diff --git a/src/autoplex/auto/rss/jobs.py b/src/autoplex/auto/rss/jobs.py index ae126e75e..b499dcad0 100644 --- a/src/autoplex/auto/rss/jobs.py +++ b/src/autoplex/auto/rss/jobs.py @@ -50,6 +50,7 @@ def initial_rss( regularization: bool = False, retain_existing_sigma: bool = False, scheme: str | None = None, + element_order: list | None = None, reg_minmax: list[tuple] | None = None, distillation: bool = False, force_max: float | None = None, @@ -128,6 +129,12 @@ def initial_rss( If set to True, existing sigma values for specific configurations will remain unchanged. scheme: str | None Scheme to use for regularization. Default is None. + element_order: + List of atomic numbers in order of choice (e.g. [42, 16] for MoS2). + This value is useful when constructing high-dimensional convex hulls based on the + "volume-stoichiometry" scheme. Specially, if the dataset contains compounds with + different numbers of constituent elements (e.g., both binary and ternary structures), + this value must be explicitly set to ensure the convex hull is constructed consistently. reg_minmax: list[tuple] | None A list of tuples representing the minimum and maximum values for regularization. distillation: bool @@ -204,6 +211,7 @@ def initial_rss( regularization=regularization, retain_existing_sigma=retain_existing_sigma, scheme=scheme, + element_order=element_order, distillation=distillation, force_max=force_max, force_label=force_label, @@ -280,6 +288,7 @@ def do_rss_iterations( regularization: bool = False, retain_existing_sigma: bool = False, scheme: str | None = None, + element_order: list | None = None, reg_minmax: list[tuple] | None = None, distillation: bool = True, force_max: float = 200, @@ -399,6 +408,12 @@ def do_rss_iterations( If set to True, existing sigma values for specific configurations will remain unchanged. scheme: str | None Scheme to use for regularization. Default is None. + element_order: + List of atomic numbers in order of choice (e.g. [42, 16] for MoS2). + This value is useful when constructing high-dimensional convex hulls based on the + "volume-stoichiometry" scheme. Specially, if the dataset contains compounds with + different numbers of constituent elements (e.g., both binary and ternary structures), + this value must be explicitly set to ensure the convex hull is constructed consistently. reg_minmax: list[tuple] | None A list of tuples representing the minimum and maximum values for regularization. distillation: bool @@ -570,6 +585,7 @@ def do_rss_iterations( regularization=regularization, retain_existing_sigma=retain_existing_sigma, scheme=scheme, + element_order=element_order, distillation=distillation, force_max=force_max, force_label=force_label, @@ -638,6 +654,7 @@ def do_rss_iterations( regularization=regularization, retain_existing_sigma=retain_existing_sigma, scheme=scheme, + element_order=element_order, reg_minmax=reg_minmax, distillation=distillation, force_max=force_max, diff --git a/src/autoplex/data/common/jobs.py b/src/autoplex/data/common/jobs.py index 68f7b9870..476c32a23 100644 --- a/src/autoplex/data/common/jobs.py +++ b/src/autoplex/data/common/jobs.py @@ -699,6 +699,7 @@ def preprocess_data( regularization: bool = False, retain_existing_sigma: bool = False, scheme: str = "linear-hull", + element_order: list | None = None, distillation: bool = False, force_max: float = 40, force_label: str = "REF_forces", @@ -728,6 +729,12 @@ def preprocess_data( If set to True, existing sigma values for specific configurations will remain unchanged. scheme: str Scheme to use for regularization. + element_order: + List of atomic numbers in order of choice (e.g. [42, 16] for MoS2). + This value is useful when constructing high-dimensional convex hulls based on the + "volume-stoichiometry" scheme. Specially, if the dataset contains compounds with + different numbers of constituent elements (e.g., both binary and ternary structures), + this value must be explicitly set to ensure the convex hull is constructed consistently. distillation: bool If True, apply data distillation. force_max: float @@ -787,6 +794,7 @@ def preprocess_data( reg_minmax=reg_minmax, isolated_atom_energies=isolated_atom_energies, scheme=scheme, + element_order=element_order, retain_existing_sigma=retain_existing_sigma, ) diff --git a/src/autoplex/data/common/utils.py b/src/autoplex/data/common/utils.py index dcb675282..77e50aeb8 100644 --- a/src/autoplex/data/common/utils.py +++ b/src/autoplex/data/common/utils.py @@ -28,10 +28,10 @@ from sklearn.model_selection import StratifiedShuffleSplit from autoplex.fitting.common.regularization import ( - calculate_hull_3d, + calculate_hull_nd, get_convex_hull, get_e_distance_to_hull, - get_e_distance_to_hull_3d, + get_e_distance_to_hull_nd, label_stoichiometry_volume, ) @@ -1340,7 +1340,7 @@ def convexhull_cur( The scheme to use for the convex hull calculation. Default is 'linear-hull' (2D E,V hull). For 2-component systems with varying stoichiometry, - use 'volume-stoichiometry' (3D E,V,mole-fraction hull). + use 'volume-stoichiometry' (>=3D E,V,mole-fraction hull). TODO: need to generalise this to ND hulls for mcp systems. GST good test case. @@ -1380,11 +1380,11 @@ def convexhull_cur( energy_name=energy_label, element_order=element_order, ) - hull = calculate_hull_3d(points) + hull = calculate_hull_nd(points) des = np.array( [ - get_e_distance_to_hull_3d( + get_e_distance_to_hull_nd( hull, at, isolated_atom_energies=isolated_atom_energies, diff --git a/src/autoplex/fitting/common/regularization.py b/src/autoplex/fitting/common/regularization.py index 7d2d3c99a..6ee335434 100644 --- a/src/autoplex/fitting/common/regularization.py +++ b/src/autoplex/fitting/common/regularization.py @@ -7,7 +7,7 @@ import numpy as np from ase import Atoms -from scipy.spatial import ConvexHull, Delaunay +from scipy.spatial import ConvexHull logging.basicConfig( level=logging.INFO, format="%(asctime)s - %(levelname)s - %(message)s" @@ -115,8 +115,8 @@ def set_custom_sigma( points = label_stoichiometry_volume( atoms, isolated_atom_energies, energy_name, element_order=element_order ) # label atoms with volume and mole fraction - hull = calculate_hull_3d(points) # calculate 3D convex hull - get_e_distance_func = get_e_distance_to_hull_3d # type: ignore + hull = calculate_hull_nd(points) + get_e_distance_func = get_e_distance_to_hull_nd # type: ignore points = {} for group in sorted( @@ -151,6 +151,7 @@ def set_custom_sigma( val, energy_name=energy_name, isolated_atom_energies=isolated_atom_energies, + element_order=element_order, ) if de > max_energy: @@ -266,7 +267,11 @@ def get_convex_hull( continue try: volume_per_atom = atom.get_volume() / len(atom) - energy_per_atom = atom.info[energy_name] / len(atom) + energy_per_atom = ( + atom.info[energy_name] / len(atom) + if energy_name != "energy" + else atom.get_potential_energy() / len(atom) + ) points_list.append((volume_per_atom, energy_per_atom)) except KeyError: failed_count += 1 @@ -321,7 +326,11 @@ def get_e_distance_to_hull( """ volume = atoms.get_volume() / len(atoms) - energy = atoms.info[energy_name] / len(atoms) + energy = ( + atoms.info[energy_name] / len(atoms) + if energy_name != "energy" + else atoms.get_potential_energy() / len(atoms) + ) tp = np.array([volume, energy]) hull_ps = hull.points if isinstance(hull, ConvexHull) else hull @@ -444,13 +453,16 @@ def label_stoichiometry_volume( energy = ( atom.info[energy_name] - sum([isolated_atom_energies[j] for j in atom.get_atomic_numbers()]) + if energy_name != "energy" + else atom.get_potential_energy() + - sum([isolated_atom_energies[j] for j in atom.get_atomic_numbers()]) ) / len(atom) mole_frac = get_mole_frac(atom, element_order=element_order) points_list.append(np.hstack((mole_frac, volume, energy))) except KeyError: traceback.print_exc() points = np.array(points_list) - return points.T[:, np.argsort(points.T[0])].T + return points[np.lexsort(points.T[::-1])] def point_in_triangle_2D(p1, p2, p3, pn) -> bool: @@ -490,7 +502,7 @@ def point_in_triangle_2D(p1, p2, p3, pn) -> bool: ) -def point_in_triangle_nd(pn, *preg) -> bool: +def point_in_simplex_nd(pn, *preg) -> bool: """ Check if a point is inside a region of hyperplanes in N dimensions. @@ -501,40 +513,17 @@ def point_in_triangle_nd(pn, *preg) -> bool: pn: Point to check (in ND) *preg: - List of points defining (in ND) to check against - - """ - hull = Delaunay(preg) - return hull.find_simplex(pn) >= 0 - - -def calculate_hull_3d(points_3d) -> ConvexHull: - """ - Calculate the convex hull in 3D. - - Parameters - ---------- - points_3d: - point in 3D - - Returns - ------- - convex hull in 3D. + A list of points defining an (N-1)D simplex. """ - p0 = np.array( - [ - (points_3d[:, i].max() - points_3d[:, i].min()) / 2 + points_3d[:, i].min() - for i in range(2) - ] - + [-1e6] - ) # test point to get the visible facets from below - pn = np.vstack((p0, points_3d)) - - hull = ConvexHull(pn, qhull_options="QG0") - hull.remove_dim = [] - - return hull + preg = np.array(preg) + pn = np.array(pn) + if preg.shape[1] != pn.shape[0]: + raise ValueError( + f"Point and points must have the same dimensionality. Got {pn.shape[0]} and {preg.shape[1]}." + ) + hull = ConvexHull(preg) + return np.all(np.dot(hull.equations[:, :-1], pn) + hull.equations[:, -1] <= 1e-10) def calculate_hull_nd(points_nd) -> ConvexHull: @@ -564,21 +553,21 @@ def calculate_hull_nd(points_nd) -> ConvexHull: for i in range(points_nd.shape[1]): if np.all(points_nd.T[i, 0] == points_nd.T[i, :]): pn = np.delete(pn, i, axis=1) - print(f"Convex hull lower dimensional - removing dimension {i}") + logging.info(f"Convex hull lower dimensional - removing dimension {i}") remove_dim.append(i) hull = ConvexHull(pn, qhull_options="QG0") - print("done calculating hull") + logging.info("done calculating hull") hull.remove_dim = remove_dim return hull -def get_e_distance_to_hull_3d( +def get_e_distance_to_hull_nd( hull, atoms, isolated_atom_energies=None, energy_name="energy", element_order=None ) -> float: """ - Calculate the energy distance to the convex hull in 3D. + Calculate the energy distance to the N-dimensional convex hull. Parameters ---------- @@ -602,33 +591,41 @@ def get_e_distance_to_hull_3d( energy = ( atoms.info[energy_name] - sum([isolated_atom_energies[j] for j in atoms.get_atomic_numbers()]) + if energy_name != "energy" + else atoms.get_potential_energy() + - sum([isolated_atom_energies[j] for j in atoms.get_atomic_numbers()]) ) / len(atoms) volume = atoms.get_volume() / len(atoms) - sp = np.hstack([mole_frac, volume, energy]) + for i in hull.remove_dim: sp = np.delete(sp, i) if len(sp[:-1]) == 1: - # print('doing convexhull analysis in 1D') + logging.info("doing convexhull analysis in 1D") return get_e_distance_to_hull(hull, atoms, energy_name=energy_name) - for _ct, visible_facet in enumerate(hull.simplices[hull.good]): - if point_in_triangle_nd(sp[:-1], *hull.points[visible_facet][:, :-1]): - n_3 = hull.points[visible_facet] - energy = sp[-1] + for _, visible_facet in enumerate(hull.simplices[hull.good]): + if point_in_simplex_nd(sp[:-1], *hull.points[visible_facet][:, :-1]): + n_d = hull.points[visible_facet] + + if n_d.shape[1] == 3: + norm = np.cross(n_d[2] - n_d[0], n_d[1] - n_d[0]) + plane_norm = norm / np.linalg.norm(norm) + else: + relative_vectors = n_d[:-1] - n_d[0] + plane_norm = np.linalg.lstsq( + relative_vectors, np.ones(relative_vectors.shape[0]), rcond=None + )[0] - norm = np.cross(n_3[2] - n_3[0], n_3[1] - n_3[0]) - plane_norm = norm / np.linalg.norm(norm) # plane normal - plane_constant = np.dot(plane_norm, n_3[0]) # plane constant + plane_constant = np.dot(plane_norm, n_d[0]) return ( energy - - (plane_constant - plane_norm[0] * sp[0] - plane_norm[1] * sp[1]) - / plane_norm[2] + - (plane_constant - np.dot(plane_norm[:-1], sp[:-1])) / plane_norm[-1] ) - print("Failed to find distance to hull") + logging.info("Failed to find distance to hull in ND") return 1e6 diff --git a/tests/fitting/common/test_regularization.py b/tests/fitting/common/test_regularization.py index 0f58b07d0..b252ff2a8 100644 --- a/tests/fitting/common/test_regularization.py +++ b/tests/fitting/common/test_regularization.py @@ -1,106 +1,120 @@ -from ase.io import read +"""Unit tests for the regularization functions in fitting.common.""" + from ase.atoms import Atom +from ase.io import read + from autoplex.fitting.common.regularization import ( - set_custom_sigma, + calculate_hull_nd, get_convex_hull, get_e_distance_to_hull, + get_e_distance_to_hull_nd, get_intersect, get_mole_frac, label_stoichiometry_volume, - point_in_triangle_nd, - point_in_triangle_2D, - calculate_hull_nd, - calculate_hull_3d, - get_e_distance_to_hull_3d, piecewise_linear, + point_in_triangle_2D, + point_in_simplex_nd, + set_custom_sigma, ) def test_set_sigma(test_dir): + """Tests regularization.""" # data setup - test_atoms = read(test_dir / 'fitting/pre_xyz_train_more_data.extxyz', ':') + test_atoms = read(test_dir / "fitting/pre_xyz_train_more_data.extxyz", ":") isol_es = {3: -0.28649227, 17: -0.28649227} - reg_minmax = [(0.1, 1), (0.001, 0.1), - (0.0316, 0.316), - (0.0632, 0.632)] + reg_minmax = [(0.1, 1), (0.001, 0.1), (0.0316, 0.316), (0.0632, 0.632)] # test series of options for set_sigma - atoms_modi = set_custom_sigma(test_atoms, - reg_minmax, - scheme='linear-hull', ) - assert atoms_modi[2].info['energy_sigma'] == 0.001 + atoms_modi = set_custom_sigma( + test_atoms, + reg_minmax, + scheme="linear-hull", + ) + assert atoms_modi[2].info["energy_sigma"] == 0.001 - atoms_modi = set_custom_sigma(test_atoms, - reg_minmax, - scheme='linear-hull', - config_type_override={'test': [1e-4, 1e-4, 1e-4]} - ) - assert atoms_modi[2].info['energy_sigma'] == 1e-4 + atoms_modi = set_custom_sigma( + test_atoms, + reg_minmax, + scheme="linear-hull", + config_type_override={"test": [1e-4, 1e-4, 1e-4]}, + ) + assert atoms_modi[2].info["energy_sigma"] == 1e-4 - atoms_modi[0].info['REF_energy'] += 20 + atoms_modi[0].info["REF_energy"] += 20 for atoms in atoms_modi[:3]: atoms.set_cell([10, 10, 10]) for atoms in atoms_modi[4:]: atoms.set_cell([11, 11, 11]) - atoms_modi = set_custom_sigma(test_atoms, - reg_minmax, - scheme='linear-hull', - max_energy=0.05, - isolated_atom_energies=isol_es, - element_order=[3, 17], - ) + atoms_modi = set_custom_sigma( + test_atoms, + reg_minmax, + scheme="linear-hull", + max_energy=0.05, + isolated_atom_energies=isol_es, + element_order=[3, 17], + ) assert len(atoms_modi) < len(test_atoms) - atoms_modi[0].append(Atom('Li', [1, 1, 1])) - atoms_modi = set_custom_sigma(test_atoms, - reg_minmax, - scheme='volume-stoichiometry', - isolated_atom_energies=isol_es, - element_order=[3, 17], - ) + atoms_modi[0].append(Atom("Li", [1, 1, 1])) + atoms_modi = set_custom_sigma( + test_atoms, + reg_minmax, + scheme="volume-stoichiometry", + isolated_atom_energies=isol_es, + element_order=[3, 17], + ) assert True # TODO: modify this to test actual condition def test_auxiliary_functions(test_dir, memory_jobstore, clean_dir): - from ase.io import read - from ase import Atoms + """Tests auxiliary functions related to convex hull.""" import numpy as np + from ase.io import read file = test_dir / "fitting" / "ref_files" / "quip_train.extxyz" - atoms: list[Atoms] = read(file, ":") + atoms = read(file, ":") # Define the arrays - array1 = np.array([ - [15.2266087, -3.81106994], - [15.2266087, -3.80983557], - [16.2004607, -3.81927384], - [8000.0, -0.28663766] - ]) - - array2 = np.array([ - [15.2266087, -3.80983557], - [15.2266087, -3.81106994], - [16.2004607, -3.81927264], - [16.2004607, -3.81927384], - [16.4281758, -3.81869979], - [8000.0, -0.28663766], - [17.6913485, -3.80636951], - [17.6913485, -3.80665250], - [19.0176670, -3.77969777], - [8000.0, -0.27567309], - ]) - - array3 = np.array([[0.00000000e+00, 8.00000000e+03, -1.45390000e-04], - [5.00000000e-01, 1.76913485e+01, -3.53493109e+00], - [5.00000000e-01, 1.52266087e+01, -3.53839715e+00], - [5.00000000e-01, 1.62004607e+01, -3.54783542e+00], - [5.00000000e-01, 1.62004607e+01, -3.54783422e+00], - [5.00000000e-01, 1.76913485e+01, -3.53521408e+00], - [5.00000000e-01, 1.64281758e+01, -3.54726137e+00], - [5.00000000e-01, 1.90176670e+01, -3.50825935e+00], - [5.00000000e-01, 1.52266087e+01, -3.53963152e+00], - [1.00000000e+00, 8.00000000e+03, -1.92885200e-02]]) + array1 = np.array( + [ + [15.2266087, -3.81106994], + [15.2266087, -3.80983557], + [16.2004607, -3.81927384], + [8000.0, -0.28663766], + ] + ) + + array2 = np.array( + [ + [15.2266087, -3.80983557], + [15.2266087, -3.81106994], + [16.2004607, -3.81927264], + [16.2004607, -3.81927384], + [16.4281758, -3.81869979], + [8000.0, -0.28663766], + [17.6913485, -3.80636951], + [17.6913485, -3.80665250], + [19.0176670, -3.77969777], + [8000.0, -0.27567309], + ] + ) + + array3 = np.array( + [ + [0.00000000e00, 8.00000000e03, -1.45390000e-04], + [5.00000000e-01, 1.76913485e01, -3.53493109e00], + [5.00000000e-01, 1.52266087e01, -3.53839715e00], + [5.00000000e-01, 1.62004607e01, -3.54783542e00], + [5.00000000e-01, 1.62004607e01, -3.54783422e00], + [5.00000000e-01, 1.76913485e01, -3.53521408e00], + [5.00000000e-01, 1.64281758e01, -3.54726137e00], + [5.00000000e-01, 1.90176670e01, -3.50825935e00], + [5.00000000e-01, 1.52266087e01, -3.53963152e00], + [1.00000000e00, 8.00000000e03, -1.92885200e-02], + ] + ) lower_half_hull_points, points = get_convex_hull(atoms, energy_name="REF_energy") @@ -122,15 +136,18 @@ def arrays_allclose(array1, array2): assert arrays_allclose(label, array3) calc_hull = calculate_hull_nd(points) - calc_hull_3D = calculate_hull_3d(label) - fraction_list = [[1.0]] + [[0.0]] + [[0.5]] * 8 + calc_hull_ND = calculate_hull_nd(label) + fraction_list = [[1.0]] + [[0.0]] + [[0.5]] * 8 for atom, fraction in zip(atoms, fraction_list): - get_e_dist_hull = get_e_distance_to_hull(calc_hull, atom, energy_name="REF_energy") + get_e_dist_hull = get_e_distance_to_hull( + calc_hull, atom, energy_name="REF_energy" + ) assert get_e_dist_hull == 0 - get_e_dist_hull_3D = get_e_distance_to_hull_3d(calc_hull_3D, atom, {3: -0.28649227, 17: -0.25638457}, - "REF_energy") - assert round(get_e_dist_hull_3D) == 0 + get_e_dist_hull_ND = get_e_distance_to_hull_nd( + calc_hull_ND, atom, {3: -0.28649227, 17: -0.25638457}, "REF_energy" + ) + assert round(get_e_dist_hull_ND) == 0 getmole_frac = get_mole_frac(atom, element_order=[3, 17]) assert getmole_frac == fraction @@ -145,7 +162,7 @@ def arrays_allclose(array1, array2): (1.0, [1.0, 2.0, 3.0]), (2.0, [2.0, 3.0, 4.0]), (3.0, [3.0, 4.0, 5.0]), - (4.0, [4.0, 5.0, 6.0]) + (4.0, [4.0, 5.0, 6.0]), ] # Define test values @@ -157,17 +174,13 @@ def arrays_allclose(array1, array2): # Define a test case for 2D (Triangle) point_2D_inside = np.array([0.5, 0.5]) - region_2D = [ - np.array([0.0, 0.0]), - np.array([1.0, 0.0]), - np.array([0.0, 1.0]) - ] + region_2D = [np.array([0.0, 0.0]), np.array([1.0, 0.0]), np.array([0.0, 1.0])] point_2D_outside = np.array([1.5, 1.5]) # Test 2D case - inside_result_2D = point_in_triangle_nd(point_2D_inside, *region_2D) - outside_result_2D = point_in_triangle_nd(point_2D_outside, *region_2D) + inside_result_2D = point_in_simplex_nd(point_2D_inside, *region_2D) + outside_result_2D = point_in_simplex_nd(point_2D_outside, *region_2D) # Point point_2D_inside inside region: assert inside_result_2D @@ -180,16 +193,61 @@ def arrays_allclose(array1, array2): np.array([0.0, 0.0, 0.0]), np.array([1.0, 0.0, 0.0]), np.array([0.0, 1.0, 0.0]), - np.array([0.0, 0.0, 1.0]) + np.array([0.0, 0.0, 1.0]), ] point_3D_outside = np.array([1.0, 1.0, 1.0]) # Test 3D case - inside_result_3D = point_in_triangle_nd(point_3D_inside, *region_3D) - outside_result_3D = point_in_triangle_nd(point_3D_outside, *region_3D) + inside_result_3D = point_in_simplex_nd(point_3D_inside, *region_3D) + outside_result_3D = point_in_simplex_nd(point_3D_outside, *region_3D) # Point point_3D_inside inside region: assert inside_result_3D # Point point_3D_outside outside region: assert not outside_result_3D + + +def test_regularization_for_three_element_system(test_dir, memory_jobstore, clean_dir): + """Tests auxiliary functions related to three_element_system.""" + import numpy as np + from ase.io import read + import numpy as np + + file = test_dir / "fitting" / "ref_files" / "test_regularization.extxyz" + atoms = read(file, ":") + + points = label_stoichiometry_volume( + atoms, + isolated_atom_energies={3: 0.1, 15: 0.2, 16: 0.3}, + energy_name="energy", + element_order=[3, 15, 16], + ) + + hull = calculate_hull_nd(points) + + des = [ + get_e_distance_to_hull_nd( + hull, + at, + energy_name="energy", + isolated_atom_energies={3: 0.1, 15: 0.2, 16: 0.3}, + element_order=[3, 15, 16], + ) + for at in atoms + ] + + print("Values in des:", des) + assert all(d >= -1e-3 for d in des) + + reg_minmax = [(0.1, 1), (0.001, 0.1), (0.0316, 0.316), (0.0632, 0.632)] + + atoms_modi = set_custom_sigma( + atoms, + reg_minmax, + scheme="volume-stoichiometry", + isolated_atom_energies={3: 0.1, 15: 0.2, 16: 0.3}, + element_order=[3, 15, 16], + energy_name="energy", + ) + assert atoms_modi[2].info["energy_sigma"] == 1e-3 diff --git a/tests/test_data/fitting/ref_files/test_regularization.extxyz b/tests/test_data/fitting/ref_files/test_regularization.extxyz new file mode 100644 index 000000000..3e841577b --- /dev/null +++ b/tests/test_data/fitting/ref_files/test_regularization.extxyz @@ -0,0 +1,31785 @@ +80 +energy=-367.79658582 energy_per_at=-4.59745732275 virial=[18.20432039 -0.65747515 -1.50002889 -0.65747515 22.16315442 -0.06194374 -1.50002889 -0.06194374 13.68101099] Lattice="10.908198048 0.0 0.0 0.0 13.80022649 0.0 3.655949442 0.0 10.540016569" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li2p2s6_64000" config_type=lsp pbc="T T T" +Li 10.02740000 10.12250000 9.04994000 0.11083700 -0.13460000 -0.02745700 +Li 5.21306000 3.52245000 3.33735000 0.14724500 0.32323400 -0.36432100 +Li 1.28605000 4.41594000 1.13320000 -0.07264700 -0.09237100 -0.08503200 +Li 10.41320000 6.06627000 4.28837000 0.28268300 -0.08404700 -0.05573900 +Li 8.16870000 3.71264000 9.06104000 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6.74784736] Lattice="10.908198048 0.0 0.0 0.0 13.80022649 0.0 3.655949442 0.0 10.540016569" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li2p2s6_68500" config_type=lsp pbc="T T T" +Li 9.88690000 10.17350000 9.33414000 -0.07044600 -0.12650600 -0.20843300 +Li 5.31460000 3.54139000 3.01512000 0.07982000 0.15700700 -0.03757000 +Li 1.50232000 4.26569000 1.06532000 -0.39687700 0.26895900 0.06916900 +Li 10.35540000 5.98567000 4.17814000 0.32072800 -0.26436400 -0.20065800 +Li 8.14050000 3.99414000 9.00892000 0.25035300 0.17685900 -0.09129400 +Li 8.99274000 1.57602000 5.78731000 -0.50255300 0.09769100 0.11807200 +Li 6.68311000 7.22168000 9.35223000 0.13540400 0.55104800 -0.51460300 +Li 5.95971000 2.08295000 7.93264000 0.08337900 0.00460900 -0.29896000 +Li 9.47156000 8.02835000 0.70485000 0.61122100 -0.21052000 0.02565900 +Li 1.82755000 0.44122000 3.32057000 0.01785600 0.24271800 -0.11507500 +Li 4.35290000 13.37900000 1.80310000 0.04671000 0.03378100 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14.83957191 2.91261362 2.22930135 2.91261362 8.39304545] Lattice="10.908198048 0.0 0.0 0.0 13.80022649 0.0 3.655949442 0.0 10.540016569" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li2p2s6_69500" config_type=lsp pbc="T T T" +Li 10.10980000 9.95097000 9.41119000 -0.10279000 -0.01722000 -0.22655000 +Li 5.35575000 3.21017000 2.79351000 -0.29132400 0.04727400 0.15942900 +Li 1.34150000 4.19393000 1.13539000 0.10091200 0.02976600 0.08142300 +Li 10.71190000 5.97272000 4.29249000 -0.14351100 -0.06323900 0.05711300 +Li 8.54119000 4.00874000 9.16786000 0.30597900 -0.41301900 -0.54847300 +Li 9.00244000 1.54725000 5.80132000 -0.13826000 0.44934700 0.04239600 +Li 6.65799000 6.97334000 8.93323000 0.04286800 0.17403500 -0.12303900 +Li 5.37001000 2.30808000 7.46544000 -0.01750200 0.04407500 -0.02886100 +Li 9.61653000 8.16966000 0.63817000 0.54297700 -0.11949600 0.28992400 +Li 1.91461000 0.29298000 3.27302000 0.27502200 0.34143000 0.50217000 +Li 4.55672000 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12.11950000 10.39710000 -0.16103200 -0.06869700 -0.04869900 +S 1.20289000 7.79313000 0.15280000 0.20774800 -0.00122800 0.05096500 +S 6.68627000 4.46468000 0.28768000 0.07573300 -0.21052600 -0.08245200 +S 9.67793000 5.64449000 0.69562000 0.24339700 0.04390100 -0.40258600 +S 7.74498000 9.58075000 1.29040000 0.31313000 0.58746500 0.23006800 +S 4.16739000 11.63940000 10.03550000 -0.25162700 -0.91383800 0.31598200 +S 3.52198000 5.73163000 7.46297000 -0.16272800 0.79536200 -0.30176700 +S 5.95087000 0.83006000 2.76658000 -0.44365700 0.13693700 0.33738100 +S 10.82760000 3.95054000 3.11253000 0.10843100 -0.07799800 0.33037900 +S 7.52473000 3.60500000 4.55367000 -0.30440800 0.27676300 -0.77587500 +S 9.17303000 7.30100000 8.91114000 0.59504600 -0.46844000 -0.79103200 +S 9.09909000 2.34790000 1.19106000 -0.35630800 -0.60555400 -0.29974000 +S 12.23550000 11.11850000 8.25078000 -0.64443400 0.86642200 -0.24826000 +S 8.73040000 11.74390000 3.80310000 -0.54924000 -0.62432000 -0.07408400 +S 3.87047000 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2.25910961 11.28873472] Lattice="10.908198048 0.0 0.0 0.0 13.80022649 0.0 3.655949442 0.0 10.540016569" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li2p2s6_74400" config_type=lsp pbc="T T T" +Li 10.02070000 10.08270000 8.84008000 -0.03673500 -0.02550800 0.05085000 +Li 5.01301000 3.41456000 3.56138000 0.03461800 0.15159100 -0.26810400 +Li 1.13154000 3.76772000 0.98354000 0.40487700 0.03771200 -0.42282100 +Li 10.49450000 5.72632000 3.83068000 0.02830700 0.47830100 0.31846200 +Li 8.13575000 3.75585000 8.87037000 -0.03424100 0.67185400 -0.07707100 +Li 8.64900000 1.67246000 5.51168000 0.03291200 0.38041400 0.11297500 +Li 6.78628000 7.27646000 9.04644000 0.16102800 -0.36101300 0.27577500 +Li 5.42190000 2.60651000 7.66537000 0.02502000 -0.17555600 0.02004400 +Li 9.56669000 7.91865000 0.62050000 0.62184700 -0.21380500 0.23623000 +Li 2.12339000 0.55140000 3.62844000 0.22355600 -0.04849500 0.17370200 +Li 5.36195000 12.21220000 2.25909000 -0.45993000 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energy_per_at=-4.600271475625 virial=[20.71589903 3.59544065 8.18672476 3.59544065 21.17333203 -0.76284388 8.18672476 -0.76284388 15.07399753] Lattice="10.908198048 0.0 0.0 0.0 13.80022649 0.0 3.655949442 0.0 10.540016569" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li2p2s6_74500" config_type=lsp pbc="T T T" +Li 10.24490000 9.58351000 9.36032000 0.03278000 0.14699900 -0.16789900 +Li 5.02564000 3.22165000 3.26683000 -0.25877800 0.00526100 -0.03777700 +Li 1.00885000 3.99936000 0.93002000 0.23089000 -0.07153200 0.00479200 +Li 10.67290000 5.96112000 4.13839000 0.02917900 -0.39451000 -0.14813200 +Li 8.41771000 4.26028000 8.83916000 0.00584200 -0.05840800 -0.08402100 +Li 8.76165000 1.68114000 5.66791000 0.12654200 0.45374900 0.05638200 +Li 7.26113000 7.37308000 8.93923000 -0.30467100 -0.30783500 0.29334400 +Li 5.45561000 2.39250000 7.71164000 -0.03830100 -0.05167800 -0.08816000 +Li 9.96758000 7.81066000 0.67301000 0.11599100 0.41032100 0.24285600 +Li 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11.30490000 11.02140000 1.62938000 -0.95273100 0.63023400 -0.11980200 +80 +energy=-367.18004748 energy_per_at=-4.5897505935 virial=[13.80328428 -0.96458936 7.73638236 -0.96458936 23.09225115 -2.14587783 7.73638236 -2.14587783 13.45927121] Lattice="10.908198048 0.0 0.0 0.0 13.80022649 0.0 3.655949442 0.0 10.540016569" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li2p2s6_74600" config_type=lsp pbc="T T T" +Li 9.87702000 9.87162000 9.50159000 0.10668600 0.10260100 -0.29088300 +Li 5.14646000 3.27185000 3.33615000 -0.25384800 -0.17962100 -0.06334600 +Li 1.22053000 3.83678000 1.15622000 0.32385600 0.28901100 -0.14708300 +Li 9.97532000 6.07481000 3.81400000 0.15206000 -0.02658300 0.26113900 +Li 8.34431000 3.44058000 8.62688000 0.13695500 0.08638500 0.39722200 +Li 8.53348000 2.17121000 5.52492000 -0.16354200 -0.91461100 -0.00508000 +Li 6.91466000 7.17099000 9.59392000 -0.24137100 0.10267700 -0.45541600 +Li 5.60729000 2.54017000 7.44446000 -0.39984400 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29.63575844 1.02864245 1.01613487 1.02864245 21.1301051 ] Lattice="10.908198048 0.0 0.0 0.0 13.80022649 0.0 3.655949442 0.0 10.540016569" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li2p2s6_75400" config_type=lsp pbc="T T T" +Li 10.80040000 10.06880000 8.43749000 -0.61164700 -0.14647600 0.45067600 +Li 5.00439000 2.95021000 3.05523000 0.43001800 0.47383600 -0.68147700 +Li 1.26709000 3.75333000 0.87009000 0.05698400 -0.14781400 -0.07084200 +Li 10.35760000 5.85513000 4.08951000 0.09695900 0.74854000 0.06717500 +Li 8.06657000 3.64459000 8.97880000 0.26121100 -0.10300300 -0.22095600 +Li 8.93724000 1.77331000 5.73195000 -0.16358100 0.26585700 0.03984600 +Li 7.05294000 7.24296000 9.22513000 -0.11049600 -0.09604800 0.14715900 +Li 5.10113000 2.65669000 7.39614000 -0.04800300 -0.24901300 -0.22465100 +Li 9.73090000 8.13446000 0.71008000 0.26686800 -0.11478800 -0.24044900 +Li 2.13316000 0.25915000 3.44957000 0.10163400 0.06966100 0.46487500 +Li 4.92832000 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6.35521000 4.81335000 7.27718000 -0.34701200 -0.01102500 -0.44096700 +S 5.16493000 7.10102000 4.69613000 -0.25529200 -0.59362800 -0.41646300 +S 6.61761000 0.92947000 6.35677000 0.97750400 -0.08463600 0.51168300 +S 6.31672000 7.11428000 2.92164000 -0.09003100 -0.07539500 0.47340300 +S 9.42252000 3.61184000 6.78853000 0.18795100 0.19386100 -0.12735600 +S 2.99408000 2.53679000 2.20019000 0.68567000 -0.26336800 0.08351000 +S 9.95571000 9.40533000 6.39655000 -0.31817600 -0.67472400 -0.06375800 +S 5.48098000 10.40380000 4.62709000 0.25894400 1.12893400 -0.62832500 +S 10.96000000 8.24386000 3.26270000 0.23388200 -0.57671300 -0.03746100 +S 7.15199000 11.73810000 7.71322000 -0.48966700 0.23909500 0.08562600 +S 9.39729000 13.10540000 6.49311000 1.16620500 0.47509600 -0.41252900 +S 12.26350000 1.05906000 7.09180000 0.98121600 -0.84464300 0.55918100 +S 5.09857000 1.56706000 10.10860000 -0.22806000 0.14966700 -0.72696400 +S 12.34630000 8.45144000 9.12642000 0.07213600 -0.10326800 -0.65828300 +S 6.70528000 4.90036000 10.27900000 0.44713000 0.50267600 1.01513700 +S 9.30317000 11.92920000 10.44930000 -0.51022900 -0.99504900 0.32120200 +S 1.42144000 7.82808000 0.39938000 -0.34942600 -0.07664100 -2.03166000 +S 10.08394000 3.88997000 10.35110000 -0.18396700 0.46668100 0.99738100 +S 9.42921000 5.63813000 0.43829000 -0.06659700 0.04451500 -0.13460800 +S 7.87818000 9.75578000 1.42587000 -0.44541100 -0.32357300 0.32993300 +S 4.13395000 11.82490000 10.10890000 0.17515200 0.67804900 -0.37585400 +S 3.56519000 6.08857000 7.78835000 -0.47926700 0.67325000 -0.30754600 +S 5.99791000 0.73776000 2.98605000 0.74579800 0.12551400 -0.51631000 +S 10.66070000 4.01990000 2.86526000 0.44748800 -0.28222500 -0.13323900 +S 7.56476000 3.62341000 4.18345000 -0.61363300 0.22814200 -0.27509800 +S 9.11480000 7.00704000 8.61332000 -0.35903200 -0.02497900 -0.20520800 +S 9.31920000 2.31551000 0.58588000 0.43150600 -0.52730900 0.30694400 +S 12.18030000 11.51760000 8.12112000 -0.07419400 -0.01646800 -0.07264900 +S 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3.655949442 0.0 10.540016569" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li2p2s6_79300" config_type=lsp pbc="T T T" +Li 9.89788000 9.94487000 9.15971000 -0.36251500 -0.31283700 0.05479100 +Li 5.72818000 3.24603000 2.16445000 -0.31670800 0.30129500 0.45591600 +Li 1.17855000 4.19284000 0.75897000 0.39587500 0.02303600 -0.22595500 +Li 10.38080000 5.94426000 3.92685000 -0.02324500 0.26833800 0.01022000 +Li 8.05192000 3.62529000 9.19386000 0.42037700 -0.17254300 -0.37598700 +Li 8.95194000 1.46308000 5.87175000 -0.22153800 0.53999700 -0.02375200 +Li 6.91650000 6.96322000 8.64909000 0.04500600 -0.29683500 0.40042500 +Li 5.38748000 2.36248000 7.59568000 -0.16904600 0.30447000 0.05462800 +Li 9.83616000 8.27353000 0.42308000 0.12113100 -0.03334600 0.20517200 +Li 2.13269000 1.20330000 3.52930000 -0.02339900 -0.14355600 0.07055800 +Li 4.83232000 12.78360000 2.56660000 -0.31971800 0.04653700 0.07013500 +Li 11.38990000 9.63918000 4.93455000 0.12773100 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8.59248351 -0.9586178 0.92661106 -0.9586178 13.76591007] Lattice="10.908198048 0.0 0.0 0.0 13.80022649 0.0 3.655949442 0.0 10.540016569" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li2p2s6_79400" config_type=lsp pbc="T T T" +Li 9.77658000 10.33310000 9.26835000 -0.55427100 -0.45345900 0.06539500 +Li 6.17139000 3.35246000 2.81420000 -0.36592900 0.02709800 -0.06299500 +Li 1.34666000 4.02132000 1.09408000 0.64696600 0.07964000 -0.63100100 +Li 10.21380000 6.02157000 4.30009000 0.38060000 -0.15091400 -0.48265600 +Li 8.29322000 4.00607000 9.09086000 0.11527900 -0.18513500 0.04068300 +Li 8.86889000 1.44609000 5.68602000 -0.08869100 0.45542300 0.05173100 +Li 7.03912000 6.93375000 8.97965000 -0.23402100 0.63458900 -0.49305700 +Li 5.19027000 1.72156000 7.73012000 -0.00670400 0.18921600 -0.44364600 +Li 9.76510000 8.28461000 0.50459000 0.51448400 -0.28911000 0.40409900 +Li 2.35514000 1.36403000 3.47155000 -0.48357700 0.21633000 -0.58800600 +Li 4.48797000 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2.922848402 8.144138932 0.0 -5.612402299 -1.786854148 10.216808235" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li4p2s7_66700" config_type=lsp pbc="T T T" +Li 4.97390000 5.63734000 0.76511000 0.12071200 -0.17454800 -0.21988300 +Li 2.47921000 2.08346000 5.36391000 -0.08373500 0.01082400 0.12943300 +Li 5.46009000 4.81710000 4.23427000 -0.31996000 0.15654800 -0.45404100 +Li 2.75582000 -1.57466000 9.85799000 0.12965300 -0.04689600 -0.14035300 +Li -2.32934000 0.84098000 5.91357000 -0.04881400 0.13433300 -0.02881000 +Li 11.75760000 3.02511000 4.00182000 0.18875100 -0.06302900 -0.06050500 +Li 11.28610000 1.43017000 0.98258000 0.10226500 -0.40745200 -0.45535300 +Li 9.84516000 6.59322000 8.52283000 0.06992100 0.04001900 0.29207300 +Li 1.36344000 5.59906000 8.51281000 -0.17857200 -0.19490100 -0.02023700 +Li 5.95847000 0.39280000 3.32278000 -0.10869900 -0.34257400 0.11252300 +Li 8.68025000 4.24210000 4.91696000 0.13621400 0.05339300 -0.33573800 +Li 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6.83187446 3.78630428] Lattice="12.376842189 0.0 0.0 3.620661099 11.839609045 0.0 -5.007822271 -1.317018473 11.273824867" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_li7p3s11_76800" config_type=lsp pbc="T T T" +Li 6.32456000 10.92000000 2.78409000 0.45722600 -0.01954600 -0.28198100 +Li 8.20851000 9.90603000 7.86585000 0.21910700 0.01879100 -0.06615700 +Li 3.46446000 8.56587000 6.97743000 -0.10017900 -0.00253500 0.06421800 +Li 8.86371000 -0.11413000 5.65675000 0.46266100 0.07404500 0.04261300 +Li 7.55638000 5.78825000 10.60370000 -0.14722200 0.13228100 0.18955900 +Li 7.99429000 4.77822000 4.05342000 0.08567800 -0.00902000 0.13608700 +Li 9.15174000 1.99115000 3.34768000 0.40207800 -0.00589900 0.17794200 +Li -1.88753000 1.04276000 9.00418000 0.12598600 -0.03775900 0.12900600 +Li 6.34761000 1.66504000 5.35030000 -0.46051400 0.14939200 -0.24252300 +Li 5.74787000 4.36023000 8.08762000 -0.18222600 0.08844900 -0.23751100 +Li 2.47827000 6.48795000 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5.2420397 2.24300689 -2.02270404 2.24300689 9.50858038] Lattice="9.37898081 0.0 0.0 -3.088447979 8.76079578 0.0 -2.019611731 -1.206559469 9.140898712" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_p2s5_64100" config_type=lsp pbc="T T T" +P 5.98938000 1.76937000 4.36681000 0.17356200 0.68750900 0.21150000 +P 0.55787000 6.03000000 4.25880000 0.20445800 0.61048900 0.24956200 +P 5.45782000 2.33836000 1.34296000 0.30990800 0.46914500 0.30824500 +P -1.24672000 1.24542000 6.47206000 -0.01532900 -0.73765200 0.39880100 +P 1.40636000 6.73843000 0.96790000 -0.53167700 0.38335300 -0.11798100 +P 0.58075000 3.95369000 1.57793000 -0.27104000 0.05541700 -0.35001300 +P 3.59032000 6.32987000 7.46895000 0.80861300 1.24303900 -0.74313600 +P 5.07112000 0.66871000 7.32760000 0.02785500 0.34497700 0.50155500 +S -1.95545000 7.09805000 5.66366000 0.04956400 -0.05066300 0.48737000 +S -2.53835000 1.51168000 8.16851000 -0.38086000 -0.25608000 -0.15936200 +S 5.70826000 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label="round_5_p2s5_66400" config_type=lsp pbc="T T T" +P 5.66862000 1.01229000 4.56497000 0.64852400 -0.12221700 -0.25595600 +P -0.40479000 7.51614000 3.60953000 -0.77689200 0.92701400 -0.28861600 +P 5.46557000 2.23673000 1.30218000 -0.27881600 0.49028300 -1.24117400 +P -0.98894000 0.54685000 6.36614000 0.19540400 -0.96388700 0.26726500 +P 1.38658000 6.32957000 0.84262000 0.54321500 0.24876700 -0.61800900 +P 0.97661000 4.42722000 3.08027000 0.65914000 -0.00212100 0.40692500 +P 3.80650000 6.51969000 8.05975000 -0.20491800 0.03684900 -0.52133400 +P 5.71356000 0.78171000 7.89500000 -0.45232000 0.74764500 -0.09000300 +S -3.61395000 7.23887000 4.12576000 0.49088800 0.23745000 -0.52947400 +S -1.64491000 1.56799000 8.10269000 -0.61808300 0.23021300 -0.23895800 +S 5.88248000 3.89189000 0.30260000 0.37986900 0.16018600 0.08451800 +S 2.64503000 7.79688000 6.70482000 0.33680700 0.27870200 0.46743600 +S 4.82270000 1.94283000 6.25789000 -0.17559000 0.11836400 0.24017100 +S -1.58135000 1.67375000 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cell_origin="0.0 0.0 0.0" label="round_5_p2s5_70600" config_type=lsp pbc="T T T" +P 5.82166000 1.46244000 4.19020000 -0.03378000 -0.58280600 0.67607800 +P 0.41581000 6.02826000 4.48264000 -0.07385800 0.56458600 1.23210800 +P 5.30893000 1.94382000 1.07840000 -0.72619500 0.34588700 -0.15770800 +P -1.45383000 1.63407000 6.26930000 1.11254400 0.43601600 -0.14903900 +P 1.28784000 6.75387000 1.31973000 0.98102700 0.19622400 -0.27263900 +P 0.52955000 4.05100000 1.82035000 0.10893300 -0.58431000 -0.65745900 +P 3.86555000 6.21795000 7.75120000 0.19006000 -0.25662300 -1.18185300 +P 5.34424000 0.12737000 7.46053000 -0.11469500 0.55056300 -1.44341200 +S -1.96260000 7.65314000 5.55823000 -0.11545100 0.85912400 0.45831100 +S -2.56875000 1.51465000 8.05119000 0.26009000 0.85623100 0.41411300 +S 6.16879000 3.61306000 0.60275000 0.58476400 0.41755300 -0.58400500 +S 3.50196000 7.70081000 6.19379000 -0.28127700 -0.13199900 -0.11343200 +S 4.36714000 1.25862000 5.79947000 0.40206800 -0.37783200 0.15196900 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virial=[7.16970608 1.0581747 0.26720523 1.0581747 9.12470287 3.10147265 0.26720523 3.10147265 4.23902275] Lattice="9.37898081 0.0 0.0 -3.088447979 8.76079578 0.0 -2.019611731 -1.206559469 9.140898712" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_p2s5_71200" config_type=lsp pbc="T T T" +P 6.07755000 1.51185000 4.34756000 -0.58814100 0.32785200 -0.65828100 +P 0.31785000 6.89377000 4.34228000 -0.23518900 0.84308900 0.37272400 +P 5.48788000 2.41814000 1.18175000 0.08979800 0.60751400 0.54457800 +P -1.25508000 1.03945000 6.45326000 0.35315500 0.20729000 -0.52892000 +P 1.34285000 7.09025000 0.99824000 0.91313300 -0.33231700 0.16557300 +P 1.57163000 4.48323000 2.31714000 0.52727300 -0.69395100 -0.64860400 +P 3.27539000 5.77672000 7.42140000 0.54588400 0.43019100 -1.05047500 +P 5.08654000 0.11635000 7.21490000 0.39287000 0.12780400 0.43089100 +S -2.53096000 7.28583000 5.35285000 -0.22563300 -0.08022700 0.59608100 +S 6.90459000 0.86905000 8.09286000 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config_type=lsp pbc="T T T" +P 6.04425000 1.47646000 4.49807000 0.20087900 0.32857600 -1.20963900 +P 0.35931000 6.57405000 4.46089000 -0.31361500 0.36940500 0.00652600 +P 5.68656000 2.50289000 1.19117000 -0.05899800 -0.55938000 0.54197800 +P -1.00865000 1.01042000 6.40535000 0.68814800 0.53815500 0.67011200 +P 1.03032000 6.85947000 0.93021000 -0.46331200 -0.72265800 -0.70074000 +P 0.37527000 4.19208000 1.97093000 -0.72596600 0.14038300 -0.47514300 +P 3.34666000 6.09431000 7.45011000 0.47322700 0.11439300 0.51562400 +P 5.38532000 0.44673000 7.36474000 -0.69927700 0.07697100 0.57036000 +S -2.35812000 7.09273000 6.08836000 0.41221000 0.45295300 -0.25777000 +S -2.35473000 1.42157000 8.10142000 1.29147200 0.07819100 0.31548100 +S 5.83298000 4.16544000 0.23920000 0.23874500 0.91009900 -0.46769700 +S 3.01610000 7.76474000 6.05439000 0.27551800 -0.26861300 -0.42095100 +S 4.69376000 1.91378000 6.00754000 -0.73511800 -0.16958700 -0.10081400 +S -1.53474000 2.54586000 5.08082000 -0.16696600 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8.76079578 0.0 -2.019611731 -1.206559469 9.140898712" Properties=species:S:1:pos:R:3:forces:R:3 cell_origin="0.0 0.0 0.0" label="round_5_p2s5_78500" config_type=lsp pbc="T T T" +P 6.00003000 1.50376000 4.05302000 -0.23835500 0.31929600 -0.03809000 +P 0.37028000 6.95524000 4.58035000 -0.53290100 0.58350700 0.33424900 +P 5.76464000 2.40972000 1.04441000 -0.12027800 -0.75468000 0.77937200 +P -1.25612000 1.03108000 6.41970000 0.35122500 1.15399200 0.56085300 +P 1.13676000 6.85745000 1.13034000 0.13997800 -1.58935100 -0.34764000 +P 0.32847000 4.24506000 2.48242000 0.77412700 -0.06963200 -0.94620500 +P 3.57701000 5.92412000 7.52090000 0.84172500 -0.58372600 0.31139600 +P 5.10468000 0.14606000 7.06368000 0.33106300 0.19304100 0.99600900 +S -2.57144000 7.34122000 5.77783000 0.15903300 0.64765700 0.27663300 +S 6.79581000 1.14139000 8.08855000 -0.16914800 -0.21443000 -0.68629000 +S 6.27806000 4.10396000 0.26608000 0.09583800 0.19435400 -0.56428800 +S 3.15188000 7.39524000 6.03762000 0.10938700 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