diff --git a/examples/07-lode-demo.py b/examples/07-lode-demo.py index 71b605d6..54c76f6a 100644 --- a/examples/07-lode-demo.py +++ b/examples/07-lode-demo.py @@ -443,6 +443,9 @@ def forward( neighbor_indices: Optional[torch.Tensor] = None, neighbor_distances: Optional[torch.Tensor] = None, periodic: Optional[torch.Tensor] = None, + node_mask: Optional[torch.Tensor] = None, + pair_mask: Optional[torch.Tensor] = None, + kvectors: Optional[torch.Tensor] = None, ) -> torch.Tensor: # Update meshes assert self.potential.smearing is not None # otherwise mypy complains diff --git a/src/torchpme/_utils.py b/src/torchpme/_utils.py index 8b00e114..b175d681 100644 --- a/src/torchpme/_utils.py +++ b/src/torchpme/_utils.py @@ -1,4 +1,4 @@ -from typing import Union +from typing import Optional import torch @@ -9,15 +9,17 @@ def _validate_parameters( positions: torch.Tensor, neighbor_indices: torch.Tensor, neighbor_distances: torch.Tensor, - smearing: Union[float, None], - periodic: Union[torch.Tensor, None] = None, + periodic: Optional[torch.Tensor] = None, + pair_mask: Optional[torch.Tensor] = None, + node_mask: Optional[torch.Tensor] = None, + kvectors: Optional[torch.Tensor] = None, ) -> None: dtype = positions.dtype device = positions.device # check shape, dtype and device of positions - num_atoms = len(positions) - if list(positions.shape) != [len(positions), 3]: + num_atoms = positions.shape[-2] + if list(positions.shape) != [num_atoms, 3]: raise ValueError( "`positions` must be a tensor with shape [n_atoms, 3], got tensor " f"with shape {list(positions.shape)}" @@ -40,14 +42,6 @@ def _validate_parameters( f"device of `cell` ({cell.device}) must be same as that of the `positions` class ({device})" ) - if smearing is not None and torch.equal( - cell.det(), torch.tensor(0.0, dtype=cell.dtype, device=cell.device) - ): - raise ValueError( - "provided `cell` has a determinant of 0 and therefore is not valid for " - "periodic calculation" - ) - # check shape, dtype & device of `charges` if charges.dim() != 2: raise ValueError( @@ -120,3 +114,59 @@ def _validate_parameters( f"device of `periodic` ({periodic.device}) must be same as that of " f"the `positions` class ({device})" ) + + if pair_mask is not None: + if pair_mask.shape != neighbor_indices[:, 0].shape: + raise ValueError( + "`pair_mask` must have the same shape as the number of neighbors, " + f"got tensor with shape {list(pair_mask.shape)} while the number of " + f"neighbors is {neighbor_indices.shape[0]}" + ) + + if pair_mask.device != device: + raise ValueError( + f"device of `pair_mask` ({pair_mask.device}) must be same as that " + f"of the `positions` class ({device})" + ) + + if pair_mask.dtype != torch.bool: + raise TypeError( + f"type of `pair_mask` ({pair_mask.dtype}) must be torch.bool" + ) + + if node_mask is not None: + if node_mask.shape != (num_atoms,): + raise ValueError( + "`node_mask` must have shape [n_atoms], got tensor with shape " + f"{list(node_mask.shape)} where n_atoms is {num_atoms}" + ) + + if node_mask.device != device: + raise ValueError( + f"device of `node_mask` ({node_mask.device}) must be same as that " + f"of the `positions` class ({device})" + ) + + if node_mask.dtype != torch.bool: + raise TypeError( + f"type of `node_mask` ({node_mask.dtype}) must be torch.bool" + ) + + if kvectors is not None: + if kvectors.shape[1] != 3: + raise ValueError( + "`kvectors` must be a tensor of shape [n_kvecs, 3], got " + f"tensor with shape {list(kvectors.shape)}" + ) + + if kvectors.device != device: + raise ValueError( + f"device of `kvectors` ({kvectors.device}) must be same as that of " + f"the `positions` class ({device})" + ) + + if kvectors.dtype != dtype: + raise TypeError( + f"type of `kvectors` ({kvectors.dtype}) must be same as that of the " + f"`positions` class ({dtype})" + ) diff --git a/src/torchpme/calculators/calculator.py b/src/torchpme/calculators/calculator.py index d318e53f..45b6cd7e 100644 --- a/src/torchpme/calculators/calculator.py +++ b/src/torchpme/calculators/calculator.py @@ -51,19 +51,24 @@ def _compute_rspace( charges: torch.Tensor, neighbor_indices: torch.Tensor, neighbor_distances: torch.Tensor, + pair_mask: Optional[torch.Tensor] = None, ) -> torch.Tensor: # Compute the pair potential terms V(r_ij) for each pair of atoms (i,j) # contained in the neighbor list with profiler.record_function("compute bare potential"): if self.potential.smearing is None: if self.potential.exclusion_radius is None: - potentials_bare = self.potential.from_dist(neighbor_distances) - else: - potentials_bare = self.potential.from_dist(neighbor_distances) * ( - 1 - self.potential.f_cutoff(neighbor_distances) + potentials_bare = self.potential.from_dist( + neighbor_distances, pair_mask ) + else: + potentials_bare = self.potential.from_dist( + neighbor_distances, pair_mask + ) * (1 - self.potential.f_cutoff(neighbor_distances, pair_mask)) else: - potentials_bare = self.potential.sr_from_dist(neighbor_distances) + potentials_bare = self.potential.sr_from_dist( + neighbor_distances, pair_mask + ) # Multiply the bare potential terms V(r_ij) with the corresponding charges # of ``atom j'' to obtain q_j*V(r_ij). Since each atom j can be a neighbor of @@ -109,6 +114,9 @@ def forward( neighbor_indices: torch.Tensor, neighbor_distances: torch.Tensor, periodic: Optional[torch.Tensor] = None, + node_mask: Optional[torch.Tensor] = None, + pair_mask: Optional[torch.Tensor] = None, + kvectors: Optional[torch.Tensor] = None, ): r""" Compute the potential "energy". @@ -145,6 +153,12 @@ def forward( :param periodic: optional torch.tensor of shape ``(3,)`` indicating which directions are periodic (True) and which are not (False). If not provided, full periodicity is assumed. + :param node_mask: Optional torch.tensor of shape ``(len(positions),)`` that + indicates which of the atoms are masked. + :param pair_mask: Optional torch.tensor containing a mask to be applied to the + result. + :param kvectors: Optional precomputed k-vectors to be used in the Fourier + space part of the calculation. """ _validate_parameters( charges=charges, @@ -152,8 +166,10 @@ def forward( positions=positions, neighbor_indices=neighbor_indices, neighbor_distances=neighbor_distances, - smearing=self.potential.smearing, periodic=periodic, + pair_mask=pair_mask, + node_mask=node_mask, + kvectors=kvectors, ) # Compute short-range (SR) part using a real space sum @@ -161,6 +177,7 @@ def forward( charges=charges, neighbor_indices=neighbor_indices, neighbor_distances=neighbor_distances, + pair_mask=pair_mask, ) if self.potential.smearing is None: @@ -171,6 +188,8 @@ def forward( cell=cell, positions=positions, periodic=periodic, + kvectors=kvectors, + node_mask=node_mask, ) return self.prefactor * (potential_sr + potential_lr) diff --git a/src/torchpme/calculators/calculator_dipole.py b/src/torchpme/calculators/calculator_dipole.py index ba8036d3..9b70f0ad 100644 --- a/src/torchpme/calculators/calculator_dipole.py +++ b/src/torchpme/calculators/calculator_dipole.py @@ -175,7 +175,6 @@ def forward( positions=positions, neighbor_indices=neighbor_indices, neighbor_distances=neighbor_vectors.norm(dim=-1), - smearing=self.potential.smearing, ) # Compute short-range (SR) part using a real space sum diff --git a/src/torchpme/calculators/ewald.py b/src/torchpme/calculators/ewald.py index 491bd87d..5b771708 100644 --- a/src/torchpme/calculators/ewald.py +++ b/src/torchpme/calculators/ewald.py @@ -86,19 +86,23 @@ def _compute_kspace( cell: torch.Tensor, positions: torch.Tensor, periodic: Optional[torch.Tensor] = None, + kvectors: Optional[torch.Tensor] = None, + node_mask: Optional[torch.Tensor] = None, ) -> torch.Tensor: # Define k-space cutoff from required real-space resolution - k_cutoff = 2 * torch.pi / self.lr_wavelength + if kvectors is None: + k_cutoff = 2 * torch.pi / self.lr_wavelength - # Compute number of times each basis vector of the reciprocal space can be - # scaled until the cutoff is reached - basis_norms = torch.linalg.norm(cell, dim=1) - ns_float = k_cutoff * basis_norms / 2 / torch.pi - ns = torch.ceil(ns_float).long() + # Compute number of times each basis vector of the reciprocal space can be + # scaled until the cutoff is reached + basis_norms = torch.linalg.norm(cell, dim=1) + ns_float = k_cutoff * basis_norms / 2 / torch.pi + ns = torch.ceil(ns_float).long() - # Generate k-vectors and evaluate - kvectors = generate_kvectors_for_ewald(ns=ns, cell=cell) - knorm_sq = torch.sum(kvectors**2, dim=1) + # Generate k-vectors and evaluate + kvectors = generate_kvectors_for_ewald(ns=ns, cell=cell) + + knorm_sq = torch.sum(kvectors**2, dim=-1) # G(k) is the Fourier transform of the Coulomb potential # generated by a Gaussian charge density @@ -140,4 +144,6 @@ def _compute_kspace( energy -= 2 * prefac * charge_tot * ivolume # Compensate for double counting of pairs (i,j) and (j,i) energy += self.potential.pbc_correction(periodic, positions, cell, charges) + if node_mask is not None: + energy = energy * node_mask.unsqueeze(-1) return energy / 2 diff --git a/src/torchpme/calculators/pme.py b/src/torchpme/calculators/pme.py index b6d2679e..d7259e5f 100644 --- a/src/torchpme/calculators/pme.py +++ b/src/torchpme/calculators/pme.py @@ -100,12 +100,18 @@ def _compute_kspace( cell: torch.Tensor, positions: torch.Tensor, periodic: Optional[torch.Tensor] = None, + node_mask: Optional[torch.Tensor] = None, + kvectors: Optional[torch.Tensor] = None, ) -> torch.Tensor: # TODO: Kernel function `G` and initialization of `MeshInterpolator` only depend # on `cell`. Caching may save up to 15% but issues with AD need to be resolved. # Compute number of times each basis vector of the reciprocal space can be # scaled until the cutoff is reached + if node_mask is not None or kvectors is not None: + raise NotImplementedError( + "Batching not implemented for mesh-based calculators" + ) ns = get_ns_mesh(cell, self.mesh_spacing) self.mesh_interpolator.update(cell, ns) diff --git a/src/torchpme/lib/__init__.py b/src/torchpme/lib/__init__.py index f21cf355..65c03054 100644 --- a/src/torchpme/lib/__init__.py +++ b/src/torchpme/lib/__init__.py @@ -1,5 +1,6 @@ from .kspace_filter import KSpaceFilter, KSpaceKernel, P3MKSpaceFilter from .kvectors import ( + compute_batched_kvectors, generate_kvectors_for_ewald, generate_kvectors_for_mesh, get_ns_mesh, @@ -26,6 +27,7 @@ "distances", "generate_kvectors_for_ewald", "generate_kvectors_for_mesh", + "compute_batched_kvectors", "get_ns_mesh", "gamma", "gammaincc_over_powerlaw", diff --git a/src/torchpme/lib/kvectors.py b/src/torchpme/lib/kvectors.py index 44590da1..46e126de 100644 --- a/src/torchpme/lib/kvectors.py +++ b/src/torchpme/lib/kvectors.py @@ -1,4 +1,5 @@ import torch +from torch.nn.utils.rnn import pad_sequence def get_ns_mesh(cell: torch.Tensor, mesh_spacing: float): @@ -133,3 +134,33 @@ def generate_kvectors_for_ewald( calculators like PME. """ return _generate_kvectors(cell=cell, ns=ns, for_ewald=True).reshape(-1, 3) + + +def compute_batched_kvectors( + lr_wavelength: float, + cells: torch.Tensor, +) -> torch.Tensor: + r""" + Generate k-vectors for multiple systems in batches. + + :param lr_wavelength: Spatial resolution used for the long-range (reciprocal space) + part of the Ewald sum. More concretely, all Fourier space vectors with a + wavelength >= this value will be kept. If not set to a global value, it will be + set to half the smearing parameter to ensure convergence of the + long-range part to a relative precision of 1e-5. + :param cell: torch.tensor of shape ``(B, 3, 3)``, where ``cell[i]`` is the i-th + basis vector of the unit cell for system i in the batch of size B. + + """ + all_kvectors = [] + k_cutoff = 2 * torch.pi / lr_wavelength + for cell in cells: + basis_norms = torch.linalg.norm(cell, dim=1) + ns_float = k_cutoff * basis_norms / 2 / torch.pi + ns = torch.ceil(ns_float).long() + kvectors = generate_kvectors_for_ewald(ns=ns, cell=cell) + all_kvectors.append(kvectors) + # We do not return masks here; instead, we rely on the fact that for the Coulomb + # potential, the k = 0 vector is ignored in the calculations and can therefore be + # safely padded with zeros. + return pad_sequence(all_kvectors, batch_first=True) diff --git a/src/torchpme/potentials/combined.py b/src/torchpme/potentials/combined.py index a96951a7..de9c2051 100644 --- a/src/torchpme/potentials/combined.py +++ b/src/torchpme/potentials/combined.py @@ -80,18 +80,24 @@ def __init__( else: self.register_buffer("weights", initial_weights) - def from_dist(self, dist: torch.Tensor) -> torch.Tensor: - potentials = [pot.from_dist(dist) for pot in self.potentials] + def from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: + potentials = [pot.from_dist(dist, pair_mask) for pot in self.potentials] potentials = torch.stack(potentials, dim=-1) return torch.inner(self.weights, potentials) - def sr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: - potentials = [pot.sr_from_dist(dist) for pot in self.potentials] + def sr_from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: + potentials = [pot.sr_from_dist(dist, pair_mask) for pot in self.potentials] potentials = torch.stack(potentials, dim=-1) return torch.inner(self.weights, potentials) - def lr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: - potentials = [pot.lr_from_dist(dist) for pot in self.potentials] + def lr_from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: + potentials = [pot.lr_from_dist(dist, pair_mask) for pot in self.potentials] potentials = torch.stack(potentials, dim=-1) return torch.inner(self.weights, potentials) diff --git a/src/torchpme/potentials/coulomb.py b/src/torchpme/potentials/coulomb.py index 3add3400..df3fcf88 100644 --- a/src/torchpme/potentials/coulomb.py +++ b/src/torchpme/potentials/coulomb.py @@ -39,16 +39,27 @@ def __init__( ): super().__init__(smearing, exclusion_radius, exclusion_degree) - def from_dist(self, dist: torch.Tensor) -> torch.Tensor: + def from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: """ Full :math:`1/r` potential as a function of :math:`r`. :param dist: torch.tensor containing the distances at which the potential is to be evaluated. + :param pair_mask: Optional torch.tensor containing a mask to be applied to the + result. """ - return 1.0 / dist + result = 1.0 / dist.clamp(min=1e-15) + + if pair_mask is not None: + result = result * pair_mask # elementwise multiply, keeps shape fixed - def lr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: + return result + + def lr_from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: """ Long range of the range-separated :math:`1/r` potential. @@ -57,13 +68,17 @@ def lr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: :param dist: torch.tensor containing the distances at which the potential is to be evaluated. + :param pair_mask: Optional torch.tensor containing a mask to be applied to the + result. """ if self.smearing is None: raise ValueError( "Cannot compute long-range contribution without specifying `smearing`." ) - - return torch.erf(dist / self.smearing / 2.0**0.5) / dist + result = torch.erf(dist / self.smearing / 2.0**0.5) / dist.clamp(min=1e-12) + if pair_mask is not None: + result = result * pair_mask # elementwise multiply, keeps shape fixed + return result def lr_from_k_sq(self, k_sq: torch.Tensor) -> torch.Tensor: r""" @@ -113,45 +128,30 @@ def pbc_correction( # "2D periodicity" correction for 1/r potential if periodic is None: periodic = torch.tensor([True, True, True], device=cell.device) + n_periodic = torch.sum(periodic) + is_2d = n_periodic == 2 + axis = torch.argmax( + torch.where( + is_2d.unsqueeze(-1), + (~periodic).to(torch.int64), + torch.zeros_like(periodic, dtype=torch.int64), + ), + dim=-1, + ) + E_slab = torch.zeros_like(charges) + z_i = torch.gather(positions, 1, axis.expand(positions.shape[0]).unsqueeze(-1)) + basis_len = torch.gather(torch.linalg.norm(cell, dim=-1), 0, axis) + V = torch.abs(torch.linalg.det(cell)) + charge_tot = torch.sum(charges, dim=0) + M_axis = torch.sum(charges * z_i, dim=0) + M_axis_sq = torch.sum(charges * z_i**2, dim=0) + E_slab_2d = (4.0 * torch.pi / V) * ( + z_i * M_axis + - 0.5 * (M_axis_sq + charge_tot * z_i**2) + - charge_tot / 12.0 * basis_len**2 + ) - n_periodic = torch.sum(periodic).item() - if n_periodic == 3: - periodicity = 3 - nonperiodic_axis = None - elif n_periodic == 2: - periodicity = 2 - nonperiodic_axis = torch.where(~periodic)[0] - max_distance = torch.max(positions[:, nonperiodic_axis]) - torch.min( - positions[:, nonperiodic_axis] - ) - cell_size = torch.linalg.norm(cell[nonperiodic_axis]) - if max_distance > cell_size / 3: - raise ValueError( - f"Maximum distance along non-periodic axis ({max_distance}) " - f"exceeds one third of cell size ({cell_size})." - ) - else: - raise ValueError( - "K-space summation is not implemented for 1D or non-periodic systems." - ) - - if periodicity == 2: - charge_tot = torch.sum(charges, dim=0) - axis = nonperiodic_axis - z_i = positions[:, axis].view(-1, 1) - basis_len = torch.linalg.norm(cell[axis]) - M_axis = torch.sum(charges * z_i, dim=0) - M_axis_sq = torch.sum(charges * z_i**2, dim=0) - V = torch.abs(torch.linalg.det(cell)) - E_slab = (4.0 * torch.pi / V) * ( - z_i * M_axis - - 0.5 * (M_axis_sq + charge_tot * z_i**2) - - charge_tot / 12.0 * basis_len**2 - ) - else: - E_slab = torch.zeros_like(charges) - - return E_slab + return torch.where(is_2d.unsqueeze(-1), E_slab_2d, E_slab) self_contribution.__doc__ = Potential.self_contribution.__doc__ background_correction.__doc__ = Potential.background_correction.__doc__ diff --git a/src/torchpme/potentials/inversepowerlaw.py b/src/torchpme/potentials/inversepowerlaw.py index f7b7215b..028777b3 100644 --- a/src/torchpme/potentials/inversepowerlaw.py +++ b/src/torchpme/potentials/inversepowerlaw.py @@ -51,17 +51,26 @@ def __init__( self.register_buffer("exponent", torch.tensor(exponent, dtype=torch.float64)) @torch.jit.export - def from_dist(self, dist: torch.Tensor) -> torch.Tensor: + def from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: """ Full :math:`1/r^p` potential as a function of :math:`r`. :param dist: torch.tensor containing the distances at which the potential is to be evaluated. + :param pair_mask: Optional torch.tensor containing a mask to be applied to the + result. """ - return torch.pow(dist, -self.exponent) + result = torch.pow(dist.clamp(min=1e-15), -self.exponent) + if pair_mask is not None: + result = result * pair_mask # elementwise multiply, keeps shape fixed + return result @torch.jit.export - def lr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: + def lr_from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: """ Long range of the range-separated :math:`1/r^p` potential. @@ -77,6 +86,8 @@ def lr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: :param dist: torch.tensor containing the distances at which the potential is to be evaluated. + :param pair_mask: Optional :class:`torch.tensor` containing a mask to be applied to the + result. """ if self.smearing is None: raise ValueError( @@ -86,7 +97,12 @@ def lr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: x = 0.5 * dist**2 / self.smearing**2 peff = self.exponent / 2 prefac = 1.0 / (2 * self.smearing**2) ** peff - return prefac * gammainc(peff, x) / x**peff + result = ( + prefac * gammainc(peff, x.clamp(min=1e-15)) / (x.clamp(min=1e-15) ** peff) + ) + if pair_mask is not None: + result = result * pair_mask + return result @torch.jit.export def lr_from_k_sq(self, k_sq: torch.Tensor) -> torch.Tensor: diff --git a/src/torchpme/potentials/potential.py b/src/torchpme/potentials/potential.py index 44461b04..f590471a 100644 --- a/src/torchpme/potentials/potential.py +++ b/src/torchpme/potentials/potential.py @@ -54,7 +54,9 @@ def __init__( self.exclusion_degree = exclusion_degree @torch.jit.export - def f_cutoff(self, dist: torch.Tensor) -> torch.Tensor: + def f_cutoff( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: r""" Default cutoff function defining the *local* region that should be excluded from the computation of a long-range model. Defaults to a shifted cosine @@ -63,34 +65,45 @@ def f_cutoff(self, dist: torch.Tensor) -> torch.Tensor: :param dist: a torc.Tensor containing the interatomic distances over which the cutoff function should be computed. + :param pair_mask: Optional torch.tensor containing a mask to be applied to the + result. """ if self.exclusion_radius is None: raise ValueError( "Cannot compute cutoff function when `exclusion_radius` is not set" ) - return torch.where( + result = torch.where( dist < self.exclusion_radius, 1 - ((1 - torch.cos(torch.pi * (dist / self.exclusion_radius))) * 0.5) ** self.exclusion_degree, 0.0, ) + if pair_mask is not None: + result = result * pair_mask + return result @torch.jit.export - def from_dist(self, dist: torch.Tensor) -> torch.Tensor: + def from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: """ Computes a pair potential given a tensor of interatomic distances. :param dist: torch.tensor containing the distances at which the potential is to be evaluated. + :param pair_mask: Optional torch.tensor containing a mask to be applied to the + result. """ raise NotImplementedError( f"from_dist is not implemented for {self.__class__.__name__}" ) @torch.jit.export - def sr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: + def sr_from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: r""" Short-range (SR) part of the pair potential in real space. @@ -104,23 +117,33 @@ def sr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: :param dist: torch.tensor containing the distances at which the potential is to be evaluated. + :param pair_mask: Optional torch.tensor containing a mask to be applied to the + result. """ if self.smearing is None: raise ValueError( "Cannot compute range-separated potential when `smearing` is not specified." ) if self.exclusion_radius is None: - return self.from_dist(dist) - self.lr_from_dist(dist) - return -self.lr_from_dist(dist) * self.f_cutoff(dist) + return self.from_dist(dist, pair_mask=pair_mask) - self.lr_from_dist( + dist, pair_mask=pair_mask + ) + return -self.lr_from_dist(dist, pair_mask=pair_mask) * self.f_cutoff( + dist, pair_mask=pair_mask + ) @torch.jit.export - def lr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: + def lr_from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: r""" Computes the long-range part of the pair potential :math:`V_\mathrm{LR}(r)`. in real space, given a tensor of interatomic distances. :param dist: torch.tensor containing the distances at which the potential is to be evaluated. + :param pair_mask: Optional torch.tensor containing a mask to be applied to the + result. """ raise NotImplementedError( f"lr_from_dist is not implemented for {self.__class__.__name__}" @@ -181,7 +204,4 @@ def pbc_correction( charges: torch.Tensor, ) -> torch.Tensor: """A correction term that is only relevant for systems with 2D periodicity.""" - if periodic is None or torch.all(periodic): - return torch.zeros_like(charges) - - raise NotImplementedError(f"pbc_correction is not implemented for {self}") + return torch.zeros_like(charges) diff --git a/src/torchpme/potentials/spline.py b/src/torchpme/potentials/spline.py index 110491c7..2a531100 100644 --- a/src/torchpme/potentials/spline.py +++ b/src/torchpme/potentials/spline.py @@ -127,11 +127,15 @@ def __init__( yhat_at_zero, dtype=self.k_grid.dtype, device=self.k_grid.device ) - def from_dist(self, dist: torch.Tensor) -> torch.Tensor: + def from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: # if the full spline is not given, falls back on the lr part - return self.lr_from_dist(dist) + self.sr_from_dist(dist) + return self.lr_from_dist(dist, pair_mask) + self.sr_from_dist(dist, pair_mask) - def sr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: + def sr_from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: """ Short-range part of the range-separated potential. @@ -140,7 +144,9 @@ def sr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: """ return 0.0 * dist - def lr_from_dist(self, dist: torch.Tensor) -> torch.Tensor: + def lr_from_dist( + self, dist: torch.Tensor, pair_mask: Optional[torch.Tensor] = None + ) -> torch.Tensor: return self._spline(dist) def lr_from_k_sq(self, k_sq: torch.Tensor) -> torch.Tensor: diff --git a/src/torchpme/tuning/tuner.py b/src/torchpme/tuning/tuner.py index 5bf44f5f..60d2a795 100644 --- a/src/torchpme/tuning/tuner.py +++ b/src/torchpme/tuning/tuner.py @@ -104,7 +104,6 @@ def __init__( neighbor_distances=torch.tensor( [1.0], device=positions.device, dtype=positions.dtype ), - smearing=1.0, # dummy value because; always have range-seperated potentials ) self.charges = charges self.cell = cell @@ -325,7 +324,6 @@ def __init__( positions=positions, neighbor_indices=neighbor_indices, neighbor_distances=neighbor_distances, - smearing=1.0, # dummy value because; always have range-seperated potentials ) self.charges = charges diff --git a/tests/calculators/pbc_structures.xyz b/tests/calculators/pbc_structures.xyz new file mode 100644 index 00000000..a11c859b --- /dev/null +++ b/tests/calculators/pbc_structures.xyz @@ -0,0 +1,3156 @@ +22 +Lattice="2.0916707850574 -7.0472083328971 0.028390508775907 5.5682160322617 -0.021916978904202 -0.020499333310399 3.4937290920291 -3.3434227005861 9.1559813003798" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-117.44742230431984 stress="4.803817078675175e-05 -0.0004259695480455569 -0.00035308322659348895 -0.0004259695480455569 -3.232735644935513e-05 0.0007225337185715728 -0.00035308322659348895 0.0007225337185715728 0.0014379502144692864" pbc="T T T" +As 1.24281730 1.86501606 5.81948538 -0.04112764 0.13168785 0.17950850 +As 0.15924101 1.83876957 3.30810542 0.04112764 -0.13168785 -0.17950850 +C 1.68507625 -0.09022220 6.30826715 0.02924778 -0.06394734 -0.03014609 +C -0.28301794 3.79400783 2.81932364 -0.02924778 0.06394734 0.03014609 +C 0.09724859 2.24736080 7.83725534 -0.06048983 -0.07093916 -0.03896338 +C 1.30480971 1.45642483 1.29033545 0.06048983 0.07093916 0.03896338 +O 2.14645465 3.12100335 6.47394396 0.04364642 0.04502200 -0.01428114 +O -0.74439634 0.58278228 2.65364683 -0.04364642 -0.04502200 0.01428114 +O 1.80590255 1.67500876 4.03920395 -0.05451989 -0.08368296 -0.00200062 +O -0.40384425 2.02877687 5.08838684 0.05451989 0.08368296 0.00200062 +F 2.90800114 -0.36966481 5.85713807 -0.01005954 0.00304470 0.01497594 +F -1.50594284 4.07345044 3.27045272 0.01005954 -0.00304470 -0.01497594 +F 0.90267562 2.17176996 8.88418690 -0.01084399 0.00836708 -0.07879035 +F 0.49938269 1.53201567 0.24340389 0.01084399 -0.00836708 0.07879035 +F 1.64815250 -0.27489055 7.63452804 0.00497689 0.00426578 -0.00365873 +F -0.24609419 3.97867619 1.49306275 -0.00497689 -0.00426578 0.00365873 +F -0.47313603 3.43470502 7.74645147 0.05416186 -0.05485751 -0.01997834 +F 1.87519434 0.26908061 1.38113932 -0.05416186 0.05485751 0.01997834 +F 0.61421495 4.59085180 3.40741507 -0.00437241 -0.02537425 -0.01140906 +F 0.78784335 -0.88706617 5.72017572 0.00437241 0.02537425 0.01140906 +F -0.82616030 1.28102677 7.89363772 0.00182671 0.01809625 0.03410460 +F 2.22821861 2.42275886 1.23395307 -0.00182671 -0.01809625 -0.03410460 +10 +Lattice="-3.097322641762 5.6822326167289 2.7398764742014 3.097322641762 -5.6822326167289 2.7398764742014 3.097322641762 5.6822326167289 -2.7398764742014" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-44.653088044802644 stress="0.017804026991563603 6.732815000074965e-19 3.928869660055134e-18 6.732815000074965e-19 0.017543000894507752 1.0837855243325486e-18 3.928869660055134e-18 1.0837855243325486e-18 0.025673639648299905" pbc="T T T" +Na 2.08873221 1.64500862 0.00000000 -0.01855932 -0.06532682 -0.00000000 +Na 5.18605485 4.03722399 0.00000000 -0.01855932 0.06532682 0.00000000 +Na 4.10591307 1.64500862 2.73987647 0.01855932 -0.06532682 -0.00000000 +Na 1.00859043 4.03722399 2.73987647 0.01855932 0.06532682 -0.00000000 +Co 0.00000000 0.00000000 1.36993824 0.00000000 0.00000000 0.00000000 +Co 0.00000000 0.00000000 4.10981471 0.00000000 0.00000000 0.00000000 +S 1.82019084 4.42996325 0.00000000 0.74706372 0.66822638 -0.00000000 +S 4.91751349 1.25226936 0.00000000 0.74706372 -0.66822638 0.00000000 +S 4.37445444 4.42996325 2.73987647 -0.74706372 0.66822638 0.00000000 +S 1.27713180 1.25226936 2.73987647 -0.74706372 -0.66822638 0.00000000 +44 +Lattice="5.4337666095494 0.0 0.0065783887712463 0.0 8.5316129609089 0.0 -5.4160381966268 0.0 12.906780657885" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-306.1698812983086 stress="-0.0015761308262762159 -0.0 3.6950451040703125e-06 -0.0 -0.001593279125964306 -0.0 3.6950451040703125e-06 -0.0 -0.0015874417790212184" pbc="T T T" +Sr 3.89826717 1.49036254 3.50117346 -0.00079839 -0.00003219 0.00071826 +Sr 1.19024807 2.77544394 9.95456379 -0.00079839 0.00003219 0.00071826 +Sr -1.17251965 5.75616902 2.95879526 0.00079839 -0.00003219 -0.00071826 +Sr -3.88053875 7.04125042 9.41218559 0.00079839 0.00003219 -0.00071826 +Cd 1.72505158 7.32168112 5.23779634 0.00069342 0.00003752 0.00036898 +Cd -0.98296752 5.47573832 11.69118667 0.00069342 -0.00003752 0.00036898 +Cd 1.00069594 3.05587464 1.22217238 -0.00069342 0.00003752 -0.00036898 +Cd -1.70732316 1.20993184 7.67556270 -0.00069342 -0.00003752 -0.00036898 +P 1.08973612 1.83658284 6.13144794 0.00108350 -0.00078347 0.00126594 +P -1.61828298 2.42922364 12.58483827 0.00108350 0.00078347 0.00126594 +P 1.63601139 6.10238932 0.32852078 -0.00108350 -0.00078347 -0.00126594 +P -1.07200770 6.69503013 6.78191111 -0.00108350 0.00078347 -0.00126594 +P 1.31477838 4.01340694 4.22344480 0.00046816 0.00062763 -0.00104592 +P -1.39324072 0.25239954 10.67683513 0.00046816 -0.00062763 -0.00104592 +P 1.41096913 8.27921342 2.23652391 -0.00046816 0.00062763 0.00104592 +P -1.29704997 4.51820602 8.68991424 -0.00046816 -0.00062763 0.00104592 +O 4.24174534 2.50048385 1.14072092 -0.00154351 0.00021380 -0.00246322 +O 1.53372624 1.76532263 7.59411125 -0.00154351 -0.00021380 -0.00246322 +O -1.51599783 6.76629033 5.31924780 0.00154351 0.00021380 0.00246322 +O -4.22401692 6.03112912 11.77263812 0.00154351 -0.00021380 0.00246322 +O 2.70385328 3.81016748 3.62236061 -0.00198129 0.00029458 0.00151767 +O -0.00416581 0.45563900 10.07575094 -0.00198129 -0.00029458 0.00151767 +O 0.02189423 8.07597396 2.83760811 0.00198129 0.00029458 -0.00151767 +O -2.68612487 4.72144548 9.29099844 0.00198129 -0.00029458 -0.00151767 +O 2.03768394 1.00350791 5.23341036 -0.00162869 0.00010314 0.00104810 +O -0.67033516 3.26229858 11.68680069 -0.00162869 -0.00010314 0.00104810 +O 0.68806357 5.26931439 1.22655835 0.00162869 0.00010314 -0.00104810 +O -2.01995553 7.52810506 7.67994868 0.00162869 -0.00010314 -0.00104810 +O 1.31304727 3.38015099 5.71803598 0.00058575 -0.00229210 -0.00197286 +O -1.39497183 0.88565549 12.17142631 0.00058575 0.00229210 -0.00197286 +O 1.41270024 7.64595747 0.74193274 -0.00058575 -0.00229210 0.00197286 +O -1.29531885 5.15146197 7.19532306 -0.00058575 0.00229210 0.00197286 +O 1.81293031 1.20797316 2.04464252 -0.00029904 -0.00348066 0.00251805 +O -0.89508879 3.05783332 8.49803285 -0.00029904 0.00348066 0.00251805 +O 0.91281720 5.47377964 4.41532620 0.00029904 -0.00348066 -0.00251805 +O -1.79520190 7.32363980 10.86871653 0.00029904 0.00348066 -0.00251805 +O -0.38339040 1.46726323 5.89031942 0.00442258 0.00117590 -0.00118866 +O -3.09140950 2.79854325 12.34370974 0.00442258 -0.00117590 -0.00118866 +O 3.10913791 5.73306971 0.56964930 -0.00442258 0.00117590 0.00118866 +O 0.40111881 7.06434973 7.02303963 -0.00442258 -0.00117590 0.00118866 +O 0.20473372 3.31327485 3.41585210 0.00293792 -0.00015464 0.00225691 +O -2.50328537 0.95253163 9.86924243 0.00293792 0.00015464 0.00225691 +O 2.52101379 7.57908133 3.04411662 -0.00293792 -0.00015464 -0.00225691 +O -0.18700531 5.21833812 9.49750695 -0.00293792 0.00015464 -0.00225691 +12 +Lattice="4.4209951106469 2.6461863693394 -0.28045926520374 -4.4209951106469 2.6461863693394 0.28045926520374 -0.96175011522438 5.9371882582857e-20 5.9626635093853" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-76.32926490981845 stress="-2.285609246933465e-05 7.033324633090655e-22 -0.00010155506655006982 7.033324633090655e-22 -4.361771987789776e-05 -1.8348574119240654e-20 -0.00010155506655006982 -1.8348574119240654e-20 -0.00018169465522695734" pbc="T T T" +Na 2.19581482 0.00000000 4.32852932 -0.00082784 -0.00000000 -0.00145078 +Na 5.68442528 0.00000000 1.07321566 0.00082784 0.00000000 0.00145078 +Na -0.48087506 0.00000000 2.98133175 0.00000000 0.00000000 0.00000000 +Na 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.14895009 0.00000000 4.09582374 0.00139902 0.00000000 0.00002769 +C 2.73129002 0.00000000 1.30592124 -0.00139902 -0.00000000 -0.00002769 +O 4.55785871 4.17434782 4.37268869 0.00834865 0.01491081 -0.00406098 +O 4.55785871 1.11802491 4.37268869 0.00834865 -0.01491081 -0.00406098 +O 3.32238140 4.17434782 1.02905629 -0.00834865 0.01491081 0.00406098 +O 3.32238140 1.11802491 1.02905629 -0.00834865 -0.01491081 0.00406098 +O 6.32312043 0.00000000 3.55455837 -0.01302278 -0.00000000 0.00828111 +O 1.55711968 0.00000000 1.84718661 0.01302278 0.00000000 -0.00828111 +10 +Lattice="5.5863685881823 3.1894606524591 0.17447861313737 -5.5863685881823 3.1894606524591 -0.17447861313737 -0.35588187544446 0.0 6.1626503951634" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-45.800629277879125 stress="-0.03358543784116832 0.03510401344336529 0.0227320730379132 0.03510401344336529 -0.034274377761248254 -0.024775561295418323 0.0227320730379132 -0.024775561295418323 -0.02214625683905774" pbc="T T T" +Re -0.25100465 1.80960177 -0.08488215 8.06855278 -4.28460728 2.82520223 +Re -0.01233177 4.97462364 0.01202569 -1.43464990 -0.01166260 2.08903789 +S 0.94387170 3.52894220 5.30879347 -0.13790983 -3.08287542 -0.14524784 +S 4.06418589 -0.11985050 0.89110640 -3.55585103 4.75243167 3.20197305 +Cl 3.85208451 4.64260516 4.59300994 -2.03412054 -0.98796531 -4.79884000 +Cl 3.85857592 1.57509331 4.44377100 0.07381045 0.54928049 -0.00508993 +Cl 1.12123115 5.02375369 2.27473107 -0.82425758 -0.10179357 -1.93712328 +Cl 1.23887676 1.76625743 1.97956264 -1.32612603 -0.46542963 -1.14507515 +Cl 3.70987555 2.86038595 1.10498385 0.24742322 1.41069603 0.32750021 +Cl 1.15744016 -0.12201334 5.19741367 0.92312847 2.22192564 -0.41233719 +28 +Lattice="7.962130450998 0.0 0.0 0.0 6.153376559104 0.0 0.0 0.0 10.792617062326" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-115.99923323619441 stress="-0.026838408010999907 0.0572408028373201 -0.00016307301801602925 0.0572408028373201 -0.16275366779218514 0.007305632466055315 -0.00016307301801602925 0.007305632466055315 -0.04885623243951503" pbc="T T T" +Rb 1.32499977 1.34281361 9.80313543 -0.46179160 0.82841175 1.02251918 +Rb 5.60885161 0.88278915 6.43833404 -0.15398514 2.17719804 -0.31213137 +Rb 6.76534351 4.49035790 0.53917571 -0.05059764 -0.25874706 1.98031864 +Rb 2.47474516 4.27198934 4.69242112 0.39511436 0.37051053 -0.99944496 +Rb 3.67221292 1.78490174 1.78896133 1.43596155 -0.95115476 1.53379886 +Rb 7.92401916 1.95291120 3.46689797 0.13557413 -0.61579023 -0.50025222 +Rb 3.85742865 4.68115594 9.28280699 2.02548587 -0.43385402 -3.14956124 +Rb -0.00099004 4.85327363 8.14554249 1.10007032 -2.44036916 -3.56267267 +Se 5.82998704 1.36517767 9.81267534 1.35653435 0.16514337 6.82700793 +Se 1.86021707 1.09721825 6.60627449 -30.26408581 72.46857636 -34.86062159 +Se 2.31550228 4.66070340 0.58330342 0.76052354 -7.30852741 6.37637511 +Se 6.00466234 4.62181616 4.62934167 7.14338789 7.38321159 -8.63050601 +O 4.10821130 1.37938134 9.94229847 1.55035242 -0.12822953 -1.69591157 +O 0.20798610 1.45754082 6.07880670 -0.13089372 -3.58655907 2.27237887 +O 4.12290806 4.57666976 1.08661109 -1.89837007 -0.01089583 -1.67881604 +O 8.03486568 5.02527997 4.43355436 -4.21487412 -1.30408398 0.93040068 +O 6.47137081 1.35980918 0.78209976 -1.54459990 0.05121737 -4.20422568 +O 2.43220654 1.59577635 4.60065846 0.47010203 -2.25920586 2.80177240 +O 1.15306397 4.66453416 10.20104568 0.38567366 0.44948799 -2.17405658 +O 5.58202807 4.64405215 6.10359716 -2.12632814 -0.59458478 6.59478800 +O 6.52821733 -0.09198379 9.25153047 -2.97266341 2.92249147 0.14423583 +O 1.88396641 2.76158475 6.64673511 3.25374274 2.00872248 4.71619158 +O 1.57948830 2.93689954 1.44079476 0.53649322 3.20942867 -2.33825267 +O 5.50160213 6.03257778 3.49078604 0.38494783 -2.73676025 3.05926765 +O 1.85191124 5.70787996 1.62309284 -1.72753222 4.14990902 2.59247100 +O 5.60731663 3.27795874 3.98175405 -1.55653119 -4.49357567 -1.93061627 +O 6.53829007 2.74669122 9.20453198 -0.85292400 -0.71451680 -1.05873386 +O 2.26707248 0.04423819 6.98015887 27.02121304 -68.34745421 26.24427699 +36 +Lattice="6.7707321857226 0.0 0.0 0.0 13.262786168932 0.0 0.0 0.0 6.8582354464815" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-281.8179171311931 stress="-0.001989380882451303 -0.0 -0.0 -0.0 -0.001816824631310859 -0.0 -0.0 -0.0 -0.0019086082986320464" pbc="T T T" +Hf 1.00517286 4.98782091 5.71318595 -0.00187938 0.00045753 0.00266752 +Hf 1.00517286 1.64357218 5.71318595 -0.00187938 -0.00045753 0.00266752 +Hf 4.39053895 4.98782091 4.57416722 -0.00187938 0.00045753 -0.00266752 +Hf 4.39053895 1.64357218 4.57416722 -0.00187938 -0.00045753 -0.00266752 +Hf 5.76555933 11.61921399 1.14504949 0.00187938 0.00045753 -0.00266752 +Hf 5.76555933 8.27496526 1.14504949 0.00187938 -0.00045753 -0.00266752 +Hf 2.38019324 11.61921399 2.28406823 0.00187938 0.00045753 0.00266752 +Hf 2.38019324 8.27496526 2.28406823 0.00187938 -0.00045753 0.00266752 +Nb 3.22882779 5.42729838 1.21781930 0.00182704 0.00185854 0.00054619 +Nb 3.22882779 1.20409471 1.21781930 0.00182704 -0.00185854 0.00054619 +Nb 6.61419388 5.42729838 2.21129842 0.00182704 0.00185854 -0.00054619 +Nb 6.61419388 1.20409471 2.21129842 0.00182704 -0.00185854 -0.00054619 +Nb 3.54190440 12.05869146 5.64041615 -0.00182704 0.00185854 -0.00054619 +Nb 3.54190440 7.83548779 5.64041615 -0.00182704 -0.00185854 -0.00054619 +Nb 0.15653831 12.05869146 4.64693702 -0.00182704 0.00185854 0.00054619 +Nb 0.15653831 7.83548779 4.64693702 -0.00182704 -0.00185854 0.00054619 +Nb 2.18224679 3.31569654 3.45980476 0.00059333 0.00000000 0.00246963 +Nb 5.56761288 3.31569654 6.82754841 0.00059333 0.00000000 -0.00246963 +Nb 4.58848540 9.94708963 3.39843068 -0.00059333 0.00000000 -0.00246963 +Nb 1.20311930 9.94708963 0.03068704 -0.00059333 0.00000000 0.00246963 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2.14545851 -0.10453683 0.14089861 -3.42695205 0.66567813 +O 0.18963631 0.15372786 5.78119402 -1.19009461 0.51057093 -3.12548556 +O 3.74768351 0.08174974 5.89035200 1.01704829 0.17402745 0.38296665 +O 3.86266385 5.77140677 -0.09137188 -0.42930417 2.31195060 0.42195113 +O 1.86333733 0.02918929 -0.15359695 1.25585518 0.63172382 1.19233602 +12 +Lattice="6.7310031445792 0.0 -0.11993766817576 0.0 8.4138437712236 0.0 -1.6755185241764 0.0 6.6415261089703" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-42.40188502120145 stress="-0.0004703399148438323 -0.0 -4.5025416351642104e-05 -0.0 -0.000598348528091512 -0.0 -4.5025416351642104e-05 -0.0 -0.0004856766146569149" pbc="T T T" +Pt 4.14403643 3.14564444 3.25385398 -0.00054220 0.00193973 -0.00071414 +Pt 3.30627717 1.06127745 6.57461703 -0.00054220 -0.00193973 -0.00071414 +Pt 1.74920745 7.35256632 -0.05302859 0.00054220 0.00193973 0.00071414 +Pt 0.91144819 5.26819933 3.26773446 0.00054220 -0.00193973 0.00071414 +I 6.08329977 2.86141671 1.52005459 -0.00409950 -0.00273466 0.00151268 +I 5.24554051 1.34550518 4.84081764 -0.00409950 0.00273466 0.00151268 +I -0.19005589 7.06833860 1.68077080 0.00409950 -0.00273466 -0.00151268 +I -1.02781515 5.55242706 5.00153385 0.00409950 0.00273466 -0.00151268 +I 2.89540043 0.77672596 1.46381727 0.00140884 -0.00410669 -0.00571015 +I 2.05764117 3.43019593 4.78458033 0.00140884 0.00410669 -0.00571015 +I 2.99784345 4.98364784 1.73700812 -0.00140884 -0.00410669 0.00571015 +I 2.16008419 7.63711781 5.05777117 -0.00140884 0.00410669 0.00571015 +16 +Lattice="-3.8288781054642 3.8288781054642 6.7367972763539 3.8288781054642 -3.8288781054642 6.7367972763539 3.8288781054642 3.8288781054642 -6.7367972763539" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-100.69950869720924 stress="-0.0015041050898937703 -1.061940055430576e-18 -6.846057292609007e-19 -1.061940055430576e-18 -0.0015041050898937699 -6.068347554664996e-19 -6.846057292609007e-19 -6.068347554664996e-19 -0.0011859097877852938" pbc="T T T" +Y 2.61909981 6.44797791 4.85497591 0.00086745 0.00086745 0.00235689 +Y 6.44797791 2.61909981 1.88182137 0.00086745 0.00086745 -0.00235689 +Y 6.44797791 5.03865640 4.85497591 0.00086745 -0.00086745 0.00235689 +Y 2.61909981 1.20977830 1.88182137 0.00086745 -0.00086745 -0.00235689 +Y 1.20977830 2.61909981 4.85497591 -0.00086745 0.00086745 0.00235689 +Y 5.03865640 6.44797791 1.88182137 -0.00086745 0.00086745 -0.00235689 +Y 5.03865640 1.20977830 4.85497591 -0.00086745 -0.00086745 0.00235689 +Y 1.20977830 5.03865640 1.88182137 -0.00086745 -0.00086745 -0.00235689 +Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Y 3.82887811 3.82887811 0.00000000 0.00000000 0.00000000 -0.00000000 +Sb 3.82887811 3.82887811 3.36839864 0.00000000 0.00000000 0.00000000 +Sb 0.00000000 0.00000000 3.36839864 -0.00000000 -0.00000000 0.00000000 +Pt 2.78258185 6.61145996 0.00000000 0.00227464 0.00227464 -0.00000000 +Pt 6.61145996 4.87517436 0.00000000 0.00227464 -0.00227464 -0.00000000 +Pt 1.04629625 2.78258185 0.00000000 -0.00227464 0.00227464 -0.00000000 +Pt 4.87517436 1.04629625 0.00000000 -0.00227464 -0.00227464 0.00000000 +184 +Lattice="7.6236 0.0 0.0 0.0 9.2921 0.0 0.0 0.0 23.018" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-997.4971906978026 stress="0.0004520071785140537 -0.0021449663227254027 -0.0006595132510194487 -0.0021449663227254027 0.006762462236472602 0.002371680672413753 -0.0006595132510194487 0.002371680672413753 0.010830928256578245" pbc="T T T" +Cl 6.76678000 3.29490000 21.53180000 0.09229671 0.07303291 0.13504566 +Cl 4.57915000 6.07974000 9.90877000 -0.21920211 -0.23505641 0.15503120 +Cl 0.80757000 7.70400000 12.99720000 0.13193264 0.08782590 -0.26453738 +Cl 3.35567000 1.29852000 1.51937000 -0.25015780 -0.08981270 -0.18134183 +Cl 0.50847700 6.03355000 1.50842000 -0.07629014 -0.00726470 -0.25455487 +Cl 3.19214000 3.39738000 13.00360000 -0.05690257 -0.23741731 -0.38660710 +Cl 6.89025000 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subset=MC3D split=val energy=-328.92668356429203 stress="-0.001606331975132722 -1.7925804357081574e-05 -4.46807764192335e-06 -1.7925804357081574e-05 -0.0016045022577904308 1.752393549131367e-05 -4.46807764192335e-06 1.752393549131367e-05 -0.0016575478611626224" pbc="T T T" +Ca 6.94720136 0.13922117 5.41059563 0.00176831 0.00031545 -0.00039201 +Ca 7.08987577 4.76468146 2.99192805 0.00124211 0.00169331 0.00089593 +Ca 3.60827981 4.81580116 2.58519547 0.00021375 0.00055675 -0.00034471 +Ca 3.46676402 -0.21914878 5.50993831 -0.00085175 -0.00100361 0.00129042 +Ca 1.57491600 2.36239369 0.01203874 -0.00088390 0.00035518 0.00104423 +Ca 5.31113888 7.19291423 0.11715683 -0.00055646 -0.00040370 0.00051447 +Ca 1.70948435 -1.00278059 1.99865950 -0.00023164 -0.00052808 0.00018225 +Ca 4.90060985 -3.48457808 6.20176506 0.00056864 0.00014111 -0.00101176 +Ca 1.72379760 3.59732408 6.01470693 0.00057814 0.00034438 0.00108772 +Ca 5.26913706 1.44203390 2.24860095 0.00098778 -0.00008557 -0.00228353 +P 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5.30297148 3.83954995 1.08876948 0.00155931 -0.00072568 -0.00664221 +O 1.68026356 -1.79232989 5.15000301 0.00304775 -0.00437373 -0.00182922 +O 5.39143218 0.40744828 7.26750857 0.00151455 -0.00194379 0.00280098 +O 1.85579270 6.34550962 3.25971921 0.00115034 -0.00032432 0.00372370 +O 6.54613754 -1.47167587 7.38441308 -0.00412614 0.00479658 0.00461571 +O 3.13118291 5.69033621 4.93776064 -0.00304838 0.00658696 -0.00385501 +O 7.10088079 5.28758656 5.34903779 0.00248605 0.00969606 0.00059621 +O 3.58740170 -1.88230306 7.18321552 0.00485993 0.00114637 0.00992523 +47 +Lattice="-7.3216012272977 -0.019449487414988 0.041127334420235 -2.4011067615049 -3.4257500538263 -8.2510110219354 -2.7954104814814 -8.6398544648357 0.0089838206607323" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-236.25512957731917 stress="-0.09380912908717895 -0.09007921792694822 0.026838569312043137 -0.09007921792694822 -0.17737169511995962 0.015031331547443294 0.026838569312043137 0.015031331547443294 -0.046831383398025665" pbc="T T T" +Na 9.86870432 8.43032247 3.34279650 -1.83309751 0.12879503 -0.30402055 +Na 2.95413706 3.60778101 4.67453013 0.07810589 -1.22095526 0.34050826 +Na 6.34412131 7.81845595 3.97892954 -1.56352768 1.46081532 0.15964820 +Na 6.44547707 3.62317762 3.90854616 1.55333514 0.05218632 0.46875214 +Zn -0.05809845 -0.17402990 0.14959332 -2.08867902 -2.08634982 -3.55014675 +P 8.77913683 4.82979717 2.02407748 -2.09071629 -4.74528549 5.79691355 +P 3.72907121 7.35491461 6.13218989 0.96063461 0.07724860 2.67437231 +P 10.30595481 10.30449971 6.25886506 6.47696386 3.31282942 1.49582179 +P 1.61377025 1.51254791 1.65003687 13.70657176 11.26443977 4.11548730 +P 7.26803524 6.86980903 0.88236307 13.49061238 5.46627196 6.41833793 +P 4.79439813 4.92295347 7.21653702 89.11191910 81.41891218 -3.68309708 +H 8.17011510 6.25506307 4.14082381 1.51738193 -25.94508230 3.09910680 +H 4.24975198 5.65102341 4.20997073 2.96142666 -2.49125135 -0.17979854 +H 7.81274027 4.78943290 7.56525052 -11.67640296 -1.29715780 -10.14114260 +H 4.99886921 7.36442220 0.80948010 -2.29840230 -2.54301926 -1.50042143 +H 8.65130825 7.29401544 5.45905906 -0.43257564 -1.79458717 -2.26400098 +H 3.96435405 5.12782715 2.97226630 2.17638064 -2.25870581 0.76336084 +H 8.16032515 10.03374186 5.48425877 -4.26202840 0.22561995 0.09028887 +H 4.53432058 2.14483913 2.54408811 3.50885400 -1.30990956 0.91383501 +H 6.83508180 9.97324974 6.55666607 -0.49270418 -0.59295797 9.30062658 +H 6.01512903 1.95842715 1.72368043 -0.92878830 -0.33153203 1.49655409 +H 5.85394614 9.67790004 8.76807775 -0.50954427 -1.39219215 1.40249354 +H 6.82611963 2.32352033 -0.73078378 -2.88372256 -1.77290079 0.91036477 +O 11.75559669 11.27373686 6.58442476 -5.60807876 -1.29587383 -2.46635674 +O 0.61966665 0.53273030 1.62846946 -2.52000205 -3.42372843 1.68601333 +O 8.75368858 4.91268936 3.62340707 -2.72222918 -2.98707687 -3.40195596 +O 3.83380071 7.38738165 4.59955742 1.30451479 -0.73012256 2.22441885 +O 9.56746837 6.76766071 6.48285370 1.58438879 1.83328326 -0.71574589 +O 2.85238357 5.02488835 1.93583309 6.45445463 1.82834538 -3.60970510 +O 8.72251114 7.95869417 1.37113852 -4.95131799 -4.88193013 -1.52091048 +O 4.08052972 4.17565776 7.21084261 -85.17439661 -85.31043670 -2.85651260 +O 7.61185064 5.43816919 1.19355213 2.21673619 -5.32898931 -0.26882424 +O 4.78077031 6.49069900 7.20086909 -4.05679169 5.76342450 -5.33954120 +O 9.24301216 10.36120468 5.00485135 3.95803561 -1.42109727 4.19113308 +O 2.74539587 1.72386112 3.04867449 -3.80798178 -1.50760146 -4.00675459 +O 8.42375810 4.86044066 8.09089260 14.63731675 4.91071967 8.45970445 +O 3.99822092 6.76900184 -0.06737879 3.56188187 3.47797542 2.12828066 +O 9.42851372 10.44630673 7.77974677 -1.96307120 0.49938493 -13.14995987 +O 2.80846204 1.76343556 0.40774503 1.68173517 -3.68537530 6.56697922 +O 8.13282122 6.99455505 4.05684479 0.57783220 28.47813041 1.20175920 +O 4.86777362 4.73748024 3.84617371 -7.60225781 6.14381179 -1.77186779 +O 6.15410223 4.72866773 6.21857079 -3.20356152 -0.12244309 2.86628963 +O 6.30026763 7.06652542 1.82434837 -10.37664496 3.31239998 5.79068843 +O 6.83762484 10.03130169 5.70703443 3.63793309 0.19786112 -10.54454210 +O 5.71554327 1.92569090 2.71701267 -3.65367646 1.13592047 -3.05801349 +O 4.36438205 9.02747341 6.78840777 -5.69168324 -3.08824310 -2.55395775 +O 8.57611895 3.04672400 1.20276338 -2.76513274 2.57642933 2.32553689 +6 +Lattice="4.5196111399451 0.0 0.0 0.0 4.5196111399451 0.0 0.0 0.0 7.5388348275482" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-31.012143079040015 stress="0.0009156663234317047 -0.0 -0.0 -0.0 0.0009156663234317047 -0.0 -0.0 -0.0 0.007452295877222924" pbc="T T T" +Rb 0.00000000 2.25980557 1.88428788 0.00000000 0.00000000 0.00045335 +Rb 2.25980557 0.00000000 5.65454695 0.00000000 0.00000000 -0.00045335 +C 0.00000000 2.25980557 5.02258163 0.00000000 0.00000000 0.14931042 +C 2.25980557 0.00000000 2.51625320 0.00000000 0.00000000 -0.14931042 +C 0.00000000 2.25980557 6.28485084 0.00000000 0.00000000 -0.14907783 +C 2.25980557 0.00000000 1.25398398 0.00000000 0.00000000 0.14907783 +42 +Lattice="7.2000312287291 -6.4167534677528 0.0 7.2000312287291 6.4167534677528 0.0 0.0 0.0 11.730229140328" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-235.69519112948183 stress="-2.0930583184449335e-05 -6.013745202191794e-21 -0.0 -6.013745202191794e-21 -3.949117419521519e-05 -0.0 -0.0 -0.0 -7.076807350624779e-06" pbc="T T T" +Zr 12.66261922 5.47887447 4.46085417 -0.00008760 0.00013857 0.00089494 +Zr 5.46258799 5.47887447 1.40426040 -0.00008760 0.00013857 -0.00089494 +Zr 12.66261922 7.35463246 7.26937497 -0.00008760 -0.00013857 -0.00089494 +Zr 5.46258799 7.35463246 10.32596874 -0.00008760 -0.00013857 0.00089494 +Zr 1.73744324 5.47887447 4.46085417 0.00008760 0.00013857 0.00089494 +Zr 8.93747446 5.47887447 1.40426040 0.00008760 0.00013857 -0.00089494 +Zr 1.73744324 7.35463246 7.26937497 0.00008760 -0.00013857 -0.00089494 +Zr 8.93747446 7.35463246 10.32596874 0.00008760 -0.00013857 0.00089494 +Zr 7.20003123 8.39158614 1.32277914 0.00000000 -0.00155916 0.00200897 +Zr 7.20003123 1.97483267 4.54233543 0.00000000 -0.00155916 -0.00200897 +Zr 7.20003123 4.44192080 10.40745000 -0.00000000 0.00155916 -0.00200897 +Zr 7.20003123 10.85867426 7.18789371 -0.00000000 0.00155916 0.00200897 +Fe 0.00000000 6.41675347 5.86511457 0.00000000 0.00000000 0.00000000 +Fe 7.20003123 6.41675347 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.43079948 9.72871750 5.77661475 -0.00016233 -0.00081531 0.00002546 +Cl 5.43079948 3.31196403 0.08849982 -0.00016233 -0.00081531 -0.00002546 +Cl 5.43079948 3.10478944 5.95361439 -0.00016233 0.00081531 -0.00002546 +Cl 5.43079948 9.52154290 11.64172932 -0.00016233 0.00081531 0.00002546 +Cl 8.96926298 9.72871750 5.77661475 0.00016233 -0.00081531 0.00002546 +Cl 8.96926298 3.31196403 0.08849982 0.00016233 -0.00081531 -0.00002546 +Cl 8.96926298 3.10478944 5.95361439 0.00016233 0.00081531 -0.00002546 +Cl 8.96926298 9.52154290 11.64172932 0.00016233 0.00081531 0.00002546 +Cl 5.43350667 7.52296296 2.90481062 -0.00010402 0.00005307 0.00042901 +Cl 12.63353790 7.52296296 2.96030395 -0.00010402 0.00005307 -0.00042901 +Cl 5.43350667 5.31054398 8.82541852 -0.00010402 -0.00005307 -0.00042901 +Cl 12.63353790 5.31054398 8.76992519 -0.00010402 -0.00005307 0.00042901 +Cl 8.96655579 7.52296296 2.90481062 0.00010402 0.00005307 0.00042901 +Cl 1.76652456 7.52296296 2.96030395 0.00010402 0.00005307 -0.00042901 +Cl 8.96655579 5.31054398 8.82541852 0.00010402 -0.00005307 -0.00042901 +Cl 1.76652456 5.31054398 8.76992519 0.00010402 -0.00005307 0.00042901 +Cl 7.20003123 10.80540836 2.83895696 0.00000000 -0.00022357 -0.00116698 +Cl 7.20003123 4.38865489 3.02615761 0.00000000 -0.00022357 0.00116698 +Cl 7.20003123 2.02809858 8.89127218 0.00000000 0.00022357 0.00116698 +Cl 7.20003123 8.44485205 8.70407153 0.00000000 0.00022357 -0.00116698 +Cl 10.80004684 4.44859224 2.93255729 -0.00000000 0.00060503 -0.00000000 +Cl 3.60001561 4.44859224 2.93255729 -0.00000000 0.00060503 0.00000000 +Cl 10.80004684 8.38491469 8.79767186 -0.00000000 -0.00060503 -0.00000000 +Cl 3.60001561 8.38491469 8.79767186 0.00000000 -0.00060503 0.00000000 +Cl 10.80389317 6.41675347 5.86511457 -0.00069856 -0.00000000 0.00000000 +Cl 3.60386194 6.41675347 0.00000000 -0.00069856 -0.00000000 -0.00000000 +Cl 3.59616929 6.41675347 5.86511457 0.00069856 0.00000000 -0.00000000 +Cl 10.79620052 6.41675347 0.00000000 0.00069856 0.00000000 0.00000000 +4 +Lattice="-1.4343376979577e-19 2.8576707807988 2.8576707807988 2.8576707807988 0.0 2.8576707807988 2.8576707807988 2.8576707807988 -1.1474701583662e-19" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-29.200040305900984 stress="0.00634411738967276 -1.09905797687295e-19 1.09905797687295e-19 -1.09905797687295e-19 0.00634411738967276 1.09905797687295e-19 1.09905797687295e-19 1.09905797687295e-19 0.00634411738967276" pbc="T T T" +Cr 1.42883539 1.42883539 4.28650617 -0.00000000 -0.00000000 0.00000000 +Cr 1.42883539 4.28650617 4.28650617 -0.00000000 0.00000000 0.00000000 +Ga 2.85767078 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +12 +Lattice="6.500629635434 0.0 -0.63166725133358 0.0 5.4192676423211 0.0 -1.8499360018705 0.0 6.2637729748313" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-random split=val energy=-18.926603069710836 stress="-0.31310847301868633 0.04576741279530404 -0.02542731558741611 0.04576741279530404 -0.2542584273192127 -0.0019631594293576114 -0.02542731558741611 -0.0019631594293576114 -0.25227804008957655" pbc="T T T" +I -0.92496800 2.70963382 3.13188649 10.74529679 1.19908230 5.07885052 +Eu 0.00000000 0.00000000 0.00000000 4.68459840 -1.25067414 -5.54445716 +Ni 2.32534682 0.00000000 2.81605286 -0.74863352 -0.14672216 0.17216991 +F 3.25031482 2.70963382 -0.31583363 -0.57556427 -1.24494167 -0.23629537 +Mg 1.04672022 1.66016216 3.87186683 2.48978545 -0.66740087 1.96337555 +Ar 2.67900541 4.36979599 4.89212538 -1.92189554 -0.76835083 -1.15475529 +La 3.60397341 3.75910548 1.76023889 -10.34384136 5.80916323 -4.11557601 +Ne 1.97168822 1.04947166 0.73998035 0.80865320 1.07927870 -0.88118879 +Sn 5.22199166 1.66014870 0.42419466 -4.28005620 0.24713410 -3.62891710 +Mg 0.35366998 4.36978252 2.07602457 1.50823789 0.45380356 1.96964547 +P -0.57129803 3.75911894 5.20791106 0.35810798 0.67995233 1.71201628 +Tb 4.29702366 1.04948512 3.55608115 -2.72468881 -5.39032457 4.66513198 +36 +Lattice="-1.0634983693384e-17 7.4166004374628 7.4166004374628 7.4166004374628 -8.2504121270802e-18 7.4166004374628 7.4166004374628 7.4166004374628 -1.126159650403e-17" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-211.8557660596125 stress="-0.020691878026652004 0.0033890666444606333 0.020976146167530883 0.0033890666444606333 -0.042906683571239335 0.017076956711312763 0.020976146167530883 0.017076956711312763 -0.05860717618166991" pbc="T T T" +Zr 0.39508079 12.64711281 2.67723948 -0.10900184 0.23910254 -1.68294624 +Zr 8.00066819 2.70754891 4.56936436 2.17416754 -0.45268301 -0.19669500 +Zr 4.72620952 0.78546318 1.38870341 -0.45955480 0.22780516 -0.86376594 +Zr 3.83115096 6.43567850 6.04734168 2.23731682 -2.84238196 3.02296937 +Zr 12.41134865 0.70190671 2.93678929 0.32756286 -1.57036230 -2.42675032 +Zr 4.62100487 12.54154905 6.39654805 2.28632902 -15.04742760 6.49767750 +Zr 4.66057401 14.11864622 5.27651291 2.45407055 10.35293272 -10.38118719 +Zr 11.86270550 2.89336242 0.65647082 1.41091243 0.02408554 -0.58202164 +Zr 1.13300986 4.27653249 1.27369506 1.13596133 0.55601360 -0.12607342 +Zr 1.05106255 1.06668340 4.33227259 -0.68052221 0.33626919 0.34872156 +Zr 1.57097855 3.37369333 5.95003385 2.33535923 -0.85125998 -1.25920755 +Zr 1.14112522 6.54809781 2.82501239 -0.10422588 -0.43411426 -0.71904493 +Zr 6.78282733 12.09760629 4.86793584 0.33712605 0.54468814 -0.47721202 +Zr 14.08861453 2.93017762 2.61554142 0.45823063 -1.03347622 -0.97563148 +Zr 3.07590575 0.75394648 6.56543176 -3.12137351 5.51645799 -1.25907622 +Zr 3.45257106 6.35648337 0.40578902 -1.62633899 -0.55254646 6.80061683 +Zr 10.28342823 0.37094305 4.66934072 -2.49572817 3.72511512 -1.84453099 +Zr 2.44968482 12.18105010 0.80460076 -0.60578613 0.59760885 0.49121657 +Zr 2.56518788 14.28945228 2.65571022 0.46507448 -0.07194392 -0.33217860 +Zr 10.14187677 2.46914400 6.91132217 -0.49742453 -0.62480939 -0.99215968 +Zr 6.77927227 4.28926412 6.35209035 -0.67788612 -0.06724061 2.18677687 +Zr 6.45358892 1.07186222 3.25768000 -0.56808333 0.26460563 -0.56827011 +Zr 6.96982671 3.02731751 0.63408089 -0.59633214 -0.27757165 0.39169379 +Zr 6.52047680 6.03996589 4.65802074 -1.15495634 0.76563347 -0.18231110 +Zr -0.10402132 0.03352628 7.34350467 -3.56120831 2.13260112 4.43020008 +Zr 3.55240695 11.10349527 3.66818657 2.15552830 2.70132569 2.24320119 +Ni 5.35456896 12.46766930 2.55028955 -13.65282937 -12.06803746 17.79990916 +Ni 5.18884436 9.63142146 4.59653831 -1.56318682 2.50753892 -0.83667356 +Ni 1.38669015 8.80395958 1.35890756 -2.11403926 -1.47682942 -1.61313207 +Ni 1.22414479 13.85050099 6.41251757 4.31292648 -4.47049532 -3.70286441 +Ni 2.45058434 12.45504317 5.05585922 -2.61175725 1.09725072 0.93165554 +Ni 2.73494385 9.80931047 2.37473443 -0.16172659 -1.75711424 -0.95911095 +Ni 6.17279208 8.75979551 5.99738339 1.18910464 -0.42315055 2.34996154 +Ni 6.14378973 13.25259170 1.44734679 13.21666159 12.55863523 -18.05630135 +N 7.47418311 0.15838615 7.80522971 0.39527114 -0.26426289 1.27076550 +N 3.85959583 3.70723862 3.99600217 -0.52964151 0.13803761 1.27177925 +56 +Lattice="7.4081406723195 0.0 0.0 0.0 12.677509508987 0.0 0.0 0.0 16.992174897328" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-183.59301068177592 stress="-0.10929698325687653 -0.025318442295636807 0.008698893424684728 -0.025318442295636807 -0.04872919199317183 0.013555685103358495 0.008698893424684728 0.013555685103358495 -0.07720772359785204" pbc="T T T" +Cs 1.65231251 11.50443605 15.70947328 -0.26425603 -0.38077883 0.47899106 +Cs 5.34132954 8.63357129 1.23496626 -0.44823398 -3.37406994 -1.53792324 +Cs 5.67919233 5.02275301 8.89361824 0.81128714 -0.79816429 3.89251977 +Cs 2.76180529 1.24510445 7.39764277 -3.96703267 1.51245207 1.16287819 +Cs 6.20434805 8.81527346 10.82556123 -0.78578285 0.25635499 0.79280449 +Cs 1.13700837 9.87043278 5.84262924 1.15265335 0.51960539 0.16886086 +Cs 1.64393321 2.86052703 14.64877295 0.15878759 -0.23818998 -0.38447508 +Cs 6.16784557 3.75522885 2.63596977 -1.63014489 0.81999299 -0.35340565 +Cd 3.59399592 -0.17691661 10.79786004 -0.14068417 1.80907955 0.69622926 +Cd 7.19998393 6.31546905 5.88015296 -0.68181183 -1.40284109 0.36162231 +Cd 3.93887196 6.41694714 14.56666813 -0.10948104 0.01750074 -0.79405086 +Cd 0.33772975 12.40510543 2.65421383 -0.46477687 0.21679611 -1.60310027 +Ge 1.62682986 5.56980758 12.03173979 29.97109718 8.71023822 -7.75495317 +Ge 6.00926435 0.84460282 5.10780272 -42.63585066 -24.52082774 35.38956001 +Ge 4.97328323 12.34432239 13.88707643 31.77242353 19.41781895 14.49836453 +Ge 1.72775254 7.02566034 2.74178371 -1.17715289 -0.69977300 3.88738490 +Ge 1.49772032 7.06947890 8.61801616 38.92506013 -19.97631749 13.69545688 +Ge 5.45612782 12.04090858 7.63223724 0.84493116 1.14300475 7.43322525 +Ge 5.42743939 0.89016481 16.45820258 1.09056091 -3.02586908 5.61035768 +Ge 2.12945464 5.53971925 0.41670466 1.08820159 -0.74898213 -3.99240476 +Ge 0.09348936 6.58478686 14.46961888 -1.72905113 8.72623792 -11.72853103 +Ge 4.20059701 12.55045636 2.90597997 -1.72200748 -1.34199774 -0.23582656 +Ge 7.26158187 0.32362216 10.96081973 1.67417708 0.77373818 1.66622542 +Ge 3.40141773 6.46115704 5.92381615 -0.40814702 -5.31460954 -1.26361159 +S 3.86333329 11.46991917 13.30257093 -31.55553665 -23.86763663 -16.67875642 +S 7.38025386 7.73676224 3.98916212 0.05542887 -0.03588956 -1.84552177 +S 3.85003874 4.67822978 12.27459160 -1.65316051 1.33788471 1.50982691 +S -0.40088732 1.42763814 4.24095453 42.46957818 23.93570408 -35.42689515 +S 3.69011438 11.40921261 8.62802284 -0.37351747 -1.57252988 0.85385305 +S 7.57725161 7.72292583 8.25112287 -37.79089283 18.52542478 -12.47195349 +S 3.89056577 4.74735164 16.62668068 0.90008038 -0.07342696 -0.82445913 +S 0.00296728 1.66356278 0.34598465 -1.06689769 -0.88564088 0.35461084 +S 1.84869643 7.83299610 10.83902493 0.72831325 -0.27175735 0.66531218 +S 5.71603570 11.17085790 5.95914748 0.74705635 -2.99410571 -6.99599767 +S 5.37921971 1.56347345 14.56154174 -0.18709055 4.49270769 -2.49593639 +S 1.54730934 4.76613405 2.16158239 -0.35654646 -1.37378157 3.87387793 +S 1.91102008 10.76578806 2.49347630 2.01615598 -0.04694556 0.48892561 +S 5.80326546 8.14532807 14.24304342 0.30552668 -1.50207957 0.36529647 +S 5.15128154 4.69205167 6.31053802 -0.13040078 0.90382045 -4.08253247 +S 1.76752197 2.12936766 11.31023574 -0.53389430 -2.70807172 -0.75349094 +S 1.79768639 7.99657727 14.62670892 0.99054625 -0.28070407 -0.77397611 +S 5.72367914 10.83662224 2.47054225 -0.35720229 4.35637652 2.36157866 +S 5.56152939 1.58627713 11.22597943 -1.33094899 0.04474305 -0.61774240 +S 1.82640022 4.91168313 5.99001761 -0.25194955 0.15893965 0.00134187 +S 1.90909859 4.91091729 9.74630949 -0.38491385 0.27573051 -1.45065758 +S 5.44634448 1.38491519 7.05041028 2.46755432 2.95695417 2.39318994 +S 5.61095055 10.78464981 16.13429155 -0.27218659 3.18939025 -1.19484839 +S 1.89540563 7.57315117 0.75281244 0.47682119 4.68880273 -1.49873988 +S 7.10271166 11.74423860 12.96010037 0.22347989 0.27820432 -0.52794257 +S 3.56149072 7.33568159 4.06812286 0.68447361 1.68655370 -2.64114489 +S 0.10109918 5.10241458 12.28733466 -27.81245332 -7.92443617 6.34169526 +S 3.46787124 1.51838569 4.60182107 1.70786116 -1.45702932 -2.46185427 +S 7.58492791 11.47802228 9.36256166 -0.87949076 0.67908621 -1.05526297 +S 3.86415174 7.11465234 7.72883600 -0.79794386 3.41177576 3.67401670 +S 0.27909082 5.71437012 16.00370991 -0.42832651 -8.86528122 12.17280752 +S 3.44442237 0.83150224 1.07661533 1.06571068 0.83681858 -1.34481885 +17 +Lattice="3.3480917918657 1.9330216972509 5.2273855794514 -3.3480917918657 1.9330216972509 5.2273855794514 0.0 -3.8660433947018 5.2273855794514" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-126.35925706560374 stress="0.0517005744702743 -3.003525508460833e-18 1.5579253206089848e-18 -3.003525508460833e-18 0.05170057446983076 3.296711095008668e-13 1.5579253206089848e-18 3.296711095008668e-13 0.06282020238162077" pbc="T T T" +Mn 1.36340076 1.79662051 1.32756631 0.03987936 0.09388028 0.23967606 +Mn 4.22231041 4.01207164 3.89981927 0.06136302 0.08147668 -0.23967606 +Mn 4.71149255 0.13640119 3.89981927 0.03987936 -0.09388028 -0.23967606 +Mn 1.11047241 1.65059226 3.89981927 -0.10124239 0.01240360 -0.23967606 +Mn 4.45856420 0.28242944 1.32756631 -0.10124239 -0.01240360 0.23967606 +Mn 4.22231041 3.72001515 1.32756631 0.06136302 -0.08147668 0.23967606 +Mn -0.84004252 2.41104706 2.61369279 0.21114219 0.36570900 0.00000000 +Mn -0.84004252 5.32103973 2.61369279 0.21114219 -0.36570900 -0.00000000 +Mn 1.68008505 3.86604339 2.61369279 -0.42228438 0.00000000 0.00000000 +Ni 0.00000000 3.86604339 4.46521734 -0.00000000 0.00000000 -0.03882056 +Ni 0.00000000 3.86604339 0.76216824 0.00000000 -0.00000000 0.03882056 +Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -1.16469914 5.71476870 5.22738558 0.04157644 0.07201250 0.00000000 +Ge -1.16469914 2.01731809 0.00000000 0.04157644 -0.07201250 -0.00000000 +Ge 2.32939828 0.00000000 0.00000000 -0.08315287 -0.00000000 -0.00000000 +Ge 0.00000000 3.86604339 8.02006754 0.00000000 0.00000000 0.03140653 +Ge 0.00000000 3.86604339 12.88947477 -0.00000000 -0.00000000 -0.03140653 +8 +Lattice="5.5612001343029 0.0 0.0 0.0 5.5612001343029 0.0 0.0 0.0 5.5612001343029" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-30.279380720599875 stress="-0.002303711476065692 -0.0 -0.0 -0.0 -0.002303711476065692 -0.0 -0.0 -0.0 -0.002303711476065692" pbc="T T T" +Tl 0.00000000 2.78060007 4.17090010 0.00000000 0.00000000 0.00000000 +Tl 2.78060007 1.39030003 0.00000000 0.00000000 0.00000000 -0.00000000 +Tl 4.17090010 0.00000000 2.78060007 0.00000000 0.00000000 0.00000000 +Tl 0.00000000 2.78060007 1.39030003 0.00000000 0.00000000 0.00000000 +Tl 2.78060007 4.17090010 0.00000000 0.00000000 -0.00000000 -0.00000000 +Tl 1.39030003 0.00000000 2.78060007 -0.00000000 0.00000000 0.00000000 +Ir 2.78060007 2.78060007 2.78060007 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="3.2993692166815 8.8885036966041e-14 5.5785811266501e-33 -1.6496846082827 2.8573375580839 5.5785811266502e-33 -2.5974147011873e-36 -4.498854230567e-36 5.3834790163109" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-random split=val energy=-1.832552737701917 stress="-0.12205072925185508 2.135717862623489e-12 -0.0 2.135717862623489e-12 -0.12205072925412452 -4.073556735889967e-36 -0.0 -4.073556735889967e-36 -0.03966883371875025" pbc="T T T" +Sc 0.00000000 1.90489171 1.34586975 0.00000000 -0.00000000 0.00000000 +Rn 1.64968461 0.95244585 4.03760926 0.00000000 0.00000000 0.00000000 +38 +Lattice="7.9085415113323 0.0 0.0 -3.9542707556161 6.8489978556635 0.0 0.0 0.0 7.1512179600425" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-194.51888007163507 stress="-0.07528324017067466 0.0034081350385842496 0.006405755261729801 0.0034081350385842496 -0.06966388449584318 -0.001396775923022087 0.006405755261729801 -0.001396775923022087 -0.06310518087501049" pbc="T T T" +Zr 2.19830563 3.78131317 2.16716524 2.70319350 2.16313943 -1.78716822 +Zr 1.80823024 4.33114503 5.32565921 2.26515124 -2.14835638 1.92271909 +Zr 5.85555299 2.52433002 1.94331792 2.03194633 1.50730003 -1.27757326 +Zr 3.13164940 0.17204868 1.89650403 0.28655279 1.87086669 -1.23351383 +Zr -0.77077078 6.36725677 5.20328817 -1.96088521 1.29317156 2.14468377 +Zr -1.23198746 2.95310493 5.55459760 -1.50084161 -0.27231056 -1.95019039 +Zr 1.04888815 1.56541207 3.73414372 -1.56864513 2.72752139 -1.53980226 +Zr 0.64020761 1.63393481 -0.16146792 6.65352859 1.99090816 3.61167725 +Zr -2.65779416 4.86998292 3.75425347 -4.52781395 1.03490105 -4.08281130 +Zr -2.97999625 5.12701254 0.10595190 -0.07119799 -0.47472418 -1.92607176 +Zr 5.72386845 -0.28076281 3.83893504 1.85163002 3.19416851 -5.15150214 +Zr 5.83980071 0.00502811 -0.19039576 -2.54656944 -0.79674480 4.23092353 +Ga -0.07589625 4.72208770 3.17094324 -0.02013310 -1.70817931 0.27892250 +Ga -0.17164204 4.58958420 0.25518722 0.68513172 -0.16571806 0.83816442 +Ga 4.18080556 2.22599491 7.01951839 -1.66565284 0.28820355 -0.96829161 +Ga 4.06482112 2.27724987 4.03884179 -0.91383897 -0.63225588 0.27320243 +Ni -0.12631812 -0.04745467 1.66371807 0.76730265 0.67898159 1.84661625 +Ni -0.19948119 0.07006800 5.34212827 3.51810832 -3.76667047 -1.86535192 +H -2.35239200 5.97058059 1.63441019 -0.58738881 -0.21159441 0.92699332 +H 6.60666452 0.81502287 5.55322109 -2.19303600 2.41428487 -1.31938347 +H 2.53276546 6.05862104 1.82704577 -0.90543505 -0.47675431 0.36293553 +H -0.03656448 1.69557824 1.80857549 -0.10028711 -0.38979010 0.24154998 +H 4.21750805 5.19378332 5.36312247 -0.97402948 0.25768075 0.17360113 +H 1.53117104 0.74377864 5.56176518 0.07896547 -0.12411482 -1.10999218 +H 4.72122098 4.09422504 1.63230876 -0.36408121 -0.34313321 1.27563309 +H 1.03055561 6.01126703 5.34256455 -0.00723410 0.00209728 1.35071028 +H 5.13862663 0.92809611 1.66786331 -0.80279158 -2.06381008 0.04815891 +H 2.00300093 2.01946734 1.79227784 -0.33098624 -1.81596330 -0.07027884 +H -2.14108729 4.73979414 5.34602390 1.69064244 -0.14618302 2.89016755 +H 0.97640099 2.60517352 5.36863702 -0.73748399 0.32404972 -0.27807739 +H 2.96216157 4.73303030 3.80022176 0.02636459 0.14800746 -0.66349262 +H 2.83765829 5.12973178 0.21867294 -0.31929564 -1.05239436 -0.48623913 +H -1.20719594 1.86476076 3.40213350 0.76534439 -0.65405518 1.81613988 +H -1.01832935 1.77892919 0.01105296 -3.26023057 0.61715306 0.48224377 +H 1.83067580 0.03859653 3.57674521 2.08437660 -2.11210247 -0.31625571 +H 2.30153920 0.09501079 -0.15423547 -0.26762832 -0.24317139 0.61891395 +H 0.01323849 -0.19487866 3.42142485 -0.27608139 -0.06215338 0.18108827 +H -0.18536611 -0.03035824 -0.14272913 0.49332907 -0.85225543 0.51095111 +8 +Lattice="-2.2090839731442 2.2090839731442 3.8846358657205 2.2090839731442 -2.2090839731442 3.8846358657205 2.2090839731442 2.2090839731442 -3.8846358657205" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-56.07268886036127 stress="0.00041917618394228843 -2.204167387515355e-19 -3.508566944368278e-20 -2.204167387515355e-19 0.00041917618394228827 -1.5174213013528458e-19 -3.508566944368278e-20 -1.5174213013528458e-19 -0.0006699757945705184" pbc="T T T" +Cu 2.20908397 0.00000000 1.94231793 0.00000000 0.00000000 0.00000000 +Cu 0.00000000 0.00000000 3.88463587 0.00000000 0.00000000 0.00000000 +P 0.00000000 2.20908397 1.94231793 0.00000000 0.00000000 0.00000000 +P 2.20908397 2.20908397 3.88463587 0.00000000 0.00000000 0.00000000 +N 3.31362596 2.97155941 2.91347690 -0.00000000 0.02946651 -0.00000000 +N 1.44660853 3.31362596 4.85579483 -0.02946651 0.00000000 0.00000000 +N 2.97155941 1.10454199 4.85579483 0.02946651 -0.00000000 -0.00000000 +N 1.10454199 1.44660853 2.91347690 0.00000000 -0.02946651 0.00000000 +3 +Lattice="1.4343376979577e-19 2.9426629314538 2.9426629314538 2.9426629314538 -1.1474701583662e-19 2.9426629314538 2.9426629314538 2.9426629314538 -5.7373507918309e-20" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-15.746111938830381 stress="0.08595203214038453 -2.3130597511694887e-17 3.221228220328175e-18 -2.3130597511694887e-17 0.08595203214038453 3.221228220328175e-18 3.221228220328175e-18 3.221228220328175e-18 0.08595203214038453" pbc="T T T" +Li 2.94266293 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Mn 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +As 1.47133147 1.47133147 4.41399440 0.00000000 -0.00000000 -0.00000000 +120 +Lattice="21.1387 0.0 0.0 0.0 5.0292 0.0 -8.13692538051 0.0 11.6549032532" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-828.0214749701445 stress="0.009850496621044673 -0.0 -0.003427096374423744 -0.0 0.0051109873111823325 -0.0 -0.003427096374423744 -0.0 0.008929769710592618" pbc="T T T" +O 7.86111000 4.30493300 5.41421000 -0.60201448 1.06577198 -0.03194999 +O 5.14068000 4.30493600 6.24070000 0.60201448 1.06577198 0.03194999 +O -2.70825000 1.79034000 5.41420000 -0.60251757 1.06614190 -0.03194399 +O 15.71000000 1.79033000 6.24069000 0.60251757 1.06614190 0.03194399 +N 7.93592000 1.07156000 3.09864000 -0.24670942 -0.07722747 -0.03658026 +N 5.06586000 1.07156000 8.55627000 0.24670942 -0.07722747 0.03658026 +N 18.50530000 3.58616000 3.09864000 -0.24675655 -0.07729274 -0.03667036 +N -5.50350000 3.58616000 8.55626000 0.24675655 -0.07729274 0.03667036 +C 7.08616000 0.26042700 5.31773000 0.67144118 -0.76437031 0.25345288 +C 5.91563000 0.26042800 6.33719000 -0.67144118 -0.76437031 -0.25345288 +C -3.48320000 2.77503000 5.31772000 0.67230581 -0.76477050 0.25330911 +C 16.48500000 2.77502000 6.33718000 -0.67230581 -0.76477050 -0.25330911 +C 7.13315000 1.22187000 4.24675000 0.14423169 0.24855604 -0.41012872 +C 5.86864000 1.22188000 7.40816000 -0.14423169 0.24855604 0.41012872 +C 17.70250000 3.73647000 4.24674000 0.14442775 0.24843178 -0.41007230 +C -4.70072000 3.73647000 7.40815000 -0.14442775 0.24843178 0.41007230 +C 6.30271000 2.33790000 4.07811000 0.16930075 -0.39779863 -0.70100161 +C 6.69908000 2.33790000 7.57680000 -0.16930075 -0.39779863 0.70100161 +C 16.87210000 4.85250000 4.07810000 0.16811474 -0.39723857 -0.70029736 +C -3.87028000 4.85250000 7.57679000 -0.16811474 -0.39723857 0.70029736 +C 6.54585000 2.85739000 2.76810000 0.04813262 -0.36514551 0.24053296 +C 6.45593000 2.85740000 8.88681000 -0.04813262 -0.36514551 -0.24053296 +C 17.11520000 0.34279500 2.76809000 0.04857043 -0.36524997 0.24017440 +C -4.11342000 0.34279300 8.88680000 -0.04857043 -0.36524997 -0.24017440 +C 6.03459000 3.94225000 2.02356000 0.29294338 -0.10396245 -0.33332648 +C 6.96719000 3.94225000 9.63135000 -0.29294338 -0.10396245 0.33332648 +C 16.60390000 1.42765000 2.02355000 0.29346611 -0.10433625 -0.33353795 +C -3.60216000 1.42765000 9.63134000 -0.29346611 -0.10433625 0.33353795 +C 6.48107000 4.14235000 0.71738000 -0.07010917 -0.59786108 0.44854779 +C 6.52071000 4.14235000 10.93750000 0.07010917 -0.59786108 -0.44854779 +C 17.05040000 1.62775000 0.71737000 -0.06963872 -0.59853909 0.44896840 +C -4.04864000 1.62775000 10.93750000 0.06963872 -0.59853909 -0.44896840 +C 7.39354000 3.23072000 0.12340000 -0.14408607 0.08940391 0.30278095 +C 5.60825000 3.23072000 11.53150000 0.14408607 0.08940391 -0.30278095 +C 17.96290000 0.71612300 0.12339400 -0.14414141 0.08935202 0.30315510 +C -4.96111000 0.71612100 11.53150000 0.14414141 0.08935202 -0.30315510 +C 7.93471000 2.16522000 0.82862900 -0.15924345 0.20719665 0.52399816 +C 5.06708000 2.16522000 10.82630000 0.15924345 0.20719665 -0.52399816 +C 18.50410000 4.67982000 0.82862300 -0.15962296 0.20750683 0.52416741 +C -5.50228000 4.67982000 10.82630000 0.15962296 0.20750683 -0.52416741 +C 7.53381000 2.00481000 2.17247000 0.13588220 0.12923120 0.05631357 +C 5.46798000 2.00482000 9.48245000 -0.13588220 0.12923120 -0.05631357 +C 18.10320000 4.51941000 2.17246000 0.13534427 0.12967042 0.05638815 +C -5.10138000 4.51941000 9.48244000 -0.13534427 0.12967042 -0.05638815 +C 9.10809000 0.22481200 2.88909000 -0.22675721 0.39946653 0.28047013 +C 3.89369000 0.22481600 8.76582000 0.22675721 0.39946653 -0.28047013 +C -1.46126000 2.73942000 2.88908000 -0.22681696 0.39924614 0.28092381 +C 14.46300000 2.73941000 8.76582000 0.22681696 0.39924614 -0.28092381 +C 10.40500000 0.95150800 3.18583000 0.28056458 -0.37735991 -0.35414396 +C 2.59678000 0.95151000 8.46909000 -0.28056458 -0.37735991 0.35414396 +C -0.16435000 3.46611000 3.18582000 0.28007088 -0.37726484 -0.35407013 +C 13.16610000 3.46611000 8.46908000 -0.28007088 -0.37726484 0.35407013 +C 11.61510000 0.38143000 2.73031000 -0.10270000 1.05275876 0.07000478 +C 1.38665000 0.38143100 8.92461000 0.10270000 1.05275876 -0.07000478 +C 1.04578000 2.89603000 2.73030000 -0.10262470 1.05300070 0.07012038 +C 11.95600000 2.89603000 8.92459000 0.10262470 1.05300070 -0.07012038 +C 12.82950000 1.03355000 2.99370000 -0.54379672 -0.00597469 -0.08357381 +C 0.17226000 1.03355000 8.66123000 0.54379672 -0.00597469 0.08357381 +C 2.26017000 3.54815000 2.99368000 -0.54460988 -0.00578259 -0.08333007 +C 10.74160000 3.54815000 8.66121000 0.54460988 -0.00578259 0.08333007 +C 12.84750000 2.24518000 3.68789000 -0.46190606 -0.00609062 0.12421394 +C 0.15428400 2.24518000 7.96704000 0.46190606 -0.00609062 -0.12421394 +C 2.27814000 4.75978000 3.68787000 -0.46238653 -0.00608923 0.12427264 +C 10.72360000 4.75978000 7.96702000 0.46238653 -0.00608923 -0.12427264 +C 11.65050000 2.80639000 4.15932000 -0.07804976 -1.03853893 -0.03380868 +C 1.35127000 2.80639000 7.49559000 0.07804976 -1.03853893 0.03380868 +C 1.08115000 0.29179000 4.15931000 -0.07908931 -1.03883966 -0.03384323 +C 11.92060000 0.29179000 7.49558000 0.07908931 -1.03883966 0.03384323 +C 10.43270000 2.13907000 3.91462000 0.69618672 0.15406113 0.18092964 +C 2.56913000 2.13907000 7.74029000 -0.69618672 0.15406113 -0.18092964 +C -0.13670100 4.65367000 3.91461000 0.69920510 0.15411977 0.18061986 +C 13.13850000 4.65367000 7.74028000 -0.69920510 0.15411977 -0.18061986 +H 5.60240000 2.71259000 4.81840000 -0.12884260 0.12735255 0.12676784 +H 7.39939000 2.71259000 6.83651000 0.12884260 0.12735255 -0.12676784 +H 16.17170000 0.19799000 4.81840000 -0.12809204 0.12698271 0.12608859 +H -3.16997000 0.19798600 6.83650000 0.12809204 0.12698271 -0.12608859 +H 5.31938000 4.63090000 2.47594000 -0.11532518 0.05943760 0.02526791 +H 7.68241000 4.63090000 9.17898000 0.11532518 0.05943760 -0.02526791 +H 15.88870000 2.11630000 2.47593000 -0.11543377 0.05950911 0.02530943 +H -2.88695000 2.11630000 9.17896000 0.11543377 0.05950911 -0.02530943 +H 6.08215538 4.97446000 0.13869675 -0.02303269 0.10299655 -0.11436686 +H 6.91967462 4.97446000 11.51619625 0.02303269 0.10299655 0.11436686 +H 16.65150538 2.45986000 0.13869675 -0.02333132 0.10343987 -0.11470380 +H -3.64972538 2.45986000 11.51618425 0.02333132 0.10343987 0.11470380 +H -0.46647700 3.35711000 10.73110000 0.05119999 0.03632583 -0.14406946 +H 13.46830000 3.35711000 0.92377300 -0.05119999 0.03632583 0.14406946 +H 10.10290000 0.84251500 10.73110000 0.05112293 0.03637858 -0.14411384 +H 2.89891000 0.84251200 0.92376400 -0.05112293 0.03637858 0.14411384 +H 8.62893000 1.47160000 0.35832800 0.14544559 -0.05069826 -0.09168015 +H 4.37286000 1.47161000 11.29660000 -0.14544559 -0.05069826 0.09168015 +H 19.19830000 3.98621000 0.35832300 0.14561871 -0.05079149 -0.09179401 +H -6.19650000 3.98620000 11.29660000 -0.14561871 -0.05079149 0.09179401 +H 9.07751000 4.91160000 1.84566000 0.04926954 -0.05907100 -0.15857543 +H 3.92428000 4.91160000 9.80925000 -0.04926954 -0.05907100 0.15857543 +H 19.64690000 2.39700000 1.84566000 0.04919907 -0.05915249 -0.15884029 +H -6.64508000 2.39700000 9.80924000 -0.04919907 -0.05915249 0.15884029 +H 9.03238000 4.35171000 3.51678000 -0.15441555 0.14359763 0.04279164 +H 3.96940000 4.35171000 8.13813000 0.15441555 0.14359763 -0.04279164 +H -1.53697000 1.83711000 3.51678000 -0.15443041 0.14372791 0.04266150 +H 14.53870000 1.83711000 8.13812000 0.15443041 0.14372791 -0.04266150 +H 11.58930000 4.51854000 2.10559000 0.01718343 -0.20241741 0.05055535 +H 1.41245000 4.51854000 9.54932000 -0.01718343 -0.20241741 -0.05055535 +H 1.01998000 2.00395000 2.10559000 0.01715618 -0.20253801 0.05048653 +H 11.98180000 2.00394000 9.54931000 -0.01715618 -0.20253801 -0.05048653 +H 13.76680000 0.60066800 2.64462000 0.14391692 -0.07849817 -0.09927331 +H -0.76497500 0.60066700 9.01031000 -0.14391692 -0.07849817 0.09927331 +H 3.19741000 3.11527000 2.64460000 0.14473556 -0.07878588 -0.09951924 +H 9.80437000 3.11526000 9.01029000 -0.14473556 -0.07878588 0.09951924 +H 13.79530000 2.75147000 3.86966000 0.14078416 0.05607057 0.10839567 +H -0.79351000 2.75147000 7.78527000 -0.14078416 0.05607057 -0.10839567 +H 3.22594000 0.23688000 3.86964000 0.14103048 0.05617950 0.10844106 +H 9.77583000 0.23687000 7.78525000 -0.14103048 0.05617950 -0.10844106 +H 11.66810000 3.69318000 4.78987000 -0.01827546 0.19610693 -0.03454214 +H 1.33365000 3.69318000 6.86505000 0.01827546 0.19610693 0.03454214 +H 1.09878000 1.17859000 4.78986000 -0.01828634 0.19591565 -0.03467293 +H 11.90300000 1.17858000 6.86503000 0.01828634 0.19591565 0.03467293 +H 9.50959000 2.54674000 4.32857000 -0.14428119 0.05667873 0.04265212 +H 3.49219000 2.54674000 7.32634000 0.14428119 0.05667873 -0.04265212 +H -1.05977000 0.03214000 4.32857000 -0.14544503 0.05707027 0.04305823 +H 14.06150000 0.03214000 7.32633000 0.14544503 0.05707027 -0.04305823 +24 +Lattice="7.3925393849877 0.0 0.0 -3.6962696924438 6.4021269058167 0.0 0.0 0.0 7.6712157353696" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-167.53039015753166 stress="-0.3633644584439857 -0.053607544137656324 -0.04350180970020892 -0.053607544137656324 -0.22815914535409296 -0.0003380024640568811 -0.04350180970020892 -0.0003380024640568811 -0.3200859583756164" pbc="T T T" +W 1.84541781 3.08556474 5.76792768 -9.92854591 0.85977500 -4.21436442 +W 4.38615138 0.17314600 5.58010412 -8.58633363 -3.37070156 -6.76034676 +W -2.18585018 3.66275536 5.78578224 90.00671872 -9.68747507 11.70077273 +W 1.92295177 3.53475315 1.92797943 0.61040952 -1.89583869 1.03194864 +W 3.44381008 -0.14891202 1.27268395 10.65421301 10.19623652 90.66217360 +W -1.75428350 2.59689950 1.68531877 19.92520603 37.04113497 2.99583858 +O 2.14201074 1.46592394 5.85199016 5.00056510 -7.51496331 0.20028960 +O 5.23113950 1.58626154 5.24078146 2.25410383 3.11980013 2.12106715 +O 3.96296172 3.71738361 5.56685357 -85.78372222 5.79473614 -14.80883662 +O -0.00661154 2.59323996 5.82459340 3.04219725 2.17869984 -0.62632410 +O -1.36722592 5.14927842 5.64966732 1.27504487 5.24957836 -0.15718044 +O 1.62443788 5.10175352 5.66958092 1.63807797 1.06013372 0.54245940 +O 1.34355514 5.32484334 1.82144143 4.12642128 -4.45374602 0.35203872 +O -1.19506041 5.17084511 2.00045866 -7.66246088 -9.89025002 3.26722631 +O 0.04997584 2.47580684 1.98334702 2.32676969 -0.01480752 -1.47178476 +O 3.72786752 3.62684809 1.84028949 -1.40933839 -0.02068064 -0.00090831 +O 4.85844538 1.41372910 1.74924353 -17.63574304 -30.76435196 1.34232532 +O 2.45844419 1.18120717 1.57729429 -5.05822934 9.41923998 1.11171069 +O 2.17906944 3.25133541 3.88219070 -1.08124592 0.88855385 -4.27239157 +O 3.92407265 0.10705254 3.80953597 0.59528766 -0.35380098 4.47996325 +O -1.33714815 3.30269626 3.77102821 -2.72990472 -0.66326719 -1.04664145 +O 1.76094190 3.36718025 7.45748142 1.33973869 2.01276673 8.47559873 +O 3.39724062 -0.24076134 7.69326887 -2.92645425 -7.73427050 -95.22772753 +O -2.03584265 3.41960672 7.67730166 0.00722469 -1.45650177 0.30309324 +6 +Lattice="1.6938544987963 -5.6522131291945 0.0 1.6938544987963 5.6522131291945 0.0 0.0 0.0 4.997324045957" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-39.35760802381992 stress="-0.0004027082426231918 3.584617266522955e-21 -0.0 3.584617266522955e-21 -9.173697397422916e-06 -0.0 -0.0 -0.0 -0.00026954379867650147" pbc="T T T" +Y 0.00000000 7.59715567 1.24933101 -0.00000000 0.00014583 0.00000000 +Y 1.69385450 9.35948371 3.74799303 -0.00000000 -0.00014583 0.00000000 +Al 0.00000000 10.50609653 1.24933101 0.00000000 -0.00478084 0.00000000 +Al 1.69385450 6.45054286 3.74799303 -0.00000000 0.00478084 0.00000000 +C 1.69385450 9.33929911 1.24933101 -0.00000000 0.00387940 0.00000000 +C 0.00000000 7.61734028 3.74799303 0.00000000 -0.00387940 0.00000000 +22 +Lattice="4.246 0.0 0.0 1.31027342829 7.06960278538 0.0 1.55180960619 0.330119379289 7.66758163579" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-147.73308820649163 stress="-0.013977598347071678 -0.003590272193359792 0.028432706414500443 -0.003590272193359792 -0.004775790407693767 0.0037788368802388226 0.028432706414500443 0.0037788368802388226 0.006752056918203832" pbc="T T T" +C 4.34711000 6.59473000 2.12237000 0.45673984 3.31945980 -2.18813251 +C 2.62279000 0.65034900 5.76140000 0.62329137 -0.87107282 0.91820007 +H 5.27076000 6.16713000 2.37606000 1.11889885 -1.15204949 0.43179905 +H 1.86229000 1.35060000 5.43543000 -0.51677696 -0.09585747 0.12230022 +H 4.22113980 6.64154000 0.99988500 0.10145799 -0.18696032 0.79339507 +H 2.71806000 0.48549500 6.90237000 -0.68553674 0.09332420 -1.47831621 +H 3.49110000 6.24682000 2.60140000 -1.51102573 -1.10651447 0.96236780 +H 3.59285000 1.07300000 5.48139000 0.22554371 -0.02296942 -0.35736912 +O 3.25412000 0.91752400 2.61194000 -0.74036937 0.23231112 0.06850625 +O 3.73718000 6.42834000 5.03395000 0.90908841 1.48578113 1.04601727 +C 2.35832000 1.83521000 2.27255000 0.10235869 -1.45363926 -0.74746440 +C 4.67669000 5.58246000 5.38572000 0.95046232 0.53672930 -0.12283214 +N 1.37009000 1.58951000 1.41854000 0.34483239 1.33373227 0.54029678 +N 5.74653000 5.83632000 6.15369000 -1.40138282 0.56002601 0.43504255 +O 4.97439500 2.87594000 1.31311000 0.93716843 -0.39905842 0.62186083 +O 2.13845000 4.64221000 6.30389000 0.35605413 0.30061330 0.42045927 +N 1.33941000 3.79805000 2.08953000 -0.31088149 0.29631128 -1.04202763 +N 5.83529000 3.67874000 5.59274000 -0.95762521 0.26790895 -0.57723949 +C 2.36237000 3.22865000 2.68152000 0.56330677 -1.69455951 -0.33041752 +C 4.79806000 4.25668000 4.95559000 0.33258507 -3.20649861 -0.06949032 +N 3.17683000 3.94451000 3.48191000 0.88890450 0.17799104 1.38981587 +N 4.13242000 3.33894000 4.14051000 -1.78709417 1.58499140 -0.83677168 +18 +Lattice="4.8144053551658 0.0 0.0 -1.015739481468 7.2694975133629 0.0 0.0 0.0 32.3719148" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC2D split=val energy=-100.68978261914526 pbc="T T F" +H 1.55999607 6.97747264 19.87191480 -0.51545553 0.33963373 -0.57080670 +O 1.88726379 0.09276716 19.26171454 0.56380596 -0.27819792 0.45941552 +As 2.42559654 3.41645164 14.75322294 -0.05955833 0.90752180 0.84902804 +As 2.55977265 0.06351317 17.61869171 0.05954403 -0.90750311 -0.84906204 +As 0.08548175 1.73998248 16.18595736 0.00001385 0.00001297 0.00000396 +H 0.56423967 3.37289838 17.81118206 0.36066734 -0.46282435 -0.56983490 +H 4.42112939 0.10706674 14.56073277 -0.36066774 0.46281556 0.56983622 +O 3.81375069 3.27637329 15.81936291 -0.05901677 -0.36295803 -0.16041065 +O 1.17161834 0.20359163 16.55255209 0.05901864 0.36295867 0.16040933 +O 1.75372652 4.98008728 15.05895109 0.46977630 -0.84469300 -0.24027725 +O 1.12185206 2.74227748 17.27770672 -0.47249975 0.52076183 0.44084106 +O 3.86351673 0.73768723 15.09420808 0.47249863 -0.52076298 -0.44083406 +O 1.22918642 2.14466234 14.68727809 -0.09806967 -0.12652298 0.21412241 +O 3.75618259 1.33530242 17.68463646 0.09807141 0.12652091 -0.21412291 +H 2.40963372 3.77198990 12.50000000 0.51546063 -0.33964654 0.57080832 +O 3.09810606 3.38719846 13.11020018 -0.56380391 0.27818432 -0.45941234 +H 1.98481477 5.37473127 16.18595740 -0.00000190 -0.00000335 0.00000690 +O 2.21590348 5.76937517 17.31296381 -0.46978318 0.84470248 0.24028908 +20 +Lattice="7.1922085558633 0.0 0.023085369499095 0.0 10.314261278917 0.0 -1.8159776177625 0.0 6.5751668489604" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-94.48157354440627 stress="-0.000455491038337271 -0.0 -1.3759207686221666e-05 -0.0 -0.00037667894086415094 -0.0 -1.3759207686221666e-05 -0.0 -0.000478797766678975" pbc="T T T" +Ge 4.10688570 8.21029134 6.53487874 0.00063830 -0.00046674 0.00069932 +Ge 5.01487451 7.26110058 3.24729531 0.00063830 0.00046674 0.00069932 +Ge 0.36135643 3.05316070 3.35095691 -0.00063830 -0.00046674 -0.00069932 +Ge 1.26934524 2.10396994 0.06337348 -0.00063830 0.00046674 -0.00069932 +Pb 1.28515580 9.44904468 4.75055529 0.00284312 -0.00041812 0.00213355 +Pb 2.19314461 6.02234724 1.46297187 0.00284312 0.00041812 0.00213355 +Pb 3.18308633 4.29191404 5.13528035 -0.00284312 -0.00041812 -0.00213355 +Pb 4.09107514 0.86521660 1.84769693 -0.00284312 0.00041812 -0.00213355 +S 5.80100636 2.24194088 4.55686214 -0.00008248 0.00055775 -0.00175291 +S 6.70899517 2.91518976 1.26927871 -0.00008248 -0.00055775 -0.00175291 +S -1.33276423 7.39907152 5.32897351 0.00008248 0.00055775 0.00175291 +S -0.42477542 8.07232040 2.04139008 0.00008248 -0.00055775 0.00175291 +S 3.60586241 10.28448951 6.00679026 -0.00466563 -0.00077691 -0.00001710 +S 4.51385122 5.18690241 2.71920684 -0.00466563 0.00077691 -0.00001710 +S 0.86237972 5.12735887 3.87904538 0.00466563 -0.00077691 0.00001710 +S 1.77036853 0.02977177 0.59146196 0.00466563 0.00077691 0.00001710 +S 2.35265990 6.99061582 6.01196105 -0.00216929 -0.00083303 0.00094861 +S 3.26064871 8.48077610 2.72437763 -0.00216929 0.00083303 0.00094861 +S 2.11558223 1.83348518 3.87387459 0.00216929 -0.00083303 -0.00094861 +S 3.02357104 3.32364546 0.58629117 0.00216929 0.00083303 -0.00094861 +14 +Lattice="4.2443653302481 0.0 0.0 0.0 4.2443653302481 0.0 0.0 0.0 15.367262878931" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-74.7260865303906 stress="-0.06658585097523234 -0.007597394185212925 0.02029619667030012 -0.007597394185212925 -0.014186149154108868 -0.00030660665021060195 0.02029619667030012 -0.00030660665021060195 -0.07403614191933995" pbc="T T T" +Ba 1.96888285 0.68612484 9.09970716 0.22089854 -2.02576324 -0.19927398 +Ba -0.12406583 1.86341396 6.22960193 0.26543390 1.52812148 -0.35025208 +Ba 2.38934953 -0.50725650 13.22997088 0.67465675 2.88979868 -2.03839395 +Ba -0.30643919 1.60995866 2.54347260 2.05595052 2.72183154 -1.74450187 +In 2.07325772 0.24403951 4.47584245 -1.33891564 -3.34905060 -3.13311648 +In -0.07802662 2.31118897 10.57401630 1.62317376 0.85687015 4.93627308 +Br 1.88314947 0.27630154 1.02680025 0.25468971 -1.48245904 -0.13653309 +Br 0.38214453 2.22646552 14.31335904 -1.39022012 -2.04637768 0.87160767 +O -0.04416718 -0.20473860 4.18622421 0.76851009 0.28849985 0.14791578 +O 2.29780320 2.10189956 11.21131770 -1.97721283 0.08421307 -0.36980431 +O 2.31675728 2.20658420 4.09875935 -1.57989419 0.78878947 0.80242167 +O 0.13474831 0.12417396 11.40724377 0.13619018 -0.08276110 -1.35433501 +O 2.30423923 0.03194764 6.32546896 -0.05382235 0.05038264 4.91202728 +O 0.12173064 2.64933067 8.68460847 0.34056168 -0.22209522 -2.34403472 +30 +Lattice="6.2145360040367 0.0 -0.040538089322811 0.0 6.8670769928844 0.0 -2.7233513623964 0.0 8.3874940994388" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-175.27730312510175 stress="-0.25902708324168006 -0.02576775947733304 -0.11167401378764846 -0.02576775947733304 -0.12407928226431114 -0.03385900554859419 -0.11167401378764846 -0.03385900554859419 -0.19372655621234602" pbc="T T T" +K 2.72351021 5.06552399 1.21370428 1.75373866 1.33718706 1.33017270 +K 0.38199696 1.87533774 7.17786289 0.00491892 -1.61967652 -0.25413274 +Mn -1.83486304 4.83673639 5.86910847 -0.87225084 2.66031944 2.06306794 +Mn 5.01125199 1.33771987 2.61900268 2.12812135 -1.20077748 -10.25707363 +Mn 0.28428632 -0.32083497 -0.23426173 -4.11514291 12.47030219 0.37516503 +Mn 0.03747974 3.79064570 0.00717539 -3.78795295 -13.50549216 7.73156918 +P 1.24855154 4.95439054 7.05126695 46.49650599 -10.23643841 38.00033052 +P 2.15124639 1.76612435 1.67890454 -14.07729678 1.69257805 -18.57839216 +P -0.50242331 5.15048325 2.92307274 -3.18236287 -3.37483742 -2.53179239 +P 3.80796700 2.14746255 5.47678718 2.22829495 -37.88122246 -31.03290976 +H 1.45104096 5.06176188 4.42646754 2.50571173 -0.36969503 -1.10989329 +H 2.22188371 1.61492315 4.08915437 -0.52792097 0.29540727 1.39042418 +O 5.29045827 6.31283034 1.90350198 -0.06444813 2.14008217 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4.90869332 +O 2.54498830 1.84096859 5.13577504 -15.63916496 -2.53974422 -6.80273268 +O -2.17537354 5.08729465 7.84140775 5.18943313 0.31712254 -5.98899595 +O 5.75414703 1.83137637 0.28536654 0.11006108 -0.14660012 0.51912598 +34 +Lattice="6.9562 0.0 0.0 1.01960370348 7.01226099684 0.0 2.20362762203 0.340234211655 6.86454774509" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-240.0761211329209 stress="0.02529208873028426 0.0041177904601317735 -0.005145907853668586 0.0041177904601317735 -0.001513181394147447 -0.011918440392279123 -0.005145907853668586 -0.011918440392279123 0.011446593743114934" pbc="T T T" +O 4.46927000 2.47803000 2.18251000 0.77067394 -0.44875973 0.14642403 +O 5.74647000 4.94538000 4.39462000 -3.29957029 -0.20614518 1.90082071 +N 6.60206000 2.96323000 1.40071000 0.18238542 -0.77830186 -0.05208203 +N 3.63077000 4.48682000 5.53908000 0.50205259 0.23503077 -0.06188569 +N 1.99625000 3.02460000 1.15359000 -1.25670591 -0.51352826 1.24975019 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0.07202900 0.42508900 0.53233077 0.03598935 0.21768586 +C 8.39246000 0.97481400 5.32104000 -2.36360455 1.16689020 -1.07036168 +C 1.78768000 6.60644000 1.72942000 1.95963848 -1.94433740 1.75554354 +H 2.07914000 0.91901500 6.17869000 0.64329982 -0.62264159 0.24359025 +H 7.05874630 0.13946900 1.13217000 -1.26514257 0.58407600 -0.93245060 +C 1.84290000 1.61912000 4.13272000 -0.85847889 -0.43929659 -0.04383223 +C 8.31252000 5.81711000 2.82287000 0.06556708 0.11936969 0.51300643 +H 2.87533000 1.75429000 3.84737000 0.61565592 0.25931285 0.11890779 +H 7.24580000 5.63887000 3.03935000 0.15254347 0.19370538 -0.04886298 +C 7.80457000 2.00062000 3.22924000 0.34305043 0.54120962 -1.45538922 +C 2.34033000 5.32137000 3.70432000 -0.20984772 -0.21991470 -0.05144845 +C 7.85377000 2.69327000 1.81891000 0.31846827 -0.00188607 1.14903601 +C 2.37692000 4.61945000 5.06789000 -0.66436603 1.14517978 -1.30150788 +C 5.70575000 2.38284000 2.28727000 -0.33464765 1.03171779 0.13311184 +C 4.43544000 4.96984000 4.56449000 4.36674757 -0.64376473 -2.40209014 +24 +Lattice="4.917422 0.0 0.0 0.0 4.917422 0.0 0.0 0.0 34.68902523" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-surfaces split=val energy=-92.26588057597473 pbc="T T F" +Ba 0.00000000 2.45871100 16.85235248 0.00000000 0.00000000 0.04714197 +Ba 2.45871100 0.00000000 22.18902523 0.00000000 0.00000000 -0.95986167 +Mg 0.00000000 2.45871100 20.69487719 0.00000000 0.00000000 0.88209937 +Mg 0.00000000 2.45871100 13.00982777 0.00000000 0.00000000 1.33853956 +Mg 2.45871100 0.00000000 15.35820444 0.00000000 0.00000000 -0.30660936 +Mg 2.45871100 0.00000000 18.34650052 0.00000000 0.00000000 0.01969830 +H 1.20107817 1.20107817 19.52068885 -0.00527285 -0.02007489 -0.01604094 +H 1.20107817 1.20107817 14.18401610 -0.00349050 0.02587165 0.01631120 +H 1.20107817 3.71634383 19.52068885 -0.00527285 0.02007489 -0.01604094 +H 1.20107817 3.71634383 14.18401610 -0.00349050 -0.02587165 0.01631120 +H 3.71634383 1.20107817 19.52068885 0.00527285 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-3.22402612187 0.0 11.0877799656" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-798.3085424918318 stress="0.007951738938772105 -0.0 -0.003386456531510666 -0.0 0.010044977685376278 -0.0 -0.003386456531510666 -0.0 0.01799090054440408" pbc="T T T" +S 0.36922200 1.95955000 10.03940000 -0.26247961 -0.21437075 0.31310327 +S 21.60680000 1.95955000 1.04836000 0.26247961 -0.21437075 -0.31310327 +S 12.96920000 4.80575000 10.03940000 -0.26278580 -0.21422494 0.31315200 +S 9.00675000 4.80575000 1.04837000 0.26278580 -0.21422494 -0.31315200 +Cl 22.14500000 1.09172000 7.17597000 0.36358171 0.16743708 0.27128650 +Cl -0.16905400 1.09173000 3.91181000 -0.36358171 0.16743708 -0.27128650 +Cl 9.54502000 3.93792000 7.17597000 0.36316750 0.16726587 0.27109922 +Cl 12.43090000 3.93792000 3.91182000 -0.36316750 0.16726587 -0.27109922 +N 0.90577700 0.55578400 10.90170000 0.05997842 -0.08342651 0.00909969 +N 21.07020000 0.55578600 0.18607900 -0.05997842 -0.08342651 -0.00909969 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0.05793875 +H 14.77300000 4.07334000 1.85095000 -0.06873176 0.03806973 -0.05795814 +H 7.20293000 4.07334000 9.23683000 0.06873176 0.03806973 0.05795814 +H 2.16059000 5.23758000 1.26232000 -0.06383850 -0.06279087 -0.05950941 +H 19.81540000 5.23758000 9.82546000 0.06383850 -0.06279087 0.05950941 +H 14.76060000 2.39139000 1.26232000 -0.06385032 -0.06291554 -0.05962136 +H 7.21538000 2.39138000 9.82546000 0.06385032 -0.06291554 0.05962136 +C 2.76302000 5.44521000 3.31301000 0.21045128 0.14677259 -0.00723424 +C 19.21290000 5.44521000 7.77477000 -0.21045128 0.14677259 0.00723424 +C 15.36300000 2.59901000 3.31301000 0.21185047 0.14769595 -0.00702107 +C 6.61295000 2.59901000 7.77477000 -0.21185047 0.14769595 0.00702107 +C 2.16976000 4.21851000 3.63876000 0.10074759 0.02273447 0.48926863 +C 19.80620000 4.21851000 7.44902000 -0.10074759 0.02273447 -0.48926863 +C 14.76980000 1.37231000 3.63876000 0.09980179 0.02198801 0.48869586 +C 7.20621000 1.37231000 7.44902000 -0.09980179 0.02198801 -0.48869586 +H 1.67194000 3.64252000 2.85479000 -0.05598306 -0.02829192 -0.06672820 +H 20.30400000 3.64252000 8.23299000 0.05598306 -0.02829192 0.06672820 +H 14.27190000 0.79632000 2.85479000 -0.05552946 -0.02794463 -0.06622280 +H 7.70403000 0.79631800 8.23299000 0.05552946 -0.02794463 0.06622280 +C 2.18302000 3.73660000 4.95743000 0.21340051 0.69035515 -0.12450717 +C 19.79300000 3.73659000 6.13035000 -0.21340051 0.69035515 0.12450717 +C 14.78300000 0.89039800 4.95743000 0.21239099 0.68933311 -0.12460892 +C 7.19295000 0.89039500 6.13035000 -0.21239099 0.68933311 0.12460892 +H 1.67052000 2.80685000 5.19794000 0.01244876 -0.16415842 0.04075611 +H 20.30540000 2.80685000 5.88984000 -0.01244876 -0.16415842 -0.04075611 +H 14.27050000 5.65305190 5.19794000 0.01294254 -0.16354259 0.04057138 +H 7.70545000 5.65304990 5.88984000 -0.01294254 -0.16354259 -0.04057138 +C 2.80843000 4.48879000 5.96222000 -0.17785703 0.05147932 -0.44328810 +C 19.16750000 4.48878000 5.12556000 0.17785703 0.05147932 0.44328810 +C 15.40840000 1.64259000 5.96222000 -0.17750788 0.05150824 -0.44278596 +C 6.56754000 1.64259000 5.12556000 0.17750788 0.05150824 0.44278596 +H 2.79763000 4.15059000 6.99747000 -0.03130904 -0.04505717 0.14104793 +H 19.17830000 4.15058000 4.09031000 0.03130904 -0.04505717 -0.14104793 +H 15.39760000 1.30439000 6.99747000 -0.03134999 -0.04499655 0.14101002 +H 6.57833000 1.30438000 4.09031000 0.03134999 -0.04499655 -0.14101002 +C 3.42184000 0.01197340 5.64263000 -0.16379718 -0.11937341 -0.41341738 +C 18.55410000 0.01196970 5.44515000 0.16379718 -0.11937341 0.41341738 +C 16.02180000 2.85817000 5.64263000 -0.16287475 -0.11850408 -0.41319461 +C 5.95413000 2.85817000 5.44515000 0.16287475 -0.11850408 0.41319461 +H 3.90420000 0.60423600 6.42063000 0.09641938 0.06687098 0.10220293 +H 18.07180000 0.60423100 4.66715000 -0.09641938 0.06687098 -0.10220293 +H 16.50420000 3.45044000 6.42062000 0.09601469 0.06649087 0.10189985 +H 5.47176000 3.45043000 4.66716000 -0.09601469 0.06649087 -0.10189985 +C 3.40900000 0.49105900 4.32642000 -0.27055542 -0.66977091 0.09463040 +C 18.56700000 0.49105600 6.76136000 0.27055542 -0.66977091 -0.09463040 +C 16.00900000 3.33726000 4.32642000 -0.27147672 -0.67041153 0.09438623 +C 5.96697000 3.33726000 6.76136000 0.27147672 -0.67041153 -0.09438623 +H 3.91456000 1.42806000 4.09459000 -0.03549480 0.18885672 -0.03193208 +H 18.06140000 1.42805000 6.99319000 0.03549480 0.18885672 0.03193208 +H 16.51460000 4.27426000 4.09459000 -0.03544198 0.18884629 -0.03192396 +H 5.46141000 4.27425000 6.99319000 0.03544198 0.18884629 0.03192396 +C -1.14270000 1.02966000 9.16718000 -0.19084068 -0.48990980 0.07788862 +C 23.11870000 1.02967000 1.92060000 0.19084068 -0.48990980 -0.07788862 +C 11.45730000 3.87587000 9.16718000 -0.19086269 -0.48993726 0.07793620 +C 10.51870000 3.87586000 1.92060000 0.19086269 -0.48993726 -0.07793620 +C -1.78667000 1.93147000 8.07905000 0.13411966 0.45018002 -0.02194344 +C 23.76260000 1.93147000 3.00874000 -0.13411966 0.45018002 0.02194344 +C 10.81330000 4.77767000 8.07905000 0.13458472 0.45023676 -0.02183215 +C 11.16260000 4.77767000 3.00874000 -0.13458472 0.45023676 0.02183215 +H 4.60137000 1.35216000 1.72168000 -0.01807552 -0.09381682 -0.04431172 +H 17.37460000 1.35216000 9.36610000 0.01807552 -0.09381682 0.04431172 +H 17.20140000 4.19836000 1.72168000 -0.01808194 -0.09385257 -0.04436748 +H 4.77460000 4.19836000 9.36610000 0.01808194 -0.09385257 0.04436748 +32 +Lattice="-5.5645713304776 5.5645713304776 4.7418596909736 5.5645713304776 -5.5645713304776 4.7418596909736 5.5645713304776 5.5645713304776 -4.7418596909736" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-162.5913286647119 stress="-0.25611041406401386 0.04391797762223892 0.023048301671453983 0.04391797762223892 -0.11658187907918935 -0.002924608865953316 0.023048301671453983 -0.002924608865953316 -0.09736334558434151" pbc="T T T" +Sr 6.06523013 2.66059580 6.86184947 4.02231856 2.14805476 4.65418142 +Sr 6.51564768 2.94482982 1.99785960 -0.22525712 -0.62720173 0.28192168 +Sr 8.72479965 5.93526940 7.16627272 -8.85091121 4.65055162 1.72096070 +Sr 8.40594395 6.66761776 2.48625806 -0.31980557 0.00230522 -1.61042975 +Sr 10.01301457 2.81841646 2.64927750 2.68695421 0.27234262 -1.05230582 +Sr 9.76494046 2.70940791 6.46628393 13.31146187 -9.83435969 2.34736393 +Sr 8.41221857 10.17110839 2.53461784 -0.08288476 0.18980834 -0.91499474 +Sr 8.29069106 10.14204349 6.93567230 0.14373958 -1.46479661 0.67642558 +Si 7.55954221 4.76281076 4.75137069 2.92960180 -41.05873785 2.46470731 +Si 6.36034019 7.27603566 4.65716229 86.34116042 0.45305976 -10.82966324 +Si 8.74608566 1.19988757 -0.01966331 8.16418822 -7.72484400 -8.91867989 +Si 10.30488503 8.69616783 0.03865069 -6.75668089 6.92526958 -6.69002558 +Cl 8.63973291 1.30368869 4.46522595 -1.32325446 -0.86078044 0.35876521 +Cl 4.59914146 2.95216342 -0.03100461 -0.30965134 -0.40599926 -0.34168882 +Cl 8.55820787 4.31907526 0.15765854 -0.07007238 -0.03574046 0.19706792 +Cl 1.34616942 2.66712116 4.73631359 -1.07029386 0.26383099 0.20510008 +Cl 0.03637334 0.12979040 3.01935803 0.35513771 -0.84649671 -0.67614144 +Cl 0.25932149 -0.11120734 7.04885984 -0.86066406 1.28176077 -0.37149347 +Cl 0.12271921 5.87241139 2.47209340 -0.99793876 -3.28937939 0.44841098 +Cl 5.27082165 -0.03926856 2.54767799 8.94526612 -1.44374387 0.18603155 +O 2.89214683 9.36838574 1.60651455 -13.23456490 11.20613957 -4.62463418 +O 8.19075182 4.23893286 3.43323531 1.78927886 -0.95644152 -1.01351895 +O 1.34827853 2.78972753 1.43522959 0.40761909 -1.94488628 -1.45951393 +O 7.05138873 8.51847150 3.35237452 -0.50924881 -3.88353442 1.55845016 +O 8.49019150 1.44607390 1.32495295 -4.26473024 3.23597615 12.76671120 +O 2.77694392 6.88266290 3.27980241 -1.48733609 1.54244324 -3.36200785 +O 9.62527932 8.16000878 1.14037444 -4.91104398 -5.80313262 11.08790220 +O 4.13395861 2.99023656 3.48518423 -2.00235669 -3.97672800 -10.49905705 +O 6.04370219 3.70625210 4.83360306 13.26100883 4.98951608 0.49772346 +O 1.83366679 0.43695506 -0.03287752 -4.50078226 35.37772614 0.67461772 +O 10.84525696 1.84705234 0.08283909 -89.12241897 7.53972155 11.41074686 +O 3.77629325 4.82342068 4.82066502 -1.45783893 4.07829646 0.82706676 +10 +Lattice="6.293961256167 3.2835099978362 0.34210008295515 -6.293961256167 3.2835099978362 -0.34210008295515 -1.5767989109311 -1.8628966477664e-17 6.4949394680494" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-39.41093791651838 stress="0.0034069389515298688 9.589565923330964e-20 -0.00017510750777663408 9.589565923330964e-20 0.003758315397276151 -4.5886677767321e-20 -0.00017510750777663408 -4.5886677767321e-20 0.001176839102664242" pbc="T T T" +K 7.57442569 5.21117387 1.46147103 -0.03651012 0.00176381 -0.02894685 +K 6.78602623 1.35584612 4.70894077 -0.03651012 -0.00176381 -0.02894685 +K 4.22509737 5.21117387 2.47019887 0.03651012 0.00176381 0.02894685 +K 3.43669791 1.35584612 5.71766860 0.03651012 -0.00176381 0.02894685 +Se 6.63518256 4.68850421 4.73424044 -0.16357776 -0.05956829 0.07369579 +Se 5.84678310 1.87851578 7.98171017 -0.16357776 0.05956829 0.07369579 +Se 5.16434050 4.68850421 -0.80257054 0.16357776 -0.05956829 -0.07369579 +Se 4.37594104 1.87851578 2.44489920 0.16357776 0.05956829 -0.07369579 +N 5.89976153 0.90540412 1.96583495 -0.00000000 0.08001110 -0.00000000 +N 5.11136207 5.66161587 5.21330468 0.00000000 -0.08001110 0.00000000 +3 +Lattice="0.0 3.5457918831016 3.5457918831016 3.5457918831016 0.0 3.5457918831016 3.5457918831016 3.5457918831016 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-11.200648520650248 stress="5.1256245425085553e-05 3.211910853242478e-20 3.1069807675526195e-20 3.211910853242478e-20 5.1256245425085553e-05 3.1069807675526195e-20 3.1069807675526195e-20 3.1069807675526195e-20 5.1256245425085553e-05" pbc="T T T" +Ca 1.77289594 1.77289594 5.31868782 -0.00000000 -0.00000000 0.00000000 +Ca 1.77289594 5.31868782 5.31868782 0.00000000 0.00000000 -0.00000000 +Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +20 +Lattice="3.4880061430541 -5.8684246721495 0.0 3.4880061430541 5.8684246721495 0.0 0.0 0.0 11.679636292449" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-67.21311931809032 stress="2.369518063813234e-05 2.2541489989874635e-21 -0.0 2.2541489989874635e-21 5.149959490990884e-05 -0.0 -0.0 -0.0 7.202850953970132e-05" pbc="T T T" +Rb 3.48800614 9.65471257 8.75972722 0.00000000 -0.00253010 0.00000000 +Rb 3.48800614 2.08213677 2.91990907 -0.00000000 0.00253010 0.00000000 +Rb 0.09006376 0.00000000 5.83981815 0.00075707 -0.00000000 0.00000000 +Rb 6.88594853 0.00000000 0.00000000 -0.00075707 0.00000000 0.00000000 +Cu 3.58298171 1.84027957 7.22924841 0.00660599 0.00482902 0.00546928 +Cu 3.39303058 9.89656978 1.38943026 -0.00660599 -0.00482902 0.00546928 +Cu 3.39303058 1.84027957 10.29020603 -0.00660599 0.00482902 -0.00546928 +Cu 3.58298171 9.89656978 4.45038788 0.00660599 -0.00482902 -0.00546928 +Cl 3.48800614 3.61184599 8.75972722 0.00000000 -0.01900196 0.00000000 +Cl 3.48800614 8.12500335 2.91990907 -0.00000000 0.01900196 0.00000000 +Cl 4.96620275 8.96998513 0.12670681 0.00094026 -0.00111501 -0.00175853 +Cl 2.00980954 2.76686422 5.96652496 -0.00094026 0.00111501 -0.00175853 +Cl 2.00980954 8.96998513 5.71311134 -0.00094026 -0.00111501 0.00175853 +Cl 4.96620275 2.76686422 11.55292948 0.00094026 0.00111501 0.00175853 +Cl 1.76786784 0.86142947 9.09962174 0.00777455 0.00537599 -0.00050131 +Cl 5.20814445 10.87541987 3.25980359 -0.00777455 -0.00537599 -0.00050131 +Cl 5.20814445 0.86142947 8.41983270 -0.00777455 0.00537599 0.00050131 +Cl 1.76786784 10.87541987 2.58001456 0.00777455 -0.00537599 0.00050131 +Cl 3.54056994 0.00000000 5.83981815 -0.00426989 -0.00000000 0.00000000 +Cl 3.43544234 0.00000000 0.00000000 0.00426989 0.00000000 0.00000000 +15 +Lattice="4.8428393065707 3.5547397524755e-16 -1.5191822064723e-26 -2.4214196533354 4.1940218660002 4.6146443469886e-41 4.5602093609698e-31 2.6328381021255e-31 5.8446954908824" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-125.47621067913678 stress="-0.002454057774292251 -6.221677903552096e-19 -0.0 -6.221677903552096e-19 -0.002454057774247098 -0.0 -0.0 -0.0 -0.0030183197736043505" pbc="T T T" +Ir 1.54874790 0.00000000 1.94823183 -0.00140774 0.00000000 0.00000000 +Ir 1.64704571 2.85276684 0.00000000 0.00070387 0.00121914 0.00000000 +Ir -0.77437395 1.34125502 3.89646366 0.00070387 -0.00121914 0.00000000 +C 0.73663161 0.00000000 4.87057958 -0.00732206 0.00000000 0.00000000 +C 2.05310385 3.55608018 2.92234775 0.00366103 0.00634109 0.00000000 +C -0.36831580 0.63794168 0.97411592 0.00366103 -0.00634109 0.00000000 +C 2.81091705 0.00000000 4.87057958 -0.00454592 0.00000000 0.00000000 +C 1.01596113 1.75969629 2.92234775 0.00227296 0.00393689 0.00000000 +C -1.40545853 2.43432558 0.97411592 0.00227296 -0.00393689 0.00000000 +C -0.65555143 3.52989172 4.01684589 0.00471498 0.00246406 -0.00344357 +C 0.96333196 2.99680020 2.06861406 -0.00022355 -0.00531532 -0.00344357 +C -0.30778053 1.86135181 5.96507772 -0.00449143 0.00285126 -0.00344357 +C 2.11363912 2.33267005 3.77608143 -0.00449143 -0.00285126 0.00344357 +C 3.38475162 1.19722166 1.82784960 -0.00022355 0.00531532 0.00344357 +C 1.76586822 0.66413015 -0.12038223 0.00471498 -0.00246406 0.00344357 +9 +Lattice="6.2871889720191 1.6622858796343 -0.033208996054846 -6.2871889720191 1.6622858796343 0.033208996054846 -4.7237165553529 0.0 9.2630761294117" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-53.94904394891637 stress="-0.0009823157492533697 2.112569328064208e-19 4.4453215050937855e-05 2.112569328064208e-19 -0.000987437658461362 7.689239277717535e-20 4.4453215050937855e-05 7.689239277717535e-20 -0.0005739315080955182" pbc="T T T" +Nb 0.70274694 0.00000000 6.59558916 -0.00722582 0.00000000 0.00113085 +Nb 7.14791445 0.00000000 2.60106898 0.00722582 -0.00000000 -0.00113085 +Pd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.93941263 0.00000000 6.99942560 -0.00317233 0.00000000 -0.00115447 +Se -1.08875124 0.00000000 2.19723254 0.00317233 -0.00000000 0.00115447 +Se -0.60226165 1.66228588 8.08851120 0.00874336 -0.00000000 0.00081135 +Se 8.45292304 1.66228588 1.10814693 -0.00874336 0.00000000 -0.00081135 +Se -0.52150840 1.66228588 4.97685446 0.00218868 -0.00000000 -0.01005570 +Se 8.37216979 1.66228588 4.21980368 -0.00218868 0.00000000 0.01005570 +40 +Lattice="5.2907076253747 0.0 0.00076245079666738 0.0 8.6609958847433 0.0 -2.3495459236303 0.0 8.9779764842578" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-217.95824926105342 stress="-0.3764269703880431 0.1896358780636633 0.03671185010777882 0.1896358780636633 -0.3987451544997648 0.07977576452649163 0.03671185010777882 0.07977576452649163 -0.3669255280913044" pbc="T T T" +Na 1.12084492 4.62497598 5.98726610 -16.65131098 2.95198588 5.33848740 +Na 2.09496221 4.18198441 1.98779108 -0.51837405 -2.17917972 0.17136468 +Na -1.81596262 8.13572388 6.79374493 0.77597841 1.06605361 -1.00740276 +Na -0.07106222 0.17590466 1.98931117 -3.59622443 1.81217588 1.73157711 +Mg 0.76856080 1.50624076 6.82731330 -0.41162931 -1.99820152 -1.69272432 +Mg 2.10439830 7.23307669 2.05378496 0.63855938 0.00552619 2.84923933 +Si -1.87577247 3.08594255 6.76622220 1.21417975 -0.21485817 0.26901265 +Si -0.52225667 5.93571601 2.13538463 -2.03405723 -2.34388108 1.11805493 +Si 3.16110090 4.85449863 4.24350912 6.71910813 -35.86781147 32.70584185 +Si 4.03975204 2.92953920 0.23456731 2.70038587 -2.45443858 20.55112651 +Si -1.78080869 5.74254871 8.76279684 41.88866777 -22.11205527 5.72441318 +Si 0.12978640 2.94350608 4.12829842 -23.21046883 5.28879672 -13.70899294 +Si 1.72638136 7.10888172 8.52805622 -34.12833513 25.49014651 7.52439772 +Si 2.49793671 1.19194156 3.91273812 -13.23375591 56.50878238 27.74106225 +Si 0.19219109 6.63623667 4.77109479 -15.95224104 2.73081987 1.99514792 +Si 1.63587518 1.33525505 0.52217174 -1.45753663 0.23236270 -7.23799692 +O 2.63313243 6.30944841 8.17021770 -13.32409586 3.38676910 -32.79012611 +O 4.16807404 2.15205886 3.34805392 -3.42350528 1.05660180 -0.35065571 +O -0.99100807 6.35449319 5.93976166 0.73659782 -1.74743957 -5.28931107 +O 0.47428502 2.14651358 1.03133954 -7.24825601 4.21180766 1.37640949 +O 2.59192951 4.37326945 5.67786040 16.98576370 -5.34804947 -2.91437427 +O 3.91451008 4.39422719 0.98448252 1.27765030 2.47181944 1.85413889 +O -1.41035810 4.50309301 7.95641123 2.13167570 -7.03619954 -3.62014081 +O 0.50721609 4.30961686 3.87553825 1.64680043 14.61788372 -4.69526445 +O 3.75059028 6.97022755 1.17725626 3.01539970 -1.51865528 1.98058709 +O 3.18901870 1.69268844 5.76482716 -4.36175049 0.40295102 -1.02858142 +O 0.17675864 7.19679871 3.32437617 -1.15268680 -1.67951031 -7.44646185 +O -1.04140098 1.50478391 7.75824338 1.84199067 1.69435007 1.51268035 +O 2.02310025 3.31661950 7.97587059 3.30644661 1.82738732 -21.84083277 +O 3.02551964 5.79924070 3.50300288 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Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-245.646462059427 stress="-0.1741227600534424 -0.007562452586743457 -0.0181911633595805 -0.007562452586743457 -0.372228420100122 0.004251457024927284 -0.0181911633595805 0.004251457024927284 -0.2618700163269661" pbc="T T T" +Ca 3.97862223 3.06416220 -0.03525388 3.17593891 -5.02127785 -0.15581604 +Ca -0.31162898 7.07291250 4.26176402 2.17951375 -1.52707095 1.18930974 +Ca 1.29796501 6.31886999 -0.40024239 0.64684128 -8.44664121 4.08636122 +Ca 2.49464050 1.53254497 4.79165521 4.25359386 1.98995995 -1.07067660 +Al -0.79266472 0.90631289 2.87148189 27.10834298 35.28276544 -23.90163525 +Al 1.22453769 5.53070296 7.05517807 -0.22583423 -7.53999088 -0.25850195 +Al 0.59061441 0.70153577 6.02427596 -7.55678971 8.83756933 6.36031188 +Al 1.87554948 3.32411015 1.64495193 -5.48258700 42.13940403 20.98161225 +Al 3.66750355 8.20545898 0.11228037 1.67493019 -0.83819924 -0.52387205 +Al 0.08160264 3.22559224 4.81338557 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3.34031000 6.05773000 9.45266000 0.25729932 -0.31310809 0.61232633 +O 11.03300000 10.61460000 5.35290000 0.31651205 0.28313029 -0.38147210 +O 10.20030000 5.24996000 10.62940000 -0.31651205 0.28313029 0.38147210 +O 3.12256000 0.11468900 5.30199000 -0.31651205 -0.28313029 0.38147210 +O 3.95522000 5.47934000 0.02545520 0.31651205 -0.28313029 -0.38147210 +C 11.53930000 1.24012000 5.51903000 0.26105742 -0.67617418 -0.12013724 +C 9.69408000 6.60477000 10.46330000 -0.26105742 -0.67617418 0.12013724 +C 2.61630000 9.48918000 5.13586000 -0.26105742 0.67617418 0.12013724 +C 4.46148000 4.12453000 0.19158100 0.26105742 0.67617418 -0.12013724 +C 13.05500000 1.22255000 5.58033000 -0.25338404 -0.34235274 -0.61551542 +C 8.17838000 6.58719000 10.40200000 0.25338404 -0.34235274 0.61551542 +C 1.10060000 9.50676000 5.07456000 0.25338404 0.34235274 0.61551542 +C 5.97718000 4.14211000 0.25288100 -0.25338404 0.34235274 -0.61551542 +H 13.43590000 9.38149000 4.98425000 0.02772748 -0.05950085 0.07691417 +H 8.93373000 4.01684000 0.34320700 -0.02772748 -0.05950085 -0.07691417 +H 0.71971100 1.34781000 5.67066000 -0.02772748 0.05950085 -0.07691417 +H 5.22184000 6.71246000 10.31170000 0.02772748 0.05950085 0.07691417 +H 13.49510000 9.66406000 3.21002000 0.04223447 -0.04466001 -0.09899813 +H 8.87449000 4.29941000 2.11743000 -0.04223447 -0.04466001 0.09899813 +H 0.66047900 1.06524000 7.44488000 -0.04223447 0.04466001 0.09899813 +H 5.28107000 6.42989000 8.53745000 0.04223447 0.04466001 -0.09899813 +H 11.18720000 10.62810000 3.27204000 -0.05176273 0.06344057 -0.07909012 +H 11.18240000 5.26346000 2.05541000 0.05176273 0.06344057 0.07909012 +H 2.96834000 0.10118600 7.38286000 0.05176273 -0.06344057 0.07909012 +H 2.97320000 5.46584000 8.59948000 -0.05176273 -0.06344057 -0.07909012 +H 11.15190000 9.01782000 4.06226000 -0.03006505 -0.08864982 -0.01020004 +H 11.21770000 3.65317000 1.26518000 0.03006505 -0.08864982 0.01020004 +H 3.00367000 1.71148000 6.59263000 0.03006505 0.08864982 0.01020004 +H 2.93788000 7.07613000 9.38970000 -0.03006505 0.08864982 -0.01020004 +H 11.11380000 1.63373000 6.44966000 -0.03859071 0.06261908 0.09757013 +H 10.11960000 6.99837000 9.53267000 0.03859071 0.06261908 -0.09757013 +H 3.04180000 9.09558000 4.20523000 0.03859071 -0.06261908 -0.09757013 +H 4.03599000 3.73093000 1.12222000 -0.03859071 -0.06261908 0.09757013 +H 11.19670000 1.85956000 4.67460000 -0.03977508 0.05552060 -0.09190382 +H 11.17290000 7.22421000 0.65284100 0.03977508 0.05552060 0.09190382 +H 2.95887000 8.86974000 5.98029000 0.03977508 -0.05552060 0.09190382 +H 2.98268000 3.50509000 10.00200000 -0.03977508 -0.05552060 -0.09190382 +H 13.41120000 0.63595800 6.44171000 0.04108542 -0.05457184 0.08976841 +H 7.82213000 6.00060000 9.54063000 -0.04108542 -0.05457184 -0.08976841 +H 0.74434800 10.09330000 4.21318000 -0.04108542 0.05457184 -0.08976841 +H 6.33344000 4.72870000 1.11426000 0.04108542 0.05457184 0.08976841 +H 13.45180000 2.24341000 5.63396000 0.04134293 0.11800112 0.01039041 +H 7.78154000 7.60806000 10.34840000 -0.04134293 0.11800112 -0.01039041 +H 0.70376100 8.48589000 5.02093000 -0.04134293 -0.11800112 -0.01039041 +H 6.37402000 3.12124000 0.30651300 0.04134293 -0.11800112 0.01039041 +O 1.24310000 10.62320000 10.44780000 0.32597380 0.35564293 0.26947451 +O 4.69845000 5.25853000 5.53457000 -0.32597380 0.35564293 -0.26947451 +O 12.91250000 0.10612300 0.20712000 -0.32597380 -0.35564293 -0.26947451 +O 9.45712000 5.47078000 5.12032000 0.32597380 -0.35564293 0.26947451 +C 2.65201000 0.15774800 10.17600000 -0.44342311 -0.07551331 0.59045613 +C 3.28954000 5.52239000 5.80630000 0.44342311 -0.07551331 -0.59045613 +C 11.50360000 10.57160000 0.47885300 0.44342311 0.07551331 -0.59045613 +C 10.86600000 5.20691000 4.84859000 -0.44342311 0.07551331 0.59045613 +C 4.57989000 0.25454300 0.81686700 -0.59405191 0.44155240 0.03369913 +C 2.49789000 5.61919000 4.51058000 0.59405191 0.44155240 -0.03369913 +C 9.57567000 10.47480000 9.83802000 0.59405191 -0.44155240 -0.03369913 +C 11.65770000 5.11011000 6.14431000 -0.59405191 -0.44155240 0.03369913 +O 4.04094000 1.28552000 1.67245000 -0.36198404 -0.50132720 -0.25925337 +O 3.03685000 6.65017000 3.65499000 0.36198404 -0.50132720 0.25925337 +O 10.11460000 9.44378000 8.98244000 0.36198404 0.50132720 0.25925337 +O 11.11870000 4.07913000 6.99989000 -0.36198404 0.50132720 -0.25925337 +C 2.64684000 1.01502000 1.95333000 0.45377788 0.06515214 -0.57926065 +C 4.43094000 6.37966000 3.37411000 -0.45377788 0.06515214 0.57926065 +C 11.50870000 9.71428000 8.70156000 -0.45377788 -0.06515214 0.57926065 +C 9.72462000 4.34964000 7.28077000 0.45377788 -0.06515214 -0.57926065 +C 1.83197000 0.92716000 0.67236000 0.58053707 -0.45307686 -0.00447157 +C 5.24581000 6.29181000 4.65509000 -0.58053707 -0.45307686 0.00447157 +C 12.32360000 9.80214000 9.98253000 -0.58053707 0.45307686 0.00447157 +C 8.90975000 4.43749000 5.99979000 0.58053707 0.45307686 -0.00447157 +H 2.72546000 1.09876000 9.61037000 0.01215342 0.09837991 -0.06095166 +H 3.21609000 6.46340000 6.37196000 -0.01215342 0.09837991 0.06095166 +H 11.43010000 9.63055000 1.04452000 -0.01215342 -0.09837991 0.06095166 +H 10.93950000 4.26590000 4.28293000 0.01215342 -0.09837991 -0.06095166 +H 3.01344000 10.05670000 9.55454000 0.03936555 -0.08227318 -0.05745044 +H 2.92811000 4.69205000 6.42780000 -0.03936555 -0.08227318 0.05745044 +H 11.14210000 0.67260200 1.10035000 -0.03936555 0.08227318 0.05745044 +H 11.22750000 6.03725000 4.22709000 0.03936555 0.08227318 -0.05745044 +H 5.62117000 0.52556200 0.59826700 0.10992974 0.02277941 -0.03046523 +H 1.45661000 5.89021000 4.72918000 -0.10992974 0.02277941 0.03046523 +H 8.53439000 10.20370000 10.05660000 -0.10992974 -0.02277941 0.03046523 +H 12.69900000 4.83909000 5.92571000 0.10992974 -0.02277941 -0.03046523 +H 4.55666000 10.01360000 1.35006000 -0.00159435 -0.07443465 0.04152380 +H 2.52113000 4.64890000 3.97739000 0.00159435 -0.07443465 -0.04152380 +H 9.59890000 0.71575200 9.30483000 0.00159435 0.07443465 -0.04152380 +H 11.63440000 6.08041000 6.67749000 -0.00159435 0.07443465 0.04152380 +H 2.56320000 0.06831100 2.51824000 -0.00480922 -0.07641080 0.04826138 +H 4.51459000 5.43296000 2.80921000 0.00480922 -0.07641080 -0.04826138 +H 11.59240000 10.66100000 8.13665000 0.00480922 0.07641080 -0.04826138 +H 9.64097000 5.29634000 7.84568000 -0.00480922 0.07641080 0.04826138 +H 2.27746000 1.84012000 2.57389000 -0.03908302 0.07344280 0.05851773 +H 4.80033000 7.20477000 2.75355000 0.03908302 0.07344280 -0.05851773 +H 11.87810000 8.88917000 8.08100000 0.03908302 -0.07344280 -0.05851773 +H 9.35523000 3.52453000 7.90133000 -0.03908302 -0.07344280 0.05851773 +H 1.84587000 1.88356000 0.12841100 -0.00487658 0.09189161 -0.05858605 +H 5.23192000 7.24820000 5.19904000 0.00487658 0.09189161 0.05858605 +H 12.30970000 8.84574000 10.52650000 0.00487658 -0.09189161 0.05858605 +H 8.92365000 3.48110000 5.45584000 -0.00487658 -0.09189161 -0.05858605 +H 0.79922000 0.63144900 0.88853800 -0.10739091 -0.02586996 0.02124243 +H 6.27856000 5.99610000 4.43891000 0.10739091 -0.02586996 -0.02124243 +H 13.35630000 10.09790000 9.76635000 0.10739091 0.02586996 -0.02124243 +H 7.87700000 4.73320000 6.21597000 -0.10739091 0.02586996 0.02124243 +19 +Lattice="2.5972783557475 4.4859728541921 0.0099893625563371 -2.5972783557475 4.4859728541921 -0.0099893625563371 -1.9710300312848 0.0 9.8592979285056" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-144.327694724936 stress="-0.0014709563646647748 -6.878884176557124e-20 4.7371510726217236e-05 -6.878884176557124e-20 -0.0012995550610929464 -2.7132253319761776e-20 4.7371510726217236e-05 -2.7132253319761776e-20 -0.0020704624597580944" pbc="T T T" +Al 2.59727836 1.46132599 0.00998936 -0.00000000 0.00126906 0.00000000 +Al 2.59727836 7.51061972 0.00998936 0.00000000 -0.00126906 -0.00000000 +K 1.61176334 0.00000000 4.93963833 0.00000000 0.00000000 0.00000000 +Si 1.64567020 2.95471479 2.63671401 0.00273962 -0.00118688 0.01835250 +Si 1.64567020 6.01723092 2.63671401 0.00273962 0.00118688 0.01835250 +Si 1.57785648 2.95471479 7.24256264 -0.00273962 -0.00118688 -0.01835250 +Si 1.57785648 6.01723092 7.24256264 -0.00273962 0.00118688 -0.01835250 +O 1.63743171 2.73956116 1.04944596 -0.00483162 0.00046364 -0.01225476 +O 1.63743171 6.23238455 1.04944596 -0.00483162 -0.00046364 -0.01225476 +O 1.58609497 2.73956116 8.82983069 0.00483162 0.00046364 0.01225476 +O 1.58609497 6.23238455 8.82983069 0.00483162 -0.00046364 0.01225476 +O 4.44523707 0.00000000 3.19155579 -0.00317482 -0.00000000 -0.00516844 +O -1.22171039 0.00000000 6.68772086 0.00317482 0.00000000 0.00516844 +O 2.86623062 2.10088445 3.34666175 0.00216079 0.00193568 -0.00538732 +O 2.86623062 6.87106126 3.34666175 0.00216079 -0.00193568 -0.00538732 +O 0.35729606 2.10088445 6.53261491 -0.00216079 0.00193568 0.00538732 +O 0.35729606 6.87106126 6.53261491 -0.00216079 -0.00193568 0.00538732 +O 2.12659835 0.00000000 1.00592098 0.00221118 -0.00000000 0.01030727 +O 1.09692833 0.00000000 8.87335567 -0.00221118 0.00000000 -0.01030727 +46 +Lattice="6.7419933686312 0.0 0.01660742912741 0.0 11.64292526961 0.0 -3.2690187165113 0.0 6.974015862217" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-315.86666106615303 stress="2.2065957328419266e-05 -0.0 -1.0851013196772913e-05 -0.0 8.513070969944443e-05 -0.0 -1.0851013196772913e-05 -0.0 5.011531336661248e-05" pbc="T T T" +Na 4.80571074 3.21400432 3.40680456 0.00000653 0.00013705 -0.00084988 +Na -1.33273609 9.03546695 3.58381873 -0.00000653 0.00013705 0.00084988 +Na 2.94301015 4.32575858 6.70719509 -0.00081755 -0.00157262 0.00102099 +Na 0.52996450 10.14722122 0.28342820 0.00081755 -0.00157262 -0.00102099 +Na 3.27969740 0.09976359 1.94401394 -0.00011807 -0.00020134 -0.00046625 +Na 0.19327726 5.92122623 5.04660935 0.00011807 -0.00020134 0.00046625 +Na 1.51886486 3.23368005 3.63437600 -0.00026344 0.00110658 0.00036251 +Na 1.95410979 9.05514268 3.35624730 0.00026344 0.00110658 -0.00036251 +Na 0.00814157 -0.01729974 5.10671392 0.00094195 0.00062868 0.00052754 +Na 3.46483308 5.80416290 1.88390937 -0.00094195 0.00062868 -0.00052754 +B -1.85767378 6.91043524 6.97988961 -0.00142359 0.00116670 0.00020512 +B 5.33064843 1.08897260 0.01073369 0.00142359 0.00116670 -0.00020512 +B -2.34163243 1.66712426 6.92465120 -0.00083545 0.00162810 -0.00027148 +B 5.81460708 7.48858689 0.06597210 0.00083545 0.00162810 0.00027148 +P 3.44887144 6.36068652 4.75020740 -0.00000723 -0.00091063 -0.00434599 +P 0.02410321 0.53922388 2.24041589 0.00000723 -0.00091063 0.00434599 +P 3.43109507 0.34180690 4.84090541 -0.00015865 -0.00141419 -0.00442027 +P 0.04187958 6.16326953 2.14971788 0.00015865 -0.00141419 0.00442027 +P 0.12348638 8.82957587 6.92830728 -0.00364668 0.00462702 -0.00118655 +P 3.34948827 3.00811324 0.06231601 0.00364668 0.00462702 0.00118655 +O 3.03719367 2.12492334 6.90281754 -0.00009125 -0.00484504 -0.00022533 +O 0.43578098 7.94638598 0.08780575 0.00009125 -0.00484504 0.00022533 +O 5.51999634 0.30670667 1.28427003 0.00402488 0.00158753 -0.00001216 +O -2.04702168 6.12816930 5.70635326 -0.00402488 0.00158753 0.00001216 +O 3.70938836 10.67659364 4.12046863 -0.00038536 0.00742889 0.00370918 +O -0.23641371 4.85513100 2.87015466 0.00038536 0.00742889 -0.00370918 +O 3.70091228 7.43408825 3.71213464 -0.00166997 -0.00431808 0.00768223 +O -0.22793763 1.61262562 3.27848865 0.00166997 -0.00431808 -0.00768223 +O 3.09898580 4.99360122 4.17533916 0.00302160 0.00714645 0.00197360 +O 0.37398885 10.81506385 2.81528414 -0.00302160 0.00714645 -0.00197360 +O 3.17996595 1.52320790 3.92170019 0.00161332 -0.00719458 0.00440739 +O 0.29300870 7.34467054 3.06892311 -0.00161332 -0.00719458 -0.00440739 +O 2.26527107 6.78761038 5.74233215 0.00454197 -0.00071197 -0.00032087 +O 1.20770358 0.96614774 1.24829114 -0.00454197 -0.00071197 0.00032087 +O 2.21600065 0.10571090 5.85537283 0.00259217 0.00334378 -0.00127679 +O 1.25697401 5.92717354 1.13525046 -0.00259217 0.00334378 0.00127679 +O 3.53827388 3.53066007 1.47200885 -0.00029075 -0.00261449 -0.00895201 +O -0.06529923 9.35212271 5.51861444 0.00029075 -0.00261449 0.00895201 +O 0.65517332 1.50909818 6.94104126 0.00053818 0.00232369 -0.00065498 +O 2.81780133 7.33056081 0.04958204 -0.00053818 0.00232369 0.00065498 +O 0.69757868 3.86140719 5.94082122 -0.00368359 -0.00545169 0.00586905 +O 2.77539598 9.68286982 1.04980207 0.00368359 -0.00545169 -0.00586905 +O -1.45935206 2.79991686 6.70563719 0.00421028 -0.00307710 0.00196270 +O 4.93232671 8.62137949 0.28498610 -0.00421028 -0.00307710 -0.00196270 +O -2.10792550 0.61945090 5.85024215 -0.00607275 0.00118725 -0.00043088 +O 5.58090015 6.44091354 1.14038114 0.00607275 0.00118725 0.00043088 +8 +Lattice="2.0375806015527 -4.9936506068672 0.0 2.0375806015527 4.9936506068672 0.0 0.0 0.0 6.5617303058246" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-38.21852522599511 stress="-0.03188365823302053 -0.025134010689089426 -0.028431201703317175 -0.025134010689089426 -0.061404842827670336 0.0011128358172778025 -0.028431201703317175 0.0011128358172778025 -0.05587218416690026" pbc="T T T" +Y 2.15898251 0.45370914 4.71652527 -0.78589152 2.19441175 -0.38497755 +Y -0.28176941 4.43599398 1.43112227 2.08110267 0.20503961 1.70063448 +Ga 2.24310206 3.51149312 6.23910284 -2.09672868 -0.98328360 -1.54385645 +Ga 2.07038664 3.69664416 3.75997271 0.46536209 -1.04285606 -1.57573599 +Ga -0.08006606 1.93121777 2.67027627 1.79137371 -1.61917750 0.97463108 +Ga -0.02041768 1.44747316 -0.04204920 0.77802051 -0.33630026 1.52908038 +Ni 0.15667675 2.85620553 4.78211139 -0.42494227 0.15786247 0.01726787 +Ni 2.17295357 1.87731905 1.47144697 -1.80829651 1.42430359 -0.71704381 +128 +Lattice="7.2196 0.0 0.0 0.0 11.8203 0.0 -2.67863103267 0.0 20.7205787755" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-836.4069789990535 stress="-0.0033868988845274003 -1.0008813306183632e-05 -0.0013547000188267873 -1.0008813306183632e-05 0.00456079137324858 -4.8238337672416344e-06 -0.0013547000188267873 -4.8238337672416344e-06 0.00893779031392557" pbc="T T T" +S 0.03247840 5.14941000 9.37228000 0.06838228 0.02949352 -0.38228670 +S 5.84782000 11.05960000 0.98797700 -0.06837623 0.02918905 0.38263776 +S 4.50849000 6.67090000 11.34830000 -0.06823410 -0.02943548 0.38204863 +S -1.30683000 0.76074900 19.73250000 0.06807822 -0.03008721 -0.38091495 +S -0.85774200 3.25773000 8.93452000 0.68715475 -0.19140213 -0.13828170 +S 6.73804000 9.16789000 1.42572000 -0.68732244 -0.19131608 0.13882454 +S 5.39872000 8.56258000 11.78610000 -0.68706234 0.19150013 0.13768531 +S -2.19708000 2.65244000 19.29480000 0.68755742 0.19084577 -0.13798672 +N 0.45763200 5.41999000 7.81926000 -0.19871914 -0.43875460 0.01468781 +N 5.42266000 11.33010000 2.54099000 0.19837692 -0.43801382 -0.01394581 +N 4.08333000 6.40032000 12.90130000 0.19866060 0.43887327 -0.01386537 +N -0.88167400 0.49013700 18.17950000 -0.19881377 0.43883957 0.01556283 +N -0.43718500 3.28745000 7.37039000 0.04977792 0.55061762 0.16417756 +N 6.31747000 9.19762000 2.98985000 -0.04948705 0.55000760 -0.16390779 +N 4.97814000 8.53284000 13.35020000 -0.04969343 -0.55033702 -0.16376758 +N -1.77649000 2.62269000 17.73070000 0.04967898 -0.55015671 0.16346685 +C 0.16073200 4.42576000 6.96159000 -0.05452061 -0.07520165 0.26096708 +C 5.71955000 10.33590000 3.39871000 0.05435160 -0.07488668 -0.26121912 +C 4.38023000 7.39454000 13.75900000 0.05423451 0.07473449 -0.26061865 +C -1.17858000 1.48439000 17.32190000 -0.05409005 0.07511516 0.25849880 +C 0.46155800 4.59415000 5.53052000 -0.06195509 -0.01135505 -0.04426452 +C 5.41870000 10.50430000 4.82982000 0.06160412 -0.01020317 0.04416017 +C 4.07941000 7.22615000 15.19010000 0.06168710 0.01063853 0.04219647 +C -0.87774400 1.31599000 15.89080000 -0.06226535 0.01183913 -0.04419951 +C 0.02948370 3.62665000 4.61310000 0.27593805 0.23676374 -0.16197746 +C 5.85082000 9.53675000 5.74723000 -0.27614890 0.23731100 0.16094723 +C 4.51148000 8.19365000 16.10750000 -0.27515485 -0.23559606 0.16009547 +C -1.30984000 2.28350000 14.97340000 0.27607942 -0.23663071 -0.16252452 +H -0.49889600 2.74326000 4.96736000 -0.07494407 -0.12179534 0.05980632 +H 6.37921000 8.65336000 5.39290000 0.07448727 -0.12100290 -0.05958623 +H 5.03986000 9.07704000 15.75320000 0.07475419 0.12145954 -0.05960796 +H -1.83821000 3.16690000 15.32770000 -0.07471850 0.12135293 0.05951000 +C 0.25754000 3.79812000 3.24763000 -0.03253657 -0.09413617 0.08791212 +C 5.62279000 9.70818000 7.11272000 0.03209074 -0.09360160 -0.08840327 +C 4.28342000 8.02219000 17.47290000 0.03260040 0.09456006 -0.08467025 +C -1.08178000 2.11205000 13.60790000 -0.03246382 0.09380382 0.08876427 +C 0.90008900 4.96010000 2.79285000 0.03886512 0.11403523 -0.03003161 +C 4.98020000 10.87020000 7.56739000 -0.03947824 0.11566019 0.03046734 +C 3.64088000 6.86021000 17.92770000 -0.03897493 -0.11408511 0.03188705 +C -0.43922300 0.95007300 13.15310000 0.03860325 -0.11340587 -0.02879694 +C 1.35029000 5.91640000 3.71162000 -0.32754511 -0.35010724 0.07105814 +C 4.52995000 0.00634426 6.64868000 0.32804079 -0.35150940 -0.07072347 +C 3.19068000 5.90390000 17.00900000 0.32768872 0.35022268 -0.07407909 +C 0.01098940 11.81410000 14.07190000 -0.32584186 0.34667167 0.06819530 +H 1.87183000 6.79770000 3.34004000 0.09789548 0.14347248 -0.10132194 +H 4.00836000 0.88768800 7.02026000 -0.09677731 0.14155000 0.10125791 +H 2.66913000 5.02260000 17.38050000 -0.09815168 -0.14392799 0.10197770 +H 0.53253300 10.93270000 13.70030000 0.09659147 -0.14095085 -0.10047159 +C 1.12657000 5.73874000 5.07187000 -0.12080724 -0.23857623 -0.22132893 +C 4.75366000 11.64900000 5.28842000 0.12251009 -0.24190469 0.22131000 +C 3.41439000 6.08156000 15.64870000 0.12104540 0.23923548 0.22397454 +C -0.21272600 0.17140100 15.43210000 -0.12137833 0.23945783 -0.21820399 +H 1.47163000 6.47917000 5.79131000 0.02929922 0.11565407 0.13654600 +H 4.40862000 0.56909400 4.56893000 -0.02921749 0.11553489 -0.13646559 +H 3.06933000 5.34114000 14.92930000 -0.02958763 -0.11629764 -0.13735184 +H 0.13231800 11.25130000 16.15160000 0.02930235 -0.11558816 0.13592145 +Cl 6.93453300 2.55981000 2.15871000 0.15350829 0.27683670 0.17575626 +Cl -1.05417000 8.46979000 8.20168000 -0.15436494 0.27884252 -0.17716400 +Cl -2.39356000 9.26050000 18.56190000 -0.15380047 -0.27745612 -0.17649858 +Cl 5.59522000 3.35036000 12.51900000 0.15333181 -0.27661239 0.17560397 +Cl 1.13062000 5.25515000 1.10770000 -0.11531474 -0.13617083 0.30679429 +Cl 4.74967000 11.16530000 9.25254000 0.11526884 -0.13629278 -0.30637809 +Cl 3.41035000 6.56515000 19.61290000 0.11551293 0.13647720 -0.30767644 +Cl -0.20868900 0.65501500 11.46800000 -0.11521840 0.13605619 0.30587898 +S 2.73729000 4.06550000 10.19790000 0.23010919 -0.07986734 -0.23133970 +S 3.14301000 9.97565000 0.16233200 -0.23062859 -0.07969542 0.23257981 +S 1.80368000 7.75480000 10.52260000 -0.23035862 0.08006131 0.23256608 +S 1.39797000 1.84465000 20.55830000 0.23133924 0.07959745 -0.23488217 +S 2.05942000 2.16001000 9.49799000 -0.03874019 0.21122279 -0.32656304 +S 3.82087000 8.07017000 0.86227000 0.03872036 0.21123412 0.32663591 +S 2.48155000 9.66029000 11.22260000 0.03907773 -0.21090343 0.32555482 +S 0.72010500 3.75011000 19.85830000 -0.03888982 -0.21076182 -0.32607278 +N 3.49645000 4.43853000 8.81473000 -0.72382827 -0.27727428 -0.50886931 +N 2.38384000 10.34870000 1.54554000 0.72429049 -0.27796275 0.50892153 +N 1.04451000 7.38177000 11.90580000 0.72414138 0.27768330 0.50894860 +N 2.15712000 1.47164000 19.17500000 -0.72423510 0.27687349 -0.50697147 +N 2.52134000 2.47160000 7.95735000 0.22520157 0.11877876 0.30908080 +N 3.35895000 8.38174000 2.40291000 -0.22567013 0.11946827 -0.30874783 +N 2.01963000 9.34871000 12.76320000 -0.22573215 -0.11962823 -0.30853356 +N 1.18203000 3.43856000 18.31770000 0.22546791 -0.11921945 0.30765561 +C 3.21481000 3.60411000 7.78145000 0.02709469 0.31095587 0.48289102 +C 2.66547000 9.51426000 2.57884000 -0.02686604 0.31092793 -0.48356714 +C 1.32615000 8.21619000 12.93910000 -0.02698397 -0.31087519 -0.48300836 +C 1.87550000 2.30604000 18.14170000 0.02639426 -0.31021613 0.48449008 +C 3.65489000 3.96862000 6.42697000 -0.05723081 -0.08885657 -0.05523146 +C 2.22538000 9.87877000 3.93335000 0.05768746 -0.08954619 0.05472208 +C 0.88607400 7.85169000 14.29360000 0.05726274 0.08886759 0.05497947 +C 2.31559000 1.94153000 16.78720000 -0.05759477 0.08932805 -0.05427158 +C 3.29857000 3.12781000 5.36689000 0.30618235 0.30415334 -0.01454034 +C 2.58173000 9.03792000 4.99343000 -0.30654362 0.30485209 0.01435513 +C 1.24241000 8.69252000 15.35370000 -0.30606310 -0.30434170 0.01211147 +C 1.95924000 2.78239000 15.72710000 0.30625961 -0.30483102 -0.01139372 +H 2.74114000 2.21473000 5.56433000 -0.09943067 -0.13265196 0.04560278 +H 3.13917000 8.12484000 4.79594000 0.09915318 -0.13223530 -0.04547659 +H 1.79985000 9.60560000 15.15620000 0.09911080 0.13223042 -0.04527144 +H 1.40180000 3.69547000 15.92460000 -0.09913216 0.13216023 0.04552321 +C 3.62923000 3.46272000 4.05933000 0.00152275 -0.02251615 -0.02007542 +C 2.25107000 9.37283000 6.30101000 -0.00151929 -0.02226879 0.01895002 +C 0.91173700 8.35759000 16.66120000 -0.00165073 0.02249114 0.02271304 +C 2.28990000 2.44748000 14.41960000 0.00195294 0.02197013 -0.02236070 +C 4.31100000 4.66125000 3.79119000 -0.01510203 0.05004687 0.01291522 +C 1.56929000 10.57140000 6.56907000 0.01493807 0.05025729 -0.01300381 +C 0.22996900 7.15904000 16.92940000 0.01526963 -0.04970707 -0.01455203 +C 2.97168000 1.24890000 14.15150000 -0.01491823 -0.05021883 0.01433196 +C 4.68348000 5.49328000 4.85540000 -0.27973110 -0.26689215 0.04326472 +C 1.19677000 11.40350000 5.50488000 0.28066515 -0.26876340 -0.04345951 +C -0.14253100 6.32700000 15.86520000 0.28040174 0.26771368 -0.04524210 +C 3.34421000 0.41680500 15.21570000 -0.28099287 0.26901151 0.04446022 +H 5.22447000 6.41297000 4.63340000 0.06163555 0.10072625 -0.04738154 +H 0.65576900 0.50290300 5.72688000 -0.06127414 0.10012053 0.04741222 +H -0.68352400 5.40730000 16.08720000 -0.06144838 -0.10042339 0.04727391 +H 3.88521000 11.31740000 14.99370000 0.06126693 -0.10009023 -0.04745621 +C 4.35439000 5.15484000 6.16594000 -0.08114674 -0.16911805 -0.33600736 +C 1.52587000 11.06500000 4.19433000 0.08079728 -0.16814273 0.33648059 +C 0.18656600 6.66547000 14.55460000 0.08099427 0.16919597 0.33916918 +C 3.01511000 0.75528300 16.52630000 -0.08102900 0.16893791 -0.33955250 +H 4.63314000 5.81255000 6.98748000 0.02461326 0.09526935 0.13043972 +H 1.24713000 11.72274290 3.37277000 -0.02426689 0.09438682 -0.12978462 +H -0.09217890 6.00775000 13.73310000 -0.02478910 -0.09564034 -0.13116730 +H 3.29384000 0.09750000 17.34780000 0.02434373 -0.09453945 0.13053729 +Cl 3.14820000 2.35850000 2.81899000 0.16591930 0.22190539 0.05858647 +Cl 2.73213000 8.26857000 7.54137000 -0.16641249 0.22297849 -0.05947954 +Cl 1.39278000 9.46182000 17.90160000 -0.16619699 -0.22247613 -0.05922664 +Cl 1.80883000 3.55176000 13.17920000 0.16667485 -0.22345544 0.05990905 +Cl 4.68685000 5.13007000 2.17334000 -0.14649198 -0.11552560 0.22187026 +Cl 1.19344000 11.04020000 8.18691000 0.14633578 -0.11528590 -0.22125416 +Cl -0.14587900 6.69023000 18.54720000 0.14639160 0.11545187 -0.22089974 +Cl 3.34754000 0.78009700 12.53370000 -0.14631131 0.11521782 0.22065351 +10 +Lattice="0.0 4.041918712833 4.041918712833 4.041918712833 0.0 4.041918712833 4.041918712833 4.041918712833 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-76.92624222309678 stress="-0.00011408236579354909 -9.344503394459305e-20 -9.126102881710983e-20 -9.344503394459305e-20 -0.00011408236579354909 -1.0098240054140997e-19 -9.126102881710983e-20 -1.0098240054140997e-19 -0.00011408236579354909" pbc="T T T" +Ba 2.02095936 2.02095936 6.06287807 0.00000000 -0.00000000 0.00000000 +Ba 2.02095936 6.06287807 6.06287807 0.00000000 0.00000000 -0.00000000 +Mg 4.04191871 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +W 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +O 6.15055513 0.00000000 0.00000000 0.00730474 -0.00000000 0.00000000 +O 4.04191871 2.10863642 0.00000000 0.00000000 0.00730474 -0.00000000 +O 0.00000000 0.00000000 6.15055513 0.00000000 -0.00000000 0.00730474 +O 4.04191871 0.00000000 5.97520101 0.00000000 -0.00000000 -0.00730474 +O 4.04191871 5.97520101 0.00000000 -0.00000000 -0.00730474 0.00000000 +O 1.93328230 0.00000000 0.00000000 -0.00730474 0.00000000 -0.00000000 +20 +Lattice="5.6871665816418 0.0 0.0 0.0 5.8665776200576 0.0 0.0 0.0 10.013501740132" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-71.59722194412097 stress="-0.027846364815674655 -0.024618104788272727 0.05754646265646804 -0.024618104788272727 -0.04503069578035949 0.04211846914310159 0.05754646265646804 0.04211846914310159 -0.04251963859906289" pbc="T T T" +Te 2.15283702 5.84223645 6.57277946 20.61114585 9.15986950 -24.34783348 +Te 5.21697605 3.13381538 3.64177207 -4.71902362 1.51446870 5.14890263 +Te 3.48859349 3.24447482 8.83168650 5.80250895 -9.61402347 9.40176280 +Te 0.58484986 0.28948802 1.11553480 4.43725036 0.10803023 0.36604909 +F 2.37546119 1.64788841 7.50396140 0.04487270 2.64246547 2.08652704 +F 5.22042175 1.54672701 2.46273022 1.10298277 -2.74192940 -1.30756669 +F 3.20254911 4.44914631 7.56611064 0.74631963 3.81642747 -4.61235138 +F 0.49791135 4.34325946 2.12956005 -0.37977061 -0.40101786 0.82144164 +F 2.10376894 4.76644024 0.22846623 -0.33869880 0.60074968 -0.84650570 +F 5.12300664 3.87890469 10.03448351 -1.80284534 0.50599156 -1.43023077 +F 3.68353312 1.89623719 5.01329286 1.50927990 1.02370113 -1.11884865 +F 0.63460321 1.17034328 5.21025694 1.52521026 -0.57071459 1.22065518 +F 1.31669539 4.42306055 5.14601009 0.47790500 0.39970889 0.95438650 +F 4.01628512 4.68736536 4.66345852 1.61482888 -1.38096295 -1.01245427 +F 4.32032889 1.38251276 9.83900606 -0.20975746 0.37829884 -0.42359455 +F 1.67778862 1.85078725 0.47324519 -0.76776478 -0.35953621 -0.27605532 +F 0.84019071 5.44419599 7.31794956 -25.02208956 -7.42761291 15.54684586 +F 3.61476384 3.05462173 2.46729812 0.61296162 1.18210777 0.62833441 +F 5.19619140 2.63644828 7.73165155 -2.35554724 1.09419375 0.76970062 +F 2.32791991 0.33125697 2.44425678 -2.88976851 0.06978441 -1.56916496 +144 +Lattice="19.799 0.0 0.0 0.0 8.914 0.0 -2.56421361912 0.0 8.0106010708" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-857.0640159988543 stress="0.012259560716503746 7.570984501868976e-07 0.002302010326308197 7.570984501868976e-07 0.004763759266489343 -4.7094245263078375e-07 0.002302010326308197 -4.7094245263078375e-07 0.008930364351990178" pbc="T T T" +P 0.80396600 6.93061000 0.15568900 0.12250450 0.03852897 -0.01504551 +P 10.70350000 2.47361000 0.15569200 0.12215580 0.03863442 -0.01509514 +P 17.71290000 6.93061000 3.84961000 -0.12221148 0.03858231 0.01505535 +P 7.81343000 2.47361000 3.84961000 -0.12311430 0.03861438 0.01507850 +P 16.43080000 1.98339000 7.85491000 -0.12250450 -0.03852897 0.01504551 +P 6.53133000 6.44039000 7.85491000 -0.12215580 -0.03863442 0.01509514 +P -0.47814100 1.98339000 4.16099000 0.12221148 -0.03858231 -0.01505535 +P 9.42136000 6.44039000 4.16099000 0.12311430 -0.03861438 -0.01507850 +S 13.40140000 6.31046000 6.17977000 0.00024651 -0.27024859 0.16700173 +S 3.50191000 1.85346000 6.17977000 0.00021639 -0.27025585 0.16702316 +S 2.55128000 6.31046000 5.83614000 -0.00021217 -0.27030935 -0.16709146 +S 12.45080000 1.85346000 5.83613000 -0.00023206 -0.27021562 -0.16701690 +S 3.83339000 2.60354000 1.83083000 -0.00024651 0.27024859 -0.16700173 +S 13.73290000 7.06054000 1.83083000 -0.00021639 0.27025585 -0.16702316 +S 14.68350000 2.60354000 2.17447000 0.00021217 0.27030935 0.16709146 +S 4.78401000 7.06054000 2.17447000 0.00023206 0.27021562 0.16701690 +O 16.79870000 7.33977000 7.34209000 0.08022613 0.00886824 -0.01580789 +O 6.89920000 2.88277000 7.34209000 0.08036897 0.00882464 -0.01564326 +O -0.84601200 7.33977000 4.67381000 -0.08039258 0.00882914 0.01571529 +O 9.05349000 2.88277000 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3.19631000 -0.25693035 -0.02873209 0.17054820 +N 11.65210000 4.62550000 7.31699000 0.59196913 0.23084997 -0.00830074 +N 1.75258000 0.16850100 7.31699000 0.59210327 0.23094606 -0.00832055 +N 4.30061000 4.62550000 4.69891000 -0.59233488 0.23088086 0.00812262 +N 14.20010000 0.16850400 4.69891000 -0.59236798 0.23110013 0.00838169 +N 5.58271000 4.28850000 0.69361100 -0.59196913 -0.23084997 0.00830074 +N 15.48220000 8.74550000 0.69361100 -0.59210327 -0.23094606 0.00832055 +N 12.93420000 4.28850000 3.31169000 0.59233488 -0.23088086 -0.00812262 +N 3.03469000 8.74550000 3.31169000 0.59236798 -0.23110013 -0.00838169 +N 16.25710000 4.76293000 0.33370100 0.22151848 0.41032284 -0.46516100 +N 6.35759000 0.30592600 0.33370200 0.22172407 0.41053664 -0.46528618 +N 2.25981000 4.76293000 3.67160000 -0.22154826 0.41025455 0.46505534 +N 12.15930000 0.30592800 3.67160000 -0.22138570 0.41035898 0.46523150 +N 0.97769800 4.15107000 7.67690000 -0.22151848 -0.41032284 0.46516100 +N 10.87720000 8.60807000 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4.68954000 0.08144313 -0.18240716 -0.23913215 +C 4.35510000 3.75326000 0.68424300 0.08156035 0.18249842 -0.23924010 +C 14.25460000 8.21026000 0.68424100 0.08189209 0.18257375 -0.23913332 +C 14.16180000 3.75326000 3.32106000 -0.08169884 0.18248738 0.23911547 +C 4.26230000 8.21026000 3.32106000 -0.08144313 0.18240716 0.23913215 +H 0.84278200 0.11151000 0.92121400 -0.05242524 0.10307613 -0.05441336 +H 10.74230000 4.56851000 0.92121600 -0.05243730 0.10313382 -0.05440740 +H 17.67410000 0.11151000 3.08408000 0.05242654 0.10309668 0.05440727 +H 7.77462000 4.56851000 3.08409000 0.05234634 0.10299490 0.05435280 +H 16.39200000 8.80248900 7.08938000 0.05242524 -0.10307613 0.05441336 +H 6.49251000 4.34549000 7.08939000 0.05243730 -0.10313382 0.05440740 +H -0.43932500 8.80249000 4.92651000 -0.05242654 -0.10309668 -0.05440727 +H 9.46017000 4.34549000 4.92652000 -0.05234634 -0.10299490 -0.05435280 +H -0.66806700 7.01385000 6.21622000 -0.03521188 0.00459949 -0.09704605 +H 9.23143000 2.55685000 6.21622000 -0.03534205 0.00462858 -0.09712168 +H 16.62080000 7.01385000 5.79968000 0.03521739 0.00460620 0.09708201 +H 6.72125000 2.55685000 5.79968000 0.03523473 0.00460751 0.09706825 +H 17.90290000 1.90015000 1.79438000 0.03521188 -0.00459949 0.09704605 +H 8.00336000 6.35715000 1.79438000 0.03534205 -0.00462858 0.09712168 +H 0.61404000 1.90015000 2.21092000 -0.03521739 -0.00460620 -0.09708201 +H 10.51350000 6.35715000 2.21092000 -0.03523473 -0.00460751 -0.09706825 +H 10.99950000 4.90848000 6.58088000 -0.05458910 0.05162775 -0.09063907 +H 1.09998000 0.45147400 6.58088000 -0.05456766 0.05162030 -0.09062489 +H 4.95320000 4.90847000 5.43502000 0.05469609 0.05167424 0.09074789 +H 14.85270000 0.45147500 5.43502000 0.05465638 0.05158784 0.09061941 +H 6.23531000 4.00553000 1.42972000 0.05458910 -0.05162775 0.09063907 +H 16.13480000 8.46252000 1.42972000 0.05456766 -0.05162030 0.09062489 +H 12.28160000 4.00553000 2.57558000 -0.05469609 -0.05167424 -0.09074789 +H 2.38209000 8.46253000 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0.032709911950969 -0.071418909517289 8.3601940755225e-22 11.303326727625" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-150.76282806301606 stress="-0.0009956113355211666 -7.190177392393736e-21 -8.797662203895104e-05 -7.190177392393736e-21 -0.0008694358585622544 -5.314062218227964e-22 -8.797662203895104e-05 -5.314062218227964e-22 -0.0006349379844885816" pbc="T T T" +Ni 2.71748323 2.00026793 -0.01635496 0.00000000 0.00000000 0.00000000 +Ni 2.71748323 6.00080379 -0.01635496 0.00000000 0.00000000 0.00000000 +Ni 2.68177378 6.00080379 5.63530841 0.00000000 0.00000000 0.00000000 +Ni 2.68177378 2.00026793 5.63530841 0.00000000 0.00000000 0.00000000 +Ni 5.39925701 2.05370870 5.61895345 -0.00000000 -0.00093440 -0.00000000 +Ni 5.39925701 5.94736302 5.61895345 0.00000000 0.00093440 0.00000000 +Ni 5.43496647 6.05546511 -0.03270991 0.00000000 -0.00218047 0.00000000 +Ni 5.43496647 1.94560661 -0.03270991 -0.00000000 0.00218047 -0.00000000 +Ni 4.06258631 0.00000000 7.17101737 -0.00456790 -0.00000000 0.00034961 +Ni 6.73592772 0.00000000 4.06688953 0.00456790 0.00000000 -0.00034961 +Ni 1.26565843 0.00000000 9.74997600 0.00423048 0.00000000 0.00083565 +Ni 9.53285559 0.00000000 1.48793091 -0.00423048 -0.00000000 -0.00083565 +Bi 1.30381744 0.00000000 7.04271929 0.00698078 0.00000000 -0.00047145 +Bi 9.49469658 0.00000000 4.19518761 -0.00698078 -0.00000000 0.00047145 +Bi 4.02378571 0.00000000 9.87868962 -0.00680619 0.00000000 0.00120741 +Bi 6.77472831 0.00000000 1.35921728 0.00680619 -0.00000000 -0.00120741 +Bi 6.78263855 0.00000000 6.96217444 0.00207147 -0.00000000 0.00009110 +Bi 4.01587547 0.00000000 4.27573246 -0.00207147 0.00000000 -0.00009110 +Bi 9.41572248 0.00000000 9.89561488 -0.00287597 -0.00000000 -0.00111417 +Bi 1.38279154 0.00000000 1.34229202 0.00287597 0.00000000 0.00111417 +S 4.04404448 2.15456316 7.29659233 0.00547806 -0.00280302 -0.00193685 +S 4.04404448 5.84650856 7.29659233 0.00547806 0.00280302 -0.00193685 +S 6.75446955 5.84650856 3.94131457 -0.00547806 0.00280302 0.00193685 +S 6.75446955 2.15456316 3.94131457 -0.00547806 -0.00280302 0.00193685 +S 6.71879068 6.15516158 9.59297334 -0.00533750 -0.00288186 0.00204765 +S 6.71879068 1.84591014 9.59297334 -0.00533750 0.00288186 0.00204765 +S 4.07972335 1.84591014 1.64493357 0.00533750 0.00288186 -0.00204765 +S 4.07972335 6.15516158 1.64493357 0.00533750 -0.00288186 -0.00204765 +10 +Lattice="4.1492459865639 0.0 0.0 0.0 4.1492459865639 0.0 0.0 0.0 9.7973084817766" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-64.63484661879738 stress="-0.1011262977996392 0.005761445369445539 -0.029498136960534858 0.005761445369445539 -0.12808415186663552 0.022767603500343563 -0.029498136960534858 0.022767603500343563 -0.15744255855553177" pbc="T T T" +Y 2.19416556 -0.13271329 7.40831485 -1.10927672 1.71287908 0.96164760 +Y 0.58224059 2.41506069 2.56846626 -2.80186422 -1.31736465 0.13346152 +Si 1.89486209 0.25788708 3.95585168 -2.13609976 -4.10959927 -3.23620323 +Si -0.01761603 2.39886940 6.45226961 0.55008626 -0.18134617 -12.24732480 +Si 0.09210455 0.01130709 0.18918786 1.50461548 0.18522589 -1.72651870 +Si 1.96574556 1.93144685 0.12895784 1.07985809 1.39181092 -1.46056159 +Pt 2.31096082 -0.00566390 1.27321919 -1.03403266 -0.39885564 1.38828579 +Pt 0.06932271 2.10401041 8.32267964 0.09958417 -2.00934696 12.71465097 +Pt -0.33732106 0.19800313 5.08841627 5.86238953 -1.59906443 1.61637805 +Pt 2.42203160 2.13289108 4.68696187 -2.01526016 6.32566123 1.85618438 +112 +Lattice="9.7411 0.0 0.0 0.0 7.5931 0.0 -6.72668898228 0.0 16.0948684784" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-716.2514424757755 stress="0.010424645428450473 -0.00338645659593871 -0.0033829843494349726 -0.00338645659593871 -2.70545608893813e-06 0.0006481683725657332 -0.0033829843494349726 0.0006481683725657332 0.00271056857912226" pbc="T T T" +N -2.89084000 1.72394000 7.11127000 -2.31776028 0.87112217 -0.23962407 +N 2.12788000 5.98656000 7.14446000 -0.76351841 1.31586570 1.95530678 +N -1.36090000 5.37818000 15.49480000 -0.40024331 0.60942186 -1.40076213 +N -6.16647000 1.93768000 15.48710000 -0.82839451 -0.79371659 -2.46828076 +N 5.81745000 5.94324000 8.73515000 -0.46466705 0.38901172 -1.10101770 +N 0.71050800 1.77041000 8.74755000 -0.13956076 -0.82468294 -0.53628019 +N 4.43255000 1.93021000 0.73720200 1.76991562 -1.05233097 0.49763308 +N -0.36789000 5.57766000 0.98432300 1.32480420 1.20558639 -0.62490154 +H -2.16810000 1.48576000 7.77449000 0.61631208 -0.72688703 0.39607500 +H 2.67175000 6.63818000 7.76273000 -0.07496481 -0.55887751 -0.57146270 +H 5.96191998 4.87103000 0.06033152 0.37073864 -0.16760441 -0.12621306 +H -5.65628000 2.64872000 15.89960000 1.71969641 1.97869054 1.34931603 +H 5.14960000 6.45199000 8.04018000 0.87129693 -0.82279636 1.23773754 +H 0.04455620 1.23501000 8.14184000 0.50786126 0.21833552 0.21108023 +H 3.90380000 2.70754000 0.30880600 -0.05813984 -0.56463621 -0.21504756 +H 8.76936000 5.05707000 0.31754300 -0.01090872 0.38018714 0.37321483 +C 7.02806000 2.14575000 5.79128000 0.19651862 0.21686150 1.45459874 +C 2.36223000 5.68364000 5.84280000 0.65516813 -0.41382474 0.19697655 +C -1.03427000 5.99132000 14.27830000 1.44172309 -0.69718980 -0.27313863 +C 3.82012000 1.53439000 14.16120000 -1.81084084 -1.37698552 1.15019598 +C 5.51270000 5.32146000 9.93234000 0.62952390 0.76898268 0.19594773 +C 0.37508200 2.28597000 9.97693000 2.55272062 0.89543645 -0.12768486 +C 4.34583000 1.64168000 2.08686000 -1.15364758 0.55039732 -0.16162164 +C -0.63817700 5.95363000 2.29081000 -0.99561327 -1.76514813 -0.39819822 +C 5.92616000 2.93356000 5.44611000 -0.63726900 -0.96081819 1.09890626 +C 1.36912000 4.78334000 5.46874000 -0.68605536 -0.04736775 -0.65838040 +C -2.11602000 6.77588000 13.91020000 0.29597470 1.22263405 -0.69323862 +C 2.76414000 0.62823100 13.86670000 -0.30701295 0.07173298 0.68875048 +C -3.00337000 4.72048000 10.40940000 -2.14979174 0.15095137 -0.63935519 +C 1.53942000 2.97885000 10.40530000 1.17406725 -0.20032364 -1.71730701 +C 5.37543000 0.75944000 2.47464000 -0.25661330 0.80864771 -1.41335302 +C 0.49797500 6.62906000 2.75349000 -1.18859253 -0.04579246 1.46802808 +H 5.73017000 3.39099000 4.50007000 -0.00797680 0.31689092 -0.77783336 +H 1.21680000 4.46318000 4.42048000 -0.00269692 -0.30544296 0.52175698 +H -2.02618000 7.47284000 13.02970000 -0.71797745 -0.77370624 0.63908401 +H 2.55072000 0.04514340 12.97930000 0.46496493 -0.00775564 -0.52020576 +H -2.86651000 4.15373000 11.32440000 -0.06066574 0.02480793 0.29357387 +H 1.73871000 3.54612000 11.27420000 -0.31126003 0.49906630 1.37901435 +H 5.60493000 0.35045100 3.45191000 -0.08146235 0.01792307 0.31092532 +H 0.70080400 6.91544000 3.77128000 -0.20481003 0.38945720 0.50341915 +C 5.00949000 2.88091000 6.53780000 1.70898597 -0.00716698 -0.20092894 +C 0.50509400 4.61356000 6.56973000 -0.55818995 0.88892571 -0.10338859 +C -3.10555000 6.67595000 14.91260000 -0.43611845 0.33559237 -1.37653130 +C 1.88008000 0.54693600 14.95470000 3.66518362 3.43191428 0.64121040 +C -2.08242000 4.91854000 9.40179000 1.36840546 -0.69792548 0.64842463 +C 2.57893000 2.85035000 9.41783000 -1.78425621 -0.81312322 0.50081517 +C 6.12086000 0.56047800 1.29104000 0.32616661 0.00861537 -0.04600509 +C 1.38170000 6.78695000 1.73264000 1.38242196 0.64243490 -1.53989096 +H 4.16242000 3.51229000 6.66224000 -1.05522433 0.26476004 -0.06857167 +H -0.47911700 4.17739000 6.55092000 -0.26712949 -0.61169041 -0.04180604 +H -4.11163000 7.10397000 14.92410000 0.34452400 0.15948498 -0.11252670 +H 1.03783000 7.55644470 14.96310000 -2.20271116 -1.32434874 0.38658182 +H -1.07303000 4.51129000 9.43029000 0.11326884 0.12134517 -0.10530319 +H 3.60873000 3.24319000 9.40737000 -0.52555420 -0.05094148 0.16285647 +H 7.09211000 0.10457800 1.18595000 0.22037213 -0.63858259 0.15467755 +H 2.31789000 7.38391000 1.71284000 -0.50282439 -0.48090636 0.17353219 +C 5.60137000 2.15131000 7.56544000 1.45356431 0.60517223 -2.29162254 +C 0.93249200 5.45558000 7.60083000 1.96958432 -0.13717371 -1.41928793 +C -2.62470000 5.76684000 15.79730000 -0.00189911 -1.41965294 3.08160139 +C 2.41774000 1.48788000 15.94290000 -2.73297187 -1.97238966 0.04503573 +C -2.63575000 5.67691000 8.41047000 -0.50091038 0.53986792 -0.81535820 +C 2.00155000 2.02547000 8.43623000 0.15873010 0.94741589 0.17547828 +C 5.54368000 1.23638000 0.23822800 -1.46454310 1.91956373 0.31453699 +C 0.84205000 6.16444000 0.62313100 -1.18376127 -0.82293321 -0.26939807 +H 5.18796000 2.04902000 8.53296000 0.11499665 -0.54078972 1.23005793 +H 0.55946800 5.74772000 8.57772000 -0.06241738 -0.20764787 0.06710877 +H 3.63669000 5.34332000 0.65587200 0.43318890 0.63167007 -1.23806996 +H 8.58682000 1.81249000 0.80186300 1.32404625 -0.35102458 -1.28148007 +H -2.15469000 6.06015000 7.51074000 -0.21555008 0.04216475 -0.08025534 +H 2.49417000 1.71928000 7.52120000 -0.29205514 -0.28485314 -0.34604926 +H -0.86153200 1.45080000 15.31390000 0.08667725 -0.27795783 0.08933742 +H -5.50912000 6.16974000 15.69410000 -0.26791317 -0.38865569 0.06951405 +C -1.51378000 1.81330000 5.07862000 0.44507176 -0.22767925 -0.70382556 +C 3.52744000 6.13315000 5.12230000 0.00081744 -0.65413807 -0.67998074 +C 0.17049800 5.69886000 13.42320000 -1.70713600 -1.03325017 3.99043933 +C -4.88139000 1.99155000 13.34450000 0.58941298 0.23975186 -1.59648792 +C 4.26747000 5.61232000 10.60130000 0.61601268 -0.73800185 0.74396427 +C -0.70244000 1.85588000 10.75160000 -1.30086068 -0.99474910 0.92515121 +C 3.18091000 2.15348000 2.81639000 1.31431594 -2.05279674 0.94896377 +C 7.89539000 5.42728000 2.97409000 1.78716684 0.43824699 -0.82626381 +S -0.20273900 0.92112800 5.73090000 -0.58897921 0.06827938 0.10020626 +S 4.73893000 7.06869000 5.86907000 -0.27212690 -0.20614740 -0.31859965 +S 1.30745000 4.53292000 14.04140000 -0.59075820 0.70853606 -1.13796745 +S -3.80815000 3.20270000 13.85590000 0.33274632 -0.42713495 0.03852067 +S 3.13831000 6.77789000 10.16200000 -0.23701818 0.37259953 -0.36973328 +S -1.85633000 0.76054100 10.12260000 0.16294927 0.57663522 0.15619933 +S 1.93559000 3.03514000 2.15988000 -0.25332027 0.73974057 -0.21130352 +S 6.74379000 4.39633000 2.24624000 0.09918833 0.62499712 -0.06546008 +N -1.47589000 2.19712000 3.79840000 2.16073676 -0.65232537 -1.14847628 +N 3.60453000 5.72748000 3.82149000 2.24103377 2.76675710 2.26325641 +N 0.22331900 6.33984000 12.29640000 1.46961223 -0.66735705 -1.08953525 +N -4.83768000 1.52434000 12.04680000 -2.18298850 -0.19360550 1.63654888 +N 4.06822000 4.91327000 11.72690000 0.32128781 -0.52646832 -0.53265716 +N -0.72553500 2.15183000 12.07960000 -1.98025899 -0.96067498 -0.92649414 +N 3.12358000 1.66279000 4.07847000 -0.63634233 1.27257775 -0.54724561 +N 7.85308000 5.74758000 4.25449000 -0.95703612 -0.01514839 0.90583461 +H 7.64709000 2.91862000 3.37511000 -0.30551881 -0.18594599 0.06312485 +H 3.04448000 5.02014000 3.48345000 -1.94734606 -2.12370323 -1.21354981 +H -0.34378900 7.15485000 12.08690000 -0.31521503 0.09148546 -0.44041728 +H 4.09345000 1.07869000 11.54610000 0.67795992 0.01446072 0.70381560 +H 4.65571000 4.08609000 11.94640000 -0.14837254 0.53233084 0.17002150 +H -0.02099180 2.69169000 12.51760000 1.13958908 1.03484381 0.70851480 +H 3.93030000 1.17995000 4.52433000 -0.46984557 0.17783860 0.07697455 +H -1.13824000 6.34942000 4.67419000 -0.75132239 -0.28039093 -0.00194394 +H -0.61160300 1.93711000 3.18695000 -1.55098471 0.58097160 1.54547256 +H 4.42574000 6.00547000 3.27376000 -0.13860261 -0.17933345 0.09268486 +H 0.95099400 5.96881000 11.66700000 -0.07126608 0.91705995 -0.37409448 +H -4.06775000 1.74266000 11.47760000 1.59141484 0.45626429 -0.97984767 +H 3.16301000 4.98196000 12.17900000 -0.28709216 0.03141852 0.59643799 +H -1.63739000 2.02946000 12.58110000 0.78351695 0.26459934 -0.32943584 +H 2.33360000 2.05930000 4.61434000 0.40824153 -0.58472980 0.26067716 +H 6.97732000 5.48440000 4.76854000 0.97438748 0.48689863 -0.09541866 +10 +Lattice="-1.5090021639442e-18 5.3722094380642 5.3722094380642 5.3722094380642 -6.6061844839869e-18 5.3722094380642 5.3722094380642 5.3722094380642 -5.3523867252239e-18" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-56.34637192539958 stress="-0.0003959266168876604 6.350912767639171e-20 -6.350912767639171e-20 6.350912767639171e-20 -0.0003959266168876604 9.203281991241073e-20 -6.350912767639171e-20 9.203281991241073e-20 -0.0003959266168876604" pbc="T T T" +Y 6.57447961 1.20227017 4.16993927 0.00072802 0.00072802 -0.00072802 +Y 1.20227017 9.54214871 1.20227017 0.00072802 -0.00072802 0.00072802 +Y 3.88837489 3.88837489 3.88837489 0.00072802 0.00072802 0.00072802 +Y 3.88837489 1.48383455 1.48383455 0.00072802 -0.00072802 -0.00072802 +Y 9.54214871 1.20227017 1.20227017 -0.00072802 0.00072802 0.00072802 +Y 4.16993927 9.54214871 4.16993927 -0.00072802 -0.00072802 -0.00072802 +Y 1.48383455 3.88837489 1.48383455 -0.00072802 0.00072802 -0.00072802 +Y 1.48383455 1.48383455 3.88837489 -0.00072802 -0.00072802 0.00072802 +Ir 0.00000000 0.00000000 5.37220944 0.00000000 0.00000000 -0.00000000 +Ir 2.68610472 8.05831416 2.68610472 -0.00000000 -0.00000000 0.00000000 +9 +Lattice="0.0 4.8089274003805 4.8089274003805 4.8089274003805 0.0 4.8089274003805 4.8089274003805 4.8089274003805 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-34.20678870237953 stress="-0.02316941905013325 0.007177992766533994 -0.003433705832580814 0.007177992766533994 -0.05081522994383486 0.014983911017079169 -0.003433705832580814 0.014983911017079169 -0.026582983312602032" pbc="T T T" +K 1.62565360 2.52996991 7.33466037 1.54260896 0.05019820 -0.86745485 +K 2.87392505 6.54885541 7.09773398 -0.69671193 0.96270944 0.31305448 +V -0.09293079 -0.08808152 0.00580030 -1.18615469 -2.29373187 0.81644226 +Cl 7.00831168 0.11247543 0.08224387 1.04793304 -0.55978690 0.02447355 +Cl 4.95090929 2.53048003 -0.11442129 -0.06535573 -0.80979614 0.71967886 +Cl -0.25871425 -0.51976080 7.33540304 0.16550285 0.24462859 -0.46890401 +Cl 4.63323211 0.01275263 7.12130571 -0.31808926 -0.00365696 -0.34074328 +Cl 4.73593881 6.71801478 -0.40956979 -1.50900548 3.83518569 0.48435850 +Cl 2.10098838 0.34558811 0.12428214 1.01927225 -1.42575004 -0.68090551 +148 +Lattice="11.96 0.0 0.0 0.0 16.344 0.0 -2.49601365955 0.0 7.23663877856" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-981.11901702041 stress="0.010541466803674205 -1.0556801252963058e-07 0.0017736337934526455 -1.0556801252963058e-07 0.0047383810327461 1.2134882298508525e-06 0.0017736337934526455 1.2134882298508525e-06 0.0019621923254375777" pbc="T T T" +C 6.81357000 11.50400000 5.94756000 -0.07779126 0.00348491 -0.01641543 +C 8.06157000 4.83995000 2.32924000 -0.07716827 -0.00145988 -0.01729278 +C 0.83356900 3.33205000 5.94756000 -0.07714966 0.00110780 -0.01741493 +C 2.08157000 13.01190000 2.32924000 -0.07656701 0.00144032 -0.01837871 +C 5.80569000 10.82400000 5.23119000 -0.31804728 0.16069140 0.01413881 +C 7.05370000 5.51998000 1.61287000 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0.14136835 -0.29577424 0.25958948 +C 4.65273000 0.27386900 4.90201000 0.14062709 0.29494793 0.25895444 +C 5.90073000 16.07010000 1.28369000 0.14149959 -0.29372550 0.25861246 +H 10.26930000 7.66694000 4.23164000 -0.04672803 -0.09854304 -0.07765504 +H 11.51730000 8.67705000 0.61332600 -0.04669103 0.09874207 -0.07781081 +H 4.28929000 15.83890000 4.23165000 -0.04634094 -0.09781774 -0.07714055 +H 5.53730000 0.50505300 0.61332700 -0.04645934 0.09820607 -0.07743317 +C 0.00369995 8.44989000 5.32244000 -0.23267040 0.30408818 0.13477090 +C 1.25171000 7.89410000 1.70413000 -0.23276744 -0.30357320 0.13433329 +C 5.98370000 0.27789300 5.32245000 -0.23269639 0.30417788 0.13466278 +C 7.23171000 16.06610000 1.70413000 -0.23271167 -0.30322599 0.13410308 +H 0.67405300 7.66637000 4.97402000 0.08281454 -0.10596356 -0.04235153 +H 1.92206000 8.67763000 1.35570000 0.08270515 0.10573524 -0.04220787 +H 6.65406000 15.83840000 4.97402000 0.08301817 -0.10633561 -0.04244897 +H 7.90206000 0.50562700 1.35570000 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0.23550401 -0.02817539 0.07396695 +C 6.49247000 12.77750000 6.57395000 -0.20832466 -0.27852865 -0.17570627 +C 7.74048000 3.56650000 2.95562000 -0.20899183 0.27823270 -0.17545233 +C 0.51247400 4.60549000 6.57394000 -0.20880246 -0.27778383 -0.17537253 +C 1.76048000 11.73850000 2.95562000 -0.20863486 0.27649986 -0.17490882 +H 7.30722000 13.43770000 6.87542000 0.09197226 0.08965039 0.03535170 +H 8.55522000 2.90634000 3.25710000 0.09257551 -0.09038702 0.03563690 +H 1.32722000 5.26566000 6.87541000 0.09238623 0.09022820 0.03560126 +H 2.57522000 11.07830000 3.25710000 0.09209296 -0.08982075 0.03541849 +C 5.20812000 13.13850000 6.74172000 -0.03700941 -0.41056641 -0.15960575 +C 6.45613000 3.20552000 3.12340000 -0.03725326 0.40950079 -0.15926222 +C -0.77187500 4.96648000 6.74171000 -0.03732381 -0.40951936 -0.15909180 +C 0.47613100 11.37750000 3.12340000 -0.03734591 0.41037292 -0.15928736 +H 4.92280000 14.09900000 7.17167000 -0.03800616 0.14703634 0.05560629 +H 6.17081000 2.24501000 3.55335000 -0.03791087 -0.14678689 0.05556251 +H -1.05720000 5.92699000 7.17167000 -0.03784128 0.14664335 0.05545366 +H 0.19080800 10.41700000 3.55335000 -0.03793356 -0.14699556 0.05566028 +C 4.11097000 12.15740000 6.40553000 0.06410579 -0.16025892 -0.15683894 +C 5.35897000 4.18659000 2.78721000 0.06431228 0.15992140 -0.15692097 +C -1.86903000 3.98540000 6.40553000 0.06410502 -0.15974444 -0.15708209 +C -0.62102600 12.35860000 2.78721000 0.06411853 0.15887701 -0.15684923 +C 6.38296000 11.19410000 0.34049700 0.10153644 0.24313382 -0.37818650 +C 5.13496000 5.14988000 3.95882000 0.10102157 -0.24256188 -0.37860107 +C 0.40296800 3.02211000 0.34049500 0.10197544 0.24321055 -0.37818310 +C -0.84504200 13.32190000 3.95882000 0.10046818 -0.24268193 -0.37870213 +H 7.31390000 10.66710000 0.59020600 0.07706557 -0.04632620 0.03996718 +H 6.06590000 5.67687000 4.20853000 0.07717253 0.04642862 0.03993757 +H 1.33391000 2.49512000 0.59020500 0.07720890 -0.04633912 0.03996842 +H 0.08589640 13.84890000 4.20852000 0.07708985 0.04642912 0.03994805 +H 5.60585000 10.46040000 0.08779710 -0.08617447 -0.06534599 -0.02063889 +H 4.35784000 5.88359000 3.70612000 -0.08584817 0.06512597 -0.02052060 +H 11.58590000 2.28840000 0.08779670 -0.08678269 -0.06580730 -0.02078710 +H 10.33780000 14.05560000 3.70612000 -0.08533541 0.06473702 -0.02038759 +H 6.05889000 11.76570000 1.22040000 -0.02118787 0.04301619 0.08194511 +H 4.81089000 4.57830000 4.83872000 -0.02131728 -0.04330485 0.08222338 +H 0.07889910 3.59369000 1.22040000 -0.02131990 0.04321490 0.08212562 +H -1.16911000 12.75030000 4.83872000 -0.02118875 -0.04308372 0.08202579 +C 2.81799000 12.84870000 5.99346000 0.38747336 -0.23412238 0.13946251 +C 4.06600000 3.49525000 2.37514000 0.38736349 0.23622540 0.13878078 +C 8.79799000 4.67674000 5.99346000 0.38774629 -0.23622304 0.13876477 +C 10.04600000 11.66720000 2.37514000 0.38668056 0.23919423 0.13961904 +H 2.05591000 12.11050000 5.71299000 -0.07681107 -0.06588150 -0.02819107 +H 3.30392000 4.23349000 2.09467000 -0.07630269 0.06525478 -0.02810423 +H 8.03592000 3.93850000 5.71299000 -0.07647478 -0.06538459 -0.02813418 +H 9.28392000 12.40550000 2.09467000 -0.07562198 0.06431132 -0.02772285 +H 2.98902000 13.52690000 5.14805000 0.00039625 0.09406499 -0.08022750 +H 4.23703000 2.81707000 1.52973000 0.00044097 -0.09434721 -0.08039220 +H 8.96902000 5.35492000 5.14805000 0.00044235 0.09434820 -0.08039207 +H 10.21700000 10.98910000 1.52973000 0.00084519 -0.09548609 -0.08154991 +H 2.44779000 13.44220000 6.83991000 -0.04767926 0.06555728 0.07243658 +H 3.69580000 2.90183000 3.22159000 -0.04810147 -0.06647731 0.07334658 +H 8.42780000 5.27016000 6.83991000 -0.04816959 0.06651886 0.07342479 +H 9.67580000 11.07380000 3.22159000 -0.04818291 -0.06667351 0.07351783 +C 4.93217000 9.06952000 3.62126000 0.31732235 0.21432589 0.26442722 +C 6.18017000 7.27447000 0.00293825 0.31761251 -0.21372936 0.26465324 +C -1.04783000 0.89752200 3.62125000 0.31791879 0.21387497 0.26495259 +C 0.20017400 15.44650000 0.00293876 0.31747060 -0.21608822 0.26492736 +H 5.27501000 8.14407000 3.14018000 0.02568990 -0.05774327 -0.03103076 +H 4.02701000 8.19993000 6.75850000 0.02552531 0.05745650 -0.03090920 +H -0.70498000 16.31606490 3.14018000 0.02561178 -0.05762604 -0.03098784 +H -1.95299000 0.02790000 6.75850000 0.02600795 0.05885934 -0.03143337 +H 4.58655000 9.75641000 2.83248000 -0.02765509 0.04255332 -0.07292798 +H 3.33855000 6.58759000 6.45080000 -0.02780446 -0.04277588 -0.07318068 +H 10.56660000 1.58441000 2.83248000 -0.02806437 0.04291399 -0.07342623 +H 9.31855000 14.75960000 6.45080000 -0.02768052 -0.04251897 -0.07293144 +H 4.05629000 8.84298000 4.24784000 -0.06311811 -0.02173406 0.03600259 +H 5.30429000 7.50102000 0.62952200 -0.06301576 0.02167609 0.03591024 +H 10.03630000 0.67097800 4.24784000 -0.06319988 -0.02166420 0.03591693 +H 11.28430000 15.67300000 0.62952200 -0.06333700 0.02196701 0.03614008 +H 11.77581366 12.04470000 0.06069122 0.02204984 0.09425931 0.09449801 +H 10.52780000 4.29927000 3.67901000 0.02216029 -0.09315364 0.09336495 +H 5.79581366 3.87272000 0.06069122 0.02221354 0.09334265 0.09356756 +H 4.54780000 12.47130000 3.67901000 0.02212015 -0.09425675 0.09444005 +24 +Lattice="5.702202924576 0.0 0.0 0.0 8.7594070997132 0.0 0.0 0.0 13.228742675878" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-70.06769463025557 stress="-0.12074503478302842 0.026636847123014742 0.007861539496714793 0.026636847123014742 -0.06792579703046193 -0.006740372245321917 0.007861539496714793 -0.006740372245321917 -0.04461576598921493" pbc="T T T" +Rb 1.50824010 9.22950218 11.22439203 7.16784975 -4.06868225 -1.29708200 +Rb 5.07912241 4.68586111 2.72075774 -1.02262666 -0.00805146 -1.21978525 +Rb 3.92610540 3.80068542 8.91063703 -1.07033871 0.24633267 -0.60004223 +Rb 0.38777108 0.86387522 4.98875848 3.96819007 -3.44390073 -4.33231681 +Ag 3.30252383 7.61653663 7.58546051 -4.42700830 -0.24323776 -1.95526819 +Ag 5.73311970 5.36930508 5.98118509 -1.72112045 -0.36161307 -0.51150394 +Ag 3.09740925 3.11000941 12.80367092 1.45585531 0.59689025 -2.20505991 +Ag 0.14491011 1.39559667 0.90826405 -0.43582294 -0.45865382 0.29740555 +Se 1.19143037 7.65488368 1.34804017 -4.44577107 -0.73121050 0.60590435 +Se 4.30606518 5.40660480 12.13036001 -9.64587398 1.66773499 0.82150253 +Se 4.67375972 2.88098720 5.28186433 -3.21480235 4.20751683 1.01215299 +Se 1.55838751 1.05870956 7.81298766 2.27158404 0.66032659 0.45473108 +Se 0.71995267 6.13192614 8.17400540 8.51072984 -8.33219305 -3.05791400 +Se 2.94975390 6.94950312 4.84389294 5.00968073 6.98980825 2.70346992 +Se 5.06904651 1.36501493 11.67578480 -7.43503916 3.23288293 1.79941359 +Se 2.20945233 2.60054737 1.61578902 -4.00740264 3.36746232 0.09479237 +Se 0.55711612 5.15993912 11.98187908 8.80905586 -1.50652608 -0.30111788 +Se 3.25096907 7.80796265 0.94825624 3.94742487 0.70049724 -0.65746700 +Se 5.03955504 0.90527948 7.35680575 -1.91185491 0.25383405 2.71975091 +Se 2.17960293 4.15955964 5.76948475 1.19785566 -3.59585295 0.76185881 +Se 5.19898503 7.51469242 8.69608119 -5.86983390 8.04266182 6.30972437 +Se 1.89459240 5.48157100 3.95079137 -2.73106563 -3.91226801 -3.17638185 +Se 0.49512483 3.15386283 10.64517314 1.66045489 0.45154880 -0.30638611 +Se 3.53671494 1.15938406 2.32629804 3.93987969 -3.75530706 2.03961867 +14 +Lattice="7.6253968806699 0.0 0.0 -3.8126984403349 6.6037874126353 0.0 0.0 0.0 2.9108972585767" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-118.59180710455985 stress="-0.001624116184800661 1.2296835292475542e-14 -0.0 1.2296835292475542e-14 -0.0016241161848128672 -0.0 -0.0 -0.0 -0.0014413435654248073" pbc="T T T" +Si -1.60046580 5.06816225 0.07858666 0.00077813 0.00049819 0.00010749 +Si 3.58892436 3.92012517 1.53403529 0.00082051 -0.00042478 0.00010749 +Si 1.37669172 5.45575033 0.07858666 0.00004238 -0.00092298 0.00010749 +Si 0.22377408 2.68366224 0.07858666 -0.00082051 0.00042478 0.00010749 +Si 5.41316424 1.53562516 1.53403529 -0.00077813 -0.00049819 0.00010749 +Si 2.43600672 1.14803708 1.53403529 -0.00004238 0.00092298 0.00010749 +N 2.77966137 4.42463190 0.07858769 -0.00078020 0.00080597 -0.00001379 +N 1.40897587 6.40884601 1.53403632 0.00030789 0.00107866 -0.00001379 +N 6.25471139 1.98421410 0.07858769 0.00108810 0.00027269 -0.00001379 +N 2.40372257 0.19494141 0.07858769 -0.00030789 -0.00107866 -0.00001379 +N 1.03303707 2.17915551 1.53403632 0.00078020 -0.00080597 -0.00001379 +N -2.44201295 4.61957331 1.53403632 -0.00108810 -0.00027269 -0.00001379 +N 0.00000000 4.40252494 0.07863653 0.00000000 0.00000000 -0.00028112 +N 3.81269844 2.20126247 1.53408516 0.00000000 0.00000000 -0.00028112 +7 +Lattice="6.7231266779949 1.8075021349917 0.017140083685786 -6.7231266779949 1.8075021349917 -0.017140083685786 -2.965603121014 0.0 5.7675752762904" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-random split=val energy=-16.05263236513565 stress="-0.08511333526892773 8.982547473253339e-18 -0.023217782502762758 8.982547473253339e-18 -0.1603963810783007 -0.0 -0.023217782502762758 -0.0 -0.15339769278964965" pbc="T T T" +Dy 0.00000000 0.00000000 0.00000000 3.18308046 0.00000000 -1.53997506 +Kr 7.98303751 0.00000000 4.04063868 0.50660714 0.00000000 -2.82031546 +Pd 9.22073940 1.80750213 1.77835684 1.64348601 0.00000000 -0.14962144 +Pm 5.72611551 0.00000000 5.63956510 -2.15936681 0.00000000 -0.33763153 +I 11.47766140 1.80750213 0.17943043 -0.98595074 0.00000000 5.68027457 +Ni 10.30844676 0.00000000 3.14385046 1.53531429 0.00000000 -0.02153704 +Au 6.89533016 1.80750213 2.67514507 -3.72317035 0.00000000 -0.81119404 +14 +Lattice="4.5133621626022 3.280773800258 -0.074405815514753 -4.5133621626022 3.280773800258 0.074405815514753 -3.4134135598316 -1.6961034168152e-20 7.1189002094025" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-81.57025140309997 stress="0.007707265644771306 2.2081495003023026e-19 -0.00016392755444748021 2.2081495003023026e-19 0.00922611563302279 1.7816970694371418e-19 -0.00016392755444748021 1.7816970694371418e-19 0.006559102846753666" pbc="T T T" +Ca -1.70670678 0.00000000 3.55945010 0.00000000 0.00000000 0.00000000 +Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr -0.85335339 3.43911272 1.77972505 -0.00000000 0.01591909 -0.00000000 +Cr -2.56006017 3.12243488 5.33917516 0.00000000 -0.01591909 0.00000000 +F -0.82767223 3.04045799 6.02105324 -0.21541249 0.00906585 -0.09085875 +F 0.87903455 3.52108961 2.46160313 -0.21541249 -0.00906585 -0.09085875 +F 4.73427622 3.04045799 4.50848545 0.21541249 0.00906585 0.09085875 +F 6.44098300 3.52108961 0.94903534 0.21541249 -0.00906585 0.09085875 +F -1.30904615 2.12105273 2.99906842 0.01471391 0.20345747 -0.09680380 +F -3.01575293 4.44049487 6.55851853 0.01471391 -0.20345747 -0.09680380 +F 8.62906369 2.12105273 0.41157005 -0.01471391 0.20345747 0.09680380 +F 6.92235692 4.44049487 3.97102015 -0.01471391 -0.20345747 0.09680380 +F -0.85335339 5.40851711 1.77972505 -0.00000000 -0.11855465 -0.00000000 +F -2.56006017 1.15303049 5.33917516 0.00000000 0.11855465 0.00000000 +5 +Lattice="-1.7033903481546 1.7033903481546 6.6442312716585 1.7033903481546 -1.7033903481546 6.6442312716585 1.7033903481546 1.7033903481546 -6.6442312716585" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-19.02527022855884 stress="2.4620525404615243e-05 2.152262750519298e-20 6.732165932609671e-21 2.152262750519298e-20 2.4620525404615263e-05 7.947337398147189e-21 6.732165932609671e-21 7.947337398147189e-21 -9.189605957612329e-06" pbc="T T T" +Na 1.70339035 1.70339035 2.33702143 0.00000000 -0.00000000 0.00017483 +Na 0.00000000 0.00000000 4.30720984 -0.00000000 0.00000000 -0.00017483 +Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 1.70339035 1.70339035 4.67545001 -0.00000000 0.00000000 0.00281797 +O 0.00000000 0.00000000 1.96878126 0.00000000 0.00000000 -0.00281797 +4 +Lattice="3.9885885046368 -8.7181913957267e-16 -4.1111494130671e-33 -1.9942942522684 3.4542189702205 4.1111494130671e-33 0.0 0.0 3.1068496246216" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-18.328304541200055 stress="-5.697985300370844e-05 -1.4582057586450228e-20 -0.0 -1.4582057586450228e-20 -5.697985300457235e-05 -0.0 -0.0 -0.0 -0.00015176998361094633" pbc="T T T" +Li 0.00000000 2.30281265 0.77671241 0.00000000 -0.00000000 0.00000000 +Li 1.99429425 1.15140632 2.33013722 -0.00000000 0.00000000 0.00000000 +B 0.00000000 0.00000000 0.77671241 -0.00000000 -0.00000000 0.00000000 +B 0.00000000 0.00000000 2.33013722 0.00000000 0.00000000 0.00000000 +24 +Lattice="4.0700213788102 2.3498279387291 14.563092484746 -4.0700213788102 2.3498279387291 14.563092484746 0.0 -4.6996558773581 14.563092484746" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-73.53570328690694 stress="-0.027893061020466476 -0.001557236287462269 0.005096234037691865 -0.001557236287462269 -0.025960499806081706 0.0054632383675179245 0.005096234037691865 0.0054632383675179245 -0.029938399400352728" pbc="T T T" +Ba 2.78568355 3.30873343 12.98116036 -4.16933148 2.95089475 -3.69070456 +Ba 4.90811277 4.55744626 20.44530682 -1.99032126 0.86997263 0.39281961 +Ba 1.96738038 4.47010328 8.86057957 1.07397204 -0.97617709 0.30643506 +Ba 4.44870022 4.72664854 15.93061409 0.58991075 -0.29352726 0.53925202 +Ba 2.13527682 1.59933879 16.01827151 -0.88317194 0.25375450 0.17920732 +Ba -1.18955332 2.80705879 8.78056401 -2.23746767 -0.82406974 0.76452522 +Ba 5.19978230 0.40176303 16.07545156 2.38846975 2.76636111 0.21082464 +Ba -0.40452056 6.74300207 9.05492630 -0.84612472 0.60443262 -1.14080637 +Ba 4.10090161 -0.00857231 13.02625905 -4.20774016 -0.93131119 3.34936695 +Ba 5.80701729 0.95631096 20.45392837 0.75452998 -1.54245925 -0.73476657 +Ba 1.42214859 1.54463186 19.84264512 0.30031155 -0.20959657 0.46653882 +Ba 6.16953050 3.21030849 12.63590704 1.17953496 0.06461954 0.80122061 +In -1.04876246 3.57956670 18.55019691 -0.08804765 -3.65010473 -1.91059564 +In 5.91331437 0.08274307 11.20722557 4.90871053 0.09225023 -3.09473445 +In -3.16154683 5.65928877 10.73996460 -0.18629050 -0.72315360 0.60631816 +In -0.68696131 6.04993900 18.40136517 -0.83309077 3.60814438 0.17172739 +In 0.90544549 1.35706845 11.13778487 -0.00379783 0.28824733 -0.41212137 +In 1.89022719 4.95082396 18.33269007 0.66870826 -0.62819096 0.22856655 +In -0.02018968 4.63481646 20.87196668 1.08172980 0.30287562 1.17237434 +In -0.14714701 -0.02208391 13.54488952 -0.11851292 0.11462702 -0.38766180 +In -0.03703894 4.84574385 15.89914361 -0.54502749 -2.47416779 -0.80886266 +In 0.28474477 -0.24303035 8.28459523 -0.85225197 0.72939878 0.73576106 +N 4.17340850 2.56897606 14.28775971 2.98229402 -2.27378124 3.61924567 +N -0.15354945 -0.38860900 22.02722897 1.03300473 1.88096088 -1.36392999 +18 +Lattice="3.4599912452766 1.9976268768685 4.4968187119447 -3.4599912452766 1.9976268768685 4.4968187119447 0.0 -3.995253753737 4.4968187119447" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-85.96977398197123 stress="0.0002069121477326036 7.354854485780173e-21 -7.942605105522743e-21 7.354854485780173e-21 0.00020691214773281842 -1.5337718469804021e-15 -7.942605105522743e-21 -1.5337718469804021e-15 -0.00019073742008816186" pbc="T T T" +Zn 0.00000000 3.99525375 2.24840936 0.00000000 -0.00000000 -0.00000000 +Cu 3.45999125 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Cu 1.72999562 2.99644032 0.00000000 0.00000000 -0.00000000 -0.00000000 +Cu 1.72999562 4.99406719 4.49681871 0.00000000 -0.00000000 -0.00000000 +H 4.83380451 2.79079834 3.31207365 -0.00173524 -0.00100184 -0.00912848 +H 3.45999125 0.41128396 3.31207365 -0.00000000 0.00200368 -0.00912848 +H 2.08617798 2.79079834 3.31207365 0.00173524 -0.00100184 -0.00912848 +H 2.08617798 5.19970917 1.18474506 0.00173524 0.00100184 0.00912848 +H 0.00000000 1.58634292 1.18474506 -0.00000000 -0.00200368 0.00912848 +H -2.08617798 5.19970917 1.18474506 -0.00173524 0.00100184 0.00912848 +Cl 0.00000000 3.99525375 6.59776105 -0.00000000 -0.00000000 0.00946019 +Cl 0.00000000 3.99525375 11.38951380 0.00000000 -0.00000000 -0.00946019 +O -1.29717860 3.24632734 3.73014287 0.01655482 0.00955793 0.04148732 +O 0.00000000 5.49310659 3.73014287 0.00000000 -0.01911586 0.04148732 +O 1.29717860 3.24632734 3.73014287 -0.01655482 0.00955793 0.04148732 +O 1.29717860 4.74418017 0.76667584 -0.01655482 -0.00955793 -0.04148732 +O 0.00000000 2.49740092 0.76667584 0.00000000 0.01911586 -0.04148732 +O -1.29717860 4.74418017 0.76667584 0.01655482 -0.00955793 -0.04148732 +36 +Lattice="7.3060902833655 0.0 0.0 0.0 14.008902719968 0.0 0.0 0.0 8.1663681622053" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-95.0093496148329 stress="-0.03318908407461003 -0.010102302445161401 -0.0025484366376293623 -0.010102302445161401 -0.027775476544105972 -0.0016222918944919452 -0.0025484366376293623 -0.0016222918944919452 -0.02639065301261485" pbc="T T T" +Na 0.77388736 5.40257672 1.16986583 -0.04775230 -0.00412568 -0.33148214 +Na 0.36483590 1.88039010 5.15624097 -0.25178940 -1.54502468 -1.80038463 +Na 4.13086301 5.90218268 3.28584834 0.41274032 -1.19615553 -0.34636415 +Na 3.84301878 1.62133220 7.10267204 0.37169452 0.02480200 0.67451595 +Na 7.25233578 12.20120372 3.19325169 -0.81670554 1.53557963 -0.07082632 +Na 7.08785514 8.97269875 7.37869700 -0.21289436 -1.98273670 -1.24324568 +Na 2.54744716 12.20477068 1.20274224 0.51601544 1.78991767 -1.50395616 +Na 3.36721328 8.17939358 5.39930831 -0.65545775 0.34145665 -0.78300839 +Hg 1.56133434 2.63546862 2.45881393 1.09720112 2.25360897 -0.77715672 +Hg 1.96175339 4.32583648 6.27009461 3.00211127 0.50589881 -1.71232747 +Hg 5.61993508 2.79234958 2.30535411 -4.30778513 -4.14542844 -3.55231190 +Hg 5.42007469 4.19576523 5.75903763 1.68042581 0.04905306 1.16055676 +Hg 5.42166001 9.67302505 1.82440062 -2.53993780 -1.66228951 0.88817312 +Hg 5.45331889 11.17572427 5.79788243 0.77522434 1.87758486 -1.16896571 +Hg 1.53580748 10.08922966 2.39071615 1.00594148 -2.47160373 1.06508511 +Hg 1.99382352 11.11234254 6.62655356 -2.13323140 1.43830314 -1.45726367 +Hg 3.42966824 7.34532068 -0.00703693 -1.12696318 -0.86206847 -0.56520552 +Hg 3.31335534 0.02881062 4.38824777 0.85622742 0.06318021 -0.73215643 +Hg 0.16590905 7.08985199 4.08347629 -1.03589675 -0.34736330 0.77511761 +Hg 0.12980143 0.04107534 -0.00913283 -1.94567402 0.40803156 0.83338490 +S 3.66587645 3.98488838 1.15476175 -0.94701357 -0.85490079 -0.03346063 +S 3.62661014 3.14177818 4.74893289 -1.15190931 -0.78414460 -0.20250422 +S 6.94450176 4.05535700 3.28388763 4.32809245 3.09267627 2.73063590 +S 7.75918921 3.02455943 7.13205462 -3.70464635 -0.97914600 3.21183772 +S 3.63112277 10.96647590 2.94612031 1.43153988 -0.65222922 1.50890925 +S 3.96317134 10.16543009 7.12861943 0.35152182 -1.85634166 2.01342039 +S -0.08324640 10.62377531 0.87781976 1.19298826 2.39967610 -1.03257888 +S 0.19353246 10.27139328 4.85041473 0.96014908 -0.69957109 0.79916557 +S 1.64356227 0.36954707 2.53084201 0.52513103 -1.98627146 1.11695650 +S 1.56839961 6.49614021 6.87507369 -0.16154276 2.80279051 0.51525924 +S 5.51469134 0.10285001 1.41139363 0.33291002 0.89737941 -0.32687952 +S 5.32671106 6.59685779 5.41925811 1.96398534 0.91224287 0.02377619 +S 5.29728784 6.98076618 1.17990816 1.73697465 1.39528717 0.88003301 +S 5.70796765 13.61253537 5.08760589 -1.11710795 -0.09589072 0.26502438 +S 2.13135185 7.18310696 2.81460031 -1.24201496 1.45008044 -0.15218784 +S 1.89961282 13.78415651 6.76267056 0.85744829 -1.11225775 -0.66958563 +124 +Lattice="9.9434 0.0 0.0 0.0 14.1356 0.0 -3.51984617496 0.0 8.62167844185" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-781.1662344270553 stress="0.0008721615799506316 -0.0009436213750315796 -0.0037811105503499478 -0.0009436213750315796 0.010539684500676612 -0.0028778671211384258 -0.0037811105503499478 -0.0028778671211384258 -0.004352425235670416" pbc="T T T" +O 4.24216000 8.47121000 7.32028000 0.97008461 0.20083160 0.23100876 +O 0.00893495 1.19103000 5.39050000 1.18304984 -0.82425515 -0.25439921 +O 1.56236000 5.71830000 1.30842000 -0.31731299 -0.56920165 -0.31586687 +O 6.56414000 12.85080000 3.04866000 0.18203477 -0.25300009 -0.17158592 +O 2.73246000 7.09336000 6.66632000 -0.67234542 -0.43922424 -0.45128034 +O 1.72218000 0.01409950 6.12313000 0.09819807 0.34450703 -0.06424951 +O 3.38589000 6.61253000 2.09270000 -0.68450586 0.03437963 -1.27104168 +O 4.67935000 13.64110000 2.35056000 -0.07006167 0.68839989 1.03763764 +O 7.96835000 2.40033000 3.24858000 0.67977957 -0.22124696 -0.99628351 +O 0.03532760 9.74881000 0.80050100 -0.34500065 -0.77415599 1.73631292 +O -1.59897000 11.86720000 5.55351000 -0.82671447 -1.28702236 1.03536674 +O 6.38894000 4.67401000 7.73503000 1.05837419 -1.25509665 -1.69229467 +O 7.43040000 1.15352000 1.15515000 0.37299093 0.12014494 0.36389101 +O 0.62453700 8.34144000 3.00262000 0.03651355 0.80218004 -0.57131211 +O -1.34647000 13.11750000 7.59137000 -0.62999822 -0.37844778 0.69703660 +O 5.84429000 5.81594000 5.52840000 0.93115646 -0.98003160 0.73518313 +O 1.42808000 2.12448000 2.69467000 0.56403050 -0.48602662 -0.06785578 +O 6.72598000 9.20113000 1.47952000 0.33198164 1.62268878 -0.19674118 +O 5.28467000 12.15890000 6.00949000 -0.20347248 -1.39510750 -0.48217545 +O -0.16793800 4.90514000 7.09399000 -1.29229549 -2.32784982 0.22951183 +O 2.23235000 3.44470000 4.58938000 1.09703154 0.60883918 2.17444061 +O 2.24431000 10.48530000 8.25432000 -0.27759674 1.83262439 -1.70579860 +O 4.52089000 11.07400000 3.86353000 -0.36145323 -0.93989522 0.12231826 +O 3.99287000 3.65586000 0.48774100 -0.29859849 -0.00645623 -0.38469675 +N 8.20391000 5.59250000 1.67680000 -0.96463916 0.12750416 -0.21789908 +N 0.06463330 12.61620000 2.44604000 -2.82658084 -0.25304052 -1.96525520 +N -1.76174000 8.63252000 7.09802000 -0.97924330 -0.98644945 -1.44640616 +N 6.62279000 1.42927000 5.96927000 -1.09299262 0.59847367 -0.09285140 +N 6.91829000 4.99606000 1.50311000 2.94808823 -0.50023589 1.35871392 +N 1.10847000 11.84210000 2.76492000 -0.41647913 -0.00592932 -0.44693810 +N -0.62409900 9.21974000 7.51044000 -0.14228011 1.50178978 -1.47397275 +N 5.33733000 2.02982000 5.76814000 1.62740961 -0.61981609 0.71286449 +N 3.62245000 7.41539000 7.44947000 -0.49733532 0.19013351 0.18006435 +N 0.89857700 0.30756400 5.25527000 -0.81195258 -0.09857111 -0.04274102 +N 2.46716000 6.52942000 1.22830000 0.92705944 1.71704777 0.82176959 +N 5.59777000 13.61810000 3.18449000 0.95439107 -0.20433294 0.23037854 +N 8.62618000 2.59263000 2.17472000 -0.18690253 1.72473564 2.04213418 +N -0.55157900 9.88061000 1.92762000 0.37515229 -0.99333498 0.32154133 +N -2.24252000 11.45640000 6.60372000 1.63688621 1.60385226 -2.05546040 +N 7.01763000 4.33165000 6.66617000 -0.60558586 1.79653968 -0.35604468 +N 8.43035000 2.09068000 1.02757000 -0.41078387 -0.97737692 -0.37299397 +N -0.34511200 9.28968000 3.10018000 -0.24537415 0.45612193 -1.49564430 +N -2.24824000 12.10080000 7.69791000 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1.45417000 25.71830000 0.03862866 -0.04768979 0.16858694 +H -0.62192600 3.92329000 16.55410000 -0.03963309 -0.04844344 -0.16958343 +6 +Lattice="6.7238263334377 0.0 0.0 0.0 4.5906653532363 0.0 0.0 0.0 5.2133200350614" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-11.252217451879915 stress="-4.836219237431539e-05 -0.0 -0.0 -0.0 0.0001103975835248661 -0.0 -0.0 -0.0 -3.5742031726035235e-05" pbc="T T T" +Xe 3.36191317 2.29533268 2.60666002 0.00000000 0.00000000 0.00000000 +Xe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +F 5.37120207 3.07095418 0.00000000 0.00111158 -0.00143455 0.00000000 +F 1.35262427 1.51971118 0.00000000 -0.00111158 0.00143455 0.00000000 +F 2.00928890 3.81504385 2.60666002 0.00111158 0.00143455 0.00000000 +F 4.71453743 0.77562150 2.60666002 -0.00111158 -0.00143455 0.00000000 +8 +Lattice="-2.4407047616318 -1.737152746407 4.6417851562111 -5.1216754250135 0.007095046768988 -0.0062796987725518 -2.4585388602539 -4.581388211675 0.022063179703563" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-36.34831566411958 stress="-0.0009856812669776763 -0.0021294337224865953 0.0019900401648655086 -0.0021294337224865953 0.0015091237544209307 -0.0015808918605006014 0.0019900401648655086 -0.0015808918605006014 -0.00030808002935972924" pbc="T T T" +Cu 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Sn 2.56975476 1.41857021 2.31300084 -0.00000000 0.00000000 0.00000000 +F 4.44741398 4.50241870 3.39703004 0.01653715 -0.14956063 0.10914376 +F 3.15063440 2.91610993 1.20690846 -0.01653715 0.14956063 -0.10914376 +F 6.65910133 6.18711316 3.45035315 -0.04034536 0.00267297 -0.03413366 +F 0.93894706 1.23141547 1.15358534 0.04034536 -0.00267297 0.03413366 +F 6.01796393 4.70780045 1.11249381 -0.00638158 0.04432357 0.03753250 +F 1.58008445 2.71072818 3.49144468 0.00638158 -0.04432357 -0.03753250 +2 +Lattice="3.7453035280858 0.0 0.0 0.0 3.7453035280858 0.0 0.0 0.0 3.7453035280858" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-random split=val energy=0.5515399023988721 stress="-0.0777484941384131 -0.0 -0.0 -0.0 -0.0777484941384131 -0.0 -0.0 -0.0 -0.0777484941384131" pbc="T T T" +Na 1.87265176 1.87265176 1.87265176 0.00000000 0.00000000 0.00000000 +Rn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +34 +Lattice="6.8119 0.0 0.0 2.25336027065 6.65917964172 0.0 1.45305265695 3.08451803558 7.83014115801" Properties=species:S:1:pos:R:3:forces:R:3 subset=SHIFTML-molcrys split=val energy=-215.8217179431631 stress="-0.0021765913660177117 0.008851845534183344 0.0046327814873996075 0.008851845534183344 0.02197136742481931 -0.0018091256278150436 0.0046327814873996075 -0.0018091256278150436 0.019152349323252" pbc="T T T" +O 3.63736000 4.15024000 2.04600000 -0.41019141 -0.82799756 -0.22124069 +O 6.88095000 5.59346000 5.78413000 0.41019141 0.82799756 0.22124069 +O 3.22835000 2.03388000 2.53673000 -0.07527015 0.68934088 -0.54723146 +O 7.28997000 7.70982000 5.29341000 0.07527015 -0.68934088 0.54723146 +N 3.50370000 4.90435000 6.39545000 0.08820340 0.09708794 0.21429807 +N 7.01461000 4.83935000 1.43470000 -0.08820340 -0.09708794 -0.21429807 +N 4.37310000 6.79372000 7.25192000 -0.17319020 -0.53494096 -0.13701913 +N 6.14522000 2.94998000 0.57822800 0.17319020 0.53494096 0.13701913 +N 3.23405000 2.99950000 1.73527000 0.22130065 0.17022375 0.28920308 +N 7.28425000 6.74420000 6.09486000 -0.22130065 -0.17022375 -0.28920308 +C 3.93943000 6.20703000 6.14375000 -0.10151904 -0.19613771 0.38344032 +C 6.57889000 3.53667000 1.68640000 0.10151904 0.19613771 -0.38344032 +C 2.78397000 2.77262000 0.41100900 0.08276161 -0.06204754 -0.09942570 +C 7.73434000 6.97108000 7.41913000 -0.08276161 0.06204754 0.09942570 +C 3.68455000 4.66907000 7.73783000 -0.01130397 0.09028771 -0.26240103 +C 6.83376000 5.07463000 0.09231170 0.01130397 -0.09028771 0.26240103 +C 2.96057000 3.93939000 5.43923000 0.22630966 0.37690019 0.37618761 +C 7.55775000 5.80431000 2.39091000 -0.22630966 -0.37690019 -0.37618761 +Cl 4.03059000 6.76886000 0.60698600 0.16902099 0.42212527 -0.18393399 +Cl 6.48773000 2.97485000 7.22315000 -0.16902099 -0.42212527 0.18393399 +C 3.85933000 6.83734000 4.80272000 0.05953961 -0.24055396 0.28535631 +C 6.65898000 2.90635000 3.02742000 -0.05953961 0.24055396 -0.28535631 +H 3.30589000 2.93486000 5.71583000 0.04668517 -0.05288516 -0.00345337 +H 7.21242000 6.80884000 2.11431000 -0.04668517 0.05288516 0.00345337 +H 1.86287000 3.97626000 5.46230000 -0.10136953 0.00529746 0.00190549 +H 8.65545000 5.76744000 2.36784000 0.10136953 -0.00529746 -0.00190549 +H 3.32310000 4.18252000 4.43313000 0.03768567 -0.00422325 -0.07073742 +H 7.19520000 5.56118000 3.39702000 -0.03768567 0.00422325 0.07073742 +H 4.56060000 7.67690000 4.75365000 0.07341899 0.06127179 -0.00996791 +H 5.95771000 2.06679000 3.07649000 -0.07341899 -0.06127179 0.00996791 +H 4.11234000 6.13029000 4.00009000 0.03781317 -0.03843799 -0.03397171 +H 6.40597000 3.61341000 3.83005000 -0.03781317 0.03843799 0.03397171 +H 2.84328000 7.21497000 4.61038000 -0.10509993 0.04134317 -0.01285323 +H 7.67503000 2.52874000 3.21976000 0.10509993 -0.04134317 0.01285323 +48 +Lattice="4.262246 1.536524 0.0 0.0 13.359794 0.0 -0.6475778996341292 1.7963503987678058 33.30744832" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-surfaces split=val energy=-254.9458960499178 pbc="T T F" +Be 2.61260432 6.11255236 12.54221154 0.02273912 -0.06341324 1.06262034 +Be 3.63590440 9.95386303 14.71588046 -0.03599435 0.09974635 -0.18175427 +Be 0.39695849 12.25864970 16.88954937 -0.01287264 0.03558788 0.02308873 +Be 1.42025857 2.74016636 19.06321829 0.06812416 -0.18945810 0.59162915 +Be -0.22647953 3.91196118 20.16835049 0.21032731 -0.36885973 -0.27817771 +Be 0.96586622 7.28434718 13.64734374 0.34915555 -0.21434551 -0.00025490 +Be 1.98916630 11.12565784 15.82101266 -0.10153165 -0.09285556 -0.29758738 +Be 3.01246638 14.96696851 17.99468157 0.12683818 0.01832737 0.15264842 +Be 3.74069987 6.26698607 16.46011049 0.06740654 0.12977396 0.04327859 +Be 0.50175395 8.57177273 18.63377940 -0.09500235 -0.07807097 0.25650770 +Be 1.52505404 12.41308340 20.80744832 0.03474248 0.31198636 -0.26362530 +Be 2.71739979 2.42567540 14.28644157 -0.09115985 0.04742867 0.07688233 +Be 1.64545606 5.51165838 16.46011049 -0.13474106 0.05696837 0.04336915 +Be 2.66875614 9.35296905 18.63377940 0.12290713 0.00049118 0.25656348 +Be 3.69205623 13.19427972 20.80744832 -0.22567651 0.21785863 -0.26369343 +Be 0.62215598 1.67034772 14.28644157 0.03970461 0.09463095 0.07684706 +Be -0.00128204 6.68345320 17.56524269 0.01910241 -0.05271091 0.13351079 +Be 1.02201804 10.52476386 19.73891160 0.04647802 -0.12916132 0.16368749 +Be 2.21436379 13.89714986 13.21790485 0.12008141 -0.33306504 0.89038555 +Be 3.23766387 4.37866653 15.39157377 0.02118627 -0.05877570 -0.19199148 +Be 1.94052266 4.69315749 20.16835049 0.07312737 -0.41814684 -0.27818382 +Be 3.13286841 8.06554349 13.64734374 -0.13232350 -0.38761251 -0.00020605 +Be -0.10607751 10.37033016 15.82101266 0.13744734 -0.00668526 -0.29745472 +Be 0.91722257 14.21164083 17.99468157 -0.10934975 -0.06678096 0.15278615 +Be 1.52854739 2.43977832 12.50000000 -0.29150201 0.80894516 0.73155370 +Be 2.55184747 6.28108899 14.67366892 0.00243270 -0.00693446 -0.32128615 +Be 3.57514755 10.12239966 16.84733783 0.02547607 -0.07034972 0.07991448 +Be 0.33620164 12.42718632 19.02100675 -0.03737100 0.10374889 0.37407683 +Be 0.05947481 6.51491657 15.43378531 0.00492137 -0.01365852 -0.26750632 +Be 1.08277489 10.35622724 17.60745423 0.00124432 -0.00339370 -0.09087324 +Be 2.10607497 14.19753790 19.78112314 0.05327159 -0.14796052 0.32018644 +Be 3.29842072 4.21012990 13.26011639 -0.09994325 0.27652466 -0.79225896 +Be 0.70948826 4.71180978 18.31423049 -0.01943338 0.05366663 0.03584132 +Be 1.73278835 8.55312045 20.48789941 0.02188963 -0.06046390 -0.49565827 +Be 2.92513410 11.92550645 13.96689266 -0.06501207 0.17993396 0.24509314 +Be -0.31381182 0.87049911 16.14056157 -0.00497329 0.01358497 -0.11481783 +Nb 3.31405256 4.16676790 18.05127584 -0.00155841 0.00539123 0.65228389 +Nb 0.07510664 6.47155457 20.22494476 -0.45664089 1.26822664 -0.09861639 +Nb 1.26745239 9.84394057 13.70393801 -0.11562193 0.32148905 0.22573251 +Nb 2.29075247 13.68525123 15.87760693 -0.05493933 0.15196096 -0.64359610 +Nb 2.36716997 6.79337566 18.57718513 -0.03575434 0.09950286 0.63440904 +Nb 3.39047006 10.63468633 20.75085405 0.12559073 -0.35008361 -0.36175904 +Nb 0.32056981 12.47054833 14.22984730 0.26124710 -0.72332325 -0.40487386 +Nb 1.34386989 2.95206499 16.40351622 0.12038974 -0.33388804 0.11320825 +Nb -0.39833465 1.10496145 20.48789941 -0.02430413 0.06721930 -1.75701393 +Nb 0.79401110 4.47734745 13.96689266 0.02937354 -0.08027955 0.02466379 +Nb 1.81731118 8.31865811 16.14056157 -0.22193091 0.61516667 -0.23799269 +Nb 2.84061126 12.15996878 18.31423049 0.26243192 -0.72788377 0.27841353 +18 +Lattice="4.5834268647661 0.0 0.0 0.0 4.5834268647661 0.0 0.0 0.0 9.1311874313882" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-127.80235111015645 stress="0.06553500133932137 -0.0 -0.0 -0.0 0.06553500133932137 -0.0 -0.0 -0.0 0.04012352302401685" pbc="T T T" +Mn 2.29171343 2.29171343 1.53715648 0.00000000 0.00000000 0.16511747 +Mn 2.29171343 2.29171343 7.59403095 0.00000000 0.00000000 -0.16511747 +Mn 0.00000000 0.00000000 6.10275020 0.00000000 0.00000000 0.16511747 +Mn 0.00000000 0.00000000 3.02843723 0.00000000 0.00000000 -0.16511747 +Te 2.29171343 2.29171343 4.56559372 0.00000000 0.00000000 0.00000000 +Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 0.81418121 3.76924565 4.56559372 -0.63137398 0.63137398 -0.00000000 +O 3.10589465 3.10589465 0.00000000 -0.63137398 -0.63137398 0.00000000 +O 3.76924565 0.81418121 4.56559372 0.63137398 -0.63137398 0.00000000 +O 1.47753222 1.47753222 0.00000000 0.63137398 0.63137398 -0.00000000 +O 0.91980505 3.66362182 1.64565882 0.31616116 -0.31616116 0.42688381 +O 0.91980505 3.66362182 7.48552861 0.31616116 -0.31616116 -0.42688381 +O 3.21151848 3.21151848 6.21125254 0.31616116 0.31616116 0.42688381 +O 3.21151848 3.21151848 2.91993489 0.31616116 0.31616116 -0.42688381 +O 3.66362182 0.91980505 1.64565882 -0.31616116 0.31616116 0.42688381 +O 3.66362182 0.91980505 7.48552861 -0.31616116 0.31616116 -0.42688381 +O 1.37190839 1.37190839 6.21125254 -0.31616116 -0.31616116 0.42688381 +O 1.37190839 1.37190839 2.91993489 -0.31616116 -0.31616116 -0.42688381 +23 +Lattice="7.5184641575373 3.6662862496749 0.71024077799558 -7.5184641575373 3.6662862496749 -0.71024077799558 0.053563888065876 0.0 5.8569971098994" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-113.10784326661087 stress="-0.0056126009746468525 -2.569868450030874e-20 -0.003911848062409734 -2.569868450030874e-20 0.007386411489121543 -1.9460488731479328e-19 -0.003911848062409734 -1.9460488731479328e-19 -0.0006968120096875233" pbc="T T T" +N 3.17608014 3.66628625 4.84242484 0.21317803 0.00000000 0.08137436 +N 4.39594791 0.00000000 1.72481305 -0.21317803 0.00000000 -0.08137436 +Cd 0.00000000 3.66628625 0.00000000 0.00000000 0.00000000 0.00000000 +Cd 0.02678194 5.27886988 2.92849855 0.00000000 0.25395907 -0.00000000 +Cd 0.02678194 2.05370262 2.92849855 -0.00000000 -0.25395907 -0.00000000 +Cd 5.24362449 3.66628625 6.57692007 -0.11662600 0.00000000 0.05774627 +Cd 2.32840355 0.00000000 -0.00968218 0.11662600 0.00000000 -0.05774627 +O 2.14021887 3.66628625 4.18329158 -0.12280216 -0.00000000 -0.02749909 +O 5.43180917 0.00000000 2.38394631 0.12280216 0.00000000 0.02749909 +O 5.13364833 3.66628625 2.97908335 -0.33537952 -0.00000000 -0.19427327 +O 2.43837972 0.00000000 3.58815454 0.33537952 0.00000000 0.19427327 +O 6.63109223 0.00000000 4.77368596 -0.02012459 -0.00000000 -0.07946413 +O 0.94093582 3.66628625 1.79355193 0.02012459 -0.00000000 0.07946413 +O 0.52922416 1.23544135 5.37782257 -0.12633890 -0.21830355 0.15861335 +O 0.52922416 6.09713115 5.37782257 -0.12633890 0.21830355 0.15861335 +O 7.04280388 4.90172760 1.18941532 0.12633890 -0.21830355 -0.15861335 +O 7.04280388 2.43084490 1.18941532 0.12633890 0.21830355 -0.15861335 +O 6.23851327 3.66628625 3.68700248 0.40453267 -0.00000000 0.10531911 +O 1.33351477 0.00000000 2.88023541 -0.40453267 0.00000000 -0.10531911 +O 3.72847564 2.58270032 5.21850105 -0.07602115 0.04285136 -0.03854596 +O 3.72847564 4.74987218 5.21850105 -0.07602115 -0.04285136 -0.03854596 +O 3.84355240 6.24898657 1.34873684 0.07602115 0.04285136 0.03854596 +O 3.84355240 1.08358593 1.34873684 0.07602115 -0.04285136 0.03854596 +12 +Lattice="-2.9408501639957 2.9408501639957 5.3649675723151 2.9408501639957 -2.9408501639957 5.3649675723151 2.9408501639957 2.9408501639957 -5.3649675723151" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-52.72385860935901 stress="-0.0008007230339325494 1.9401111664094117e-19 -5.185363857445358e-20 1.9401111664094117e-19 -0.0008007230339325495 -9.073912547165419e-20 -5.185363857445358e-20 -9.073912547165419e-20 -0.0003871075724755703" pbc="T T T" +Pd 0.00000000 2.94085016 0.00000000 0.00000000 0.00000000 0.00000000 +Pd 2.94085016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pb 0.00000000 0.00000000 2.68248379 0.00000000 0.00000000 0.00000000 +Pb 2.94085016 2.94085016 2.68248379 0.00000000 0.00000000 0.00000000 +F 3.93232590 0.99147573 3.96733473 -0.00089245 -0.00089245 -0.00039863 +F 1.94937443 4.89022460 3.96733473 0.00089245 0.00089245 -0.00039863 +F 4.89022460 3.93232590 3.96733473 0.00089245 -0.00089245 -0.00039863 +F 0.99147573 1.94937443 3.96733473 -0.00089245 0.00089245 -0.00039863 +F 4.89022460 1.94937443 1.39763285 0.00089245 0.00089245 0.00039863 +F 0.99147573 3.93232590 1.39763285 -0.00089245 -0.00089245 0.00039863 +F 3.93232590 4.89022460 1.39763285 -0.00089245 0.00089245 0.00039863 +F 1.94937443 0.99147573 1.39763285 0.00089245 -0.00089245 0.00039863 +32 +Lattice="5.0525405604575 0.0 0.0 0.0 13.854330410774 0.0 0.0 0.0 5.9520646690369" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-166.01582942545065 stress="-0.23243238552901033 -0.0010224588829804474 -0.06008116109239668 -0.0010224588829804474 -0.16813477466493812 -0.04403216466335932 -0.06008116109239668 -0.04403216466335932 -0.18258181651541103" pbc="T T T" +Si 1.14016662 0.70256320 0.25249079 11.23088032 -0.73995576 1.15291356 +Si 1.38996085 5.85480678 2.78454358 10.31375385 0.00585944 4.84641410 +Si 4.49428654 0.56109019 2.33996534 -11.57166196 12.19561193 11.86201130 +Si 4.47323264 6.44020960 5.39605884 -7.37270502 -9.98684448 2.80222727 +Si 3.53206405 7.91908574 2.85008627 -5.21144382 -0.25249215 -5.00871805 +Si 3.47995098 12.93152933 5.28357178 -3.97324421 4.26055320 2.40741608 +Si 0.83092862 7.48419562 0.34574851 5.75943822 4.37599761 3.79436174 +Si 1.24064443 13.06985727 3.25174890 -9.56446293 -11.05763194 -4.06620419 +Ni 2.86497949 6.15863698 1.16822216 -2.60951071 0.36459454 -1.31041540 +Ni 2.10856609 0.41551770 3.97137269 11.79063544 12.39695139 6.28550063 +Ni 4.87763360 6.08306282 2.00324347 -5.52963198 2.74866945 -4.38444318 +Ni 5.15337947 0.94013719 4.74561248 -7.64759558 1.10895385 -6.04738414 +Ni 2.61611754 12.84200499 1.59585902 4.68458356 4.16789187 1.72410142 +Ni 2.69809102 7.77225697 5.10524692 -0.79224915 -1.20215616 -2.29413417 +Ni 0.23373708 13.32613131 1.42105577 3.45723852 -14.68642168 -9.51835262 +Ni -0.12892953 7.62682693 4.07729457 7.71308372 3.84830034 -2.55747236 +Ni 0.17064234 2.11489393 1.10299748 -4.29228502 4.81743359 0.05275687 +Ni 0.39198747 4.57356936 4.11809273 -2.30099754 2.23507506 2.88528948 +Ni 2.34194792 2.26473248 1.80205047 2.67221083 -0.03575753 -1.00852891 +Ni 2.60588818 4.60556511 4.72401893 1.45396606 2.47232841 -0.71427551 +Ni 5.21621659 9.21565366 1.96176897 -11.97159506 -1.62409747 -10.00474273 +Ni 4.90259911 11.81580925 4.78004510 4.96865508 -3.58291082 -1.18966442 +Ni 2.47983037 9.16539134 0.91697684 0.31636992 0.50583981 1.09976192 +Ni 2.45714355 11.52427273 3.93410403 0.18059866 -1.83181834 0.85944219 +As 1.15694175 4.22077920 0.48735774 -0.04023004 0.47932757 0.06217584 +As 0.75934235 2.70290356 3.28669751 1.45397896 -3.59443397 0.29842027 +As 3.88937429 4.23368569 2.58992749 -3.77282511 -1.04681238 -0.92301228 +As 3.25552069 2.70118243 5.34194673 1.51163046 -3.29099464 1.63521286 +As 4.24891776 11.26925644 2.53042156 -0.36606362 0.24459892 -0.12492354 +As 4.21165997 9.50329160 5.21478490 -0.47685164 1.24403733 1.92714223 +As 1.41920907 11.56463599 0.70992943 -1.76991087 -6.34156179 -4.64836900 +As 1.56445608 9.38616367 3.04031605 11.75624066 1.80186481 10.10549273 +6 +Lattice="4.2891333506525 0.0 0.0 0.0 4.2891333506525 0.0 0.0 0.0 7.2353759275746" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-28.050397665379933 stress="0.0031829238080000968 -0.00040271567706123276 -0.010274394558386428 -0.00040271567706123276 0.002979806879562193 -0.009205383691682585 -0.010274394558386428 -0.009205383691682585 -0.1028299279974122" pbc="T T T" +K 0.12458536 2.23217320 2.24694796 -0.06635920 0.03417448 -2.13566286 +K 2.35849504 -0.07770824 6.32506923 -0.35218866 -0.55514270 -7.73148217 +C 0.22726327 2.11344788 4.52983694 -0.61809739 -0.86204919 6.39895996 +C 2.30189710 0.05796338 2.22043388 -0.22511081 0.07312948 1.38049008 +C -0.03031255 1.87579283 5.81558126 0.99108094 0.93902033 -3.82406968 +C 2.38234449 0.01680253 0.97644551 0.27067513 0.37086761 5.91176466 +4 +Lattice="3.9998130419949 4.8142971096872e-15 0.0 -1.9999065210475 3.4639397047123 0.0 -6.7398777354454e-32 -3.8912702250109e-32 5.4898512893557" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-24.919881481799166 stress="-0.007201066207096981 -0.05920143179944857 -0.03640992973365675 -0.05920143179944857 -0.01648907998723978 -0.011156349674752477 -0.03640992973365675 -0.011156349674752477 0.07452428153382926" pbc="T T T" +Mn -0.12668348 0.08261198 2.60651273 3.64345712 2.30757665 1.69929515 +Mn 0.09214335 0.23272485 -0.01750818 -0.75336153 0.36624837 0.95695644 +Sb 0.14249409 2.43043197 1.80469041 -3.72702206 -1.16152271 -3.25301649 +Sb 1.86499358 1.54988401 4.19564723 0.83692648 -1.51230232 0.59676490 +1 +Lattice="-1.5552523563744 1.5552523563744 1.5161853681547 1.5552523563744 -1.5552523563744 1.5161853681547 1.5552523563744 1.5552523563744 -1.5161853681547" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-11.923449109299781 stress="-0.003344968702252446 -6.982432743158299e-09 2.1599472583618177e-07 -6.982432743158299e-09 -0.0033451958334443145 2.9145232410619484e-07 2.1599472583618177e-07 2.9145232410619484e-07 -0.0013026799972403003" pbc="T T T" +Re 0.11038024 -0.00489578 -0.11035090 0.00000000 0.00000000 0.00000000 +20 +Lattice="8.6220479455136 0.0 0.0 0.0 5.1909905858105 0.0 0.0 0.0 6.7322635227737" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-69.70844012965972 stress="-1.9545011039702057e-05 -0.0 -0.0 -0.0 -3.6715303115324395e-05 -0.0 -0.0 -0.0 -4.186565124293777e-05" pbc="T T T" +K 2.69220929 3.89324294 0.99491949 -0.00166091 0.00000000 0.00235844 +K 7.00323326 3.89324294 2.37121228 -0.00166091 0.00000000 -0.00235844 +K 5.92983866 1.29774765 5.73734404 0.00166091 0.00000000 -0.00235844 +K 1.61881468 1.29774765 4.36105125 0.00166091 0.00000000 0.00235844 +Si 3.94985657 3.89324294 4.35011023 0.00033130 0.00000000 0.00122500 +Si 8.26088055 3.89324294 5.74828506 0.00033130 0.00000000 -0.00122500 +Si 4.67219137 1.29774765 2.38215330 -0.00033130 0.00000000 -0.00122500 +Si 0.36116740 1.29774765 0.98397846 -0.00033130 0.00000000 0.00122500 +H 3.63707392 5.01297835 5.39247790 -0.00042673 -0.00050158 -0.00008782 +H 3.63707392 2.77350753 5.39247790 -0.00042673 0.00050158 -0.00008782 +H 7.94809790 5.01297835 4.70591739 -0.00042673 -0.00050158 0.00008782 +H 7.94809790 2.77350753 4.70591739 -0.00042673 0.00050158 0.00008782 +H 4.98497402 2.41748305 1.33978562 0.00042673 -0.00050158 0.00008782 +H 4.98497402 0.17801224 1.33978562 0.00042673 0.00050158 0.00008782 +H 0.67395005 2.41748305 2.02634614 0.00042673 -0.00050158 -0.00008782 +H 0.67395005 0.17801224 2.02634614 0.00042673 0.00050158 -0.00008782 +H 1.14976099 3.89324294 5.40352674 -0.00013783 0.00000000 -0.00137611 +H 5.46078496 3.89324294 4.69486855 -0.00013783 0.00000000 0.00137611 +H 7.47228695 1.29774765 1.32873678 0.00013783 0.00000000 0.00137611 +H 3.16126298 1.29774765 2.03739498 0.00013783 0.00000000 -0.00137611 +34 +Lattice="8.3976475591944 0.0 0.0 -4.1988237796472 7.272576118312 0.0 0.0 0.0 5.4961654230766" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-rattled split=val energy=-132.2002842339407 stress="-0.09500403340255882 -0.0779690895362461 0.021372125763465113 -0.0779690895362461 -0.2782693315693531 0.028866068373872934 0.021372125763465113 0.028866068373872934 -0.14317725140176465" pbc="T T T" +Li 0.01090783 -0.26103578 1.82110595 -0.37272734 0.45882337 0.49164583 +Li 0.07974691 0.31898944 4.55989954 0.46940854 -0.54761816 0.68618077 +As 0.21815422 4.98701904 2.39291295 -12.98893399 16.73526474 -25.75445787 +As 4.43237397 2.31401072 4.40167055 -11.80832172 10.20924286 33.99317516 +H 6.57781503 1.86215849 3.23053641 2.77915641 -3.09643944 0.33810707 +H 3.37318778 4.91794141 2.99328189 -0.38811502 -2.10044744 -0.46024848 +H 2.35647193 0.48159273 3.35139986 -3.13117271 0.08107769 -0.97750998 +H 5.91397157 0.24996101 3.24377446 5.15689078 2.07205927 0.73922527 +H 1.51272133 1.97734138 3.50873328 -0.82592762 -4.95905961 -1.54772931 +H 4.99292828 5.29089414 3.29692973 6.47225361 -2.24239603 0.05155120 +H -2.56509395 5.47540791 0.31717773 -2.58952085 2.62159110 1.80876815 +H 1.00125231 2.38108271 0.53180777 -3.59082079 -2.65713708 -0.82641861 +H 2.01867407 6.82058215 0.12429665 1.90148618 -0.71698003 -0.09354758 +H -1.87129571 6.73121914 0.53807995 -4.27468758 1.30103838 0.96850111 +H 2.40439099 5.57269364 0.63597198 -3.67899534 -7.50554242 4.78855035 +H -0.77969607 2.29304275 0.32805624 -0.04691788 0.92653356 0.39856288 +O 7.07144002 0.89982894 3.45248282 -7.50270589 0.70052227 -2.19951426 +O 4.13452277 5.40056842 3.21492650 -5.96201106 5.07633857 -0.12102037 +O 1.34996648 0.71317157 3.12299301 3.49323614 4.49949880 2.50306353 +O -3.01193240 6.61843438 0.63867809 7.74015378 -4.78353316 -3.30667170 +O 0.02588438 1.75645241 0.25742903 3.63246205 1.39247003 0.72588742 +O 2.81385192 6.15479594 0.16867933 1.60850528 8.69655099 -4.46624788 +F -1.24582159 4.20310326 1.01279190 -0.23243611 0.99415886 0.48814586 +F 1.01394985 3.96352175 1.34334974 6.23419815 -0.68703686 -5.97264674 +F 0.18889550 6.15740834 1.29124326 0.59478211 5.87919655 -4.27395798 +F 5.35395709 3.30638673 3.95419200 16.41070230 15.96629631 -9.22383118 +F 2.88826375 2.89871768 4.12561206 -2.86657740 1.75150339 -1.70765775 +F 4.29850029 1.15004057 3.64860084 -2.25029274 -26.35329852 -17.39882924 +F 0.09676613 3.74564929 2.97970353 -5.80757022 -33.65508612 19.25280531 +F 1.08434763 5.52098492 3.43370300 14.78919717 9.61144292 14.74089542 +F -1.15575153 5.59740829 3.18178857 -3.03779247 1.86785280 1.47653338 +F 4.30095313 4.01171834 0.57453744 -0.04504177 -1.33591506 -1.30132291 +F 2.71775612 1.53700726 0.70513674 1.11315519 0.10239125 -1.10188381 +F 5.58054559 1.74442630 0.62204501 -0.99501921 -0.30336379 -2.71810305 +40 +Lattice="5.695545 2.354069 0.0 0.0 8.067067 0.0 -0.37936131296130765 0.9178434618959778 39.7310558" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D-surfaces split=val energy=-176.0186867006414 pbc="T T F" +Cs 3.28612392 8.18353345 16.22651475 -0.02276671 0.05510535 -0.26781373 +Cs 4.67442855 4.82460495 19.95302950 0.00080262 -0.00192136 0.01310274 +Cs 0.36718817 7.17867445 23.67954425 0.00820658 -0.01985038 0.20380343 +Cs 1.89781930 3.47539495 12.50000000 0.16130632 -0.39070421 0.76005246 +Cs 4.95325482 4.14999987 15.60542896 0.11584562 -0.28028298 -0.00202666 +Cs 0.64601444 6.50406937 19.33194371 -0.00242848 0.00588016 -0.02875475 +Cs 2.03431907 3.14514087 23.05845846 -0.01459923 0.03531988 0.24297783 +Cs 3.42262369 7.85327937 26.78497321 0.05238352 -0.12669419 -0.11489268 +Ni 0.57776456 6.66919641 14.05271448 -0.77874444 1.88420393 -1.08806330 +Ni 1.96606918 3.31026791 17.77922923 0.00359424 -0.00865134 0.04454808 +Ni 3.35437381 8.01840641 21.50574398 -0.00911829 0.02204770 0.03107923 +Ni 4.74267843 4.65947791 25.23225873 0.09432195 -0.22820837 0.73848456 +Ni -0.25871426 0.62594466 27.09551610 0.21187099 -0.51266382 -0.54423279 +Ni 1.27191687 4.98973216 15.91597185 -0.13005996 0.31470106 0.12016701 +Ni 2.66022149 1.63080366 19.64248660 0.00141872 -0.00342843 0.00607700 +Ni 4.04852612 6.33894216 23.36900135 0.00625247 -0.01512928 0.23852714 +F 1.24499545 8.52013674 13.65466998 -0.18963429 -1.07906062 0.21657199 +F 2.63330008 5.16120824 17.38118473 -0.00131617 -0.05444368 0.00053713 +F 4.02160470 9.86934674 21.10769948 -0.02994097 -0.03860256 -0.04502789 +F 5.40990933 6.51041824 24.83421423 -0.37965252 -0.23675121 -0.27889211 +F 4.49397604 9.86299761 13.65466998 0.89614759 -0.63028780 0.21657268 +F 0.18673567 4.15000011 17.38118473 0.03937891 -0.03762366 0.00053655 +F 1.57504029 8.85813861 21.10769948 0.04846536 -0.00619564 -0.04502815 +F 2.96334492 5.49921011 24.83421423 0.43602468 0.10038257 -0.27889196 +F 1.29883829 1.45932758 18.17727372 0.01033485 0.04908825 0.02724967 +F 2.68714291 6.16746608 21.90378847 0.08135133 0.03597157 0.01658074 +F 4.07544754 2.80853758 25.63030322 0.00394977 0.18629146 -0.11376618 +F -0.08946634 4.81825608 14.45075897 0.39174251 0.31061267 -0.38447396 +F 3.74540269 2.47053572 18.17727372 -0.04196903 0.02746993 0.02724983 +F 5.13370732 7.17867422 21.90378847 -0.08300209 -0.03195840 0.01658107 +F 0.82646694 1.46567672 25.63030322 -0.13431558 0.12914405 -0.11376888 +F 2.35709807 5.82946422 14.45075897 -0.49672098 -0.05660452 -0.38447226 +F 2.03694333 3.13879176 15.78043216 -0.03302824 0.07992035 -0.11714852 +F 3.42524796 7.84693026 19.50694691 -0.00873403 0.02114271 0.05371693 +F 4.81355258 4.48800176 23.23346166 -0.01893033 0.04581126 0.07405523 +F 0.50631221 6.84207126 26.95997641 -0.71700748 1.73477203 0.28301066 +F 0.50689041 6.84067256 16.05151155 0.09087611 -0.21985880 0.93078576 +F 1.89519503 3.48174406 19.77802630 0.00810006 -0.01958622 -0.02602949 +F 3.28349966 8.18988256 23.50454105 0.02670431 -0.06459746 -0.08343273 +F 4.67180428 4.83095406 27.23105580 0.40289034 -0.97475998 -0.34555170 +13 +Lattice="6.9008706369476 1.3651429337289e-13 8.1008223991026e-42 -3.4504353185237 5.9763292798819 -2.9737898560968e-27 9.2287250795548e-42 7.7955446785392e-28 7.2563479224889" Properties=species:S:1:pos:R:3:forces:R:3 subset=MC3D split=val energy=-62.92423320148555 stress="-0.0008398796172538079 -7.02699633719312e-15 5.4742206187664024e-36 -7.02699633719312e-15 -0.0008398796172216256 3.1605427478334295e-36 5.4742206187664024e-36 3.1605427478334295e-36 -0.0007481159831743381" pbc="T T T" +P 0.00000000 3.98421952 2.40740496 0.00000000 -0.00000000 -0.00093998 +P 3.45043532 1.99210976 4.84894296 0.00000000 0.00000000 0.00093998 +Pd 1.72521766 2.98816464 0.00000000 0.00000000 0.00000000 0.00000000 +Pd 3.45043532 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pd -1.72521766 2.98816464 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.58370575 4.89857246 1.32298643 0.00119189 0.00068814 0.00016706 +S 3.45043532 3.82081564 5.93336149 -0.00000000 0.00137627 -0.00016706 +S 5.03414107 1.07775682 5.93336149 0.00119189 -0.00068814 -0.00016706 +S -1.58370575 4.89857246 1.32298643 -0.00119189 0.00068814 0.00016706 +S 0.00000000 2.15551364 1.32298643 0.00000000 -0.00137627 0.00016706 +S 1.86672957 1.07775682 5.93336149 -0.00119189 -0.00068814 -0.00016706 +S 0.00000000 3.98421952 4.32625778 0.00000000 -0.00000000 0.00079474 +S 3.45043532 1.99210976 2.93009015 0.00000000 -0.00000000 -0.00079474 diff --git a/tests/calculators/test_calculator.py b/tests/calculators/test_calculator.py index 958e7f34..8ebdce7c 100644 --- a/tests/calculators/test_calculator.py +++ b/tests/calculators/test_calculator.py @@ -106,24 +106,6 @@ def test_invalid_device_cell(): ) -def test_zero_cell(): - calculator = Calculator( - potential=CoulombPotential(smearing=1, exclusion_radius=None) - ) - match = ( - r"provided `cell` has a determinant of 0 and therefore is not valid for " - r"periodic calculation" - ) - with pytest.raises(ValueError, match=match): - calculator.forward( - positions=POSITIONS_1, - charges=CHARGES_1, - cell=torch.zeros([3, 3], dtype=DTYPE, device=DEVICE), - neighbor_indices=NEIGHBOR_INDICES, - neighbor_distances=NEIGHBOR_DISTANCES, - ) - - # Tests for invalid shape, dtype and device of charges def test_invalid_dim_charges(): calculator = CalculatorTest() diff --git a/tests/calculators/test_padding.py b/tests/calculators/test_padding.py new file mode 100644 index 00000000..f9fabeed --- /dev/null +++ b/tests/calculators/test_padding.py @@ -0,0 +1,142 @@ +import os +import time + +import numpy +import torch +from ase.io import read +from ase.neighborlist import neighbor_list +from torch.nn.utils.rnn import pad_sequence + +from torchpme import CoulombPotential, EwaldCalculator +from torchpme.lib import compute_batched_kvectors + +calc = EwaldCalculator( + potential=CoulombPotential(smearing=1.0), + full_neighbor_list=True, + prefactor=1.0, + lr_wavelength=4.0, +) + + +xyz_path = os.path.join(os.path.dirname(__file__), "pbc_structures.xyz") +systems = read(xyz_path, index=":") + +i_list, j_list, d_list, pos_list, cell_list, charges_list, periodic_list = ( + [], + [], + [], + [], + [], + [], + [], +) + +for atoms in systems: + i_, j_, d_ = neighbor_list("ijd", atoms, cutoff=5.0) + i_list.append(torch.tensor(i_, dtype=torch.long)) + j_list.append(torch.tensor(j_, dtype=torch.long)) + d_list.append(torch.tensor(d_, dtype=torch.float32)) + pos_list.append(torch.tensor(atoms.get_positions(), dtype=torch.float32)) + cell_list.append(torch.tensor(numpy.array(atoms.get_cell()), dtype=torch.float32)) + charges_list.append( + torch.tensor(atoms.get_initial_charges(), dtype=torch.float32) + 1 + ) + periodic_list.append(torch.tensor(atoms.get_pbc(), dtype=torch.bool)) + +# Pad neighbor indices/distances to the same length for batching +i_batch = pad_sequence(i_list, batch_first=True, padding_value=0) +j_batch = pad_sequence(j_list, batch_first=True, padding_value=0) +d_batch = pad_sequence(d_list, batch_first=True, padding_value=0.0) + +# Pair mask: 1 for valid edges, 0 for padded entries +pair_mask = ( + torch.arange(i_batch.shape[1])[None, :] + < torch.tensor([len(i) for i in i_list])[:, None] +) + +# Pad positions and charges to the same number of atoms +max_atoms = max(pos.shape[0] for pos in pos_list) +pos_batch = pad_sequence(pos_list, batch_first=True) +charges_batch = pad_sequence(charges_list, batch_first=True) +cell_batch = torch.stack(cell_list) +periodic_batch = torch.stack(periodic_list) + +# Node mask: 1 for valid atoms, 0 for padding +node_mask = ( + torch.arange(max_atoms)[None, :] + < torch.tensor([p.shape[0] for p in pos_list])[:, None] +) + + +kvectors = compute_batched_kvectors(lr_wavelength=4.0, cells=cell_batch) + + +def test_batched_ewald_values(): + values_vmap = torch.vmap(calc.forward)( + charges_batch.unsqueeze(-1), + cell_batch, + pos_batch, + torch.stack((i_batch, j_batch), dim=-1), + d_batch, + periodic_batch, + node_mask, + pair_mask, + kvectors, + ) + values_loop = [] + for idx in range(len(systems)): + values_loop.append( + calc.forward( + charges_list[idx].unsqueeze(-1), + cell_list[idx], + pos_list[idx], + torch.stack((i_list[idx], j_list[idx]), dim=-1), + d_list[idx], + periodic_list[idx], + ) + ) + values_loop = pad_sequence(values_loop, batch_first=True) + assert torch.allclose(values_vmap, values_loop, atol=1e-5) + + +def test_batched_ewald_speed(): + # Time vmap version + batched_time_total = 0.0 + for _ in range(5): + start_batched = time.time() + _ = torch.vmap(calc.forward)( + charges_batch.unsqueeze(-1), + cell_batch, + pos_batch, + torch.stack((i_batch, j_batch), dim=-1), + d_batch, + periodic_batch, + node_mask, + pair_mask, + kvectors, + ) + batched_time = time.time() - start_batched + batched_time_total += batched_time + batched_time = batched_time_total / 5 + + loop_time_total = 0.0 + for _ in range(5): + # Time for-loop version + start_loop = time.time() + values_loop = [] + for idx in range(len(systems)): + values_loop.append( + calc.forward( + charges_list[idx].unsqueeze(-1), + cell_list[idx], + pos_list[idx], + torch.stack((i_list[idx], j_list[idx]), dim=-1), + d_list[idx], + periodic_list[idx], + ) + ) + loop_time = time.time() - start_loop + loop_time_total += loop_time + loop_time = loop_time_total / 5 + + assert batched_time < loop_time, "Batched version should be faster than loop" diff --git a/tests/calculators/test_workflow.py b/tests/calculators/test_workflow.py index 35140b2a..684789d0 100644 --- a/tests/calculators/test_workflow.py +++ b/tests/calculators/test_workflow.py @@ -201,40 +201,6 @@ def test_smearing_incompatability(self, CalculatorClass, params, device, dtype): ): CalculatorClass(**params) - def test_periodicity_incompatability( - self, - CalculatorClass, - params, - device, - dtype, - ): - if CalculatorClass in [PMECalculator, P3MCalculator, EwaldCalculator]: - charges, cell, positions, neighbor_indices, neighbor_distances = ( - self.cscl_system(device=device, dtype=dtype) - ) - match = ( - "K-space summation is not implemented for 1D or non-periodic systems." - ) - with pytest.raises(ValueError, match=match): - CalculatorClass(**params).to(device).forward( - charges=charges, - cell=cell * 4, - positions=positions, - neighbor_indices=neighbor_indices, - neighbor_distances=neighbor_distances, - periodic=torch.tensor([True, False, False], device=device), - ) - match = r"Maximum distance along non-periodic axis \(.*\) exceeds one third of cell size \(.*\)\." - with pytest.raises(ValueError, match=match): - CalculatorClass(**params).to(device).forward( - charges=charges, - cell=cell, - positions=positions, - neighbor_indices=neighbor_indices, - neighbor_distances=neighbor_distances, - periodic=torch.tensor([True, True, False], device=device), - ) - def test_periodicity_true_value( self, CalculatorClass, diff --git a/tests/test_potentials.py b/tests/test_potentials.py index 9f2d6f37..a3c6fa41 100644 --- a/tests/test_potentials.py +++ b/tests/test_potentials.py @@ -673,3 +673,25 @@ def test_inversp_exp_background(exponent): prefac = torch.pi**1.5 * (2 * smearing**2) ** ((3 - exponent) / 2) prefac /= (3 - exponent) * gamma(exponent / 2) assert torch.allclose(bg, prefac) + + +@pytest.mark.parametrize("exponent", ps) +def test_padded_potential(exponent): + """Test that potentials can handle padded input without errors.""" + smearing = 1.0 + ipl = InversePowerLawPotential(exponent=exponent, smearing=smearing) + ipl.to(dtype=dtype) + + # Create padded distances and mask + dists = torch.tensor([0.1, 0.2, 0.3, 0.0, 0.0], dtype=dtype) + pair_mask = torch.tensor([1, 1, 1, 0, 0], dtype=dtype) + + # Compute potential with and without mask + pot_no_mask = ipl.sr_from_dist(dists) + pot_with_mask = ipl.sr_from_dist(dists, pair_mask=pair_mask) + + # Check that masked values are zeroed out + assert torch.allclose(pot_with_mask * pair_mask, pot_with_mask) + # Check that unmasked values match the no-mask computation + assert torch.allclose(pot_with_mask[:3], pot_no_mask[:3]) + assert torch.allclose(pot_with_mask[3:], torch.tensor([0.0, 0.0], dtype=dtype)) diff --git a/tests/tuning/test_tuning.py b/tests/tuning/test_tuning.py index 8eea5ee2..46488857 100644 --- a/tests/tuning/test_tuning.py +++ b/tests/tuning/test_tuning.py @@ -219,24 +219,6 @@ def test_invalid_shape_cell(tune): ) -@pytest.mark.parametrize("tune", [tune_ewald, tune_pme, tune_p3m]) -def test_invalid_cell(tune): - charges, _, positions = system() - match = ( - "provided `cell` has a determinant of 0 and therefore is not valid for " - "periodic calculation" - ) - with pytest.raises(ValueError, match=match): - tune( - charges=charges, - cell=torch.zeros(3, 3), - positions=positions, - cutoff=DEFAULT_CUTOFF, - neighbor_indices=None, - neighbor_distances=None, - ) - - @pytest.mark.parametrize("tune", [tune_ewald, tune_pme, tune_p3m]) def test_invalid_dtype_cell(tune): charges, _, positions = system()