°, z=-129.3°.

0K/text/rot_121.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-4.51, 83.74, 34.57) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (2.53, 45.52, 15.46) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.89, -0.46, -0.04)
-  Axis 2: (-0.06, 0.04, 1.00)
-  Axis 3: (-0.46, 0.89, -0.06)
+  Axis 1: (-0.08, -0.32, 0.95)
+  Axis 2: (0.91, -0.41, -0.06)
+  Axis 3: (0.40, 0.86, 0.32)
 Rotation applied: x=72.5°, y=31.7°, z=117.1°.

0K/text/rot_122.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (72.45, -34.62, 42.20) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (39.44, -21.34, 17.50) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (0.30, -0.88, -0.38)
-  Axis 2: (-0.20, -0.45, 0.87)
-  Axis 3: (0.93, 0.19, 0.31)
+  Axis 1: (0.52, 0.32, -0.79)
+  Axis 2: (-0.51, -0.63, -0.59)
+  Axis 3: (0.68, -0.71, 0.16)
 Rotation applied: x=97.2°, y=7.8°, z=22.9°.

0K/text/rot_123.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-74.94, 28.25, 42.58) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-40.18, 19.04, 18.44) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.23, 0.95, -0.19)
-  Axis 2: (-0.13, -0.23, -0.97)
-  Axis 3: (0.96, 0.20, -0.17)
+  Axis 1: (0.45, 0.10, 0.88)
+  Axis 2: (-0.59, -0.71, 0.38)
+  Axis 3: (-0.67, 0.69, 0.26)
 Rotation applied: x=86.5°, y=17.4°, z=-162.1°.

0K/text/rot_124.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-6.13, -71.34, 55.69) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-8.94, -37.87, 28.33) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.92, -0.13, 0.38)
-  Axis 2: (-0.36, -0.16, -0.92)
-  Axis 3: (-0.18, 0.98, -0.10)
+  Axis 1: (0.44, 0.47, 0.77)
+  Axis 2: (0.75, -0.66, -0.03)
+  Axis 3: (0.49, 0.59, -0.64)
 Rotation applied: x=51.2°, y=20.7°, z=-89.7°.

0K/text/rot_125.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (34.11, 14.63, 82.77) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (14.01, 11.85, 44.50) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.20, 0.91, 0.36)
-  Axis 2: (0.98, 0.21, 0.02)
-  Axis 3: (0.06, -0.35, 0.93)
+  Axis 1: (-0.93, -0.14, 0.33)
+  Axis 2: (0.30, -0.81, 0.51)
+  Axis 3: (0.20, 0.57, 0.80)
 Rotation applied: x=35.8°, y=-54.2°, z=-134.2°.

0K/text/rot_126.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-3.35, 70.80, -56.60) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-7.36, 36.18, -30.88) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.73, -0.07, -0.68)
-  Axis 2: (-0.68, 0.02, 0.73)
-  Axis 3: (0.04, -1.00, 0.06)
+  Axis 1: (-0.78, 0.31, 0.55)
+  Axis 2: (0.52, 0.81, 0.27)
+  Axis 3: (-0.36, 0.49, -0.79)
 Rotation applied: x=-150.3°, y=-17.6°, z=111.1°.

0K/text/rot_127.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (36.23, 67.39, -48.72) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (24.08, 32.58, -25.99) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-1.00, -0.03, -0.04)
-  Axis 2: (-0.05, 0.90, 0.43)
-  Axis 3: (-0.03, -0.43, 0.90)
+  Axis 1: (-0.23, 0.70, 0.67)
+  Axis 2: (-0.60, 0.44, -0.67)
+  Axis 3: (0.77, 0.56, -0.32)
 Rotation applied: x=-69.6°, y=87.0°, z=-52.7°.

0K/text/rot_128.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (1.42, 88.78, -18.55) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-0.82, 47.94, -4.31) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.57, 0.54, 0.62)
-  Axis 2: (0.57, -0.27, 0.77)
-  Axis 3: (0.59, 0.79, -0.15)
+  Axis 1: (0.61, 0.08, 0.79)
+  Axis 2: (-0.73, -0.32, 0.60)
+  Axis 3: (-0.30, 0.95, 0.13)
 Rotation applied: x=-66.0°, y=-12.7°, z=35.2°.

0K/text/rot_129.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (8.97, 85.05, -30.24) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (0.42, 43.91, -19.71) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.35, 0.13, -0.93)
-  Axis 2: (-0.92, -0.24, 0.31)
-  Axis 3: (0.18, -0.96, -0.20)
+  Axis 1: (-0.98, 0.09, 0.19)
+  Axis 2: (0.20, 0.70, 0.69)
+  Axis 3: (-0.07, 0.71, -0.70)
 Rotation applied: x=175.6°, y=-19.7°, z=128.7°.

0K/text/rot_13.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (40.57, -81.03, 3.90) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (16.23, -45.22, 2.93) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.53, -0.68, 0.50)
-  Axis 2: (-0.73, 0.07, -0.68)
-  Axis 3: (-0.43, 0.73, 0.54)
+  Axis 1: (-0.65, -0.28, -0.71)
+  Axis 2: (-0.76, 0.15, 0.64)
+  Axis 3: (0.07, -0.95, 0.31)
 Rotation applied: x=19.6°, y=53.1°, z=-86.1°.

0K/text/rot_130.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-81.51, 35.55, -17.91) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-43.94, 19.29, -3.75) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.65, -0.09, 0.76)
-  Axis 2: (-0.59, -0.57, -0.58)
-  Axis 3: (-0.48, 0.82, -0.31)
+  Axis 1: (0.29, 0.76, 0.58)
+  Axis 2: (-0.05, 0.61, -0.79)
+  Axis 3: (0.96, -0.19, -0.22)
 Rotation applied: x=-56.3°, y=0.9°, z=98.1°.

0K/text/rot_131.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-71.89, -55.21, 3.28) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-41.41, -24.52, 1.17) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.84, 0.46, 0.29)
-  Axis 2: (-0.04, -0.59, 0.81)
-  Axis 3: (0.54, 0.67, 0.51)
+  Axis 1: (-0.28, 0.43, -0.86)
+  Axis 2: (0.09, -0.88, -0.47)
+  Axis 3: (0.96, 0.21, -0.20)
 Rotation applied: x=43.8°, y=56.7°, z=-144.7°.

0K/text/rot_132.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-6.10, 55.98, 71.11) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (0.42, 33.19, 34.86) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.78, -0.62, -0.09)
-  Axis 2: (0.23, -0.42, 0.88)
-  Axis 3: (-0.58, 0.67, 0.47)
+  Axis 1: (0.25, -0.70, 0.67)
+  Axis 2: (0.90, -0.08, -0.43)
+  Axis 3: (0.35, 0.71, 0.61)
 Rotation applied: x=69.6°, y=0.3°, z=129.0°.

0K/text/rot_133.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-64.21, -10.98, 63.12) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-30.11, -8.83, 36.50) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.15, 0.80, -0.59)
-  Axis 2: (0.85, 0.41, 0.33)
-  Axis 3: (0.51, -0.45, -0.74)
+  Axis 1: (0.67, 0.38, 0.64)
+  Axis 2: (0.60, -0.78, -0.16)
+  Axis 3: (-0.44, -0.50, 0.75)
 Rotation applied: x=-10.3°, y=-53.2°, z=94.6°.

0K/text/rot_134.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-11.41, 22.92, -87.02) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-8.90, 7.13, -46.77) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (0.16, 0.78, 0.60)
-  Axis 2: (0.85, 0.20, -0.49)
-  Axis 3: (-0.51, 0.59, -0.63)
+  Axis 1: (-0.97, -0.15, 0.16)
+  Axis 2: (-0.18, 0.97, -0.19)
+  Axis 3: (-0.13, -0.21, -0.97)
 Rotation applied: x=-144.9°, y=18.4°, z=153.0°.

0K/text/rot_135.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (87.15, -19.42, 16.00) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (47.31, -4.67, 7.54) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.63, -0.65, 0.41)
-  Axis 2: (-0.38, 0.73, 0.57)
-  Axis 3: (-0.67, 0.21, -0.71)
+  Axis 1: (-0.04, 0.73, 0.68)
+  Axis 2: (-0.18, 0.66, -0.73)
+  Axis 3: (0.98, 0.15, -0.11)
 Rotation applied: x=-172.0°, y=-64.3°, z=20.1°.

0K/text/rot_136.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (63.88, -60.16, 22.99) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (30.75, -32.91, 16.98) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (0.04, -0.18, 0.98)
-  Axis 2: (0.93, 0.37, 0.03)
-  Axis 3: (-0.37, 0.91, 0.18)
+  Axis 1: (0.75, 0.65, -0.09)
+  Axis 2: (-0.39, 0.55, 0.74)
+  Axis 3: (-0.54, 0.52, -0.66)
 Rotation applied: x=-18.9°, y=10.9°, z=-96.7°.

0K/text/rot_137.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (11.89, -56.26, 70.15) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (10.55, -32.30, 34.10) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.44, 0.86, 0.25)
-  Axis 2: (0.82, 0.50, -0.28)
-  Axis 3: (0.37, -0.09, 0.93)
+  Axis 1: (0.96, 0.29, -0.03)
+  Axis 2: (-0.09, 0.40, 0.91)
+  Axis 3: (0.27, -0.87, 0.41)
 Rotation applied: x=94.2°, y=-43.4°, z=13.6°.

0K/text/rot_138.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (15.95, 13.44, 88.28) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (3.14, 4.98, 47.77) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.83, 0.09, 0.55)
-  Axis 2: (0.25, 0.94, 0.24)
-  Axis 3: (-0.49, 0.34, -0.80)
+  Axis 1: (-0.24, -0.96, 0.12)
+  Axis 2: (0.93, -0.19, 0.32)
+  Axis 3: (-0.28, 0.18, 0.94)
 Rotation applied: x=31.5°, y=-36.0°, z=-66.5°.

0K/text/rot_139.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (-26.27, 28.27, 82.09) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (-12.73, 20.38, 41.71) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.39, -0.89, -0.26)
-  Axis 2: (0.48, -0.43, 0.76)
-  Axis 3: (0.79, -0.17, -0.59)
+  Axis 1: (-0.62, 0.61, -0.49)
+  Axis 2: (0.78, 0.47, -0.40)
+  Axis 3: (0.02, 0.63, 0.77)
 Rotation applied: x=59.4°, y=-9.1°, z=159.7°.

0K/text/rot_14.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (61.98, 13.15, -64.91) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (34.46, 1.45, -33.58) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.77, 0.63, -0.06)
-  Axis 2: (0.62, 0.77, 0.16)
-  Axis 3: (-0.14, -0.09, 0.99)
+  Axis 1: (-0.40, -0.80, -0.44)
+  Axis 2: (0.28, -0.56, 0.78)
+  Axis 3: (0.87, -0.18, -0.45)
 Rotation applied: x=-97.9°, y=71.1°, z=-122.4°.

0K/text/rot_140.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (5.67, -37.21, -82.53) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (0.18, -24.30, -41.55) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (0.07, 1.00, -0.01)
-  Axis 2: (0.93, -0.07, -0.37)
-  Axis 3: (-0.37, 0.02, -0.93)
+  Axis 1: (-0.99, -0.11, 0.06)
+  Axis 2: (0.12, -0.62, 0.78)
+  Axis 3: (-0.05, 0.78, 0.63)
 Rotation applied: x=-105.4°, y=40.4°, z=175.5°.

0K/text/rot_141.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (18.52, 1.28, -88.79) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (15.38, 1.47, -45.59) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.85, -0.48, 0.22)
-  Axis 2: (-0.52, 0.67, -0.53)
-  Axis 3: (-0.10, 0.56, 0.82)
+  Axis 1: (0.67, -0.72, 0.20)
+  Axis 2: (0.51, 0.64, 0.57)
+  Axis 3: (0.54, 0.28, -0.80)
 Rotation applied: x=-120.4°, y=28.3°, z=-68.5°.

0K/text/rot_142.txt

@@ -1,16 +1,16 @@
-The nanoparticle spans about 17.1 Šin x, 17.2 Šin y, and 18.4 Šin z, enclosing a volume of 5448.0 ų.
-Its center of mass is located at (19.47, 78.77, -40.56) Å.
-The radius of gyration is 7.28 Å.
-On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms.
-Approximately 74 atoms are located on the surface, with 221 forming the interior.
-The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515.
-Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
-Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52).
-Coordination variance is 2.21.
-The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å.
-The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°.
+The nanoparticle spans about 17.2 Šin x, 17.2 Šin y, and 17.5 Šin z, enclosing a volume of 5156.9 ų.
+Its center of mass is located at (4.65, 42.97, -21.19) Å.
+The radius of gyration is 7.15 Å.
+On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms.
+Approximately 70 atoms are located on the surface, with 217 forming the interior.
+The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509.
+Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00.
+Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45).
+Coordination variance is 2.56.
+The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å.
+The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°.
 The principal axes of the structure (as unit vectors) are:
-  Axis 1: (-0.78, 0.40, -0.48)
-  Axis 2: (0.49, -0.09, -0.87)
-  Axis 3: (0.39, 0.91, 0.13)
+  Axis 1: (-0.47, 0.43, 0.77)
+  Axis 2: (-0.85, -0.44, -0.28)
+  Axis 3: (-0.22, 0.79, -0.58)
 Rotation applied: x=-139.0°, y=-32.0°, z=81.3°.