diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml index 1e8e98e..e2524f2 100644 --- a/.github/workflows/deploy.yml +++ b/.github/workflows/deploy.yml @@ -9,7 +9,7 @@ jobs: name: Linux runs-on: ubuntu-latest env: - RELEASEVER: "0.0.22" + RELEASEVER: "0.0.23" SPHINXDFT_DATA_VER: "0.0.1" SPHINXDFT_DATA_BUILD: "0" GPAW_DATA_VER: "0.9.20000" diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 1a052e3..8fb5f52 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -9,7 +9,7 @@ jobs: name: Linux runs-on: ubuntu-latest env: - RELEASEVER: "0.0.22" + RELEASEVER: "0.0.23" SPHINXDFT_DATA_VER: "0.0.1" SPHINXDFT_DATA_BUILD: "0" GPAW_DATA_VER: "0.9.20000" diff --git a/mlip/potentials/templates/06.almtp b/mlip/potentials/templates/06.almtp new file mode 100644 index 0000000..7c2a72c --- /dev/null +++ b/mlip/potentials/templates/06.almtp @@ -0,0 +1,17 @@ +MTP +version = 1.1.0 +potential_name = MTP1m +species_count = 1 +potential_tag = +radial_basis_type = RBChebyshev + min_dist = 2 + max_dist = 5 + radial_basis_size = 8 + radial_funcs_count = 2 +alpha_moments_count = 8 +alpha_index_basic_count = 5 +alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {1, 0, 0, 0}} +alpha_index_times_count = 5 +alpha_index_times = {{0, 0, 1, 5}, {1, 1, 1, 6}, {2, 2, 1, 6}, {3, 3, 1, 6}, {0, 5, 1, 7}} +alpha_scalar_moments = 5 +alpha_moment_mapping = {0, 4, 5, 6, 7} diff --git a/mlip/potentials/templates/08g.mtp b/mlip/potentials/templates/08.almtp similarity index 64% rename from mlip/potentials/templates/08g.mtp rename to mlip/potentials/templates/08.almtp index d380d09..db289ca 100644 --- a/mlip/potentials/templates/08g.mtp +++ b/mlip/potentials/templates/08.almtp @@ -1,17 +1,13 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 2 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} alpha_moments_count = 18 alpha_index_basic_count = 11 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {1, 0, 0, 0}} diff --git a/mlip/potentials/templates/10g.mtp b/mlip/potentials/templates/10.almtp similarity index 70% rename from mlip/potentials/templates/10g.mtp rename to mlip/potentials/templates/10.almtp index dabf171..8934310 100644 --- a/mlip/potentials/templates/10g.mtp +++ b/mlip/potentials/templates/10.almtp @@ -1,18 +1,13 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 3 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} alpha_moments_count = 41 alpha_index_basic_count = 25 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {2, 0, 0, 0}} diff --git a/mlip/potentials/templates/12g.mtp b/mlip/potentials/templates/12.almtp similarity index 83% rename from mlip/potentials/templates/12g.mtp rename to mlip/potentials/templates/12.almtp index d046ac4..b1fef08 100644 --- a/mlip/potentials/templates/12g.mtp +++ b/mlip/potentials/templates/12.almtp @@ -1,18 +1,13 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 3 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} alpha_moments_count = 84 alpha_index_basic_count = 46 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {2, 0, 0, 0}} diff --git a/mlip/potentials/templates/14g.mtp b/mlip/potentials/templates/14.almtp similarity index 90% rename from mlip/potentials/templates/14g.mtp rename to mlip/potentials/templates/14.almtp index 8a074e9..875ca38 100644 --- a/mlip/potentials/templates/14g.mtp +++ b/mlip/potentials/templates/14.almtp @@ -1,19 +1,13 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 4 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} alpha_moments_count = 174 alpha_index_basic_count = 81 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {3, 0, 0, 0}} diff --git a/mlip/potentials/templates/16g.mtp b/mlip/potentials/templates/16.almtp similarity index 96% rename from mlip/potentials/templates/16g.mtp rename to mlip/potentials/templates/16.almtp index 9425948..18d8e6a 100644 --- a/mlip/potentials/templates/16g.mtp +++ b/mlip/potentials/templates/16.almtp @@ -1,20 +1,14 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 4 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} -alpha_moments_count = 350 + alpha_moments_count = 350 alpha_index_basic_count = 130 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {3, 0, 0, 0}} alpha_index_times_count = 969 diff --git a/mlip/potentials/templates/18g.mtp b/mlip/potentials/templates/18.almtp similarity index 98% rename from mlip/potentials/templates/18g.mtp rename to mlip/potentials/templates/18.almtp index 8c0cb6a..10ac8eb 100644 --- a/mlip/potentials/templates/18g.mtp +++ b/mlip/potentials/templates/18.almtp @@ -1,20 +1,13 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 5 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} alpha_moments_count = 718 alpha_index_basic_count = 201 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {0, 7, 0, 0}, {0, 6, 1, 0}, {0, 6, 0, 1}, {0, 5, 2, 0}, {0, 5, 1, 1}, {0, 5, 0, 2}, {0, 4, 3, 0}, {0, 4, 2, 1}, {0, 4, 1, 2}, {0, 4, 0, 3}, {0, 3, 4, 0}, {0, 3, 3, 1}, {0, 3, 2, 2}, {0, 3, 1, 3}, {0, 3, 0, 4}, {0, 2, 5, 0}, {0, 2, 4, 1}, {0, 2, 3, 2}, {0, 2, 2, 3}, {0, 2, 1, 4}, {0, 2, 0, 5}, {0, 1, 6, 0}, {0, 1, 5, 1}, {0, 1, 4, 2}, {0, 1, 3, 3}, {0, 1, 2, 4}, {0, 1, 1, 5}, {0, 1, 0, 6}, {0, 0, 7, 0}, {0, 0, 6, 1}, {0, 0, 5, 2}, {0, 0, 4, 3}, {0, 0, 3, 4}, {0, 0, 2, 5}, {0, 0, 1, 6}, {0, 0, 0, 7}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {1, 5, 0, 0}, {1, 4, 1, 0}, {1, 4, 0, 1}, {1, 3, 2, 0}, {1, 3, 1, 1}, {1, 3, 0, 2}, {1, 2, 3, 0}, {1, 2, 2, 1}, {1, 2, 1, 2}, {1, 2, 0, 3}, {1, 1, 4, 0}, {1, 1, 3, 1}, {1, 1, 2, 2}, {1, 1, 1, 3}, {1, 1, 0, 4}, {1, 0, 5, 0}, {1, 0, 4, 1}, {1, 0, 3, 2}, {1, 0, 2, 3}, {1, 0, 1, 4}, {1, 0, 0, 5}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {2, 3, 0, 0}, {2, 2, 1, 0}, {2, 2, 0, 1}, {2, 1, 2, 0}, {2, 1, 1, 1}, {2, 1, 0, 2}, {2, 0, 3, 0}, {2, 0, 2, 1}, {2, 0, 1, 2}, {2, 0, 0, 3}, {3, 0, 0, 0}, {3, 1, 0, 0}, {3, 0, 1, 0}, {3, 0, 0, 1}, {4, 0, 0, 0}} diff --git a/mlip/potentials/templates/20g.mtp b/mlip/potentials/templates/20.almtp similarity index 99% rename from mlip/potentials/templates/20g.mtp rename to mlip/potentials/templates/20.almtp index 8da4005..d576379 100644 --- a/mlip/potentials/templates/20g.mtp +++ b/mlip/potentials/templates/20.almtp @@ -1,21 +1,14 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 5 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} -alpha_moments_count = 1352 + alpha_moments_count = 1352 alpha_index_basic_count = 295 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {0, 7, 0, 0}, {0, 6, 1, 0}, {0, 6, 0, 1}, {0, 5, 2, 0}, {0, 5, 1, 1}, {0, 5, 0, 2}, {0, 4, 3, 0}, {0, 4, 2, 1}, {0, 4, 1, 2}, {0, 4, 0, 3}, {0, 3, 4, 0}, {0, 3, 3, 1}, {0, 3, 2, 2}, {0, 3, 1, 3}, {0, 3, 0, 4}, {0, 2, 5, 0}, {0, 2, 4, 1}, {0, 2, 3, 2}, {0, 2, 2, 3}, {0, 2, 1, 4}, {0, 2, 0, 5}, {0, 1, 6, 0}, {0, 1, 5, 1}, {0, 1, 4, 2}, {0, 1, 3, 3}, {0, 1, 2, 4}, {0, 1, 1, 5}, {0, 1, 0, 6}, {0, 0, 7, 0}, {0, 0, 6, 1}, {0, 0, 5, 2}, {0, 0, 4, 3}, {0, 0, 3, 4}, {0, 0, 2, 5}, {0, 0, 1, 6}, {0, 0, 0, 7}, {0, 8, 0, 0}, {0, 7, 1, 0}, {0, 7, 0, 1}, {0, 6, 2, 0}, {0, 6, 1, 1}, {0, 6, 0, 2}, {0, 5, 3, 0}, {0, 5, 2, 1}, {0, 5, 1, 2}, {0, 5, 0, 3}, {0, 4, 4, 0}, {0, 4, 3, 1}, {0, 4, 2, 2}, {0, 4, 1, 3}, {0, 4, 0, 4}, {0, 3, 5, 0}, {0, 3, 4, 1}, {0, 3, 3, 2}, {0, 3, 2, 3}, {0, 3, 1, 4}, {0, 3, 0, 5}, {0, 2, 6, 0}, {0, 2, 5, 1}, {0, 2, 4, 2}, {0, 2, 3, 3}, {0, 2, 2, 4}, {0, 2, 1, 5}, {0, 2, 0, 6}, {0, 1, 7, 0}, {0, 1, 6, 1}, {0, 1, 5, 2}, {0, 1, 4, 3}, {0, 1, 3, 4}, {0, 1, 2, 5}, {0, 1, 1, 6}, {0, 1, 0, 7}, {0, 0, 8, 0}, {0, 0, 7, 1}, {0, 0, 6, 2}, {0, 0, 5, 3}, {0, 0, 4, 4}, {0, 0, 3, 5}, {0, 0, 2, 6}, {0, 0, 1, 7}, {0, 0, 0, 8}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {1, 5, 0, 0}, {1, 4, 1, 0}, {1, 4, 0, 1}, {1, 3, 2, 0}, {1, 3, 1, 1}, {1, 3, 0, 2}, {1, 2, 3, 0}, {1, 2, 2, 1}, {1, 2, 1, 2}, {1, 2, 0, 3}, {1, 1, 4, 0}, {1, 1, 3, 1}, {1, 1, 2, 2}, {1, 1, 1, 3}, {1, 1, 0, 4}, {1, 0, 5, 0}, {1, 0, 4, 1}, {1, 0, 3, 2}, {1, 0, 2, 3}, {1, 0, 1, 4}, {1, 0, 0, 5}, {1, 6, 0, 0}, {1, 5, 1, 0}, {1, 5, 0, 1}, {1, 4, 2, 0}, {1, 4, 1, 1}, {1, 4, 0, 2}, {1, 3, 3, 0}, {1, 3, 2, 1}, {1, 3, 1, 2}, {1, 3, 0, 3}, {1, 2, 4, 0}, {1, 2, 3, 1}, {1, 2, 2, 2}, {1, 2, 1, 3}, {1, 2, 0, 4}, {1, 1, 5, 0}, {1, 1, 4, 1}, {1, 1, 3, 2}, {1, 1, 2, 3}, {1, 1, 1, 4}, {1, 1, 0, 5}, {1, 0, 6, 0}, {1, 0, 5, 1}, {1, 0, 4, 2}, {1, 0, 3, 3}, {1, 0, 2, 4}, {1, 0, 1, 5}, {1, 0, 0, 6}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {2, 3, 0, 0}, {2, 2, 1, 0}, {2, 2, 0, 1}, {2, 1, 2, 0}, {2, 1, 1, 1}, {2, 1, 0, 2}, {2, 0, 3, 0}, {2, 0, 2, 1}, {2, 0, 1, 2}, {2, 0, 0, 3}, {2, 4, 0, 0}, {2, 3, 1, 0}, {2, 3, 0, 1}, {2, 2, 2, 0}, {2, 2, 1, 1}, {2, 2, 0, 2}, {2, 1, 3, 0}, {2, 1, 2, 1}, {2, 1, 1, 2}, {2, 1, 0, 3}, {2, 0, 4, 0}, {2, 0, 3, 1}, {2, 0, 2, 2}, {2, 0, 1, 3}, {2, 0, 0, 4}, {3, 0, 0, 0}, {3, 1, 0, 0}, {3, 0, 1, 0}, {3, 0, 0, 1}, {3, 2, 0, 0}, {3, 1, 1, 0}, {3, 1, 0, 1}, {3, 0, 2, 0}, {3, 0, 1, 1}, {3, 0, 0, 2}, {4, 0, 0, 0}} alpha_index_times_count = 6349 diff --git a/mlip/potentials/templates/22g.mtp b/mlip/potentials/templates/22.almtp similarity index 99% rename from mlip/potentials/templates/22g.mtp rename to mlip/potentials/templates/22.almtp index 66f94fa..5dbe119 100644 --- a/mlip/potentials/templates/22g.mtp +++ b/mlip/potentials/templates/22.almtp @@ -1,22 +1,14 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 6 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} -alpha_moments_count = 2621 + alpha_moments_count = 2621 alpha_index_basic_count = 421 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {0, 7, 0, 0}, {0, 6, 1, 0}, {0, 6, 0, 1}, {0, 5, 2, 0}, {0, 5, 1, 1}, {0, 5, 0, 2}, {0, 4, 3, 0}, {0, 4, 2, 1}, {0, 4, 1, 2}, {0, 4, 0, 3}, {0, 3, 4, 0}, {0, 3, 3, 1}, {0, 3, 2, 2}, {0, 3, 1, 3}, {0, 3, 0, 4}, {0, 2, 5, 0}, {0, 2, 4, 1}, {0, 2, 3, 2}, {0, 2, 2, 3}, {0, 2, 1, 4}, {0, 2, 0, 5}, {0, 1, 6, 0}, {0, 1, 5, 1}, {0, 1, 4, 2}, {0, 1, 3, 3}, {0, 1, 2, 4}, {0, 1, 1, 5}, {0, 1, 0, 6}, {0, 0, 7, 0}, {0, 0, 6, 1}, {0, 0, 5, 2}, {0, 0, 4, 3}, {0, 0, 3, 4}, {0, 0, 2, 5}, {0, 0, 1, 6}, {0, 0, 0, 7}, {0, 8, 0, 0}, {0, 7, 1, 0}, {0, 7, 0, 1}, {0, 6, 2, 0}, {0, 6, 1, 1}, {0, 6, 0, 2}, {0, 5, 3, 0}, {0, 5, 2, 1}, {0, 5, 1, 2}, {0, 5, 0, 3}, {0, 4, 4, 0}, {0, 4, 3, 1}, {0, 4, 2, 2}, {0, 4, 1, 3}, {0, 4, 0, 4}, {0, 3, 5, 0}, {0, 3, 4, 1}, {0, 3, 3, 2}, {0, 3, 2, 3}, {0, 3, 1, 4}, {0, 3, 0, 5}, {0, 2, 6, 0}, {0, 2, 5, 1}, {0, 2, 4, 2}, {0, 2, 3, 3}, {0, 2, 2, 4}, {0, 2, 1, 5}, {0, 2, 0, 6}, {0, 1, 7, 0}, {0, 1, 6, 1}, {0, 1, 5, 2}, {0, 1, 4, 3}, {0, 1, 3, 4}, {0, 1, 2, 5}, {0, 1, 1, 6}, {0, 1, 0, 7}, {0, 0, 8, 0}, {0, 0, 7, 1}, {0, 0, 6, 2}, {0, 0, 5, 3}, {0, 0, 4, 4}, {0, 0, 3, 5}, {0, 0, 2, 6}, {0, 0, 1, 7}, {0, 0, 0, 8}, {0, 9, 0, 0}, {0, 8, 1, 0}, {0, 8, 0, 1}, {0, 7, 2, 0}, {0, 7, 1, 1}, {0, 7, 0, 2}, {0, 6, 3, 0}, {0, 6, 2, 1}, {0, 6, 1, 2}, {0, 6, 0, 3}, {0, 5, 4, 0}, {0, 5, 3, 1}, {0, 5, 2, 2}, {0, 5, 1, 3}, {0, 5, 0, 4}, {0, 4, 5, 0}, {0, 4, 4, 1}, {0, 4, 3, 2}, {0, 4, 2, 3}, {0, 4, 1, 4}, {0, 4, 0, 5}, {0, 3, 6, 0}, {0, 3, 5, 1}, {0, 3, 4, 2}, {0, 3, 3, 3}, {0, 3, 2, 4}, {0, 3, 1, 5}, {0, 3, 0, 6}, {0, 2, 7, 0}, {0, 2, 6, 1}, {0, 2, 5, 2}, {0, 2, 4, 3}, {0, 2, 3, 4}, {0, 2, 2, 5}, {0, 2, 1, 6}, {0, 2, 0, 7}, {0, 1, 8, 0}, {0, 1, 7, 1}, {0, 1, 6, 2}, {0, 1, 5, 3}, {0, 1, 4, 4}, {0, 1, 3, 5}, {0, 1, 2, 6}, {0, 1, 1, 7}, {0, 1, 0, 8}, {0, 0, 9, 0}, {0, 0, 8, 1}, {0, 0, 7, 2}, {0, 0, 6, 3}, {0, 0, 5, 4}, {0, 0, 4, 5}, {0, 0, 3, 6}, {0, 0, 2, 7}, {0, 0, 1, 8}, {0, 0, 0, 9}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {1, 5, 0, 0}, {1, 4, 1, 0}, {1, 4, 0, 1}, {1, 3, 2, 0}, {1, 3, 1, 1}, {1, 3, 0, 2}, {1, 2, 3, 0}, {1, 2, 2, 1}, {1, 2, 1, 2}, {1, 2, 0, 3}, {1, 1, 4, 0}, {1, 1, 3, 1}, {1, 1, 2, 2}, {1, 1, 1, 3}, {1, 1, 0, 4}, {1, 0, 5, 0}, {1, 0, 4, 1}, {1, 0, 3, 2}, {1, 0, 2, 3}, {1, 0, 1, 4}, {1, 0, 0, 5}, {1, 6, 0, 0}, {1, 5, 1, 0}, {1, 5, 0, 1}, {1, 4, 2, 0}, {1, 4, 1, 1}, {1, 4, 0, 2}, {1, 3, 3, 0}, {1, 3, 2, 1}, {1, 3, 1, 2}, {1, 3, 0, 3}, {1, 2, 4, 0}, {1, 2, 3, 1}, {1, 2, 2, 2}, {1, 2, 1, 3}, {1, 2, 0, 4}, {1, 1, 5, 0}, {1, 1, 4, 1}, {1, 1, 3, 2}, {1, 1, 2, 3}, {1, 1, 1, 4}, {1, 1, 0, 5}, {1, 0, 6, 0}, {1, 0, 5, 1}, {1, 0, 4, 2}, {1, 0, 3, 3}, {1, 0, 2, 4}, {1, 0, 1, 5}, {1, 0, 0, 6}, {1, 7, 0, 0}, {1, 6, 1, 0}, {1, 6, 0, 1}, {1, 5, 2, 0}, {1, 5, 1, 1}, {1, 5, 0, 2}, {1, 4, 3, 0}, {1, 4, 2, 1}, {1, 4, 1, 2}, {1, 4, 0, 3}, {1, 3, 4, 0}, {1, 3, 3, 1}, {1, 3, 2, 2}, {1, 3, 1, 3}, {1, 3, 0, 4}, {1, 2, 5, 0}, {1, 2, 4, 1}, {1, 2, 3, 2}, {1, 2, 2, 3}, {1, 2, 1, 4}, {1, 2, 0, 5}, {1, 1, 6, 0}, {1, 1, 5, 1}, {1, 1, 4, 2}, {1, 1, 3, 3}, {1, 1, 2, 4}, {1, 1, 1, 5}, {1, 1, 0, 6}, {1, 0, 7, 0}, {1, 0, 6, 1}, {1, 0, 5, 2}, {1, 0, 4, 3}, {1, 0, 3, 4}, {1, 0, 2, 5}, {1, 0, 1, 6}, {1, 0, 0, 7}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {2, 3, 0, 0}, {2, 2, 1, 0}, {2, 2, 0, 1}, {2, 1, 2, 0}, {2, 1, 1, 1}, {2, 1, 0, 2}, {2, 0, 3, 0}, {2, 0, 2, 1}, {2, 0, 1, 2}, {2, 0, 0, 3}, {2, 4, 0, 0}, {2, 3, 1, 0}, {2, 3, 0, 1}, {2, 2, 2, 0}, {2, 2, 1, 1}, {2, 2, 0, 2}, {2, 1, 3, 0}, {2, 1, 2, 1}, {2, 1, 1, 2}, {2, 1, 0, 3}, {2, 0, 4, 0}, {2, 0, 3, 1}, {2, 0, 2, 2}, {2, 0, 1, 3}, {2, 0, 0, 4}, {2, 5, 0, 0}, {2, 4, 1, 0}, {2, 4, 0, 1}, {2, 3, 2, 0}, {2, 3, 1, 1}, {2, 3, 0, 2}, {2, 2, 3, 0}, {2, 2, 2, 1}, {2, 2, 1, 2}, {2, 2, 0, 3}, {2, 1, 4, 0}, {2, 1, 3, 1}, {2, 1, 2, 2}, {2, 1, 1, 3}, {2, 1, 0, 4}, {2, 0, 5, 0}, {2, 0, 4, 1}, {2, 0, 3, 2}, {2, 0, 2, 3}, {2, 0, 1, 4}, {2, 0, 0, 5}, {3, 0, 0, 0}, {3, 1, 0, 0}, {3, 0, 1, 0}, {3, 0, 0, 1}, {3, 2, 0, 0}, {3, 1, 1, 0}, {3, 1, 0, 1}, {3, 0, 2, 0}, {3, 0, 1, 1}, {3, 0, 0, 2}, {3, 3, 0, 0}, {3, 2, 1, 0}, {3, 2, 0, 1}, {3, 1, 2, 0}, {3, 1, 1, 1}, {3, 1, 0, 2}, {3, 0, 3, 0}, {3, 0, 2, 1}, {3, 0, 1, 2}, {3, 0, 0, 3}, {4, 0, 0, 0}, {4, 1, 0, 0}, {4, 0, 1, 0}, {4, 0, 0, 1}, {5, 0, 0, 0}} alpha_index_times_count = 15431 diff --git a/mlip/potentials/templates/24g.mtp b/mlip/potentials/templates/24.almtp similarity index 99% rename from mlip/potentials/templates/24g.mtp rename to mlip/potentials/templates/24.almtp index b52c499..e3f6432 100644 --- a/mlip/potentials/templates/24g.mtp +++ b/mlip/potentials/templates/24.almtp @@ -1,22 +1,14 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 6 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} -alpha_moments_count = 4991 + alpha_moments_count = 4991 alpha_index_basic_count = 581 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {0, 7, 0, 0}, {0, 6, 1, 0}, {0, 6, 0, 1}, {0, 5, 2, 0}, {0, 5, 1, 1}, {0, 5, 0, 2}, {0, 4, 3, 0}, {0, 4, 2, 1}, {0, 4, 1, 2}, {0, 4, 0, 3}, {0, 3, 4, 0}, {0, 3, 3, 1}, {0, 3, 2, 2}, {0, 3, 1, 3}, {0, 3, 0, 4}, {0, 2, 5, 0}, {0, 2, 4, 1}, {0, 2, 3, 2}, {0, 2, 2, 3}, {0, 2, 1, 4}, {0, 2, 0, 5}, {0, 1, 6, 0}, {0, 1, 5, 1}, {0, 1, 4, 2}, {0, 1, 3, 3}, {0, 1, 2, 4}, {0, 1, 1, 5}, {0, 1, 0, 6}, {0, 0, 7, 0}, {0, 0, 6, 1}, {0, 0, 5, 2}, {0, 0, 4, 3}, {0, 0, 3, 4}, {0, 0, 2, 5}, {0, 0, 1, 6}, {0, 0, 0, 7}, {0, 8, 0, 0}, {0, 7, 1, 0}, {0, 7, 0, 1}, {0, 6, 2, 0}, {0, 6, 1, 1}, {0, 6, 0, 2}, {0, 5, 3, 0}, {0, 5, 2, 1}, {0, 5, 1, 2}, {0, 5, 0, 3}, {0, 4, 4, 0}, {0, 4, 3, 1}, {0, 4, 2, 2}, {0, 4, 1, 3}, {0, 4, 0, 4}, {0, 3, 5, 0}, {0, 3, 4, 1}, {0, 3, 3, 2}, {0, 3, 2, 3}, {0, 3, 1, 4}, {0, 3, 0, 5}, {0, 2, 6, 0}, {0, 2, 5, 1}, {0, 2, 4, 2}, {0, 2, 3, 3}, {0, 2, 2, 4}, {0, 2, 1, 5}, {0, 2, 0, 6}, {0, 1, 7, 0}, {0, 1, 6, 1}, {0, 1, 5, 2}, {0, 1, 4, 3}, {0, 1, 3, 4}, {0, 1, 2, 5}, {0, 1, 1, 6}, {0, 1, 0, 7}, {0, 0, 8, 0}, {0, 0, 7, 1}, {0, 0, 6, 2}, {0, 0, 5, 3}, {0, 0, 4, 4}, {0, 0, 3, 5}, {0, 0, 2, 6}, {0, 0, 1, 7}, {0, 0, 0, 8}, {0, 9, 0, 0}, {0, 8, 1, 0}, {0, 8, 0, 1}, {0, 7, 2, 0}, {0, 7, 1, 1}, {0, 7, 0, 2}, {0, 6, 3, 0}, {0, 6, 2, 1}, {0, 6, 1, 2}, {0, 6, 0, 3}, {0, 5, 4, 0}, {0, 5, 3, 1}, {0, 5, 2, 2}, {0, 5, 1, 3}, {0, 5, 0, 4}, {0, 4, 5, 0}, {0, 4, 4, 1}, {0, 4, 3, 2}, {0, 4, 2, 3}, {0, 4, 1, 4}, {0, 4, 0, 5}, {0, 3, 6, 0}, {0, 3, 5, 1}, {0, 3, 4, 2}, {0, 3, 3, 3}, {0, 3, 2, 4}, {0, 3, 1, 5}, {0, 3, 0, 6}, {0, 2, 7, 0}, {0, 2, 6, 1}, {0, 2, 5, 2}, {0, 2, 4, 3}, {0, 2, 3, 4}, {0, 2, 2, 5}, {0, 2, 1, 6}, {0, 2, 0, 7}, {0, 1, 8, 0}, {0, 1, 7, 1}, {0, 1, 6, 2}, {0, 1, 5, 3}, {0, 1, 4, 4}, {0, 1, 3, 5}, {0, 1, 2, 6}, {0, 1, 1, 7}, {0, 1, 0, 8}, {0, 0, 9, 0}, {0, 0, 8, 1}, {0, 0, 7, 2}, {0, 0, 6, 3}, {0, 0, 5, 4}, {0, 0, 4, 5}, {0, 0, 3, 6}, {0, 0, 2, 7}, {0, 0, 1, 8}, {0, 0, 0, 9}, {0, 10, 0, 0}, {0, 9, 1, 0}, {0, 9, 0, 1}, {0, 8, 2, 0}, {0, 8, 1, 1}, {0, 8, 0, 2}, {0, 7, 3, 0}, {0, 7, 2, 1}, {0, 7, 1, 2}, {0, 7, 0, 3}, {0, 6, 4, 0}, {0, 6, 3, 1}, {0, 6, 2, 2}, {0, 6, 1, 3}, {0, 6, 0, 4}, {0, 5, 5, 0}, {0, 5, 4, 1}, {0, 5, 3, 2}, {0, 5, 2, 3}, {0, 5, 1, 4}, {0, 5, 0, 5}, {0, 4, 6, 0}, {0, 4, 5, 1}, {0, 4, 4, 2}, {0, 4, 3, 3}, {0, 4, 2, 4}, {0, 4, 1, 5}, {0, 4, 0, 6}, {0, 3, 7, 0}, {0, 3, 6, 1}, {0, 3, 5, 2}, {0, 3, 4, 3}, {0, 3, 3, 4}, {0, 3, 2, 5}, {0, 3, 1, 6}, {0, 3, 0, 7}, {0, 2, 8, 0}, {0, 2, 7, 1}, {0, 2, 6, 2}, {0, 2, 5, 3}, {0, 2, 4, 4}, {0, 2, 3, 5}, {0, 2, 2, 6}, {0, 2, 1, 7}, {0, 2, 0, 8}, {0, 1, 9, 0}, {0, 1, 8, 1}, {0, 1, 7, 2}, {0, 1, 6, 3}, {0, 1, 5, 4}, {0, 1, 4, 5}, {0, 1, 3, 6}, {0, 1, 2, 7}, {0, 1, 1, 8}, {0, 1, 0, 9}, {0, 0, 10, 0}, {0, 0, 9, 1}, {0, 0, 8, 2}, {0, 0, 7, 3}, {0, 0, 6, 4}, {0, 0, 5, 5}, {0, 0, 4, 6}, {0, 0, 3, 7}, {0, 0, 2, 8}, {0, 0, 1, 9}, {0, 0, 0, 10}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {1, 5, 0, 0}, {1, 4, 1, 0}, {1, 4, 0, 1}, {1, 3, 2, 0}, {1, 3, 1, 1}, {1, 3, 0, 2}, {1, 2, 3, 0}, {1, 2, 2, 1}, {1, 2, 1, 2}, {1, 2, 0, 3}, {1, 1, 4, 0}, {1, 1, 3, 1}, {1, 1, 2, 2}, {1, 1, 1, 3}, {1, 1, 0, 4}, {1, 0, 5, 0}, {1, 0, 4, 1}, {1, 0, 3, 2}, {1, 0, 2, 3}, {1, 0, 1, 4}, {1, 0, 0, 5}, {1, 6, 0, 0}, {1, 5, 1, 0}, {1, 5, 0, 1}, {1, 4, 2, 0}, {1, 4, 1, 1}, {1, 4, 0, 2}, {1, 3, 3, 0}, {1, 3, 2, 1}, {1, 3, 1, 2}, {1, 3, 0, 3}, {1, 2, 4, 0}, {1, 2, 3, 1}, {1, 2, 2, 2}, {1, 2, 1, 3}, {1, 2, 0, 4}, {1, 1, 5, 0}, {1, 1, 4, 1}, {1, 1, 3, 2}, {1, 1, 2, 3}, {1, 1, 1, 4}, {1, 1, 0, 5}, {1, 0, 6, 0}, {1, 0, 5, 1}, {1, 0, 4, 2}, {1, 0, 3, 3}, {1, 0, 2, 4}, {1, 0, 1, 5}, {1, 0, 0, 6}, {1, 7, 0, 0}, {1, 6, 1, 0}, {1, 6, 0, 1}, {1, 5, 2, 0}, {1, 5, 1, 1}, {1, 5, 0, 2}, {1, 4, 3, 0}, {1, 4, 2, 1}, {1, 4, 1, 2}, {1, 4, 0, 3}, {1, 3, 4, 0}, {1, 3, 3, 1}, {1, 3, 2, 2}, {1, 3, 1, 3}, {1, 3, 0, 4}, {1, 2, 5, 0}, {1, 2, 4, 1}, {1, 2, 3, 2}, {1, 2, 2, 3}, {1, 2, 1, 4}, {1, 2, 0, 5}, {1, 1, 6, 0}, {1, 1, 5, 1}, {1, 1, 4, 2}, {1, 1, 3, 3}, {1, 1, 2, 4}, {1, 1, 1, 5}, {1, 1, 0, 6}, {1, 0, 7, 0}, {1, 0, 6, 1}, {1, 0, 5, 2}, {1, 0, 4, 3}, {1, 0, 3, 4}, {1, 0, 2, 5}, {1, 0, 1, 6}, {1, 0, 0, 7}, {1, 8, 0, 0}, {1, 7, 1, 0}, {1, 7, 0, 1}, {1, 6, 2, 0}, {1, 6, 1, 1}, {1, 6, 0, 2}, {1, 5, 3, 0}, {1, 5, 2, 1}, {1, 5, 1, 2}, {1, 5, 0, 3}, {1, 4, 4, 0}, {1, 4, 3, 1}, {1, 4, 2, 2}, {1, 4, 1, 3}, {1, 4, 0, 4}, {1, 3, 5, 0}, {1, 3, 4, 1}, {1, 3, 3, 2}, {1, 3, 2, 3}, {1, 3, 1, 4}, {1, 3, 0, 5}, {1, 2, 6, 0}, {1, 2, 5, 1}, {1, 2, 4, 2}, {1, 2, 3, 3}, {1, 2, 2, 4}, {1, 2, 1, 5}, {1, 2, 0, 6}, {1, 1, 7, 0}, {1, 1, 6, 1}, {1, 1, 5, 2}, {1, 1, 4, 3}, {1, 1, 3, 4}, {1, 1, 2, 5}, {1, 1, 1, 6}, {1, 1, 0, 7}, {1, 0, 8, 0}, {1, 0, 7, 1}, {1, 0, 6, 2}, {1, 0, 5, 3}, {1, 0, 4, 4}, {1, 0, 3, 5}, {1, 0, 2, 6}, {1, 0, 1, 7}, {1, 0, 0, 8}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {2, 3, 0, 0}, {2, 2, 1, 0}, {2, 2, 0, 1}, {2, 1, 2, 0}, {2, 1, 1, 1}, {2, 1, 0, 2}, {2, 0, 3, 0}, {2, 0, 2, 1}, {2, 0, 1, 2}, {2, 0, 0, 3}, {2, 4, 0, 0}, {2, 3, 1, 0}, {2, 3, 0, 1}, {2, 2, 2, 0}, {2, 2, 1, 1}, {2, 2, 0, 2}, {2, 1, 3, 0}, {2, 1, 2, 1}, {2, 1, 1, 2}, {2, 1, 0, 3}, {2, 0, 4, 0}, {2, 0, 3, 1}, {2, 0, 2, 2}, {2, 0, 1, 3}, {2, 0, 0, 4}, {2, 5, 0, 0}, {2, 4, 1, 0}, {2, 4, 0, 1}, {2, 3, 2, 0}, {2, 3, 1, 1}, {2, 3, 0, 2}, {2, 2, 3, 0}, {2, 2, 2, 1}, {2, 2, 1, 2}, {2, 2, 0, 3}, {2, 1, 4, 0}, {2, 1, 3, 1}, {2, 1, 2, 2}, {2, 1, 1, 3}, {2, 1, 0, 4}, {2, 0, 5, 0}, {2, 0, 4, 1}, {2, 0, 3, 2}, {2, 0, 2, 3}, {2, 0, 1, 4}, {2, 0, 0, 5}, {2, 6, 0, 0}, {2, 5, 1, 0}, {2, 5, 0, 1}, {2, 4, 2, 0}, {2, 4, 1, 1}, {2, 4, 0, 2}, {2, 3, 3, 0}, {2, 3, 2, 1}, {2, 3, 1, 2}, {2, 3, 0, 3}, {2, 2, 4, 0}, {2, 2, 3, 1}, {2, 2, 2, 2}, {2, 2, 1, 3}, {2, 2, 0, 4}, {2, 1, 5, 0}, {2, 1, 4, 1}, {2, 1, 3, 2}, {2, 1, 2, 3}, {2, 1, 1, 4}, {2, 1, 0, 5}, {2, 0, 6, 0}, {2, 0, 5, 1}, {2, 0, 4, 2}, {2, 0, 3, 3}, {2, 0, 2, 4}, {2, 0, 1, 5}, {2, 0, 0, 6}, {3, 0, 0, 0}, {3, 1, 0, 0}, {3, 0, 1, 0}, {3, 0, 0, 1}, {3, 2, 0, 0}, {3, 1, 1, 0}, {3, 1, 0, 1}, {3, 0, 2, 0}, {3, 0, 1, 1}, {3, 0, 0, 2}, {3, 3, 0, 0}, {3, 2, 1, 0}, {3, 2, 0, 1}, {3, 1, 2, 0}, {3, 1, 1, 1}, {3, 1, 0, 2}, {3, 0, 3, 0}, {3, 0, 2, 1}, {3, 0, 1, 2}, {3, 0, 0, 3}, {3, 4, 0, 0}, {3, 3, 1, 0}, {3, 3, 0, 1}, {3, 2, 2, 0}, {3, 2, 1, 1}, {3, 2, 0, 2}, {3, 1, 3, 0}, {3, 1, 2, 1}, {3, 1, 1, 2}, {3, 1, 0, 3}, {3, 0, 4, 0}, {3, 0, 3, 1}, {3, 0, 2, 2}, {3, 0, 1, 3}, {3, 0, 0, 4}, {4, 0, 0, 0}, {4, 1, 0, 0}, {4, 0, 1, 0}, {4, 0, 0, 1}, {4, 2, 0, 0}, {4, 1, 1, 0}, {4, 1, 0, 1}, {4, 0, 2, 0}, {4, 0, 1, 1}, {4, 0, 0, 2}, {5, 0, 0, 0}} alpha_index_times_count = 36170 diff --git a/mlip/potentials/templates/26g.mtp b/mlip/potentials/templates/26.almtp similarity index 99% rename from mlip/potentials/templates/26g.mtp rename to mlip/potentials/templates/26.almtp index 2459419..8cc1e0a 100644 --- a/mlip/potentials/templates/26g.mtp +++ b/mlip/potentials/templates/26.almtp @@ -1,22 +1,14 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 6 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} -alpha_moments_count = 9396 + alpha_moments_count = 9396 alpha_index_basic_count = 706 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {0, 7, 0, 0}, {0, 6, 1, 0}, {0, 6, 0, 1}, {0, 5, 2, 0}, {0, 5, 1, 1}, {0, 5, 0, 2}, {0, 4, 3, 0}, {0, 4, 2, 1}, {0, 4, 1, 2}, {0, 4, 0, 3}, {0, 3, 4, 0}, {0, 3, 3, 1}, {0, 3, 2, 2}, {0, 3, 1, 3}, {0, 3, 0, 4}, {0, 2, 5, 0}, {0, 2, 4, 1}, {0, 2, 3, 2}, {0, 2, 2, 3}, {0, 2, 1, 4}, {0, 2, 0, 5}, {0, 1, 6, 0}, {0, 1, 5, 1}, {0, 1, 4, 2}, {0, 1, 3, 3}, {0, 1, 2, 4}, {0, 1, 1, 5}, {0, 1, 0, 6}, {0, 0, 7, 0}, {0, 0, 6, 1}, {0, 0, 5, 2}, {0, 0, 4, 3}, {0, 0, 3, 4}, {0, 0, 2, 5}, {0, 0, 1, 6}, {0, 0, 0, 7}, {0, 8, 0, 0}, {0, 7, 1, 0}, {0, 7, 0, 1}, {0, 6, 2, 0}, {0, 6, 1, 1}, {0, 6, 0, 2}, {0, 5, 3, 0}, {0, 5, 2, 1}, {0, 5, 1, 2}, {0, 5, 0, 3}, {0, 4, 4, 0}, {0, 4, 3, 1}, {0, 4, 2, 2}, {0, 4, 1, 3}, {0, 4, 0, 4}, {0, 3, 5, 0}, {0, 3, 4, 1}, {0, 3, 3, 2}, {0, 3, 2, 3}, {0, 3, 1, 4}, {0, 3, 0, 5}, {0, 2, 6, 0}, {0, 2, 5, 1}, {0, 2, 4, 2}, {0, 2, 3, 3}, {0, 2, 2, 4}, {0, 2, 1, 5}, {0, 2, 0, 6}, {0, 1, 7, 0}, {0, 1, 6, 1}, {0, 1, 5, 2}, {0, 1, 4, 3}, {0, 1, 3, 4}, {0, 1, 2, 5}, {0, 1, 1, 6}, {0, 1, 0, 7}, {0, 0, 8, 0}, {0, 0, 7, 1}, {0, 0, 6, 2}, {0, 0, 5, 3}, {0, 0, 4, 4}, {0, 0, 3, 5}, {0, 0, 2, 6}, {0, 0, 1, 7}, {0, 0, 0, 8}, {0, 9, 0, 0}, {0, 8, 1, 0}, {0, 8, 0, 1}, {0, 7, 2, 0}, {0, 7, 1, 1}, {0, 7, 0, 2}, {0, 6, 3, 0}, {0, 6, 2, 1}, {0, 6, 1, 2}, {0, 6, 0, 3}, {0, 5, 4, 0}, {0, 5, 3, 1}, {0, 5, 2, 2}, {0, 5, 1, 3}, {0, 5, 0, 4}, {0, 4, 5, 0}, {0, 4, 4, 1}, {0, 4, 3, 2}, {0, 4, 2, 3}, {0, 4, 1, 4}, {0, 4, 0, 5}, {0, 3, 6, 0}, {0, 3, 5, 1}, {0, 3, 4, 2}, {0, 3, 3, 3}, {0, 3, 2, 4}, {0, 3, 1, 5}, {0, 3, 0, 6}, {0, 2, 7, 0}, {0, 2, 6, 1}, {0, 2, 5, 2}, {0, 2, 4, 3}, {0, 2, 3, 4}, {0, 2, 2, 5}, {0, 2, 1, 6}, {0, 2, 0, 7}, {0, 1, 8, 0}, {0, 1, 7, 1}, {0, 1, 6, 2}, {0, 1, 5, 3}, {0, 1, 4, 4}, {0, 1, 3, 5}, {0, 1, 2, 6}, {0, 1, 1, 7}, {0, 1, 0, 8}, {0, 0, 9, 0}, {0, 0, 8, 1}, {0, 0, 7, 2}, {0, 0, 6, 3}, {0, 0, 5, 4}, {0, 0, 4, 5}, {0, 0, 3, 6}, {0, 0, 2, 7}, {0, 0, 1, 8}, {0, 0, 0, 9}, {0, 10, 0, 0}, {0, 9, 1, 0}, {0, 9, 0, 1}, {0, 8, 2, 0}, {0, 8, 1, 1}, {0, 8, 0, 2}, {0, 7, 3, 0}, {0, 7, 2, 1}, {0, 7, 1, 2}, {0, 7, 0, 3}, {0, 6, 4, 0}, {0, 6, 3, 1}, {0, 6, 2, 2}, {0, 6, 1, 3}, {0, 6, 0, 4}, {0, 5, 5, 0}, {0, 5, 4, 1}, {0, 5, 3, 2}, {0, 5, 2, 3}, {0, 5, 1, 4}, {0, 5, 0, 5}, {0, 4, 6, 0}, {0, 4, 5, 1}, {0, 4, 4, 2}, {0, 4, 3, 3}, {0, 4, 2, 4}, {0, 4, 1, 5}, {0, 4, 0, 6}, {0, 3, 7, 0}, {0, 3, 6, 1}, {0, 3, 5, 2}, {0, 3, 4, 3}, {0, 3, 3, 4}, {0, 3, 2, 5}, {0, 3, 1, 6}, {0, 3, 0, 7}, {0, 2, 8, 0}, {0, 2, 7, 1}, {0, 2, 6, 2}, {0, 2, 5, 3}, {0, 2, 4, 4}, {0, 2, 3, 5}, {0, 2, 2, 6}, {0, 2, 1, 7}, {0, 2, 0, 8}, {0, 1, 9, 0}, {0, 1, 8, 1}, {0, 1, 7, 2}, {0, 1, 6, 3}, {0, 1, 5, 4}, {0, 1, 4, 5}, {0, 1, 3, 6}, {0, 1, 2, 7}, {0, 1, 1, 8}, {0, 1, 0, 9}, {0, 0, 10, 0}, {0, 0, 9, 1}, {0, 0, 8, 2}, {0, 0, 7, 3}, {0, 0, 6, 4}, {0, 0, 5, 5}, {0, 0, 4, 6}, {0, 0, 3, 7}, {0, 0, 2, 8}, {0, 0, 1, 9}, {0, 0, 0, 10}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {1, 5, 0, 0}, {1, 4, 1, 0}, {1, 4, 0, 1}, {1, 3, 2, 0}, {1, 3, 1, 1}, {1, 3, 0, 2}, {1, 2, 3, 0}, {1, 2, 2, 1}, {1, 2, 1, 2}, {1, 2, 0, 3}, {1, 1, 4, 0}, {1, 1, 3, 1}, {1, 1, 2, 2}, {1, 1, 1, 3}, {1, 1, 0, 4}, {1, 0, 5, 0}, {1, 0, 4, 1}, {1, 0, 3, 2}, {1, 0, 2, 3}, {1, 0, 1, 4}, {1, 0, 0, 5}, {1, 6, 0, 0}, {1, 5, 1, 0}, {1, 5, 0, 1}, {1, 4, 2, 0}, {1, 4, 1, 1}, {1, 4, 0, 2}, {1, 3, 3, 0}, {1, 3, 2, 1}, {1, 3, 1, 2}, {1, 3, 0, 3}, {1, 2, 4, 0}, {1, 2, 3, 1}, {1, 2, 2, 2}, {1, 2, 1, 3}, {1, 2, 0, 4}, {1, 1, 5, 0}, {1, 1, 4, 1}, {1, 1, 3, 2}, {1, 1, 2, 3}, {1, 1, 1, 4}, {1, 1, 0, 5}, {1, 0, 6, 0}, {1, 0, 5, 1}, {1, 0, 4, 2}, {1, 0, 3, 3}, {1, 0, 2, 4}, {1, 0, 1, 5}, {1, 0, 0, 6}, {1, 7, 0, 0}, {1, 6, 1, 0}, {1, 6, 0, 1}, {1, 5, 2, 0}, {1, 5, 1, 1}, {1, 5, 0, 2}, {1, 4, 3, 0}, {1, 4, 2, 1}, {1, 4, 1, 2}, {1, 4, 0, 3}, {1, 3, 4, 0}, {1, 3, 3, 1}, {1, 3, 2, 2}, {1, 3, 1, 3}, {1, 3, 0, 4}, {1, 2, 5, 0}, {1, 2, 4, 1}, {1, 2, 3, 2}, {1, 2, 2, 3}, {1, 2, 1, 4}, {1, 2, 0, 5}, {1, 1, 6, 0}, {1, 1, 5, 1}, {1, 1, 4, 2}, {1, 1, 3, 3}, {1, 1, 2, 4}, {1, 1, 1, 5}, {1, 1, 0, 6}, {1, 0, 7, 0}, {1, 0, 6, 1}, {1, 0, 5, 2}, {1, 0, 4, 3}, {1, 0, 3, 4}, {1, 0, 2, 5}, {1, 0, 1, 6}, {1, 0, 0, 7}, {1, 8, 0, 0}, {1, 7, 1, 0}, {1, 7, 0, 1}, {1, 6, 2, 0}, {1, 6, 1, 1}, {1, 6, 0, 2}, {1, 5, 3, 0}, {1, 5, 2, 1}, {1, 5, 1, 2}, {1, 5, 0, 3}, {1, 4, 4, 0}, {1, 4, 3, 1}, {1, 4, 2, 2}, {1, 4, 1, 3}, {1, 4, 0, 4}, {1, 3, 5, 0}, {1, 3, 4, 1}, {1, 3, 3, 2}, {1, 3, 2, 3}, {1, 3, 1, 4}, {1, 3, 0, 5}, {1, 2, 6, 0}, {1, 2, 5, 1}, {1, 2, 4, 2}, {1, 2, 3, 3}, {1, 2, 2, 4}, {1, 2, 1, 5}, {1, 2, 0, 6}, {1, 1, 7, 0}, {1, 1, 6, 1}, {1, 1, 5, 2}, {1, 1, 4, 3}, {1, 1, 3, 4}, {1, 1, 2, 5}, {1, 1, 1, 6}, {1, 1, 0, 7}, {1, 0, 8, 0}, {1, 0, 7, 1}, {1, 0, 6, 2}, {1, 0, 5, 3}, {1, 0, 4, 4}, {1, 0, 3, 5}, {1, 0, 2, 6}, {1, 0, 1, 7}, {1, 0, 0, 8}, {1, 9, 0, 0}, {1, 8, 1, 0}, {1, 8, 0, 1}, {1, 7, 2, 0}, {1, 7, 1, 1}, {1, 7, 0, 2}, {1, 6, 3, 0}, {1, 6, 2, 1}, {1, 6, 1, 2}, {1, 6, 0, 3}, {1, 5, 4, 0}, {1, 5, 3, 1}, {1, 5, 2, 2}, {1, 5, 1, 3}, {1, 5, 0, 4}, {1, 4, 5, 0}, {1, 4, 4, 1}, {1, 4, 3, 2}, {1, 4, 2, 3}, {1, 4, 1, 4}, {1, 4, 0, 5}, {1, 3, 6, 0}, {1, 3, 5, 1}, {1, 3, 4, 2}, {1, 3, 3, 3}, {1, 3, 2, 4}, {1, 3, 1, 5}, {1, 3, 0, 6}, {1, 2, 7, 0}, {1, 2, 6, 1}, {1, 2, 5, 2}, {1, 2, 4, 3}, {1, 2, 3, 4}, {1, 2, 2, 5}, {1, 2, 1, 6}, {1, 2, 0, 7}, {1, 1, 8, 0}, {1, 1, 7, 1}, {1, 1, 6, 2}, {1, 1, 5, 3}, {1, 1, 4, 4}, {1, 1, 3, 5}, {1, 1, 2, 6}, {1, 1, 1, 7}, {1, 1, 0, 8}, {1, 0, 9, 0}, {1, 0, 8, 1}, {1, 0, 7, 2}, {1, 0, 6, 3}, {1, 0, 5, 4}, {1, 0, 4, 5}, {1, 0, 3, 6}, {1, 0, 2, 7}, {1, 0, 1, 8}, {1, 0, 0, 9}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {2, 3, 0, 0}, {2, 2, 1, 0}, {2, 2, 0, 1}, {2, 1, 2, 0}, {2, 1, 1, 1}, {2, 1, 0, 2}, {2, 0, 3, 0}, {2, 0, 2, 1}, {2, 0, 1, 2}, {2, 0, 0, 3}, {2, 4, 0, 0}, {2, 3, 1, 0}, {2, 3, 0, 1}, {2, 2, 2, 0}, {2, 2, 1, 1}, {2, 2, 0, 2}, {2, 1, 3, 0}, {2, 1, 2, 1}, {2, 1, 1, 2}, {2, 1, 0, 3}, {2, 0, 4, 0}, {2, 0, 3, 1}, {2, 0, 2, 2}, {2, 0, 1, 3}, {2, 0, 0, 4}, {2, 5, 0, 0}, {2, 4, 1, 0}, {2, 4, 0, 1}, {2, 3, 2, 0}, {2, 3, 1, 1}, {2, 3, 0, 2}, {2, 2, 3, 0}, {2, 2, 2, 1}, {2, 2, 1, 2}, {2, 2, 0, 3}, {2, 1, 4, 0}, {2, 1, 3, 1}, {2, 1, 2, 2}, {2, 1, 1, 3}, {2, 1, 0, 4}, {2, 0, 5, 0}, {2, 0, 4, 1}, {2, 0, 3, 2}, {2, 0, 2, 3}, {2, 0, 1, 4}, {2, 0, 0, 5}, {2, 6, 0, 0}, {2, 5, 1, 0}, {2, 5, 0, 1}, {2, 4, 2, 0}, {2, 4, 1, 1}, {2, 4, 0, 2}, {2, 3, 3, 0}, {2, 3, 2, 1}, {2, 3, 1, 2}, {2, 3, 0, 3}, {2, 2, 4, 0}, {2, 2, 3, 1}, {2, 2, 2, 2}, {2, 2, 1, 3}, {2, 2, 0, 4}, {2, 1, 5, 0}, {2, 1, 4, 1}, {2, 1, 3, 2}, {2, 1, 2, 3}, {2, 1, 1, 4}, {2, 1, 0, 5}, {2, 0, 6, 0}, {2, 0, 5, 1}, {2, 0, 4, 2}, {2, 0, 3, 3}, {2, 0, 2, 4}, {2, 0, 1, 5}, {2, 0, 0, 6}, {2, 7, 0, 0}, {2, 6, 1, 0}, {2, 6, 0, 1}, {2, 5, 2, 0}, {2, 5, 1, 1}, {2, 5, 0, 2}, {2, 4, 3, 0}, {2, 4, 2, 1}, {2, 4, 1, 2}, {2, 4, 0, 3}, {2, 3, 4, 0}, {2, 3, 3, 1}, {2, 3, 2, 2}, {2, 3, 1, 3}, {2, 3, 0, 4}, {2, 2, 5, 0}, {2, 2, 4, 1}, {2, 2, 3, 2}, {2, 2, 2, 3}, {2, 2, 1, 4}, {2, 2, 0, 5}, {2, 1, 6, 0}, {2, 1, 5, 1}, {2, 1, 4, 2}, {2, 1, 3, 3}, {2, 1, 2, 4}, {2, 1, 1, 5}, {2, 1, 0, 6}, {2, 0, 7, 0}, {2, 0, 6, 1}, {2, 0, 5, 2}, {2, 0, 4, 3}, {2, 0, 3, 4}, {2, 0, 2, 5}, {2, 0, 1, 6}, {2, 0, 0, 7}, {3, 0, 0, 0}, {3, 1, 0, 0}, {3, 0, 1, 0}, {3, 0, 0, 1}, {3, 2, 0, 0}, {3, 1, 1, 0}, {3, 1, 0, 1}, {3, 0, 2, 0}, {3, 0, 1, 1}, {3, 0, 0, 2}, {3, 3, 0, 0}, {3, 2, 1, 0}, {3, 2, 0, 1}, {3, 1, 2, 0}, {3, 1, 1, 1}, {3, 1, 0, 2}, {3, 0, 3, 0}, {3, 0, 2, 1}, {3, 0, 1, 2}, {3, 0, 0, 3}, {3, 4, 0, 0}, {3, 3, 1, 0}, {3, 3, 0, 1}, {3, 2, 2, 0}, {3, 2, 1, 1}, {3, 2, 0, 2}, {3, 1, 3, 0}, {3, 1, 2, 1}, {3, 1, 1, 2}, {3, 1, 0, 3}, {3, 0, 4, 0}, {3, 0, 3, 1}, {3, 0, 2, 2}, {3, 0, 1, 3}, {3, 0, 0, 4}, {3, 5, 0, 0}, {3, 4, 1, 0}, {3, 4, 0, 1}, {3, 3, 2, 0}, {3, 3, 1, 1}, {3, 3, 0, 2}, {3, 2, 3, 0}, {3, 2, 2, 1}, {3, 2, 1, 2}, {3, 2, 0, 3}, {3, 1, 4, 0}, {3, 1, 3, 1}, {3, 1, 2, 2}, {3, 1, 1, 3}, {3, 1, 0, 4}, {3, 0, 5, 0}, {3, 0, 4, 1}, {3, 0, 3, 2}, {3, 0, 2, 3}, {3, 0, 1, 4}, {3, 0, 0, 5}, {4, 0, 0, 0}, {4, 1, 0, 0}, {4, 0, 1, 0}, {4, 0, 0, 1}, {4, 2, 0, 0}, {4, 1, 1, 0}, {4, 1, 0, 1}, {4, 0, 2, 0}, {4, 0, 1, 1}, {4, 0, 0, 2}, {4, 3, 0, 0}, {4, 2, 1, 0}, {4, 2, 0, 1}, {4, 1, 2, 0}, {4, 1, 1, 1}, {4, 1, 0, 2}, {4, 0, 3, 0}, {4, 0, 2, 1}, {4, 0, 1, 2}, {4, 0, 0, 3}, {5, 0, 0, 0}, {5, 1, 0, 0}, {5, 0, 1, 0}, {5, 0, 0, 1}} alpha_index_times_count = 82520 diff --git a/mlip/potentials/templates/28g.mtp b/mlip/potentials/templates/28.almtp similarity index 99% rename from mlip/potentials/templates/28g.mtp rename to mlip/potentials/templates/28.almtp index 420553d..6201b56 100644 --- a/mlip/potentials/templates/28g.mtp +++ b/mlip/potentials/templates/28.almtp @@ -1,22 +1,14 @@ MTP version = 1.1.0 potential_name = MTP1m -species_count = 3 +species_count = 1 potential_tag = radial_basis_type = RBChebyshev min_dist = 2 max_dist = 5 radial_basis_size = 8 radial_funcs_count = 6 - radial_coeffs - 0-0 - {1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} - {0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00} -alpha_moments_count = 17366 + alpha_moments_count = 17366 alpha_index_basic_count = 866 alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {0, 7, 0, 0}, {0, 6, 1, 0}, {0, 6, 0, 1}, {0, 5, 2, 0}, {0, 5, 1, 1}, {0, 5, 0, 2}, {0, 4, 3, 0}, {0, 4, 2, 1}, {0, 4, 1, 2}, {0, 4, 0, 3}, {0, 3, 4, 0}, {0, 3, 3, 1}, {0, 3, 2, 2}, {0, 3, 1, 3}, {0, 3, 0, 4}, {0, 2, 5, 0}, {0, 2, 4, 1}, {0, 2, 3, 2}, {0, 2, 2, 3}, {0, 2, 1, 4}, {0, 2, 0, 5}, {0, 1, 6, 0}, {0, 1, 5, 1}, {0, 1, 4, 2}, {0, 1, 3, 3}, {0, 1, 2, 4}, {0, 1, 1, 5}, {0, 1, 0, 6}, {0, 0, 7, 0}, {0, 0, 6, 1}, {0, 0, 5, 2}, {0, 0, 4, 3}, {0, 0, 3, 4}, {0, 0, 2, 5}, {0, 0, 1, 6}, {0, 0, 0, 7}, {0, 8, 0, 0}, {0, 7, 1, 0}, {0, 7, 0, 1}, {0, 6, 2, 0}, {0, 6, 1, 1}, {0, 6, 0, 2}, {0, 5, 3, 0}, {0, 5, 2, 1}, {0, 5, 1, 2}, {0, 5, 0, 3}, {0, 4, 4, 0}, {0, 4, 3, 1}, {0, 4, 2, 2}, {0, 4, 1, 3}, {0, 4, 0, 4}, {0, 3, 5, 0}, {0, 3, 4, 1}, {0, 3, 3, 2}, {0, 3, 2, 3}, {0, 3, 1, 4}, {0, 3, 0, 5}, {0, 2, 6, 0}, {0, 2, 5, 1}, {0, 2, 4, 2}, {0, 2, 3, 3}, {0, 2, 2, 4}, {0, 2, 1, 5}, {0, 2, 0, 6}, {0, 1, 7, 0}, {0, 1, 6, 1}, {0, 1, 5, 2}, {0, 1, 4, 3}, {0, 1, 3, 4}, {0, 1, 2, 5}, {0, 1, 1, 6}, {0, 1, 0, 7}, {0, 0, 8, 0}, {0, 0, 7, 1}, {0, 0, 6, 2}, {0, 0, 5, 3}, {0, 0, 4, 4}, {0, 0, 3, 5}, {0, 0, 2, 6}, {0, 0, 1, 7}, {0, 0, 0, 8}, {0, 9, 0, 0}, {0, 8, 1, 0}, {0, 8, 0, 1}, {0, 7, 2, 0}, {0, 7, 1, 1}, {0, 7, 0, 2}, {0, 6, 3, 0}, {0, 6, 2, 1}, {0, 6, 1, 2}, {0, 6, 0, 3}, {0, 5, 4, 0}, {0, 5, 3, 1}, {0, 5, 2, 2}, {0, 5, 1, 3}, {0, 5, 0, 4}, {0, 4, 5, 0}, {0, 4, 4, 1}, {0, 4, 3, 2}, {0, 4, 2, 3}, {0, 4, 1, 4}, {0, 4, 0, 5}, {0, 3, 6, 0}, {0, 3, 5, 1}, {0, 3, 4, 2}, {0, 3, 3, 3}, {0, 3, 2, 4}, {0, 3, 1, 5}, {0, 3, 0, 6}, {0, 2, 7, 0}, {0, 2, 6, 1}, {0, 2, 5, 2}, {0, 2, 4, 3}, {0, 2, 3, 4}, {0, 2, 2, 5}, {0, 2, 1, 6}, {0, 2, 0, 7}, {0, 1, 8, 0}, {0, 1, 7, 1}, {0, 1, 6, 2}, {0, 1, 5, 3}, {0, 1, 4, 4}, {0, 1, 3, 5}, {0, 1, 2, 6}, {0, 1, 1, 7}, {0, 1, 0, 8}, {0, 0, 9, 0}, {0, 0, 8, 1}, {0, 0, 7, 2}, {0, 0, 6, 3}, {0, 0, 5, 4}, {0, 0, 4, 5}, {0, 0, 3, 6}, {0, 0, 2, 7}, {0, 0, 1, 8}, {0, 0, 0, 9}, {0, 10, 0, 0}, {0, 9, 1, 0}, {0, 9, 0, 1}, {0, 8, 2, 0}, {0, 8, 1, 1}, {0, 8, 0, 2}, {0, 7, 3, 0}, {0, 7, 2, 1}, {0, 7, 1, 2}, {0, 7, 0, 3}, {0, 6, 4, 0}, {0, 6, 3, 1}, {0, 6, 2, 2}, {0, 6, 1, 3}, {0, 6, 0, 4}, {0, 5, 5, 0}, {0, 5, 4, 1}, {0, 5, 3, 2}, {0, 5, 2, 3}, {0, 5, 1, 4}, {0, 5, 0, 5}, {0, 4, 6, 0}, {0, 4, 5, 1}, {0, 4, 4, 2}, {0, 4, 3, 3}, {0, 4, 2, 4}, {0, 4, 1, 5}, {0, 4, 0, 6}, {0, 3, 7, 0}, {0, 3, 6, 1}, {0, 3, 5, 2}, {0, 3, 4, 3}, {0, 3, 3, 4}, {0, 3, 2, 5}, {0, 3, 1, 6}, {0, 3, 0, 7}, {0, 2, 8, 0}, {0, 2, 7, 1}, {0, 2, 6, 2}, {0, 2, 5, 3}, {0, 2, 4, 4}, {0, 2, 3, 5}, {0, 2, 2, 6}, {0, 2, 1, 7}, {0, 2, 0, 8}, {0, 1, 9, 0}, {0, 1, 8, 1}, {0, 1, 7, 2}, {0, 1, 6, 3}, {0, 1, 5, 4}, {0, 1, 4, 5}, {0, 1, 3, 6}, {0, 1, 2, 7}, {0, 1, 1, 8}, {0, 1, 0, 9}, {0, 0, 10, 0}, {0, 0, 9, 1}, {0, 0, 8, 2}, {0, 0, 7, 3}, {0, 0, 6, 4}, {0, 0, 5, 5}, {0, 0, 4, 6}, {0, 0, 3, 7}, {0, 0, 2, 8}, {0, 0, 1, 9}, {0, 0, 0, 10}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {1, 5, 0, 0}, {1, 4, 1, 0}, {1, 4, 0, 1}, {1, 3, 2, 0}, {1, 3, 1, 1}, {1, 3, 0, 2}, {1, 2, 3, 0}, {1, 2, 2, 1}, {1, 2, 1, 2}, {1, 2, 0, 3}, {1, 1, 4, 0}, {1, 1, 3, 1}, {1, 1, 2, 2}, {1, 1, 1, 3}, {1, 1, 0, 4}, {1, 0, 5, 0}, {1, 0, 4, 1}, {1, 0, 3, 2}, {1, 0, 2, 3}, {1, 0, 1, 4}, {1, 0, 0, 5}, {1, 6, 0, 0}, {1, 5, 1, 0}, {1, 5, 0, 1}, {1, 4, 2, 0}, {1, 4, 1, 1}, {1, 4, 0, 2}, {1, 3, 3, 0}, {1, 3, 2, 1}, {1, 3, 1, 2}, {1, 3, 0, 3}, {1, 2, 4, 0}, {1, 2, 3, 1}, {1, 2, 2, 2}, {1, 2, 1, 3}, {1, 2, 0, 4}, {1, 1, 5, 0}, {1, 1, 4, 1}, {1, 1, 3, 2}, {1, 1, 2, 3}, {1, 1, 1, 4}, {1, 1, 0, 5}, {1, 0, 6, 0}, {1, 0, 5, 1}, {1, 0, 4, 2}, {1, 0, 3, 3}, {1, 0, 2, 4}, {1, 0, 1, 5}, {1, 0, 0, 6}, {1, 7, 0, 0}, {1, 6, 1, 0}, {1, 6, 0, 1}, {1, 5, 2, 0}, {1, 5, 1, 1}, {1, 5, 0, 2}, {1, 4, 3, 0}, {1, 4, 2, 1}, {1, 4, 1, 2}, {1, 4, 0, 3}, {1, 3, 4, 0}, {1, 3, 3, 1}, {1, 3, 2, 2}, {1, 3, 1, 3}, {1, 3, 0, 4}, {1, 2, 5, 0}, {1, 2, 4, 1}, {1, 2, 3, 2}, {1, 2, 2, 3}, {1, 2, 1, 4}, {1, 2, 0, 5}, {1, 1, 6, 0}, {1, 1, 5, 1}, {1, 1, 4, 2}, {1, 1, 3, 3}, {1, 1, 2, 4}, {1, 1, 1, 5}, {1, 1, 0, 6}, {1, 0, 7, 0}, {1, 0, 6, 1}, {1, 0, 5, 2}, {1, 0, 4, 3}, {1, 0, 3, 4}, {1, 0, 2, 5}, {1, 0, 1, 6}, {1, 0, 0, 7}, {1, 8, 0, 0}, {1, 7, 1, 0}, {1, 7, 0, 1}, {1, 6, 2, 0}, {1, 6, 1, 1}, {1, 6, 0, 2}, {1, 5, 3, 0}, {1, 5, 2, 1}, {1, 5, 1, 2}, {1, 5, 0, 3}, {1, 4, 4, 0}, {1, 4, 3, 1}, {1, 4, 2, 2}, {1, 4, 1, 3}, {1, 4, 0, 4}, {1, 3, 5, 0}, {1, 3, 4, 1}, {1, 3, 3, 2}, {1, 3, 2, 3}, {1, 3, 1, 4}, {1, 3, 0, 5}, {1, 2, 6, 0}, {1, 2, 5, 1}, {1, 2, 4, 2}, {1, 2, 3, 3}, {1, 2, 2, 4}, {1, 2, 1, 5}, {1, 2, 0, 6}, {1, 1, 7, 0}, {1, 1, 6, 1}, {1, 1, 5, 2}, {1, 1, 4, 3}, {1, 1, 3, 4}, {1, 1, 2, 5}, {1, 1, 1, 6}, {1, 1, 0, 7}, {1, 0, 8, 0}, {1, 0, 7, 1}, {1, 0, 6, 2}, {1, 0, 5, 3}, {1, 0, 4, 4}, {1, 0, 3, 5}, {1, 0, 2, 6}, {1, 0, 1, 7}, {1, 0, 0, 8}, {1, 9, 0, 0}, {1, 8, 1, 0}, {1, 8, 0, 1}, {1, 7, 2, 0}, {1, 7, 1, 1}, {1, 7, 0, 2}, {1, 6, 3, 0}, {1, 6, 2, 1}, {1, 6, 1, 2}, {1, 6, 0, 3}, {1, 5, 4, 0}, {1, 5, 3, 1}, {1, 5, 2, 2}, {1, 5, 1, 3}, {1, 5, 0, 4}, {1, 4, 5, 0}, {1, 4, 4, 1}, {1, 4, 3, 2}, {1, 4, 2, 3}, {1, 4, 1, 4}, {1, 4, 0, 5}, {1, 3, 6, 0}, {1, 3, 5, 1}, {1, 3, 4, 2}, {1, 3, 3, 3}, {1, 3, 2, 4}, {1, 3, 1, 5}, {1, 3, 0, 6}, {1, 2, 7, 0}, {1, 2, 6, 1}, {1, 2, 5, 2}, {1, 2, 4, 3}, {1, 2, 3, 4}, {1, 2, 2, 5}, {1, 2, 1, 6}, {1, 2, 0, 7}, {1, 1, 8, 0}, {1, 1, 7, 1}, {1, 1, 6, 2}, {1, 1, 5, 3}, {1, 1, 4, 4}, {1, 1, 3, 5}, {1, 1, 2, 6}, {1, 1, 1, 7}, {1, 1, 0, 8}, {1, 0, 9, 0}, {1, 0, 8, 1}, {1, 0, 7, 2}, {1, 0, 6, 3}, {1, 0, 5, 4}, {1, 0, 4, 5}, {1, 0, 3, 6}, {1, 0, 2, 7}, {1, 0, 1, 8}, {1, 0, 0, 9}, {1, 10, 0, 0}, {1, 9, 1, 0}, {1, 9, 0, 1}, {1, 8, 2, 0}, {1, 8, 1, 1}, {1, 8, 0, 2}, {1, 7, 3, 0}, {1, 7, 2, 1}, {1, 7, 1, 2}, {1, 7, 0, 3}, {1, 6, 4, 0}, {1, 6, 3, 1}, {1, 6, 2, 2}, {1, 6, 1, 3}, {1, 6, 0, 4}, {1, 5, 5, 0}, {1, 5, 4, 1}, {1, 5, 3, 2}, {1, 5, 2, 3}, {1, 5, 1, 4}, {1, 5, 0, 5}, {1, 4, 6, 0}, {1, 4, 5, 1}, {1, 4, 4, 2}, {1, 4, 3, 3}, {1, 4, 2, 4}, {1, 4, 1, 5}, {1, 4, 0, 6}, {1, 3, 7, 0}, {1, 3, 6, 1}, {1, 3, 5, 2}, {1, 3, 4, 3}, {1, 3, 3, 4}, {1, 3, 2, 5}, {1, 3, 1, 6}, {1, 3, 0, 7}, {1, 2, 8, 0}, {1, 2, 7, 1}, {1, 2, 6, 2}, {1, 2, 5, 3}, {1, 2, 4, 4}, {1, 2, 3, 5}, {1, 2, 2, 6}, {1, 2, 1, 7}, {1, 2, 0, 8}, {1, 1, 9, 0}, {1, 1, 8, 1}, {1, 1, 7, 2}, {1, 1, 6, 3}, {1, 1, 5, 4}, {1, 1, 4, 5}, {1, 1, 3, 6}, {1, 1, 2, 7}, {1, 1, 1, 8}, {1, 1, 0, 9}, {1, 0, 10, 0}, {1, 0, 9, 1}, {1, 0, 8, 2}, {1, 0, 7, 3}, {1, 0, 6, 4}, {1, 0, 5, 5}, {1, 0, 4, 6}, {1, 0, 3, 7}, {1, 0, 2, 8}, {1, 0, 1, 9}, {1, 0, 0, 10}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {2, 3, 0, 0}, {2, 2, 1, 0}, {2, 2, 0, 1}, {2, 1, 2, 0}, {2, 1, 1, 1}, {2, 1, 0, 2}, {2, 0, 3, 0}, {2, 0, 2, 1}, {2, 0, 1, 2}, {2, 0, 0, 3}, {2, 4, 0, 0}, {2, 3, 1, 0}, {2, 3, 0, 1}, {2, 2, 2, 0}, {2, 2, 1, 1}, {2, 2, 0, 2}, {2, 1, 3, 0}, {2, 1, 2, 1}, {2, 1, 1, 2}, {2, 1, 0, 3}, {2, 0, 4, 0}, {2, 0, 3, 1}, {2, 0, 2, 2}, {2, 0, 1, 3}, {2, 0, 0, 4}, {2, 5, 0, 0}, {2, 4, 1, 0}, {2, 4, 0, 1}, {2, 3, 2, 0}, {2, 3, 1, 1}, {2, 3, 0, 2}, {2, 2, 3, 0}, {2, 2, 2, 1}, {2, 2, 1, 2}, {2, 2, 0, 3}, {2, 1, 4, 0}, {2, 1, 3, 1}, {2, 1, 2, 2}, {2, 1, 1, 3}, {2, 1, 0, 4}, {2, 0, 5, 0}, {2, 0, 4, 1}, {2, 0, 3, 2}, {2, 0, 2, 3}, {2, 0, 1, 4}, {2, 0, 0, 5}, {2, 6, 0, 0}, {2, 5, 1, 0}, {2, 5, 0, 1}, {2, 4, 2, 0}, {2, 4, 1, 1}, {2, 4, 0, 2}, {2, 3, 3, 0}, {2, 3, 2, 1}, {2, 3, 1, 2}, {2, 3, 0, 3}, {2, 2, 4, 0}, {2, 2, 3, 1}, {2, 2, 2, 2}, {2, 2, 1, 3}, {2, 2, 0, 4}, {2, 1, 5, 0}, {2, 1, 4, 1}, {2, 1, 3, 2}, {2, 1, 2, 3}, {2, 1, 1, 4}, {2, 1, 0, 5}, {2, 0, 6, 0}, {2, 0, 5, 1}, {2, 0, 4, 2}, {2, 0, 3, 3}, {2, 0, 2, 4}, {2, 0, 1, 5}, {2, 0, 0, 6}, {2, 7, 0, 0}, {2, 6, 1, 0}, {2, 6, 0, 1}, {2, 5, 2, 0}, {2, 5, 1, 1}, {2, 5, 0, 2}, {2, 4, 3, 0}, {2, 4, 2, 1}, {2, 4, 1, 2}, {2, 4, 0, 3}, {2, 3, 4, 0}, {2, 3, 3, 1}, {2, 3, 2, 2}, {2, 3, 1, 3}, {2, 3, 0, 4}, {2, 2, 5, 0}, {2, 2, 4, 1}, {2, 2, 3, 2}, {2, 2, 2, 3}, {2, 2, 1, 4}, {2, 2, 0, 5}, {2, 1, 6, 0}, {2, 1, 5, 1}, {2, 1, 4, 2}, {2, 1, 3, 3}, {2, 1, 2, 4}, {2, 1, 1, 5}, {2, 1, 0, 6}, {2, 0, 7, 0}, {2, 0, 6, 1}, {2, 0, 5, 2}, {2, 0, 4, 3}, {2, 0, 3, 4}, {2, 0, 2, 5}, {2, 0, 1, 6}, {2, 0, 0, 7}, {2, 8, 0, 0}, {2, 7, 1, 0}, {2, 7, 0, 1}, {2, 6, 2, 0}, {2, 6, 1, 1}, {2, 6, 0, 2}, {2, 5, 3, 0}, {2, 5, 2, 1}, {2, 5, 1, 2}, {2, 5, 0, 3}, {2, 4, 4, 0}, {2, 4, 3, 1}, {2, 4, 2, 2}, {2, 4, 1, 3}, {2, 4, 0, 4}, {2, 3, 5, 0}, {2, 3, 4, 1}, {2, 3, 3, 2}, {2, 3, 2, 3}, {2, 3, 1, 4}, {2, 3, 0, 5}, {2, 2, 6, 0}, {2, 2, 5, 1}, {2, 2, 4, 2}, {2, 2, 3, 3}, {2, 2, 2, 4}, {2, 2, 1, 5}, {2, 2, 0, 6}, {2, 1, 7, 0}, {2, 1, 6, 1}, {2, 1, 5, 2}, {2, 1, 4, 3}, {2, 1, 3, 4}, {2, 1, 2, 5}, {2, 1, 1, 6}, {2, 1, 0, 7}, {2, 0, 8, 0}, {2, 0, 7, 1}, {2, 0, 6, 2}, {2, 0, 5, 3}, {2, 0, 4, 4}, {2, 0, 3, 5}, {2, 0, 2, 6}, {2, 0, 1, 7}, {2, 0, 0, 8}, {3, 0, 0, 0}, {3, 1, 0, 0}, {3, 0, 1, 0}, {3, 0, 0, 1}, {3, 2, 0, 0}, {3, 1, 1, 0}, {3, 1, 0, 1}, {3, 0, 2, 0}, {3, 0, 1, 1}, {3, 0, 0, 2}, {3, 3, 0, 0}, {3, 2, 1, 0}, {3, 2, 0, 1}, {3, 1, 2, 0}, {3, 1, 1, 1}, {3, 1, 0, 2}, {3, 0, 3, 0}, {3, 0, 2, 1}, {3, 0, 1, 2}, {3, 0, 0, 3}, {3, 4, 0, 0}, {3, 3, 1, 0}, {3, 3, 0, 1}, {3, 2, 2, 0}, {3, 2, 1, 1}, {3, 2, 0, 2}, {3, 1, 3, 0}, {3, 1, 2, 1}, {3, 1, 1, 2}, {3, 1, 0, 3}, {3, 0, 4, 0}, {3, 0, 3, 1}, {3, 0, 2, 2}, {3, 0, 1, 3}, {3, 0, 0, 4}, {3, 5, 0, 0}, {3, 4, 1, 0}, {3, 4, 0, 1}, {3, 3, 2, 0}, {3, 3, 1, 1}, {3, 3, 0, 2}, {3, 2, 3, 0}, {3, 2, 2, 1}, {3, 2, 1, 2}, {3, 2, 0, 3}, {3, 1, 4, 0}, {3, 1, 3, 1}, {3, 1, 2, 2}, {3, 1, 1, 3}, {3, 1, 0, 4}, {3, 0, 5, 0}, {3, 0, 4, 1}, {3, 0, 3, 2}, {3, 0, 2, 3}, {3, 0, 1, 4}, {3, 0, 0, 5}, {3, 6, 0, 0}, {3, 5, 1, 0}, {3, 5, 0, 1}, {3, 4, 2, 0}, {3, 4, 1, 1}, {3, 4, 0, 2}, {3, 3, 3, 0}, {3, 3, 2, 1}, {3, 3, 1, 2}, {3, 3, 0, 3}, {3, 2, 4, 0}, {3, 2, 3, 1}, {3, 2, 2, 2}, {3, 2, 1, 3}, {3, 2, 0, 4}, {3, 1, 5, 0}, {3, 1, 4, 1}, {3, 1, 3, 2}, {3, 1, 2, 3}, {3, 1, 1, 4}, {3, 1, 0, 5}, {3, 0, 6, 0}, {3, 0, 5, 1}, {3, 0, 4, 2}, {3, 0, 3, 3}, {3, 0, 2, 4}, {3, 0, 1, 5}, {3, 0, 0, 6}, {4, 0, 0, 0}, {4, 1, 0, 0}, {4, 0, 1, 0}, {4, 0, 0, 1}, {4, 2, 0, 0}, {4, 1, 1, 0}, {4, 1, 0, 1}, {4, 0, 2, 0}, {4, 0, 1, 1}, {4, 0, 0, 2}, {4, 3, 0, 0}, {4, 2, 1, 0}, {4, 2, 0, 1}, {4, 1, 2, 0}, {4, 1, 1, 1}, {4, 1, 0, 2}, {4, 0, 3, 0}, {4, 0, 2, 1}, {4, 0, 1, 2}, {4, 0, 0, 3}, {4, 4, 0, 0}, {4, 3, 1, 0}, {4, 3, 0, 1}, {4, 2, 2, 0}, {4, 2, 1, 1}, {4, 2, 0, 2}, {4, 1, 3, 0}, {4, 1, 2, 1}, {4, 1, 1, 2}, {4, 1, 0, 3}, {4, 0, 4, 0}, {4, 0, 3, 1}, {4, 0, 2, 2}, {4, 0, 1, 3}, {4, 0, 0, 4}, {5, 0, 0, 0}, {5, 1, 0, 0}, {5, 0, 1, 0}, {5, 0, 0, 1}, {5, 2, 0, 0}, {5, 1, 1, 0}, {5, 1, 0, 1}, {5, 0, 2, 0}, {5, 0, 1, 1}, {5, 0, 0, 2}} alpha_index_times_count = 180069