diff --git a/common/python/nomadcore/structure_types.py b/common/python/nomadcore/structure_types.py index 40a4b8971b7784067438e1a07e73c93339383197..9747eb034af005a34da5d465b2c3d1331e143e9f 100644 --- a/common/python/nomadcore/structure_types.py +++ b/common/python/nomadcore/structure_types.py @@ -1,14 +1,13 @@ # -*- coding: utf-8 -*- -structure_types_by_spacegroup = { - 1: [{'aflow_prototype_id': 'ABC2_aP16_1_4a_4a_8a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_aP16_1_4a_4a_8a.html', - 'Notes': '-', +structure_types_by_spacegroup = {1: [{'Notes': '-', 'Pearsons Symbol': 'aP16', 'Prototype': 'AsKSe2', 'Space Group': 'P1', 'Space Group Number': 1, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a16', + 'aflow_prototype_id': 'ABC2_aP16_1_4a_4a_8a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_aP16_1_4a_4a_8a.html', 'atom_labels': ['As', 'As', 'As', @@ -23,7 +22,7 @@ structure_types_by_spacegroup = { 'Se', 'Se', 'Se', - 'Sn', + 'Se', 'Se'], 'atom_positions': [[1.8168765e-10, 8.613764600000001e-11, @@ -66,16 +65,17 @@ structure_types_by_spacegroup = { [-1.9740983800000002e-10, -1.57179078e-10, 6.04874577e-10]], - 'normalized_wyckoff': {'a': {'X_0': 7, 'X_1': 4, 'X_2': 4, 'X_3': 1}}}, - {'aflow_prototype_id': 'AB2_aP12_1_4a_8a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_aP12_1_4a_8a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 7, 'X_1': 4, 'X_2': 4, 'X_3': 1}}, + 'normalized_wysytax': {'a': {'X_0': 2, 'X_1': 1, 'X_2': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'aP12', 'Prototype': 'FeS2', 'Space Group': 'P1', 'Space Group Number': 1, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a12', + 'aflow_prototype_id': 'AB2_aP12_1_4a_8a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_aP12_1_4a_8a.html', 'atom_labels': ['Fe', 'Fe', 'Fe', @@ -93,50 +93,33 @@ structure_types_by_spacegroup = { 2.7290845999999996e-10], [5.417e-13, 1.0834e-12, 1.6250999999999998e-12], [2.6900821999999996e-10, 5.417e-14, 2.7280012e-10], - [2.7090417e-10, - 2.7193339999999996e-10, - 5.9587e-13], - [6.213299e-11, - 4.7972952e-10, - 2.0806696999999998e-10], - [6.224133e-11, - 3.3119537999999995e-10, - 4.7918782e-10], - [2.0893369e-10, - 6.289136999999999e-11, - 4.7897114e-10], - [2.0893369e-10, - 2.0757944e-10, - 2.0801279999999998e-10], - [3.3319967000000003e-10, - 3.3217044e-10, - 3.3244129e-10], - [3.3330801000000004e-10, - 4.8021705e-10, - 6.180797e-11], - [4.796211799999999e-10, - 6.267469e-11, - 3.3276631e-10], + [2.7090417e-10, 2.7193339999999996e-10, 5.9587e-13], + [6.213299e-11, 4.7972952e-10, 2.0806696999999998e-10], + [6.224133e-11, 3.3119537999999995e-10, 4.7918782e-10], + [2.0893369e-10, 6.289136999999999e-11, 4.7897114e-10], + [2.0893369e-10, 2.0757944e-10, 2.0801279999999998e-10], + [3.3319967000000003e-10, 3.3217044e-10, 3.3244129e-10], + [3.3330801000000004e-10, 4.8021705e-10, 6.180797e-11], + [4.796211799999999e-10, 6.267469e-11, 3.3276631e-10], [4.796211799999999e-10, 2.0682105999999998e-10, 6.224133e-11]], 'lattice_vectors': [[5.417e-10, 0.0, 0.0], [0.0, 5.417e-10, 0.0], - [0.0, 0.0, 5.417e-10]]}], - 2: [{'aflow_prototype_id': 'A_aP4_2_aci', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_aP4_2_aci.html', - 'Notes': '-', + [0.0, 0.0, 5.417e-10]], + 'normalized_wysytax': {'a': {'X_0': 2, 'X_1': 1}}}], + 2: [{'Notes': '-', 'Pearsons Symbol': 'aP4', 'Prototype': 'Cf', 'Space Group': 'P1', 'Space Group Number': 2, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'aci', + 'aflow_prototype_id': 'A_aP4_2_aci', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_aP4_2_aci.html', 'atom_labels': ['Cf', 'Cf', 'Cf', 'Cf'], 'atom_positions': [[0.0, 0.0, 0.0], - [2.7787000000000002e-11, - 3.6955700000000004e-10, - 0.0], + [2.7787000000000002e-11, 3.6955700000000004e-10, 0.0], [2.1377892799999999e-10, 1.9265115300000001e-10, 1.20497838e-10], @@ -144,19 +127,20 @@ structure_types_by_spacegroup = { -1.9265115300000001e-10, -1.20497838e-10]], 'lattice_vectors': [[3.307e-10, 0.0, 0.0], - [5.5574000000000004e-11, - 7.391140000000001e-10, - 0.0], - [2.3614e-11, 2.819e-12, 2.78286e-10]]}, - {'aflow_prototype_id': 'A2B_aP6_2_2i_i', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_aP6_2_2i_i.html', - 'Notes': '-', + [5.5574000000000004e-11, 7.391140000000001e-10, 0.0], + [2.3614e-11, 2.819e-12, 2.78286e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, + 'b': {'X_0': 1}, + 'i': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'aP6', 'Prototype': 'P2I4', 'Space Group': 'P1', 'Space Group Number': 2, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'i3', + 'aflow_prototype_id': 'A2B_aP6_2_2i_i', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_aP6_2_2i_i.html', 'atom_labels': ['P', 'P', 'I', 'I', 'I', 'I'], 'atom_positions': [[1.6705481000000002e-11, 4.91033677e-10, @@ -175,16 +159,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.56e-10, 0.0, 0.0], [-1.00696027e-10, 6.98782019e-10, 0.0], [-2.15943322e-10, 9.6138158e-11, 7.01231728e-10]], - 'normalized_wyckoff': {'i': {'X_0': 2, 'X_1': 1}}}], - 3: [{'aflow_prototype_id': 'A2B_mP12_3_bc3e_2e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_mP12_3_bc3e_2e.html', - 'Notes': 'found in atomistic simulations', + 'normalized_wyckoff': {'i': {'X_0': 2, 'X_1': 1}}, + 'normalized_wysytax': {'i': {'X_0': 2, 'X_1': 1}}}], + 3: [{'Notes': 'found in atomistic simulations', 'Pearsons Symbol': 'mP12', 'Prototype': 'O2Si', 'Space Group': 'P2', 'Space Group Number': 3, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'bce5', + 'aflow_prototype_id': 'A2B_mP12_3_bc3e_2e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_mP12_3_bc3e_2e.html', 'atom_labels': ['O', 'O', 'O', @@ -213,39 +198,39 @@ structure_types_by_spacegroup = { [0.0, 4.1294e-10, 0.0], [-1.46368596e-10, 0.0, 7.27532464e-10]], 'normalized_wyckoff': {'b': {'X_0': 1}, + 'c': {'X_0': 1}, + 'e': {'X_0': 6, 'X_1': 4}}, + 'normalized_wysytax': {'b': {'X_0': 1}, 'c': {'X_0': 1}, 'e': {'X_0': 6, 'X_1': 4}}}], - 4: [{'aflow_prototype_id': 'A_mP4_4_2a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP4_4_2a.html', - 'Notes': 'high-pressure Te', + 4: [{'Notes': 'high-pressure Te', 'Pearsons Symbol': 'mP4', 'Prototype': 'Te', 'Space Group': 'P21', 'Space Group Number': 4, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a2', + 'aflow_prototype_id': 'A_mP4_4_2a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP4_4_2a.html', 'atom_labels': ['Te', 'Te', 'Te', 'Te'], - 'atom_positions': [[6.6797285e-11, - 1.72799e-10, - 2.2822447700000003e-10], - [-6.6797285e-11, - 5.48449e-10, - -2.2822447700000003e-10], + 'atom_positions': [[6.6797285e-11, 1.72799e-10, 2.2822447700000003e-10], + [-6.6797285e-11, 5.48449e-10, -2.2822447700000003e-10], [1.48541887e-10, 0.0, 9.509353e-12], [-1.48541887e-10, 3.7565e-10, -9.509353e-12]], 'lattice_vectors': [[3.1040000000000003e-10, 0.0, 0.0], [0.0, 7.513e-10, 0.0], [-2.2505655999999998e-11, 0.0, 4.7546766e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}], - 9: [{'aflow_prototype_id': 'A2B_mC144_9_24a_12a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_mC144_9_24a_12a.html', - 'Notes': 'monoclinic low tridymite', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}], + 9: [{'Notes': 'monoclinic low tridymite', 'Pearsons Symbol': 'mC144', 'Prototype': 'O2Si', 'Space Group': 'Cc', 'Space Group Number': 9, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a36', + 'aflow_prototype_id': 'A2B_mC144_9_24a_12a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_mC144_9_24a_12a.html', 'atom_labels': ['O', 'O', 'O', @@ -348,9 +333,7 @@ structure_types_by_spacegroup = { [6.566640722827e-10, -1.7611264e-10, 3.988308225564e-10], - [6.714046901398e-10, - 7.404736e-11, - 3.285028142136e-10], + [6.714046901398e-10, 7.404736e-11, 3.285028142136e-10], [3.4685521363980014e-10, -7.404736e-11, 1.4739101162135998e-09], @@ -447,9 +430,7 @@ structure_types_by_spacegroup = { [6.016505235e-10, 2.3414976000000003e-10, 1.145407302e-09], - [9.262000000000001e-10, - -2.3414976000000003e-10, - 0.0], + [9.262000000000001e-10, -2.3414976000000003e-10, 0.0], [1.2850713940205999e-09, 4.5028800000000185e-12, 2.0571515143919996e-10], @@ -537,25 +518,22 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[9.262e-10, -2.5016e-10, 0.0], [9.262e-10, 2.5016e-10, 0.0], [-6.49098953e-10, 0.0, 2.290814604e-09]], - 'normalized_wyckoff': {'a': {'X_0': 2, 'X_1': 1}}}], - 11: [{'aflow_prototype_id': 'ABC3_mP10_11_e_e_ef', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC3_mP10_11_e_e_ef.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 2, 'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 2, 'X_1': 1}}}], + 11: [{'Notes': '-', 'Pearsons Symbol': 'mP10', 'Prototype': 'KClO3', 'Space Group': 'P21/m', 'Space Group Number': 11, 'Strukturbericht Designation': 'G06', 'Wyckoff Positions': 'e3f', + 'aflow_prototype_id': 'ABC3_mP10_11_e_e_ef', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC3_mP10_11_e_e_ef.html', 'atom_labels': ['K', 'K', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O'], 'atom_positions': [[2.38687732e-10, 1.395e-10, -1.99429273e-10], [-2.38687732e-10, -1.395e-10, 1.99429273e-10], - [8.743889000000001e-12, - 1.395e-10, - 1.17114506e-10], - [-8.743889000000001e-12, - -1.395e-10, - -1.17114506e-10], + [8.743889000000001e-12, 1.395e-10, 1.17114506e-10], + [-8.743889000000001e-12, -1.395e-10, -1.17114506e-10], [1.62269415e-10, 1.395e-10, 7.4284058e-11], [-1.62269415e-10, -1.395e-10, -7.4284058e-11], [2.53995e-13, 1.5624e-11, 1.86044759e-10], @@ -566,16 +544,18 @@ structure_types_by_spacegroup = { [0.0, 5.58e-10, 0.0], [-2.3108635e-10, 0.0, 6.692257500000001e-10]], 'normalized_wyckoff': {'e': {'X_0': 1, 'X_1': 1, 'X_2': 1}, + 'f': {'X_0': 2}}, + 'normalized_wysytax': {'e': {'X_0': 1, 'X_1': 1, 'X_2': 1}, 'f': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB_mP4_11_e_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_mP4_11_e_e.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'mP4', 'Prototype': 'NiTi', 'Space Group': 'P21/m', 'Space Group Number': 11, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'e2', + 'aflow_prototype_id': 'AB_mP4_11_e_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_mP4_11_e_e.html', 'atom_labels': ['Ni', 'Ni', 'Ti', 'Ti'], 'atom_positions': [[2.24038147e-10, 1.0275000000000001e-10, @@ -590,16 +570,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.884e-10, 0.0, 0.0], [0.0, 4.1100000000000003e-10, 0.0], [-6.573042500000001e-11, 0.0, 4.61846036e-10]], - 'normalized_wyckoff': {'e': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'A_mP16_11_8e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP16_11_8e.html', - 'Notes': '-', + 'normalized_wyckoff': {'e': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'e': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'mP16', 'Prototype': 'Pu (alpha)', 'Space Group': 'P21/m', 'Space Group Number': 11, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'e8', + 'aflow_prototype_id': 'A_mP16_11_8e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP16_11_8e.html', 'atom_labels': ['Pu', 'Pu', 'Pu', @@ -667,24 +648,23 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[6.183e-10, 0.0, 0.0], [0.0, 4.822e-10, 0.0], [-2.2381441e-10, 0.0, 1.07321051e-09]], - 'normalized_wyckoff': {'e': {'X_0': 1}}}], - 12: [{'aflow_prototype_id': 'AB3_mC16_12_g_ij', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_mC16_12_g_ij.html', - 'Notes': '-', + 'normalized_wyckoff': {'e': {'X_0': 1}}, + 'normalized_wysytax': {'e': {'X_0': 1}}}], + 12: [{'Notes': '-', 'Pearsons Symbol': 'mC16', 'Prototype': 'AlCl3', 'Space Group': 'C2/m', 'Space Group Number': 12, 'Strukturbericht Designation': 'D015', 'Wyckoff Positions': 'gij', + 'aflow_prototype_id': 'AB3_mC16_12_g_ij', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_mC16_12_g_ij.html', 'atom_labels': ['Al', 'Al', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'], 'atom_positions': [[0.0, 1.70674e-10, 0.0], [0.0, -1.70674e-10, 0.0], [9.2104371e-11, 0.0, 1.28301328e-10], [-9.2104371e-11, 0.0, -1.28301328e-10], - [1.8968762900000001e-10, - 1.7885e-10, - -1.28301328e-10], + [1.8968762900000001e-10, 1.7885e-10, -1.28301328e-10], [1.8968762900000001e-10, -1.7885e-10, -1.28301328e-10], @@ -699,16 +679,19 @@ structure_types_by_spacegroup = { [-1.9035446800000001e-10, 0.0, 5.85850814e-10]], 'normalized_wyckoff': {'g': {'X_1': 1}, 'i': {'X_0': 1}, + 'j': {'X_0': 2}}, + 'normalized_wysytax': {'g': {'X_1': 1}, + 'i': {'X_0': 2}, 'j': {'X_0': 2}}}, - {'aflow_prototype_id': 'A5B2_mC14_12_a2i_i', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B2_mC14_12_a2i_i.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'mC14', 'Prototype': 'Au5Mn2', 'Space Group': 'C2/m', 'Space Group Number': 12, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ai2', + 'aflow_prototype_id': 'A5B2_mC14_12_a2i_i', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B2_mC14_12_a2i_i.html', 'atom_labels': ['Au', 'Au', 'Au', 'Au', 'Au', 'Mn', 'Mn'], 'atom_positions': [[0.0, 0.0, 0.0], [9.4820204e-11, 0.0, 2.75533062e-10], @@ -724,16 +707,17 @@ structure_types_by_spacegroup = { 1.9770000000000003e-10, 0.0], [-8.524055e-11, 0.0, 6.422682100000001e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'i': {'X_0': 4, 'X_1': 2}}}, - {'aflow_prototype_id': 'AB2_mC6_12_a_i', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_mC6_12_a_i.html', - 'Notes': 'calaverite', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'i': {'X_0': 4, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'i': {'X_0': 4, 'X_1': 2}}}, + {'Notes': 'calaverite', 'Pearsons Symbol': 'mC6', 'Prototype': 'AuTe2', 'Space Group': 'C2/m', 'Space Group Number': 12, 'Strukturbericht Designation': 'C34', 'Wyckoff Positions': 'ai', + 'aflow_prototype_id': 'AB2_mC6_12_a_i', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_mC6_12_a_i.html', 'atom_labels': ['Au', 'Te', 'Te'], 'atom_positions': [[0.0, 0.0, 0.0], [4.94633546778477e-10, 0.0, 1.46443374312183e-10], @@ -741,32 +725,34 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[3.5945e-10, -2.2035e-10, 0.0], [3.5945e-10, 2.2035e-10, 0.0], [3.5388293e-13, 0.0, 5.0689987647e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'i': {'X_0': 2}}}, - {'aflow_prototype_id': 'A_mC4_12_i', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mC4_12_i.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'i': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'i': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'mC4', 'Prototype': 'O2 (alpha)', 'Space Group': 'C2/m', 'Space Group Number': 12, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'i', + 'aflow_prototype_id': 'A_mC4_12_i', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mC4_12_i.html', 'atom_labels': ['O', 'O'], 'atom_positions': [[-1.741585e-12, 0.0, 6.416699300000001e-11], [1.741585e-12, 0.0, -6.416699300000001e-11]], 'lattice_vectors': [[2.6945000000000004e-10, -1.7165e-10, 0.0], [2.6945000000000004e-10, 1.7165e-10, 0.0], [-3.41088214e-10, 0.0, 3.75245573e-10]], - 'normalized_wyckoff': {'i': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_mC34_12_ah3i2j', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mC34_12_ah3i2j.html', - 'Notes': 'alternate orientation', + 'normalized_wyckoff': {'i': {'X_0': 1}}, + 'normalized_wysytax': {'i': {'X_0': 1}}}, + {'Notes': 'alternate orientation', 'Pearsons Symbol': 'mC34', 'Prototype': 'Pu (beta)', 'Space Group': 'B2/m', 'Space Group Number': 12, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ahi3j2', + 'aflow_prototype_id': 'A_mC34_12_ah3i2j', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mC34_12_ah3i2j.html', 'atom_labels': ['Pu', 'Pu', 'Pu', @@ -815,16 +801,20 @@ structure_types_by_spacegroup = { 'normalized_wyckoff': {'a': {'X_0': 1}, 'h': {'X_0': 2}, 'i': {'X_0': 6}, - 'j': {'X_0': 8}}}], - 13: [{'aflow_prototype_id': 'ABC4_mP12_13_e_a_2g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC4_mP12_13_e_a_2g.html', - 'Notes': '-', + 'j': {'X_0': 8}}, + 'normalized_wysytax': {'a': {'X_0': 1}, + 'h': {'X_0': 1}, + 'i': {'X_0': 6}, + 'j': {'X_0': 4}}}], + 13: [{'Notes': '-', 'Pearsons Symbol': 'mP12', 'Prototype': 'AgAuTe4', 'Space Group': 'P2/c', 'Space Group Number': 13, 'Strukturbericht Designation': 'E1b', 'Wyckoff Positions': 'aeg2', + 'aflow_prototype_id': 'ABC4_mP12_13_e_a_2g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC4_mP12_13_e_a_2g.html', 'atom_labels': ['Ag', 'Ag', 'Au', @@ -841,9 +831,7 @@ structure_types_by_spacegroup = { [-6.019299450000001e-10, 0.0, 4.14778665e-10], [-3.00964973e-10, 1.94417e-10, 2.07389332e-10], [3.00964973e-10, -1.94417e-10, -2.07389332e-10], - [2.6821186e-10, - 1.3919000000000002e-11, - -8.29557e-13], + [2.6821186e-10, 1.3919000000000002e-11, -8.29557e-13], [-8.701418049999999e-10, 1.3919000000000002e-11, 4.15608222e-10], @@ -856,9 +844,7 @@ structure_types_by_spacegroup = { [-3.4715074000000004e-11, 1.90825e-10, 1.9494597199999998e-10], - [-5.672148710000001e-10, - 1.90825e-10, - 2.19832692e-10], + [-5.672148710000001e-10, 1.90825e-10, 2.19832692e-10], [3.4715074000000004e-11, -1.90825e-10, -1.9494597199999998e-10], @@ -868,16 +854,19 @@ structure_types_by_spacegroup = { [-1.2038598909999999e-09, 0.0, 8.29557329e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'f': {'X_2': 1}, + 'g': {'X_0': 4}}, + 'normalized_wysytax': {'d': {'X_1': 1}, + 'e': {'X_2': 1}, 'g': {'X_0': 4}}}, - {'aflow_prototype_id': 'A_mP84_13_21g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP84_13_21g.html', - 'Notes': 'monoclinic phosphorus', + {'Notes': 'monoclinic phosphorus', 'Pearsons Symbol': 'mP84', 'Prototype': 'P', 'Space Group': 'P2/c', 'Space Group Number': 13, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'g', + 'aflow_prototype_id': 'A_mP84_13_21g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP84_13_21g.html', 'atom_labels': ['P', 'P', 'P', @@ -1217,16 +1206,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[9.21e-10, 0.0, 0.0], [0.0, 9.15e-10, 0.0], [-6.26731116e-10, 0.0, 2.171360888e-09]], - 'normalized_wyckoff': {'g': {'X_0': 1}}}], - 14: [{'aflow_prototype_id': 'A2B_mP12_14_2e_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_mP12_14_2e_e.html', - 'Notes': 'baddeleyite', + 'normalized_wyckoff': {'g': {'X_0': 1}}, + 'normalized_wysytax': {'g': {'X_0': 1}}}], + 14: [{'Notes': 'baddeleyite', 'Pearsons Symbol': 'mP12', 'Prototype': 'O2Zr', 'Space Group': 'P21/c', 'Space Group Number': 14, 'Strukturbericht Designation': 'C43', 'Wyckoff Positions': 'e3', + 'aflow_prototype_id': 'A2B_mP12_14_2e_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_mP12_14_2e_e.html', 'atom_labels': ['Zr', 'Zr', 'Zr', @@ -1248,9 +1238,7 @@ structure_types_by_spacegroup = { [6.104748e-12, 1.780965e-10, 1.80845195e-10], [-4.8711287e-11, 4.384715e-10, 8.124929e-11], [-6.104748e-12, -1.780965e-10, -1.80845195e-10], - [-3.6501791e-11, - 8.22785e-11, - 4.4293968000000005e-10], + [-3.6501791e-11, 8.22785e-11, 4.4293968000000005e-10], [1.9124047600000002e-10, 3.9472850000000003e-10, 2.5108651700000003e-10], @@ -1266,16 +1254,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.145400000000001e-10, 0.0, 0.0], [0.0, 5.2075e-10, 0.0], [-8.5213078e-11, 0.0, 5.2418897e-10]], - 'normalized_wyckoff': {'e': {'X_0': 2, 'X_1': 1}}}, - {'aflow_prototype_id': 'A_mP64_14_16e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP64_14_16e.html', - 'Notes': '-', + 'normalized_wyckoff': {'e': {'X_0': 2, 'X_1': 1}}, + 'normalized_wysytax': {'e': {'X_0': 2, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'mP64', 'Prototype': 'Se (alpha)', 'Space Group': 'P21/c', 'Space Group Number': 14, 'Strukturbericht Designation': 'Ak', 'Wyckoff Positions': 'e16', + 'aflow_prototype_id': 'A_mP64_14_16e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP64_14_16e.html', 'atom_labels': ['Se', 'Se', 'Se', @@ -1430,9 +1419,7 @@ structure_types_by_spacegroup = { -7.150518e-10, -1.24643868e-10], [1.07888086e-10, 2.05982e-11, 5.63221868e-10], - [4.127812e-12, - 8.6630144e-10, - 2.4402479900000004e-10], + [4.127812e-12, 8.6630144e-10, 2.4402479900000004e-10], [-3.1797812e-11, 1.3065144000000001e-10, 1.94553201e-10], @@ -1501,16 +1488,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.5018000000000001e-09, 0.0, 0.0], [0.0, 1.4712999999999999e-09, 0.0], [-5.534e-11, 0.0, 8.77156e-10]], - 'normalized_wyckoff': {'e': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_mP32_14_8e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP32_14_8e.html', - 'Notes': '-', + 'normalized_wyckoff': {'e': {'X_0': 1}}, + 'normalized_wysytax': {'e': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'mP32', 'Prototype': 'Se (beta)', 'Space Group': 'P21/c', 'Space Group Number': 14, 'Strukturbericht Designation': 'Al', 'Wyckoff Positions': 'e8', + 'aflow_prototype_id': 'A_mP32_14_8e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_mP32_14_8e.html', 'atom_labels': ['Se', 'Se', 'Se', @@ -1548,9 +1536,7 @@ structure_types_by_spacegroup = { 6.577050000000001e-10, -1.07778972e-10], [-3.65871808e-10, -2.54205e-10, -7.49320472e-10], - [4.0095330799999997e-10, - 1.49295e-10, - 1.07778972e-10], + [4.0095330799999997e-10, 1.49295e-10, 1.07778972e-10], [1.95558249e-10, 1.83189e-10, 6.12030591e-10], [-2.3063974900000002e-10, 5.86689e-10, @@ -1571,9 +1557,7 @@ structure_types_by_spacegroup = { [1.65345036e-10, 8.231400000000001e-11, 1.062392724e-09], - [2.1852624000000003e-11, - 4.6806e-10, - 4.51645216e-10], + [2.1852624000000003e-11, 4.6806e-10, 4.51645216e-10], [-5.6934124e-11, 6.456e-11, 1.89896284e-10], [-2.1852624000000003e-11, -4.6806e-10, @@ -1594,18 +1578,10 @@ structure_types_by_spacegroup = { -2.6711700000000003e-10, 1.16760553e-09], [9.080583e-11, 6.7788e-10, 7.570189700000001e-10], - [-1.2588733000000001e-10, - 2.7438e-10, - -1.1547747e-10], - [-9.080583e-11, - -6.7788e-10, - -7.570189700000001e-10], - [1.2588733000000001e-10, - -2.7438e-10, - 1.1547747e-10], - [2.9630042e-10, - 6.08478e-10, - 8.468347800000001e-10], + [-1.2588733000000001e-10, 2.7438e-10, -1.1547747e-10], + [-9.080583e-11, -6.7788e-10, -7.570189700000001e-10], + [1.2588733000000001e-10, -2.7438e-10, 1.1547747e-10], + [2.9630042e-10, 6.08478e-10, 8.468347800000001e-10], [-3.3138192e-10, 2.0497800000000003e-10, -2.0529327999999998e-10], @@ -1626,16 +1602,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[9.310000000000001e-10, 0.0, 0.0], [0.0, 8.070000000000001e-10, 0.0], [-7.0163e-11, 0.0, 1.2830830000000002e-09]], - 'normalized_wyckoff': {'e': {'X_0': 1}}}], - 15: [{'aflow_prototype_id': 'A2B5_mC28_15_f_e2f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B5_mC28_15_f_e2f.html', - 'Notes': '-', + 'normalized_wyckoff': {'e': {'X_0': 1}}, + 'normalized_wysytax': {'e': {'X_0': 1}}}], + 15: [{'Notes': '-', 'Pearsons Symbol': 'mC28', 'Prototype': 'B2Pd5', 'Space Group': 'B2/b', 'Space Group Number': 15, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ef3', + 'aflow_prototype_id': 'A2B5_mC28_15_f_e2f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B5_mC28_15_f_e2f.html', 'atom_labels': ['Pd', 'Pd', 'B', @@ -1654,9 +1631,7 @@ structure_types_by_spacegroup = { [-5.0228452999999996e-11, -2.8377285e-10, 4.07314695e-10], - [1.3031121200000001e-10, - 1.541005e-10, - 4.1817642e-11], + [1.3031121200000001e-10, 1.541005e-10, 4.1817642e-11], [-1.63796847e-10, 1.541005e-10, 2.2972548800000002e-10], @@ -1666,9 +1641,7 @@ structure_types_by_spacegroup = { [1.63796847e-10, -1.541005e-10, -2.2972548800000002e-10], - [9.421740400000001e-11, - 4.71716e-11, - 2.28802241e-10], + [9.421740400000001e-11, 4.71716e-11, 2.28802241e-10], [-1.27703039e-10, 4.71716e-11, 4.2740889e-11], [-9.421740400000001e-11, -4.71716e-11, @@ -1681,16 +1654,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[6.39e-10, -2.4775e-10, 0.0], [6.39e-10, 2.4775e-10, 0.0], [-6.697127000000001e-11, 0.0, 5.4308626e-10]], - 'normalized_wyckoff': {'e': {'X_0': 1}, 'f': {'X_0': 4, 'X_1': 2}}}, - {'aflow_prototype_id': 'ABC6D2_mC40_15_e_e_3f_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC6D2_mC40_15_e_e_3f_f.html', - 'Notes': 'esseneite', + 'normalized_wyckoff': {'e': {'X_0': 1}, 'f': {'X_0': 4, 'X_1': 2}}, + 'normalized_wysytax': {'e': {'X_0': 1}, 'f': {'X_0': 4, 'X_1': 2}}}, + {'Notes': 'esseneite', 'Pearsons Symbol': 'mC40', 'Prototype': 'CaFeO6Si2', 'Space Group': 'C2/c', 'Space Group Number': 15, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ef4', + 'aflow_prototype_id': 'ABC6D2_mC40_15_e_e_3f_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC6D2_mC40_15_e_e_3f_f.html', 'atom_labels': ['Fe', 'Fe', 'Ca', @@ -1747,9 +1721,7 @@ structure_types_by_spacegroup = { [1.0566401700000001e-10, -2.126502e-10, 9.9188029e-11], - [1.41782594e-10, - 4.235364e-10, - 6.836751000000001e-12], + [1.41782594e-10, 4.235364e-10, 6.836751000000001e-12], [-2.19790885e-10, 4.235364e-10, 2.68838704e-10], [-1.41782594e-10, -4.235364e-10, @@ -1759,38 +1731,37 @@ structure_types_by_spacegroup = { [4.895e-10, 4.4100000000000003e-10, 0.0], [-1.56016582e-10, 0.0, 5.513509100000001e-10]], 'normalized_wyckoff': {'e': {'X_2': 1, 'X_3': 1}, + 'f': {'X_0': 6, 'X_1': 2}}, + 'normalized_wysytax': {'e': {'X_2': 1, 'X_3': 1}, 'f': {'X_0': 6, 'X_1': 2}}}, - {'aflow_prototype_id': 'AB_mC8_15_c_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_mC8_15_c_e.html', - 'Notes': 'tenorite', + {'Notes': 'tenorite', 'Pearsons Symbol': 'mC8', 'Prototype': 'CuO', 'Space Group': 'C2/c', 'Space Group Number': 15, 'Strukturbericht Designation': 'B26', 'Wyckoff Positions': 'ce', + 'aflow_prototype_id': 'AB_mC8_15_c_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_mC8_15_c_e.html', 'atom_labels': ['Cr', 'Cr', 'O', 'O'], 'atom_positions': [[1.16325e-10, 8.525e-11, 0.0], [7.424500000000001e-11, -8.525e-11, 2.5191e-10], - [-2.1040000000000002e-11, - 1.99144e-10, - 1.25955e-10], - [2.1040000000000002e-11, - -1.99144e-10, - -1.25955e-10]], + [-2.1040000000000002e-11, 1.99144e-10, 1.25955e-10], + [2.1040000000000002e-11, -1.99144e-10, -1.25955e-10]], 'lattice_vectors': [[2.3265e-10, -1.705e-10, 0.0], [2.3265e-10, 1.705e-10, 0.0], [-8.416000000000001e-11, 0.0, 5.03819e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}, 'e': {'X_1': 1}}}, - {'aflow_prototype_id': 'A2B_mC48_15_ae3f_2f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_mC48_15_ae3f_2f.html', - 'Notes': 'coesite', + 'normalized_wyckoff': {'c': {'X_0': 1}, 'e': {'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'e': {'X_1': 1}}}, + {'Notes': 'coesite', 'Pearsons Symbol': 'mC48', 'Prototype': 'O2Si', 'Space Group': 'C2/c', 'Space Group Number': 15, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'aef5', + 'aflow_prototype_id': 'A2B_mC48_15_ae3f_2f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_mC48_15_ae3f_2f.html', 'atom_labels': ['O', 'O', 'O', @@ -1887,17 +1858,20 @@ structure_types_by_spacegroup = { [3.5678e-10, 6.1846e-10, 0.0], [-3.62360247e-10, 0.0, 6.19112608e-10]], 'normalized_wyckoff': {'d': {'X_0': 1}, + 'e': {'X_0': 1}, + 'f': {'X_0': 6, 'X_1': 4}}, + 'normalized_wysytax': {'d': {'X_0': 1}, 'e': {'X_0': 1}, 'f': {'X_0': 6, 'X_1': 4}}}], - 16: [{'aflow_prototype_id': 'ABC4_oP12_16_ag_cd_2u', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC4_oP12_16_ag_cd_2u.html', - 'Notes': '-', + 16: [{'Notes': '-', 'Pearsons Symbol': 'oP12', 'Prototype': 'AlPS4', 'Space Group': 'P222', 'Space Group Number': 16, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'acdfu2', + 'aflow_prototype_id': 'ABC4_oP12_16_ag_cd_2u', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC4_oP12_16_ag_cd_2u.html', 'atom_labels': ['Al', 'P', 'P', @@ -1927,32 +1901,31 @@ structure_types_by_spacegroup = { -1.4742e-10, -1.1312500000000001e-10], [4.1514e-10, 4.5359999999999996e-10, 5.7015e-10], - [-4.1514e-10, - -4.5359999999999996e-10, - 5.7015e-10], - [-4.1514e-10, - 4.5359999999999996e-10, - -5.7015e-10], - [4.1514e-10, - -4.5359999999999996e-10, - -5.7015e-10]], + [-4.1514e-10, -4.5359999999999996e-10, 5.7015e-10], + [-4.1514e-10, 4.5359999999999996e-10, -5.7015e-10], + [4.1514e-10, -4.5359999999999996e-10, -5.7015e-10]], 'lattice_vectors': [[5.61e-10, 0.0, 0.0], [0.0, 5.67e-10, 0.0], [0.0, 0.0, 9.050000000000001e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'c': {'X_2': 1}, + 'd': {'X_2': 1}, + 'f': {'X_1': 1}, + 'u': {'X_0': 8}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_2': 1}, 'd': {'X_2': 1}, 'f': {'X_1': 1}, 'u': {'X_0': 8}}}], - 18: [{'aflow_prototype_id': 'AB3_oP16_18_ab_3c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_oP16_18_ab_3c.html', - 'Notes': '-', + 18: [{'Notes': '-', 'Pearsons Symbol': 'oP16', 'Prototype': 'BaS3', 'Space Group': 'P21212', 'Space Group Number': 18, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abc3', + 'aflow_prototype_id': 'AB3_oP16_18_ab_3c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_oP16_18_ab_3c.html', 'atom_labels': ['Ba', 'Ba', 'Ba', @@ -1989,9 +1962,7 @@ structure_types_by_spacegroup = { 2.97876e-10, 1.8412400000000001e-10], [3.12832e-10, 7.798760000000001e-10, 2.97876e-10], - [5.19168e-10, - 1.8412400000000001e-10, - 2.97876e-10], + [5.19168e-10, 1.8412400000000001e-10, 2.97876e-10], [7.288320000000001e-10, 6.66124e-10, 1.8412400000000001e-10]], @@ -1999,17 +1970,20 @@ structure_types_by_spacegroup = { [0.0, 9.64e-10, 0.0], [0.0, 0.0, 4.82e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'b': {'X_1': 1}, + 'c': {'X_0': 6}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_1': 1}, 'c': {'X_0': 6}}}], - 19: [{'aflow_prototype_id': 'A2B_oP12_19_2a_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP12_19_2a_a.html', - 'Notes': 'naumannite', + 19: [{'Notes': 'naumannite', 'Pearsons Symbol': 'oP12', 'Prototype': 'Ag2Se', 'Space Group': 'P212121', 'Space Group Number': 19, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a3', + 'aflow_prototype_id': 'A2B_oP12_19_2a_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP12_19_2a_a.html', 'atom_labels': ['Ag', 'Ag', 'Ag', @@ -2022,26 +1996,16 @@ structure_types_by_spacegroup = { 'Se', 'Se', 'Se'], - 'atom_positions': [[-6.196190000000001e-11, - 8.40378e-11, - 3.540384e-10], - [2.7861189999999997e-10, - -8.40378e-11, - 7.422384e-10], - [6.196190000000001e-11, - 4.371378e-10, - 3.41616e-11], + 'atom_positions': [[-6.196190000000001e-11, 8.40378e-11, 3.540384e-10], + [2.7861189999999997e-10, -8.40378e-11, 7.422384e-10], + [6.196190000000001e-11, 4.371378e-10, 3.41616e-11], [1.546881e-10, 2.690622e-10, -3.540384e-10], [2.071174e-10, -1.560702e-10, 2.802804e-10], [9.5326e-12, 1.560702e-10, 6.684804e-10], - [-2.071174e-10, - 1.9702980000000003e-10, - 1.079196e-10], + [-2.071174e-10, 1.9702980000000003e-10, 1.079196e-10], [4.237674e-10, 5.091702e-10, -2.802804e-10], [4.67964e-11, -1.0593e-11, 1.156836e-10], - [1.6985360000000002e-10, - 1.0593e-11, - 5.038836e-10], + [1.6985360000000002e-10, 1.0593e-11, 5.038836e-10], [-4.67964e-11, 3.42507e-10, 2.725164e-10], [2.634464e-10, 3.6369300000000004e-10, @@ -2049,16 +2013,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.3330000000000004e-10, 0.0, 0.0], [0.0, 7.062000000000001e-10, 0.0], [0.0, 0.0, 7.764e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1, 'X_2': 1}}}], - 20: [{'aflow_prototype_id': 'A2B_oC24_20_abc_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oC24_20_abc_c.html', - 'Notes': 'orthorhombic tridymite', + 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1, 'X_2': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1, 'X_1': 1, 'X_2': 1}}}], + 20: [{'Notes': 'orthorhombic tridymite', 'Pearsons Symbol': 'oC24', 'Prototype': 'O2Si', 'Space Group': 'C2221', 'Space Group Number': 20, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abc2', + 'aflow_prototype_id': 'A2B_oC24_20_abc_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oC24_20_abc_c.html', 'atom_labels': ['O', 'O', 'O', @@ -2079,18 +2044,10 @@ structure_types_by_spacegroup = { [4.3700000000000004e-10, -3.008879999999999e-11, 2.06e-10], - [2.143922e-10, - 9.93384e-11, - 2.2355120000000001e-10], - [2.2260780000000002e-10, - 1.526616e-10, - 6.355512e-10], - [2.143922e-10, - -9.93384e-11, - 6.004488000000001e-10], - [2.2260780000000002e-10, - -1.526616e-10, - 1.884488e-10], + [2.143922e-10, 9.93384e-11, 2.2355120000000001e-10], + [2.2260780000000002e-10, 1.526616e-10, 6.355512e-10], + [2.143922e-10, -9.93384e-11, 6.004488000000001e-10], + [2.2260780000000002e-10, -1.526616e-10, 1.884488e-10], [2.8976596e-10, 1.8088560000000008e-11, 6.686183200000001e-10], @@ -2107,32 +2064,36 @@ structure_types_by_spacegroup = { [4.37e-10, 2.52e-10, 0.0], [0.0, 0.0, 8.24e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, + 'b': {'X_0': 1}, + 'c': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 2}, 'b': {'X_0': 1}, 'c': {'X_0': 2, 'X_1': 2}}}], - 25: [{'aflow_prototype_id': 'AB_oP2_25_b_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP2_25_b_a.html', - 'Notes': '-', + 25: [{'Notes': '-', 'Pearsons Symbol': 'oP2', 'Prototype': 'CdTe', 'Space Group': 'Pmm2', 'Space Group Number': 25, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_oP2_25_b_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP2_25_b_a.html', 'atom_labels': ['Te', 'Cd'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 2.629e-10, 7.56625e-11]], 'lattice_vectors': [[2.8102000000000003e-10, 0.0, 0.0], [0.0, 5.258e-10, 0.0], [0.0, 0.0, 3.0265e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}], - 28: [{'aflow_prototype_id': 'AB2_oP24_28_acd_2c3d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oP24_28_acd_2c3d.html', - 'Notes': 'krennerite', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}], + 28: [{'Notes': 'krennerite', 'Pearsons Symbol': 'oP24', 'Prototype': 'AuTe2', 'Space Group': 'Pma2', 'Space Group Number': 28, 'Strukturbericht Designation': 'C46', 'Wyckoff Positions': 'ac3d4', + 'aflow_prototype_id': 'AB2_oP24_28_acd_2c3d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oP24_28_acd_2c3d.html', 'atom_labels': ['Au', 'Au', 'Au', @@ -2191,17 +2152,20 @@ structure_types_by_spacegroup = { [0.0, 8.82e-10, 0.0], [0.0, 0.0, 4.46e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'c': {'X_0': 2, 'X_1': 1}, + 'd': {'X_0': 6, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 2, 'X_1': 1}, 'd': {'X_0': 6, 'X_1': 2}}}], - 31: [{'aflow_prototype_id': 'AB3C4_oP16_31_a_ab_2ab', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C4_oP16_31_a_ab_2ab.html', - 'Notes': 'enargite', + 31: [{'Notes': 'enargite', 'Pearsons Symbol': 'oP16', 'Prototype': 'AsCu3S4', 'Space Group': 'P2m1', 'Space Group Number': 31, 'Strukturbericht Designation': 'H25', 'Wyckoff Positions': 'a4b2', + 'aflow_prototype_id': 'AB3C4_oP16_31_a_ab_2ab', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C4_oP16_31_a_ab_2ab.html', 'atom_labels': ['As', 'As', 'Cu', @@ -2242,9 +2206,7 @@ structure_types_by_spacegroup = { [3.7150000000000006e-10, 1.1460040000000002e-10, 8.985720000000001e-11], - [0.0, - 9.276560000000001e-11, - 7.205880000000001e-11], + [0.0, 9.276560000000001e-11, 7.205880000000001e-11], [3.7150000000000006e-10, 5.532344000000001e-10, 3.810588e-10], @@ -2257,23 +2219,23 @@ structure_types_by_spacegroup = { [5.499686e-10, 2.1731440000000003e-10, 3.8217120000000006e-10], - [5.645314e-10, - 4.286856000000001e-10, - 7.31712e-11]], + [5.645314e-10, 4.286856000000001e-10, 7.31712e-11]], 'lattice_vectors': [[7.43e-10, 0.0, 0.0], [0.0, 6.46e-10, 0.0], [0.0, 0.0, 6.18e-10]], 'normalized_wyckoff': {'a': {'X_0': 2, 'X_1': 1, 'X_2': 1}, + 'b': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 2, 'X_1': 1, 'X_2': 1}, 'b': {'X_0': 2, 'X_1': 2}}}], - 33: [{'aflow_prototype_id': 'AB_oP8_33_a_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_33_a_a.html', - 'Notes': 'modderite', + 33: [{'Notes': 'modderite', 'Pearsons Symbol': 'oP8', 'Prototype': 'AsCo', 'Space Group': 'Pna21', 'Space Group Number': 33, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a2', + 'aflow_prototype_id': 'AB_oP8_33_a_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_33_a_a.html', 'atom_labels': ['As', 'As', 'As', 'As', 'Co', 'Co', 'Co', 'Co'], 'atom_positions': [[1.05502572e-10, 3.4471562500000003e-10, @@ -2287,9 +2249,7 @@ structure_types_by_spacegroup = { [4.2306742799999996e-10, 2.42503775e-10, 2.61831798e-10], - [1.0571399999999999e-12, - 1.17526025e-10, - 8.72075e-11], + [1.0571399999999999e-12, 1.17526025e-10, 8.72075e-11], [-1.0571399999999999e-12, 4.69223975e-10, 2.616225e-10], @@ -2302,15 +2262,15 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.2857e-10, 0.0, 0.0], [0.0, 5.8675e-10, 0.0], [0.0, 0.0, 3.4883e-10]]}, - {'aflow_prototype_id': 'AB3C4_oP32_33_a_3a_4a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C4_oP32_33_a_3a_4a.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'oP32', 'Prototype': 'AsK3S4', 'Space Group': 'Pna21', 'Space Group Number': 33, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a8', + 'aflow_prototype_id': 'AB3C4_oP32_33_a_3a_4a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C4_oP32_33_a_3a_4a.html', 'atom_labels': ['As', 'As', 'As', @@ -2349,73 +2309,41 @@ structure_types_by_spacegroup = { [-1.992357e-10, -4.819104000000001e-10, 7.438798000000001e-10], - [6.547357e-10, - -1.79104e-11, - 2.1487980000000003e-10], + [6.547357e-10, -1.79104e-11, 2.1487980000000003e-10], [2.5626430000000003e-10, 9.459104e-10, 7.438798000000001e-10], [4.024798e-10, 7.375744e-10, 1.587e-12], [-4.024798e-10, -7.375744e-10, 5.30587e-10], [8.579798e-10, -2.735744e-10, 1.587e-12], - [5.3020199999999994e-11, - 1.2015744e-09, - 5.30587e-10], - [4.0885680000000004e-10, - 7.454624e-10, - 4.386468e-10], + [5.3020199999999994e-11, 1.2015744e-09, 5.30587e-10], + [4.0885680000000004e-10, 7.454624e-10, 4.386468e-10], [-4.0885680000000004e-10, -7.454624e-10, 9.676468e-10], - [8.643568e-10, - -2.8146239999999997e-10, - 4.386468e-10], - [4.6643200000000005e-11, - 1.2094624e-09, - 9.676468e-10], - [1.295442e-10, - 7.646720000000001e-11, - 2.376268e-10], - [-1.295442e-10, - -7.646720000000001e-11, - 7.666268e-10], - [5.850442000000001e-10, - 3.875328e-10, - 2.376268e-10], - [3.2595580000000004e-10, - 5.404672e-10, - 7.666268e-10], - [1.74001e-10, - 6.954432e-10, - 2.3572240000000003e-10], + [8.643568e-10, -2.8146239999999997e-10, 4.386468e-10], + [4.6643200000000005e-11, 1.2094624e-09, 9.676468e-10], + [1.295442e-10, 7.646720000000001e-11, 2.376268e-10], + [-1.295442e-10, -7.646720000000001e-11, 7.666268e-10], + [5.850442000000001e-10, 3.875328e-10, 2.376268e-10], + [3.2595580000000004e-10, 5.404672e-10, 7.666268e-10], + [1.74001e-10, 6.954432e-10, 2.3572240000000003e-10], [-1.74001e-10, -6.954432e-10, 7.647224e-10], [6.295010000000001e-10, -2.3144320000000002e-10, 2.3572240000000003e-10], [2.81499e-10, 1.1594432e-09, 7.647224e-10], - [3.119264e-10, - 4.3049920000000007e-10, - 4.3907e-11], - [-3.119264e-10, - -4.3049920000000007e-10, - 5.72907e-10], + [3.119264e-10, 4.3049920000000007e-10, 4.3907e-11], + [-3.119264e-10, -4.3049920000000007e-10, 5.72907e-10], [7.674264e-10, 3.35008e-11, 4.3907e-11], [1.4357359999999999e-10, 8.944991999999999e-10, 5.72907e-10], [6.2859e-12, 3.827072e-10, 2.340296e-10], - [-6.2859e-12, - -3.827072e-10, - 7.630296000000001e-10], - [4.6178590000000005e-10, - 8.12928e-11, - 2.340296e-10], - [4.492141e-10, - 8.467072e-10, - 7.630296000000001e-10], - [3.056405e-10, - 4.2131200000000003e-10, - 3.979138e-10], + [-6.2859e-12, -3.827072e-10, 7.630296000000001e-10], + [4.6178590000000005e-10, 8.12928e-11, 2.340296e-10], + [4.492141e-10, 8.467072e-10, 7.630296000000001e-10], + [3.056405e-10, 4.2131200000000003e-10, 3.979138e-10], [-3.056405e-10, -4.2131200000000003e-10, 9.269138e-10], @@ -2426,16 +2354,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[9.11e-10, 0.0, 0.0], [0.0, 9.28e-10, 0.0], [0.0, 0.0, 1.058e-09]], - 'normalized_wyckoff': {'a': {'X_0': 4, 'X_1': 3, 'X_2': 1}}}], - 36: [{'aflow_prototype_id': 'A2B_oC12_36_2a_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oC12_36_2a_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 4, 'X_1': 3, 'X_2': 1}}, + 'normalized_wysytax': {'a': {'X_0': 4, 'X_1': 3, 'X_2': 1}}}], + 36: [{'Notes': '-', 'Pearsons Symbol': 'oC12', 'Prototype': 'HgBr2', 'Space Group': 'Cmc21', 'Space Group Number': 36, 'Strukturbericht Designation': 'C24', 'Wyckoff Positions': 'b3', + 'aflow_prototype_id': 'A2B_oC12_36_2a_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oC12_36_2a_a.html', 'atom_labels': ['Hg', 'Hg', 'Br', 'Br', 'Br', 'Br'], 'atom_positions': [[0.0, 2.2407e-10, 0.0], [0.0, -2.2407e-10, 6.22e-10], @@ -2446,16 +2375,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.31e-10, -3.395e-10, 0.0], [2.31e-10, 3.395e-10, 0.0], [0.0, 0.0, 1.244e-09]], - 'normalized_wyckoff': {'a': {'X_0': 2, 'X_1': 1}}}], - 38: [{'aflow_prototype_id': 'A2B_oC12_38_de_ab', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oC12_38_de_ab.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 2, 'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 2, 'X_1': 1}}}], + 38: [{'Notes': '-', 'Pearsons Symbol': 'oC12', 'Prototype': 'Au2V', 'Space Group': 'Amm2', 'Space Group Number': 38, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abde', + 'aflow_prototype_id': 'A2B_oC12_38_de_ab', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oC12_38_de_ab.html', 'atom_labels': ['Au', 'Au', 'Au', 'Au', 'V', 'V'], 'atom_positions': [[0.0, 1.4419400000000006e-10, 2.6936e-10], [0.0, -1.4419400000000006e-10, 2.6936e-10], @@ -2465,16 +2395,20 @@ structure_types_by_spacegroup = { [2.342e-10, 0.0, 2.405e-10]], 'lattice_vectors': [[4.684e-10, 0.0, 0.0], [0.0, 4.241e-10, -2.405e-10], - [0.0, 4.241e-10, 2.405e-10]]}, - {'aflow_prototype_id': 'A2BC_oC8_38_e_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2BC_oC8_38_e_a_b.html', - 'Notes': '-', + [0.0, 4.241e-10, 2.405e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, + 'b': {'X_0': 1}, + 'd': {'X_1': 1}, + 'e': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oC8', 'Prototype': 'C2CeNi', 'Space Group': 'Amm2', 'Space Group Number': 38, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abe', + 'aflow_prototype_id': 'A2BC_oC8_38_e_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2BC_oC8_38_e_a_b.html', 'atom_labels': ['Ce', 'Ni', 'C', 'C'], 'atom_positions': [[0.0, 0.0, 0.0], [1.9375e-10, 0.0, -2.3760672e-10], @@ -2485,16 +2419,19 @@ structure_types_by_spacegroup = { [0.0, 2.276e-10, 3.081e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_2': 1}, - 'e': {'X_0': 2}}}], - 41: [{'aflow_prototype_id': 'AB2_oC24_41_2a_2b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oC24_41_2a_2b.html', - 'Notes': '-', + 'e': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, + 'b': {'X_1': 1}, + 'e': {'X_2': 1}}}], + 41: [{'Notes': '-', 'Pearsons Symbol': 'oC24', 'Prototype': 'PdSn2', 'Space Group': 'Aba2', 'Space Group Number': 41, 'Strukturbericht Designation': 'Ce', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB2_oC24_41_2a_2b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oC24_41_2a_2b.html', 'atom_labels': ['Pd', 'Pd', 'Pd', @@ -2529,16 +2466,17 @@ structure_types_by_spacegroup = { [1.6195e-10, -1.6195e-10, -1.519375e-10]], 'lattice_vectors': [[6.478e-10, 0.0, 0.0], [0.0, 3.239e-10, -6.0775e-10], - [0.0, 3.239e-10, 6.0775e-10]]}, - {'aflow_prototype_id': 'AB4_oC20_41_a_2b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4_oC20_41_a_2b.html', - 'Notes': 'PdSn4', + [0.0, 3.239e-10, 6.0775e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, + {'Notes': 'PdSn4', 'Pearsons Symbol': 'oC20', 'Prototype': 'PtSn4', 'Space Group': 'Aba2', 'Space Group Number': 41, 'Strukturbericht Designation': 'D1c', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB4_oC20_41_a_2b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4_oC20_41_a_2b.html', 'atom_labels': ['Pt', 'Pt', 'Sn', @@ -2553,15 +2491,9 @@ structure_types_by_spacegroup = { [3.19e-10, 3.2095e-10, 0.0], [1.10374e-10, 2.099013e-10, 1.419625e-10], [-1.10374e-10, -2.099013e-10, 1.419625e-10], - [-2.0862599999999997e-10, - 1.110487e-10, - 1.419625e-10], - [2.0862599999999997e-10, - 2.099013e-10, - 7.098125e-10], - [2.0862599999999997e-10, - 1.110487e-10, - -1.419625e-10], + [-2.0862599999999997e-10, 1.110487e-10, 1.419625e-10], + [2.0862599999999997e-10, 2.099013e-10, 7.098125e-10], + [2.0862599999999997e-10, 1.110487e-10, -1.419625e-10], [-2.0862599999999997e-10, -1.110487e-10, -1.419625e-10], @@ -2570,15 +2502,15 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[6.38e-10, 0.0, 0.0], [0.0, 3.2095e-10, -5.6785e-10], [0.0, 3.2095e-10, 5.6785e-10]]}], - 43: [{'aflow_prototype_id': 'AB2_oF72_43_ab_3b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oF72_43_ab_3b.html', - 'Notes': '-', + 43: [{'Notes': '-', 'Pearsons Symbol': 'oF72', 'Prototype': 'GeS2', 'Space Group': 'Fdd2', 'Space Group Number': 43, 'Strukturbericht Designation': 'C44', 'Wyckoff Positions': 'ab4', + 'aflow_prototype_id': 'AB2_oF72_43_ab_3b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oF72_43_ab_3b.html', 'atom_labels': ['Ge', 'Ge', 'Ge', @@ -2599,9 +2531,7 @@ structure_types_by_spacegroup = { 'S'], 'atom_positions': [[0.0, 0.0, 0.0], [2.9150000000000003e-10, 5.585e-10, 1.715e-10], - [1.4575000000000001e-10, - 3.0829200000000005e-10, - 0.0], + [1.4575000000000001e-10, 3.0829200000000005e-10, 0.0], [-1.4575000000000001e-10, -3.0829200000000005e-10, 0.0], @@ -2609,15 +2539,9 @@ structure_types_by_spacegroup = { [1.4575000000000001e-10, 8.667920000000001e-10, 1.715e-10], - [2.5652000000000004e-11, - 1.80954e-10, - 1.25538e-10], - [-2.5652000000000004e-11, - -1.80954e-10, - 1.25538e-10], - [3.17152e-10, - 3.7754599999999997e-10, - 2.97038e-10], + [2.5652000000000004e-11, 1.80954e-10, 1.25538e-10], + [-2.5652000000000004e-11, -1.80954e-10, 1.25538e-10], + [3.17152e-10, 3.7754599999999997e-10, 2.97038e-10], [2.65848e-10, 7.39454e-10, 2.97038e-10], [1.78398e-10, -3.1276e-11, -1.25538e-10], [-1.78398e-10, 3.1276e-11, -1.25538e-10], @@ -2634,16 +2558,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[0.0, 1.117e-09, 3.43e-10], [5.830000000000001e-10, 0.0, 3.43e-10], [5.830000000000001e-10, 1.117e-09, 0.0]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 6, 'X_1': 2}}}], - 44: [{'aflow_prototype_id': 'AB_oI4_44_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oI4_44_a_b.html', - 'Notes': '> 24 GPa', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 6, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_0': 6, 'X_1': 2}}}], + 44: [{'Notes': '> 24 GPa', 'Pearsons Symbol': 'oI4', 'Prototype': 'AsGa', 'Space Group': 'Imm2', 'Space Group Number': 44, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_oI4_44_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oI4_44_a_b.html', 'atom_labels': ['As', 'Ga'], 'atom_positions': [[0.0, 0.0, 0.0], [-2.4600000000000003e-10, 0.0, -1.97625e-11]], @@ -2652,16 +2577,17 @@ structure_types_by_spacegroup = { [2.4600000000000003e-10, 2.395e-10, 1.3174999999999998e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}], - 47: [{'aflow_prototype_id': 'A2B3C7D_oP13_47_t_aq_eqrs_h', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3C7D_oP13_47_t_aq_eqrs_h.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}], + 47: [{'Notes': '-', 'Pearsons Symbol': 'oP13', 'Prototype': 'Ba2Cu3O7-xY', 'Space Group': 'Pmmm', 'Space Group Number': 47, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abehq2rst', + 'aflow_prototype_id': 'A2B3C7D_oP13_47_t_aq_eqrs_h', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3C7D_oP13_47_t_aq_eqrs_h.html', 'atom_labels': ['Ba', 'Ba', 'Cu', @@ -2697,38 +2623,42 @@ structure_types_by_spacegroup = { 'i': {'X_2': 2}, 'j': {'X_0': 2}, 'k': {'X_0': 2}, - 'l': {'X_0': 2, 'X_1': 2}}}], - 51: [{'aflow_prototype_id': 'AB_oP4_51_e_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP4_51_e_f.html', - 'Notes': '-', + 'l': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'e': {'X_0': 1}, + 'h': {'X_3': 1}, + 'q': {'X_0': 2, 'X_1': 2}, + 'r': {'X_0': 2}, + 's': {'X_0': 2}, + 't': {'X_2': 2}}}], + 51: [{'Notes': '-', 'Pearsons Symbol': 'oP4', 'Prototype': 'AuCd', 'Space Group': 'Pmma', 'Space Group Number': 51, 'Strukturbericht Designation': 'B19', 'Wyckoff Positions': 'ef', + 'aflow_prototype_id': 'AB_oP4_51_e_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP4_51_e_f.html', 'atom_labels': ['Au', 'Au', 'Cd', 'Cd'], 'atom_positions': [[1.1887250000000002e-10, 0.0, 3.9443625e-10], [3.566175e-10, 0.0, 9.102374999999999e-11], - [1.1887250000000002e-10, - 1.5738e-10, - 1.5170625e-10], - [3.566175e-10, - 1.5738e-10, - 3.3375374999999997e-10]], + [1.1887250000000002e-10, 1.5738e-10, 1.5170625e-10], + [3.566175e-10, 1.5738e-10, 3.3375374999999997e-10]], 'lattice_vectors': [[4.7549e-10, 0.0, 0.0], [0.0, 3.1476e-10, 0.0], [0.0, 0.0, 4.8546e-10]], - 'normalized_wyckoff': {'e': {'X_0': 1}, 'f': {'X_1': 1}}}], - 56: [{'aflow_prototype_id': 'A3B2_oP20_56_ce_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_oP20_56_ce_e.html', - 'Notes': '-', + 'normalized_wyckoff': {'e': {'X_0': 1}, 'f': {'X_1': 1}}, + 'normalized_wysytax': {'e': {'X_0': 1}, 'f': {'X_1': 1}}}], + 56: [{'Notes': '-', 'Pearsons Symbol': 'oP20', 'Prototype': 'O3Sb2', 'Space Group': 'Pccn', 'Space Group Number': 56, 'Strukturbericht Designation': 'D511', 'Wyckoff Positions': 'ce2', + 'aflow_prototype_id': 'A3B2_oP20_56_ce_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_oP20_56_ce_e.html', 'atom_labels': ['O', 'O', 'O', @@ -2758,15 +2688,11 @@ structure_types_by_spacegroup = { [3.68325e-10, 9.348000000000001e-10, -1.2393480000000001e-11], - [1.22775e-10, - 3.1160000000000004e-10, - 2.8299348e-10], + [1.22775e-10, 3.1160000000000004e-10, 2.8299348e-10], [7.464720000000001e-11, 7.366224000000001e-11, 4.6294248e-10], - [1.709028e-10, - 5.495377600000001e-10, - 4.6294248e-10], + [1.709028e-10, 5.495377600000001e-10, 4.6294248e-10], [-7.464720000000001e-11, 6.968622400000001e-10, -1.9234248000000001e-10], @@ -2806,16 +2732,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.911e-10, 0.0, 0.0], [0.0, 1.2464000000000002e-09, 0.0], [0.0, 0.0, 5.412000000000001e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}, 'e': {'X_0': 2, 'X_1': 2}}}], - 57: [{'aflow_prototype_id': 'ABCD_oP16_57_d_c_d_d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABCD_oP16_57_d_c_d_d.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}, 'e': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'e': {'X_0': 2, 'X_1': 2}}}], + 57: [{'Notes': '-', 'Pearsons Symbol': 'oP16', 'Prototype': 'CKNS', 'Space Group': 'Pbcm', 'Space Group Number': 57, 'Strukturbericht Designation': 'F59', 'Wyckoff Positions': 'cd3', + 'aflow_prototype_id': 'ABCD_oP16_57_d_c_d_d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABCD_oP16_57_d_c_d_d.html', 'atom_labels': ['K', 'K', 'K', @@ -2861,23 +2788,23 @@ structure_types_by_spacegroup = { [2.6640000000000003e-10, 3.9478250000000003e-10, 1.8950000000000002e-10], - [-2.6640000000000003e-10, - 2.687175e-10, - 5.685e-10]], + [-2.6640000000000003e-10, 2.687175e-10, 5.685e-10]], 'lattice_vectors': [[6.660000000000001e-10, 0.0, 0.0], [0.0, 6.635e-10, 0.0], [0.0, 0.0, 7.580000000000001e-10]], 'normalized_wyckoff': {'c': {'X_0': 1}, + 'd': {'X_1': 1, 'X_2': 1, 'X_3': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'd': {'X_1': 1, 'X_2': 1, 'X_3': 1}}}], - 58: [{'aflow_prototype_id': 'AB2_oP6_58_a_g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oP6_58_a_g.eta-Fe2C.html', - 'Notes': '-', + 58: [{'Notes': '-', 'Pearsons Symbol': 'oP6', 'Prototype': 'CFe2', 'Space Group': 'Pnnm', 'Space Group Number': 58, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ag', + 'aflow_prototype_id': 'AB2_oP6_58_a_g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oP6_58_a_g.eta-Fe2C.html', 'atom_labels': ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe'], 'atom_positions': [[0.0, 0.0, 0.0], [2.3519999999999997e-10, 2.159e-10, 1.415e-10], @@ -2888,16 +2815,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.703999999999999e-10, 0.0, 0.0], [0.0, 4.318e-10, 0.0], [0.0, 0.0, 2.83e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'g': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB2_oP6_58_a_g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oP6_58_a_g.CaCl2.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'g': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'g': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP6', 'Prototype': 'CaCl2', 'Space Group': 'Pnnm', 'Space Group Number': 58, 'Strukturbericht Designation': 'C35', 'Wyckoff Positions': 'ag', + 'aflow_prototype_id': 'AB2_oP6_58_a_g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oP6_58_a_g.CaCl2.html', 'atom_labels': ['Ca', 'Ca', 'Cl', 'Cl', 'Cl', 'Cl'], 'atom_positions': [[0.0, 0.0, 0.0], [3.12e-10, 3.215e-10, 2.1000000000000002e-10], @@ -2912,16 +2840,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[6.24e-10, 0.0, 0.0], [0.0, 6.43e-10, 0.0], [0.0, 0.0, 4.2000000000000005e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'g': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB2_oP6_58_a_g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oP6_58_a_g.FeS2.html', - 'Notes': 'marcasite', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'g': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'g': {'X_0': 2}}}, + {'Notes': 'marcasite', 'Pearsons Symbol': 'oP6', 'Prototype': 'FeS2', 'Space Group': 'Pnnm', 'Space Group Number': 58, 'Strukturbericht Designation': 'C18', 'Wyckoff Positions': 'ag', + 'aflow_prototype_id': 'AB2_oP6_58_a_g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oP6_58_a_g.FeS2.html', 'atom_labels': ['Fe', 'Fe', 'S', 'S', 'S', 'S'], 'atom_positions': [[0.0, 0.0, 0.0], [2.2223e-10, 2.7123e-10, 1.6932e-10], @@ -2938,16 +2867,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.4446e-10, 0.0, 0.0], [0.0, 5.4246e-10, 0.0], [0.0, 0.0, 3.3864e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'g': {'X_0': 2}}}], - 59: [{'aflow_prototype_id': 'ABC_oP6_59_a_a_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_oP6_59_a_a_a.html', - 'Notes': 'cyanogen chloride', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'g': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'g': {'X_0': 2}}}], + 59: [{'Notes': 'cyanogen chloride', 'Pearsons Symbol': 'oP6', 'Prototype': 'CClN', 'Space Group': 'Pmmn', 'Space Group Number': 59, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a3', + 'aflow_prototype_id': 'ABC_oP6_59_a_a_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_oP6_59_a_a_a.html', 'atom_labels': ['C', 'C', 'N', 'N', 'Cl', 'Cl'], 'atom_positions': [[1.421e-10, 9.9425e-11, 2.433186e-10], [-1.421e-10, -9.9425e-11, -2.433186e-10], @@ -2957,35 +2887,35 @@ structure_types_by_spacegroup = { [-1.421e-10, -9.9425e-11, -8.604260000000001e-11]], 'lattice_vectors': [[5.684e-10, 0.0, 0.0], [0.0, 3.977e-10, 0.0], - [0.0, 0.0, 5.740000000000001e-10]]}, - {'aflow_prototype_id': 'AB_oP4_59_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP4_59_a_b.html', - 'Notes': '-', + [0.0, 0.0, 5.740000000000001e-10]], + 'normalized_wysytax': {'a': {'X_0': 1, 'X_1': 1, 'X_2': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP4', 'Prototype': 'CuTe', 'Space Group': 'Pmmn', 'Space Group Number': 59, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_oP4_59_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP4_59_a_b.html', 'atom_labels': ['Te', 'Te', 'Cu', 'Cu'], 'atom_positions': [[0.0, 0.0, 1.52978e-10], [1.55e-10, 2.0099999999999998e-10, -1.52978e-10], - [0.0, - 2.0099999999999998e-10, - 3.0801400000000004e-10], + [0.0, 2.0099999999999998e-10, 3.0801400000000004e-10], [1.55e-10, 0.0, -3.0801400000000004e-10]], 'lattice_vectors': [[3.1e-10, 0.0, 0.0], [0.0, 4.0199999999999996e-10, 0.0], - [0.0, 0.0, 6.86e-10]]}, - {'aflow_prototype_id': 'A3B_oP8_59_bf_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_oP8_59_bf_a.html', - 'Notes': '-', + [0.0, 0.0, 6.86e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP8', 'Prototype': 'Cu3Ti (beta)', 'Space Group': 'Pmmn', 'Space Group Number': 59, 'Strukturbericht Designation': 'D0a', 'Wyckoff Positions': 'abf', + 'aflow_prototype_id': 'A3B_oP8_59_bf_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_oP8_59_bf_a.html', 'atom_labels': ['Sb', 'Sb', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'], 'atom_positions': [[0.0, 0.0, -1.57344e-10], [2.752e-10, 2.1765e-10, 1.57344e-10], @@ -2997,16 +2927,19 @@ structure_types_by_spacegroup = { [4.128e-10, 2.1765e-10, -7.77184e-11]], 'lattice_vectors': [[5.504e-10, 0.0, 0.0], [0.0, 4.353e-10, 0.0], - [0.0, 0.0, 4.767999999999999e-10]]}], - 61: [{'aflow_prototype_id': 'AB_oP16_61_c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP16_61_c_c.html', - 'Notes': '-', + [0.0, 0.0, 4.767999999999999e-10]], + 'normalized_wysytax': {'a': {'X_1': 1}, + 'b': {'X_0': 1}, + 'e': {'X_0': 2}}}], + 61: [{'Notes': '-', 'Pearsons Symbol': 'oP16', 'Prototype': 'CdSb', 'Space Group': 'Pbca', 'Space Group Number': 61, 'Strukturbericht Designation': 'Be', 'Wyckoff Positions': 'c2', + 'aflow_prototype_id': 'AB_oP16_61_c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP16_61_c_c.html', 'atom_labels': ['Cd', 'Cd', 'Cd', @@ -3023,9 +2956,7 @@ structure_types_by_spacegroup = { 'Sb', 'Sb', 'Sb'], - 'atom_positions': [[3.5598907e-10, - 5.1469738e-10, - 5.405163720000001e-10], + 'atom_positions': [[3.5598907e-10, 5.1469738e-10, 5.405163720000001e-10], [3.253907e-11, -1.0214738000000002e-10, -5.405163720000001e-10], @@ -3058,16 +2989,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[6.469e-10, 0.0, 0.0], [0.0, 8.251e-10, 0.0], [0.0, 0.0, 8.522e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'A2B_oP24_61_2c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP24_61_2c_c.html', - 'Notes': 'brookite', + 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}}}, + {'Notes': 'brookite', 'Pearsons Symbol': 'oP24', 'Prototype': 'O2Ti', 'Space Group': 'Pbca', 'Space Group Number': 61, 'Strukturbericht Designation': 'C21', 'Wyckoff Positions': 'c3', + 'aflow_prototype_id': 'A2B_oP24_61_2c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP24_61_2c_c.html', 'atom_labels': ['O', 'O', 'O', @@ -3097,16 +3029,10 @@ structure_types_by_spacegroup = { [4.499847e-10, 2.2387459000000002e-10, 9.428229999999999e-11], - [4.499847e-10, - 2.9347541000000003e-10, - 3.511823e-10], + [4.499847e-10, 2.9347541000000003e-10, 3.511823e-10], [4.674153e-10, 5.142459e-11, 1.626177e-10], - [4.674153e-10, - 1.2102541e-10, - 4.1951769999999995e-10], - [9.086847e-10, - 2.2387459000000002e-10, - 1.626177e-10], + [4.674153e-10, 1.2102541e-10, 4.1951769999999995e-10], + [9.086847e-10, 2.2387459000000002e-10, 1.626177e-10], [9.086847e-10, 2.9347541000000003e-10, 4.1951769999999995e-10], @@ -3125,12 +3051,8 @@ structure_types_by_spacegroup = { [7.051136399999999e-10, 2.1073390000000003e-10, 4.9499492e-10], - [7.051136399999999e-10, - 3.066161e-10, - 2.3809492e-10], - [1.1825286e-10, - 3.352428e-11, - 4.4330663999999997e-10], + [7.051136399999999e-10, 3.066161e-10, 2.3809492e-10], + [1.1825286e-10, 3.352428e-11, 4.4330663999999997e-10], [1.1825286e-10, 1.3892572000000002e-10, 1.8640664e-10], @@ -3139,9 +3061,7 @@ structure_types_by_spacegroup = { 4.4330663999999997e-10], [3.4044714e-10, 3.1137572e-10, 1.8640664e-10], [5.7695286e-10, 3.352428e-11, 3.2739336e-10], - [5.7695286e-10, - 1.3892572000000002e-10, - 7.049336e-11], + [5.7695286e-10, 1.3892572000000002e-10, 7.049336e-11], [7.9914714e-10, 2.0597428000000003e-10, 3.2739336e-10], @@ -3149,16 +3069,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[9.174e-10, 0.0, 0.0], [0.0, 3.449e-10, 0.0], [0.0, 0.0, 5.138e-10]], - 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}}], - 62: [{'aflow_prototype_id': 'AB_oP8_62_c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_62_c_c.FeB.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 2, 'X_1': 1}}}], + 62: [{'Notes': '-', 'Pearsons Symbol': 'oP8', 'Prototype': 'BFe', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'B27', 'Wyckoff Positions': 'c2', + 'aflow_prototype_id': 'AB_oP8_62_c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_62_c_c.FeB.html', 'atom_labels': ['B', 'B', 'B', 'B', 'Fe', 'Fe', 'Fe', 'Fe'], 'atom_positions': [[1.9782e-11, 7.365000000000001e-11, 2.47233e-10], [-1.9782e-11, 2.2095e-10, -2.47233e-10], @@ -3175,16 +3096,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.495e-10, 0.0, 0.0], [0.0, 2.9460000000000005e-10, 0.0], [0.0, 0.0, 4.053e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'A4B_oP20_62_2cd_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B_oP20_62_2cd_c.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP20', 'Prototype': 'B4Mg', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c3d', + 'aflow_prototype_id': 'A4B_oP20_62_2cd_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B_oP20_62_2cd_c.html', 'atom_labels': ['B', 'B', 'B', @@ -3213,45 +3135,34 @@ structure_types_by_spacegroup = { [6.6934e-10, 1.107e-10, 1.173104e-10], [3.054376e-10, 1.107e-10, 1.0909120000000002e-10], [-3.22376e-11, 3.321e-10, 4.826912e-10], - [-3.054376e-10, - 3.321e-10, - -1.0909120000000002e-10], + [-3.054376e-10, 3.321e-10, -1.0909120000000002e-10], [5.786376e-10, 1.107e-10, 2.645088e-10], [2.7866400000000003e-11, 1.107e-10, 6.455808e-10], - [2.4533360000000003e-10, - 3.321e-10, - 1.0191808e-09], - [-2.7866400000000003e-11, - 3.321e-10, - -6.455808e-10], - [3.0106639999999996e-10, - 1.107e-10, - -2.719808e-10], + [2.4533360000000003e-10, 3.321e-10, 1.0191808e-09], + [-2.7866400000000003e-11, 3.321e-10, -6.455808e-10], + [3.0106639999999996e-10, 1.107e-10, -2.719808e-10], [7.1032e-11, 1.957176e-10, 4.229152e-10], [2.02168e-10, -1.957176e-10, 7.965152e-10], [-7.1032e-11, 4.171176e-10, -4.229152e-10], - [3.4423200000000003e-10, - 2.56824e-11, - -4.93152e-11], + [3.4423200000000003e-10, 2.56824e-11, -4.93152e-11], [-7.1032e-11, -1.957176e-10, -4.229152e-10], - [3.4423200000000003e-10, - 1.957176e-10, - -4.93152e-11], + [3.4423200000000003e-10, 1.957176e-10, -4.93152e-11], [7.1032e-11, 2.56824e-11, 4.229152e-10], [2.02168e-10, 4.171176e-10, 7.965152e-10]], 'lattice_vectors': [[5.464000000000001e-10, 0.0, 0.0], [0.0, 4.428e-10, 0.0], [0.0, 0.0, 7.472000000000001e-10]], - 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}, 'd': {'X_0': 2}}}, - {'aflow_prototype_id': 'A3B7_oP40_62_cd_3c2d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B7_oP40_62_cd_3c2d.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}, 'd': {'X_0': 2}}, + 'normalized_wysytax': {'c': {'X_0': 2, 'X_1': 1}, 'd': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP40', 'Prototype': 'C3Cr7', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'D101', 'Wyckoff Positions': 'c4d3', + 'aflow_prototype_id': 'A3B7_oP40_62_cd_3c2d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B7_oP40_62_cd_3c2d.html', 'atom_labels': ['C', 'C', 'C', @@ -3296,12 +3207,8 @@ structure_types_by_spacegroup = { [-2.0792444e-10, 5.257500000000001e-10, -6.8347318e-10], - [1.837556e-11, - 5.257500000000001e-10, - 7.637318e-11], - [4.3422444000000006e-10, - 1.7525e-10, - -7.637318e-11], + [1.837556e-11, 5.257500000000001e-10, 7.637318e-11], + [4.3422444000000006e-10, 1.7525e-10, -7.637318e-11], [1.3034879999999999e-11, 2.0399100000000003e-11, 4.1622776000000007e-10], @@ -3328,12 +3235,8 @@ structure_types_by_spacegroup = { [-2.620554e-11, 5.257500000000001e-10, -7.6021062e-10], - [2.0009446e-10, - 5.257500000000001e-10, - 1.5311062e-10], - [2.5250553999999997e-10, - 1.7525e-10, - -1.5311062e-10], + [2.0009446e-10, 5.257500000000001e-10, 1.5311062e-10], + [2.5250553999999997e-10, 1.7525e-10, -1.5311062e-10], [1.1319526e-10, 1.7525e-10, 2.5048946e-10], [-1.1319526e-10, 5.257500000000001e-10, @@ -3342,9 +3245,7 @@ structure_types_by_spacegroup = { 5.257500000000001e-10, -3.5661054e-10], [3.3949526e-10, 1.7525e-10, 3.5661054e-10], - [1.1853594000000002e-10, - 1.7525e-10, - 5.057143e-10], + [1.1853594000000002e-10, 1.7525e-10, 5.057143e-10], [-1.1853594000000002e-10, 5.257500000000001e-10, -5.057143e-10], @@ -3372,40 +3273,34 @@ structure_types_by_spacegroup = { 9.858089800000001e-10], [2.007281e-10, -4.50042e-11, 1.59290898e-09], [2.518719e-10, 4.50042e-11, -3.7870898e-10], - [1.1355734e-10, - 4.60557e-11, - 2.6469559999999998e-11], + [1.1355734e-10, 4.60557e-11, 2.6469559999999998e-11], [-1.1355734e-10, -4.60557e-11, -2.6469559999999998e-11], - [3.3985734000000004e-10, - 3.044443e-10, - 5.8063044e-10], + [3.3985734000000004e-10, 3.044443e-10, 5.8063044e-10], [1.1274266e-10, 3.965557e-10, 6.3356956e-10], [-1.1355734e-10, 3.965557e-10, -2.6469559999999998e-11], - [1.1355734e-10, - 3.044443e-10, - 2.6469559999999998e-11], + [1.1355734e-10, 3.044443e-10, 2.6469559999999998e-11], [1.1274266e-10, -4.60557e-11, 6.3356956e-10], - [3.3985734000000004e-10, - 4.60557e-11, - 5.8063044e-10]], + [3.3985734000000004e-10, 4.60557e-11, 5.8063044e-10]], 'lattice_vectors': [[4.526e-10, 0.0, 0.0], [0.0, 7.01e-10, 0.0], [0.0, 0.0, 1.2142e-09]], 'normalized_wyckoff': {'c': {'X_0': 3, 'X_1': 1}, + 'd': {'X_0': 4, 'X_1': 2}}, + 'normalized_wysytax': {'c': {'X_0': 3, 'X_1': 1}, 'd': {'X_0': 4, 'X_1': 2}}}, - {'aflow_prototype_id': 'AB3_oP16_62_c_cd', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_oP16_62_c_cd.html', - 'Notes': 'cementite', + {'Notes': 'cementite', 'Pearsons Symbol': 'oP16', 'Prototype': 'CFe3', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'D011', 'Wyckoff Positions': 'c2d', + 'aflow_prototype_id': 'AB3_oP16_62_c_cd', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_oP16_62_c_cd.html', 'atom_labels': ['C', 'C', 'C', @@ -3432,30 +3327,16 @@ structure_types_by_spacegroup = { [4.5301e-10, 1.6870000000000002e-10, 2.0353499999999999e-10], - [1.8324e-11, - 1.6870000000000002e-10, - 3.853596e-10], + [1.8324e-11, 1.6870000000000002e-10, 3.853596e-10], [-1.8324e-11, 5.061e-10, 6.694039999999999e-11], [2.36176e-10, 5.061e-10, 1.592096e-10], - [2.72824e-10, - 1.6870000000000002e-10, - 2.930904e-10], - [9.467399999999999e-11, - 4.25124e-11, - 1.483544e-10], - [9.467399999999999e-11, - 2.948876e-10, - 1.483544e-10], - [1.59826e-10, - -4.25124e-11, - 3.7450439999999995e-10], - [1.59826e-10, - 3.799124e-10, - 3.7450439999999995e-10], + [2.72824e-10, 1.6870000000000002e-10, 2.930904e-10], + [9.467399999999999e-11, 4.25124e-11, 1.483544e-10], + [9.467399999999999e-11, 2.948876e-10, 1.483544e-10], + [1.59826e-10, -4.25124e-11, 3.7450439999999995e-10], + [1.59826e-10, 3.799124e-10, 3.7450439999999995e-10], [3.49174e-10, 4.25124e-11, 7.779559999999999e-11], - [3.49174e-10, - 2.948876e-10, - 7.779559999999999e-11], + [3.49174e-10, 2.948876e-10, 7.779559999999999e-11], [4.1432599999999997e-10, 3.799124e-10, 3.0394559999999996e-10], @@ -3465,16 +3346,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.09e-10, 0.0, 0.0], [0.0, 6.748e-10, 0.0], [0.0, 0.0, 4.523e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}, 'd': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB3C_oP20_62_c_cd_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C_oP20_62_c_cd_a.html', - 'Notes': 'perovskite', + 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}, 'd': {'X_0': 2}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}, 'd': {'X_0': 2}}}, + {'Notes': 'perovskite', 'Pearsons Symbol': 'oP20', 'Prototype': 'CaO3Ti', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ac2d', + 'aflow_prototype_id': 'AB3C_oP20_62_c_cd_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C_oP20_62_c_cd_a.html', 'atom_labels': ['Ca', 'Ca', 'Ca', @@ -3504,21 +3386,13 @@ structure_types_by_spacegroup = { [2.64450448e-10, 1.91275e-10, -4.5396119999999994e-12], - [2.77789552e-10, - 5.73825e-10, - 4.5396119999999994e-12], - [1.6972112e-11, - 1.91275e-10, - 3.1669197999999995e-11], + [2.77789552e-10, 5.73825e-10, 4.5396119999999994e-12], + [1.6972112e-11, 1.91275e-10, 3.1669197999999995e-11], [-1.6972112e-11, 5.73825e-10, -3.1669197999999995e-11], - [2.54147888e-10, - 5.73825e-10, - 3.0188419799999995e-10], - [2.88092112e-10, - 1.91275e-10, - 2.3854580199999996e-10], + [2.54147888e-10, 5.73825e-10, 3.0188419799999995e-10], + [2.88092112e-10, 1.91275e-10, 2.3854580199999996e-10], [1.1495487999999999e-10, 2.83087e-11, 3.8532658999999996e-10], @@ -3528,18 +3402,14 @@ structure_types_by_spacegroup = { [1.5616512e-10, 4.1085869999999996e-10, 1.1511158999999998e-10], - [1.5616512e-10, - 7.367913e-10, - 1.1511158999999998e-10], + [1.5616512e-10, 7.367913e-10, 1.1511158999999998e-10], [3.8607487999999996e-10, 2.83087e-11, 4.2531840999999993e-10], [3.8607487999999996e-10, 3.5424129999999996e-10, 4.2531840999999993e-10], - [4.2728512e-10, - -2.83087e-11, - 1.5510340999999998e-10], + [4.2728512e-10, -2.83087e-11, 1.5510340999999998e-10], [4.2728512e-10, 4.1085869999999996e-10, 1.5510340999999998e-10], @@ -3551,17 +3421,20 @@ structure_types_by_spacegroup = { [0.0, 7.651e-10, 0.0], [0.0, 0.0, 5.4043e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'c': {'X_0': 1, 'X_2': 1}, + 'd': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 1, 'X_2': 1}, 'd': {'X_0': 2}}}, - {'aflow_prototype_id': 'A2B_oP12_62_2c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP12_62_2c_c.Co2Si.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'oP12', 'Prototype': 'Co2Si', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'C37', 'Wyckoff Positions': 'c3', + 'aflow_prototype_id': 'A2B_oP12_62_2c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP12_62_2c_c.Co2Si.html', 'atom_labels': ['Co', 'Co', 'Co', @@ -3576,9 +3449,7 @@ structure_types_by_spacegroup = { 'Si'], 'atom_positions': [[1.51696e-11, 9.125e-11, 4.763162000000001e-10], [1.844304e-10, 2.7375e-10, 1.717662e-10], - [-1.51696e-11, - 2.7375e-10, - -4.763162000000001e-10], + [-1.51696e-11, 2.7375e-10, -4.763162000000001e-10], [-1.844304e-10, 9.125e-11, -1.717662e-10], [6.946080000000001e-11, 9.125e-11, @@ -3589,26 +3460,23 @@ structure_types_by_spacegroup = { -2.6678579999999997e-10], [-1.301392e-10, 9.125e-11, 3.77642e-11], [2.802384e-10, 9.125e-11, 2.3693990000000003e-10], - [-8.06384e-11, - 2.7375e-10, - -6.761009999999999e-11], - [-2.802384e-10, - 2.7375e-10, - -2.3693990000000003e-10], + [-8.06384e-11, 2.7375e-10, -6.761009999999999e-11], + [-2.802384e-10, 2.7375e-10, -2.3693990000000003e-10], [8.06384e-11, 9.125e-11, 6.761009999999999e-11]], 'lattice_vectors': [[3.9920000000000003e-10, 0.0, 0.0], [0.0, 3.65e-10, 0.0], [0.0, 0.0, 6.091e-10]], - 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}}, - {'aflow_prototype_id': 'AB2C_oP16_62_c_2c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2C_oP16_62_c_2c_c.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 2, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP16', 'Prototype': 'CuSbS2', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'F56', 'Wyckoff Positions': 'c4', + 'aflow_prototype_id': 'AB2C_oP16_62_c_2c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2C_oP16_62_c_2c_c.html', 'atom_labels': ['Cu', 'Cu', 'Cu', @@ -3644,16 +3512,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[6e-10, 0.0, 0.0], [0.0, 3.78e-10, 0.0], [0.0, 0.0, 1.445e-09]], - 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1, 'X_2': 1}}}, - {'aflow_prototype_id': 'AB_oP8_62_c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_62_c_c.GeS.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1, 'X_2': 1}}, + 'normalized_wysytax': {'c': {'X_0': 2, 'X_1': 1, 'X_2': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP8', 'Prototype': 'GeS', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'B16', 'Wyckoff Positions': 'c2', + 'aflow_prototype_id': 'AB_oP8_62_c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_62_c_c.GeS.html', 'atom_labels': ['Ge', 'Ge', 'Ge', 'Ge', 'S', 'S', 'S', 'S'], 'atom_positions': [[1.2797301000000002e-10, 8.66e-11, @@ -3669,23 +3538,22 @@ structure_types_by_spacegroup = { [-8.9036095e-10, 2.5979999999999997e-10, -2.1593877e-10], - [-3.6631095e-10, - 2.5979999999999997e-10, - 9.8877e-13], + [-3.6631095e-10, 2.5979999999999997e-10, 9.8877e-13], [3.6631095e-10, 8.66e-11, -9.8877e-13]], 'lattice_vectors': [[1.0481e-09, 0.0, 0.0], [0.0, 3.464e-10, 0.0], [0.0, 0.0, 4.2990000000000004e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'A2B_oP12_62_2c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP12_62_2c_c.HgCl2.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP12', 'Prototype': 'HgCl2', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'C25', 'Wyckoff Positions': 'c3', + 'aflow_prototype_id': 'A2B_oP12_62_2c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP12_62_2c_c.HgCl2.html', 'atom_labels': ['Hg', 'Hg', 'Hg', @@ -3698,12 +3566,8 @@ structure_types_by_spacegroup = { 'Cl', 'Cl', 'Cl'], - 'atom_positions': [[1.583375e-10, - 1.0767500000000002e-10, - 3.73968e-11], - [7.916875e-10, - 1.0767500000000002e-10, - 2.594032e-10], + 'atom_positions': [[1.583375e-10, 1.0767500000000002e-10, 3.73968e-11], + [7.916875e-10, 1.0767500000000002e-10, 2.594032e-10], [-1.583375e-10, -1.0767500000000002e-10, -3.73968e-11], @@ -3713,15 +3577,11 @@ structure_types_by_spacegroup = { [3.16675e-10, 1.0767500000000002e-10, 2.5406080000000005e-10], - [9.50025e-10, - 1.0767500000000002e-10, - 4.27392e-11], + [9.50025e-10, 1.0767500000000002e-10, 4.27392e-11], [-3.16675e-10, -1.0767500000000002e-10, -2.5406080000000005e-10], - [-9.50025e-10, - -1.0767500000000002e-10, - -4.27392e-11], + [-9.50025e-10, -1.0767500000000002e-10, -4.27392e-11], [0.0, 1.0767500000000002e-10, 4.452e-10], [6.3335e-10, 1.0767500000000002e-10, -1.484e-10], [0.0, -1.0767500000000002e-10, -4.452e-10], @@ -3729,16 +3589,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.2667e-09, 0.0, 0.0], [0.0, 4.3070000000000007e-10, 0.0], [0.0, 0.0, 5.936e-10]], - 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}}, - {'aflow_prototype_id': 'AB_oP8_62_c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_62_c_c.MnP.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 2, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP8', 'Prototype': 'MnP', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'B31', 'Wyckoff Positions': 'c2', + 'aflow_prototype_id': 'AB_oP8_62_c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_62_c_c.MnP.html', 'atom_labels': ['Mn', 'Mn', 'Mn', 'Mn', 'P', 'P', 'P', 'P'], 'atom_positions': [[3.2086610000000004e-12, 7.935250000000001e-11, @@ -3756,63 +3617,53 @@ structure_types_by_spacegroup = { 7.935250000000001e-11, 3.3680817e-10], [1.63904716e-10, 2.380575e-10, 4.084317e-11], - [-9.910028400000001e-11, - 2.380575e-10, - 2.5512183e-10], + [-9.910028400000001e-11, 2.380575e-10, 2.5512183e-10], [3.62105284e-10, 7.935250000000001e-11, -4.084317e-11]], 'lattice_vectors': [[5.2601e-10, 0.0, 0.0], [0.0, 3.1741000000000004e-10, 0.0], [0.0, 0.0, 5.9193e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'A_oP8_62_2c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oP8_62_2c.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP8', 'Prototype': 'Np (alpha)', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'Ac', 'Wyckoff Positions': 'c2', + 'aflow_prototype_id': 'A_oP8_62_2c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oP8_62_2c.html', 'atom_labels': ['Np', 'Np', 'Np', 'Np', 'U', 'U', 'U', 'U'], - 'atom_positions': [[2.39868e-11, - 1.18075e-10, - 1.0164960000000001e-10], + 'atom_positions': [[2.39868e-11, 1.18075e-10, 1.0164960000000001e-10], [3.0916320000000003e-10, 3.5422500000000004e-10, -1.427004e-10], [-2.39868e-11, 3.5422500000000004e-10, -1.0164960000000001e-10], - [3.5713680000000003e-10, - 1.18075e-10, - 1.427004e-10], - [2.1254970000000004e-10, - 1.18075e-10, - 4.114854e-10], - [1.206003e-10, - 3.5422500000000004e-10, - 1.671354e-10], + [3.5713680000000003e-10, 1.18075e-10, 1.427004e-10], + [2.1254970000000004e-10, 1.18075e-10, 4.114854e-10], + [1.206003e-10, 3.5422500000000004e-10, 1.671354e-10], [-2.1254970000000004e-10, 3.5422500000000004e-10, -4.114854e-10], - [5.456997000000001e-10, - 1.18075e-10, - -1.671354e-10]], + [5.456997000000001e-10, 1.18075e-10, -1.671354e-10]], 'lattice_vectors': [[6.663000000000001e-10, 0.0, 0.0], [0.0, 4.723e-10, 0.0], [0.0, 0.0, 4.887e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'A2B_oP12_62_2c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP12_62_2c_c.PbCl2.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP12', 'Prototype': 'PbCl2', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'C23', 'Wyckoff Positions': 'c3', + 'aflow_prototype_id': 'A2B_oP12_62_2c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oP12_62_2c_c.PbCl2.html', 'atom_labels': ['Pb', 'Pb', 'Pb', @@ -3840,16 +3691,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[7.6e-10, 0.0, 0.0], [0.0, 4.52e-10, 0.0], [0.0, 0.0, 9.03e-10]], - 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}}, - {'aflow_prototype_id': 'A3B2_oP20_62_3c_2c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_oP20_62_3c_2c.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 2, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP20', 'Prototype': 'S3Sb2', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'D58', 'Wyckoff Positions': 'c5', + 'aflow_prototype_id': 'A3B2_oP20_62_3c_2c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_oP20_62_3c_2c.html', 'atom_labels': ['Sb', 'Sb', 'Sb', @@ -3876,12 +3728,8 @@ structure_types_by_spacegroup = { [-5.98968e-10, -9.575e-11, -1.9264e-10], [3.9592800000000003e-10, 9.575e-11, 6.0368e-10], [9.59928e-10, 9.575e-11, -4.3680000000000005e-11], - [-3.9592800000000003e-10, - -9.575e-11, - -6.0368e-10], - [-9.59928e-10, - -9.575e-11, - 4.3680000000000005e-11], + [-3.9592800000000003e-10, -9.575e-11, -6.0368e-10], + [-9.59928e-10, -9.575e-11, 4.3680000000000005e-11], [5.3016e-11, 9.575e-11, 9.8896e-10], [6.170160000000001e-10, 9.575e-11, @@ -3892,31 +3740,26 @@ structure_types_by_spacegroup = { 4.2896000000000004e-10], [1.01238e-09, 9.575e-11, 6.283200000000001e-10], [1.57638e-09, 9.575e-11, -6.832e-11], - [-1.01238e-09, - -9.575e-11, - -6.283200000000001e-10], + [-1.01238e-09, -9.575e-11, -6.283200000000001e-10], [-1.57638e-09, -9.575e-11, 6.832e-11], [2.34624e-10, 9.575e-11, 2.1728000000000002e-10], [7.98624e-10, 9.575e-11, 3.4272000000000003e-10], - [-2.34624e-10, - -9.575e-11, - -2.1728000000000002e-10], - [-7.98624e-10, - -9.575e-11, - -3.4272000000000003e-10]], + [-2.34624e-10, -9.575e-11, -2.1728000000000002e-10], + [-7.98624e-10, -9.575e-11, -3.4272000000000003e-10]], 'lattice_vectors': [[1.128e-09, 0.0, 0.0], [0.0, 3.83e-10, 0.0], [0.0, 0.0, 1.12e-09]], - 'normalized_wyckoff': {'c': {'X_0': 3, 'X_1': 2}}}, - {'aflow_prototype_id': 'AB_oP8_62_c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_62_c_c.SnS.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 3, 'X_1': 2}}, + 'normalized_wysytax': {'c': {'X_0': 3, 'X_1': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'oP8', 'Prototype': 'SSn', 'Space Group': 'Pnma', 'Space Group Number': 62, 'Strukturbericht Designation': 'B29', 'Wyckoff Positions': 'c2', + 'aflow_prototype_id': 'AB_oP8_62_c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oP8_62_c_c.SnS.html', 'atom_labels': ['Sn', 'Sn', 'Sn', 'Sn', 'S', 'S', 'S', 'S'], 'atom_positions': [[1.31924e-10, 9.95e-11, 4.9795e-11], [4.27076e-10, 2.985e-10, 2.66295e-10], @@ -3929,16 +3772,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.118e-09, 0.0, 0.0], [0.0, 3.98e-10, 0.0], [0.0, 0.0, 4.33e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}}], - 63: [{'aflow_prototype_id': 'AB_oC8_63_c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oC8_63_c_c.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}}}], + 63: [{'Notes': '-', 'Pearsons Symbol': 'oC8', 'Prototype': 'BCr', 'Space Group': 'Cmcm', 'Space Group Number': 63, 'Strukturbericht Designation': 'B33', 'Wyckoff Positions': 'c2', + 'aflow_prototype_id': 'AB_oC8_63_c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oC8_63_c_c.html', 'atom_labels': ['Cr', 'Cr', 'B', 'B'], 'atom_positions': [[0.0, 1.147268e-10, 7.33e-11], [0.0, -1.147268e-10, -7.33e-11], @@ -3947,27 +3791,24 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.4845e-10, -3.929e-10, 0.0], [1.4845e-10, 3.929e-10, 0.0], [0.0, 0.0, 2.932e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'AB2C_oC16_63_c_2c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2C_oC16_63_c_2c_c.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oC16', 'Prototype': 'CuO2Sr', 'Space Group': 'Cmcm', 'Space Group Number': 63, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c4', + 'aflow_prototype_id': 'AB2C_oC16_63_c_2c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2C_oC16_63_c_2c_c.html', 'atom_labels': ['Cu', 'Cu', 'O', 'O', 'O', 'O', 'Sr', 'Sr'], - 'atom_positions': [[2.1851892999999998e-11, - 0.0, - 9.795500000000001e-11], + 'atom_positions': [[2.1851892999999998e-11, 0.0, 9.795500000000001e-11], [0.0, -9.983327799999999e-11, 2.93865e-10], [0.0, -9.118836e-11, 9.795500000000001e-11], [0.0, 9.118836e-11, 2.93865e-10], [1.7885e-10, 5.2425136e-10, 2.93865e-10], - [1.7885e-10, - -5.2425136e-10, - 9.795500000000001e-11], + [1.7885e-10, -5.2425136e-10, 9.795500000000001e-11], [1.7885e-10, 2.7624516800000006e-10, 2.93865e-10], [1.7885e-10, -2.7624516800000006e-10, @@ -3975,15 +3816,15 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.7885e-10, -8.171e-10, 0.0], [1.7885e-10, 8.171e-10, 0.0], [0.0, 0.0, 3.9182e-10]]}, - {'aflow_prototype_id': 'A2B_oC12_63_2c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oC12_63_2c_c.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'oC12', 'Prototype': 'Si2Zr', 'Space Group': 'Cmcm', 'Space Group Number': 63, 'Strukturbericht Designation': 'C49', 'Wyckoff Positions': 'c3', + 'aflow_prototype_id': 'A2B_oC12_63_2c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oC12_63_2c_c.html', 'atom_labels': ['Si', 'Si', 'Si', 'Si', 'Zr', 'Zr'], 'atom_positions': [[0.0, 8.979200000000001e-11, 9.175e-11], [0.0, -8.979200000000001e-11, 2.7525e-10], @@ -3994,32 +3835,34 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.865e-10, -7.36e-10, 0.0], [1.865e-10, 7.36e-10, 0.0], [0.0, 0.0, 3.67e-10]], - 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}}, - {'aflow_prototype_id': 'A_oC4_63_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oC4_63_c.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 2, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oC4', 'Prototype': 'U (alpha)', 'Space Group': 'Cmcm', 'Space Group Number': 63, 'Strukturbericht Designation': 'A20', 'Wyckoff Positions': 'c', + 'aflow_prototype_id': 'A_oC4_63_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oC4_63_c.html', 'atom_labels': ['U', 'U'], 'atom_positions': [[0.0, 5.9676081e-11, 1.23875e-10], [0.0, -5.9676081e-11, -1.23875e-10]], 'lattice_vectors': [[1.427e-10, -2.935e-10, 0.0], [1.427e-10, 2.935e-10, 0.0], [0.0, 0.0, 4.955e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}}}], - 64: [{'aflow_prototype_id': 'A2B2C_oC80_64_efg_efg_df', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B2C_oC80_64_efg_efg_df.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}}}], + 64: [{'Notes': '-', 'Pearsons Symbol': 'oC80', 'Prototype': 'B2C2Mg', 'Space Group': 'Cmca', 'Space Group Number': 64, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'de2f3g2', + 'aflow_prototype_id': 'A2B2C_oC80_64_efg_efg_df', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B2C_oC80_64_efg_efg_df.html', 'atom_labels': ['Mg', 'Mg', 'Mg', @@ -4074,9 +3917,7 @@ structure_types_by_spacegroup = { [2.7305e-10, 5.625510600000001e-10, 1.86475e-10], [0.0, 5.5687446e-10, 2.0586840000000002e-10], [0.0, -8.382446e-11, 5.788184000000001e-10], - [0.0, - 1.0299244600000001e-09, - 1.6708160000000003e-10], + [0.0, 1.0299244600000001e-09, 1.6708160000000003e-10], [0.0, -5.5687446e-10, -2.0586840000000002e-10], [1.3958316e-10, 3.2309315000000004e-10, @@ -4099,24 +3940,18 @@ structure_types_by_spacegroup = { 3.2309315000000004e-10, 1.8185042e-10], [2.7305e-10, 8.7712931e-10, 1.86475e-10], - [8.1915e-10, - -4.0407931000000004e-10, - 5.59425e-10], + [8.1915e-10, -4.0407931000000004e-10, 5.59425e-10], [8.1915e-10, -8.7712931e-10, 5.59425e-10], [2.7305e-10, 1.35017931e-09, 1.86475e-10], [0.0, -7.493112e-11, 1.7260126e-10], [0.0, 5.4798112e-10, 5.4555126e-10], [0.0, 3.9811888e-10, 2.0034874e-10], [0.0, 7.493112e-11, -1.7260126e-10], - [1.359789e-10, - 1.655675e-10, - 1.6641029000000002e-10], + [1.359789e-10, 1.655675e-10, 1.6641029000000002e-10], [-1.359789e-10, 3.0748250000000003e-10, 5.3936029e-10], - [-1.359789e-10, - 6.386175e-10, - 2.0653971000000002e-10], + [-1.359789e-10, 6.386175e-10, 2.0653971000000002e-10], [1.359789e-10, -1.655675e-10, -1.6641029000000002e-10], @@ -4136,18 +3971,22 @@ structure_types_by_spacegroup = { [5.461e-10, 4.7305e-10, 0.0], [0.0, 0.0, 7.459e-10]], 'normalized_wyckoff': {'d': {'X_2': 1}, + 'e': {'X_0': 1, 'X_1': 1}, + 'f': {'X_0': 1, 'X_1': 1, 'X_2': 1}, + 'g': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'d': {'X_2': 2}, 'e': {'X_0': 1, 'X_1': 1}, 'f': {'X_0': 1, 'X_1': 1, 'X_2': 1}, 'g': {'X_0': 2, 'X_1': 2}}}, - {'aflow_prototype_id': 'A_oC8_64_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oC8_64_f.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'oC8', 'Prototype': 'Ga (alpha)', 'Space Group': 'Cmca', 'Space Group Number': 64, 'Strukturbericht Designation': 'A11', 'Wyckoff Positions': 'f', + 'aflow_prototype_id': 'A_oC8_64_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oC8_64_f.html', 'atom_labels': ['Ga', 'Ga', 'Ga', 'Ga'], 'atom_positions': [[0.0, 1.18658047e-10, 3.665979e-11], [0.0, -1.18658047e-10, -3.665979e-11], @@ -4156,16 +3995,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.25995e-10, -3.8301500000000005e-10, 0.0], [2.25995e-10, 3.8301500000000005e-10, 0.0], [0.0, 0.0, 4.5259000000000004e-10]], - 'normalized_wyckoff': {'f': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_oC8_64_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oC8_64_f.I.html', - 'Notes': '-', + 'normalized_wyckoff': {'f': {'X_0': 1}}, + 'normalized_wysytax': {'f': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oC8', 'Prototype': 'I2', 'Space Group': 'Cmca', 'Space Group Number': 64, 'Strukturbericht Designation': 'A14', 'Wyckoff Positions': 'f', + 'aflow_prototype_id': 'A_oC8_64_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oC8_64_f.I.html', 'atom_labels': ['I', 'I', 'I', 'I'], 'atom_positions': [[0.0, 7.185e-11, 1.14426e-10], [0.0, -7.185e-11, -1.14426e-10], @@ -4174,20 +4014,19 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[3.625e-10, -2.395e-10, 0.0], [3.625e-10, 2.395e-10, 0.0], [0.0, 0.0, 9.78e-10]], - 'normalized_wyckoff': {'f': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_oC8_64_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oC8_64_f.P.html', - 'Notes': 'black phosphorus', + 'normalized_wyckoff': {'f': {'X_0': 1}}, + 'normalized_wysytax': {'f': {'X_0': 1}}}, + {'Notes': 'black phosphorus', 'Pearsons Symbol': 'oC8', 'Prototype': 'P', 'Space Group': 'Cmca', 'Space Group Number': 64, 'Strukturbericht Designation': 'A17', 'Wyckoff Positions': 'f', + 'aflow_prototype_id': 'A_oC8_64_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oC8_64_f.P.html', 'atom_labels': ['P', 'P', 'P', 'P'], - 'atom_positions': [[1.6568e-10, - 4.17359696e-10, - 4.023745272000001e-10], + 'atom_positions': [[1.6568e-10, 4.17359696e-10, 4.023745272000001e-10], [1.6568e-10, 1.0654030400000002e-10, 1.8355952720000002e-10], @@ -4200,16 +4039,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.6568e-10, -5.239e-10, 0.0], [1.6568e-10, 5.239e-10, 0.0], [0.0, 0.0, 4.3763e-10]], - 'normalized_wyckoff': {'f': {'X_0': 1}}}], - 65: [{'aflow_prototype_id': 'AB3_oC8_65_a_bf', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_oC8_65_a_bf.html', - 'Notes': 'predicted structure', + 'normalized_wyckoff': {'f': {'X_0': 1}}, + 'normalized_wysytax': {'f': {'X_0': 1}}}], + 65: [{'Notes': 'predicted structure', 'Pearsons Symbol': 'oC8', 'Prototype': 'CdPt3', 'Space Group': 'Cmmm', 'Space Group Number': 65, 'Strukturbericht Designation': 'â\x80\x9cL13â\x80\x9d', 'Wyckoff Positions': 'abf', + 'aflow_prototype_id': 'AB3_oC8_65_a_bf', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_oC8_65_a_bf.html', 'atom_labels': ['Cd', 'Pt', 'Pt', 'Pt'], 'atom_positions': [[0.0, 0.0, 0.0], [3.7e-10, 0.0, 0.0], @@ -4220,16 +4060,19 @@ structure_types_by_spacegroup = { [0.0, 0.0, 2.61629509e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 1}, - 'f': {'X_0': 2}}}, - {'aflow_prototype_id': 'A3B5_oC16_65_ah_bej', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B5_oC16_65_ah_bej.html', - 'Notes': '-', + 'f': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'b': {'X_0': 1}, + 'f': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oC16', 'Prototype': 'Ga3Pt5', 'Space Group': 'Cmmm', 'Space Group Number': 65, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abehj', + 'aflow_prototype_id': 'A3B5_oC16_65_ah_bej', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B5_oC16_65_ah_bej.html', 'atom_labels': ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Al', 'Al', 'Al'], 'atom_positions': [[0.0, 0.0, 0.0], [1.86e-10, 1.67e-10, 0.0], @@ -4246,16 +4089,21 @@ structure_types_by_spacegroup = { 'b': {'X_0': 1}, 'e': {'X_0': 2}, 'h': {'X_0': 2}, - 'j': {'X_1': 2}}}, - {'aflow_prototype_id': 'AB_oC8_65_j_g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oC8_65_j_g.html', - 'Notes': '-', + 'j': {'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, + 'b': {'X_1': 1}, + 'e': {'X_0': 1}, + 'h': {'X_0': 2}, + 'j': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oC8', 'Prototype': 'IrV (alpha)', 'Space Group': 'Cmmm', 'Space Group Number': 65, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'gj', + 'aflow_prototype_id': 'AB_oC8_65_j_g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oC8_65_j_g.html', 'atom_labels': ['Ir', 'Ir', 'V', 'V'], 'atom_positions': [[0.0, 1.4863200000000003e-10, 1.398e-10], [0.0, -1.4863200000000003e-10, 1.398e-10], @@ -4264,52 +4112,52 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.8955000000000005e-10, -3.378e-10, 0.0], [2.8955000000000005e-10, 3.378e-10, 0.0], [0.0, 0.0, 2.796e-10]], - 'normalized_wyckoff': {'g': {'X_0': 1}, 'j': {'X_1': 1}}}], - 69: [{'aflow_prototype_id': 'AB_oF8_69_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oF8_69_a_b.html', - 'Notes': '-', + 'normalized_wyckoff': {'g': {'X_0': 1}, 'j': {'X_1': 1}}, + 'normalized_wysytax': {'g': {'X_0': 2}, 'j': {'X_1': 1}}}], + 69: [{'Notes': '-', 'Pearsons Symbol': 'oF8', 'Prototype': 'FTl', 'Space Group': 'Fmmm', 'Space Group Number': 69, 'Strukturbericht Designation': 'B24', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_oF8_69_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_oF8_69_a_b.html', 'atom_labels': ['Tl', 'F'], - 'atom_positions': [[0.0, 0.0, 0.0], - [0.0, 0.0, 3.0400000000000004e-10]], + 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 3.0400000000000004e-10]], 'lattice_vectors': [[0.0, 2.7475e-10, 3.0400000000000004e-10], [2.59e-10, 0.0, 3.0400000000000004e-10], [2.59e-10, 2.7475e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}], - 70: [{'aflow_prototype_id': 'A_oF8_70_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oF8_70_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}], + 70: [{'Notes': '-', 'Pearsons Symbol': 'oF8', 'Prototype': 'Pu (gamma)', 'Space Group': 'Fddd', 'Space Group Number': 70, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_oF8_70_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oF8_70_a.html', 'atom_labels': ['Pu', 'Pu'], - 'atom_positions': [[3.948375e-11, - 7.210250000000001e-11, - 1.27025e-10], + 'atom_positions': [[3.948375e-11, 7.210250000000001e-11, 1.27025e-10], [-3.948375e-11, -7.210250000000001e-11, -1.27025e-10]], 'lattice_vectors': [[0.0, 2.8841000000000004e-10, 5.081e-10], [1.57935e-10, 0.0, 5.081e-10], [1.57935e-10, 2.8841000000000004e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_oF128_70_4h', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oF128_70_4h.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'b': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oF128', 'Prototype': 'S (alpha)', 'Space Group': 'Fddd', 'Space Group Number': 70, 'Strukturbericht Designation': 'A16', 'Wyckoff Positions': 'h4', + 'aflow_prototype_id': 'A_oF128_70_4h', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_oF128_70_4h.html', 'atom_labels': ['S', 'S', 'S', @@ -4388,17 +4236,11 @@ structure_types_by_spacegroup = { [9.987165299999999e-10, -1.25816775e-09, 6.189726000000001e-10], - [-4.768665300000001e-10, - -9.3704275e-10, - 9.7476e-12], - [9.987165299999999e-10, - 1.57929275e-09, - -9.7476e-12], + [-4.768665300000001e-10, -9.3704275e-10, 9.7476e-12], + [9.987165299999999e-10, 1.57929275e-09, -9.7476e-12], [8.2055694e-10, 1.16542685e-09, 3.143601e-10], [-8.2055694e-10, -1.16542685e-09, -3.143601e-10], - [8.2055694e-10, - -8.443018500000001e-10, - 2.948649e-10], + [8.2055694e-10, -8.443018500000001e-10, 2.948649e-10], [-8.2055694e-10, 1.4865518500000002e-09, 9.235851000000001e-10], @@ -4415,16 +4257,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[0.0, 6.4225e-10, 1.21845e-09], [5.2185e-10, 0.0, 1.21845e-09], [5.2185e-10, 6.4225e-10, 0.0]], - 'normalized_wyckoff': {'h': {'X_0': 1}}}, - {'aflow_prototype_id': 'A2B_oF24_70_e_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oF24_70_e_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'h': {'X_0': 1}}, + 'normalized_wysytax': {'h': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'oF24', 'Prototype': 'Si2Ti', 'Space Group': 'Fddd', 'Space Group Number': 70, 'Strukturbericht Designation': 'C54', 'Wyckoff Positions': 'ae', + 'aflow_prototype_id': 'A2B_oF24_70_e_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oF24_70_e_a.html', 'atom_labels': ['Ti', 'Ti', 'Si', 'Si', 'Si', 'Si'], 'atom_positions': [[1.0333870000000001e-10, 6e-11, @@ -4438,54 +4281,55 @@ structure_types_by_spacegroup = { [-1.748492e-10, 6e-11, 1.0688120000000002e-10]], 'lattice_vectors': [[0.0, 2.4e-10, 4.27525e-10], [4.1335499999999996e-10, 0.0, 4.27525e-10], - [4.1335499999999996e-10, 2.4e-10, 0.0]]}], - 71: [{'aflow_prototype_id': 'AB2_oI6_71_a_g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oI6_71_a_g.html', - 'Notes': '-', + [4.1335499999999996e-10, 2.4e-10, 0.0]], + 'normalized_wysytax': {'b': {'X_1': 1}, 'f': {'X_0': 2}}}], + 71: [{'Notes': '-', 'Pearsons Symbol': 'oI6', 'Prototype': 'MoPt2', 'Space Group': 'Immm', 'Space Group Number': 71, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ag', + 'aflow_prototype_id': 'AB2_oI6_71_a_g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oI6_71_a_g.html', 'atom_labels': ['Mo', 'Pt', 'Pt'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 2.928488e-10, 0.0], [0.0, -2.928488e-10, 0.0]], 'lattice_vectors': [[2.7650000000000003e-10, 0.0, 0.0], [0.0, 8.296e-10, 0.0], - [1.3825000000000001e-10, 4.148e-10, 1.969e-10]]}, - {'aflow_prototype_id': 'AB2_oI6_71_a_i', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oI6_71_a_i.html', - 'Notes': '-', + [1.3825000000000001e-10, 4.148e-10, 1.969e-10]], + 'normalized_wysytax': {'a': {'X_1': 1}, 'i': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'oI6', 'Prototype': 'ReSi2', 'Space Group': 'Immm', 'Space Group Number': 71, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ai', + 'aflow_prototype_id': 'AB2_oI6_71_a_i', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_oI6_71_a_i.html', 'atom_labels': ['Re', 'Si', 'Si'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.602503e-10], [0.0, 0.0, 5.074497e-10]], 'lattice_vectors': [[-1.564e-10, 1.572e-10, 3.8385e-10], [1.564e-10, -1.572e-10, 3.8385e-10], - [1.564e-10, 1.572e-10, -3.8385e-10]]}], - 72: [{'aflow_prototype_id': 'A2B_oI12_72_j_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oI12_72_j_a.html', - 'Notes': '-', + [1.564e-10, 1.572e-10, -3.8385e-10]], + 'normalized_wysytax': {'a': {'X_1': 1}, 'i': {'X_0': 2}}}], + 72: [{'Notes': '-', 'Pearsons Symbol': 'oI12', 'Prototype': 'S2Si', 'Space Group': 'Ibam', 'Space Group Number': 72, 'Strukturbericht Designation': 'C42', 'Wyckoff Positions': 'aj', + 'aflow_prototype_id': 'A2B_oI12_72_j_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_oI12_72_j_a.html', 'atom_labels': ['Si', 'Si', 'S', 'S', 'S', 'S'], 'atom_positions': [[0.0, 0.0, 1.388e-10], [0.0, 0.0, -1.388e-10], - [1.1282190000000002e-10, - 1.1617630000000002e-10, - 0.0], + [1.1282190000000002e-10, 1.1617630000000002e-10, 0.0], [-1.1282190000000002e-10, -1.1617630000000002e-10, 0.0], @@ -4498,16 +4342,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[-4.7725e-10, 2.7820000000000003e-10, 2.776e-10], [4.7725e-10, -2.7820000000000003e-10, 2.776e-10], [4.7725e-10, 2.7820000000000003e-10, -2.776e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'j': {'X_0': 2}}}], - 82: [{'aflow_prototype_id': 'A2BC4_tI14_82_bc_a_g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2BC4_tI14_82_bc_a_g.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'j': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 2}, 'j': {'X_0': 3}}}], + 82: [{'Notes': '-', 'Pearsons Symbol': 'tI14', 'Prototype': 'Al2CdS4', 'Space Group': 'I4', 'Space Group Number': 82, 'Strukturbericht Designation': 'E3', 'Wyckoff Positions': 'abcg', + 'aflow_prototype_id': 'A2BC4_tI14_82_bc_a_g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2BC4_tI14_82_bc_a_g.html', 'atom_labels': ['Cd', 'Al', 'Al', 'S', 'S', 'S', 'S'], 'atom_positions': [[0.0, 0.0, 0.0], [2.7820000000000003e-10, @@ -4517,15 +4362,9 @@ structure_types_by_spacegroup = { 2.7820000000000003e-10, 2.5800000000000004e-10], [1.44664e-10, 1.3910000000000002e-10, 1.3416e-10], - [-1.44664e-10, - -1.3910000000000002e-10, - 1.3416e-10], - [1.3910000000000002e-10, - -1.44664e-10, - -1.3416e-10], - [-1.3910000000000002e-10, - 1.44664e-10, - -1.3416e-10]], + [-1.44664e-10, -1.3910000000000002e-10, 1.3416e-10], + [1.3910000000000002e-10, -1.44664e-10, -1.3416e-10], + [-1.3910000000000002e-10, 1.44664e-10, -1.3416e-10]], 'lattice_vectors': [[5.564000000000001e-10, 0.0, 0.0], [0.0, 5.564000000000001e-10, 0.0], [2.7820000000000003e-10, @@ -4534,44 +4373,45 @@ structure_types_by_spacegroup = { 'normalized_wyckoff': {'a': {'X_2': 1}, 'b': {'X_1': 1}, 'd': {'X_1': 1}, - 'g': {'X_0': 4}}}, - {'aflow_prototype_id': 'AB4C_tI12_82_c_g_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4C_tI12_82_c_g_a.html', - 'Notes': '-', + 'g': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_2': 1}, + 'b': {'X_0': 1}, + 'd': {'X_0': 1}, + 'g': {'X_1': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI12', 'Prototype': 'BO4P', 'Space Group': 'I4', 'Space Group Number': 82, 'Strukturbericht Designation': 'H07', 'Wyckoff Positions': 'acg', + 'aflow_prototype_id': 'AB4C_tI12_82_c_g_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4C_tI12_82_c_g_a.html', 'atom_labels': ['P', 'B', 'O', 'O', 'O', 'O'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 2.166e-10, 1.66e-10], [5.97816e-11, 1.1263200000000001e-10, 8.6984e-11], - [-5.97816e-11, - -1.1263200000000001e-10, - 8.6984e-11], - [1.1263200000000001e-10, - -5.97816e-11, - -8.6984e-11], - [-1.1263200000000001e-10, - 5.97816e-11, - -8.6984e-11]], + [-5.97816e-11, -1.1263200000000001e-10, 8.6984e-11], + [1.1263200000000001e-10, -5.97816e-11, -8.6984e-11], + [-1.1263200000000001e-10, 5.97816e-11, -8.6984e-11]], 'lattice_vectors': [[4.332e-10, 0.0, 0.0], [0.0, 4.332e-10, 0.0], [2.166e-10, 2.166e-10, 3.32e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_2': 1}, - 'g': {'X_0': 4}}}], - 84: [{'aflow_prototype_id': 'AB_tP16_84_cej_k', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP16_84_cej_k.html', - 'Notes': '-', + 'g': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'd': {'X_2': 1}, + 'g': {'X_0': 2}}}], + 84: [{'Notes': '-', 'Pearsons Symbol': 'tP16', 'Prototype': 'PdS', 'Space Group': 'P42/m', 'Space Group Number': 84, 'Strukturbericht Designation': 'B34', 'Wyckoff Positions': 'cejk', + 'aflow_prototype_id': 'AB_tP16_84_cej_k', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP16_84_cej_k.html', 'atom_labels': ['Pd', 'Pd', 'Pd', @@ -4592,9 +4432,7 @@ structure_types_by_spacegroup = { [3.2145e-10, 0.0, 3.3305e-10], [0.0, 0.0, 1.66525e-10], [0.0, 0.0, 4.99575e-10], - [3.0074347700000005e-10, - 1.6531016300000002e-10, - 0.0], + [3.0074347700000005e-10, 1.6531016300000002e-10, 0.0], [-3.0074347700000005e-10, -1.6531016300000002e-10, 0.0], @@ -4632,18 +4470,22 @@ structure_types_by_spacegroup = { [0.0, 6.429e-10, 0.0], [0.0, 0.0, 6.661e-10]], 'normalized_wyckoff': {'c': {'X_0': 1}, + 'e': {'X_0': 1}, + 'j': {'X_0': 2}, + 'k': {'X_1': 4}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'e': {'X_0': 1}, 'j': {'X_0': 2}, 'k': {'X_1': 4}}}], - 87: [{'aflow_prototype_id': 'AB4_tI10_87_a_h', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4_tI10_87_a_h.html', - 'Notes': '-', + 87: [{'Notes': '-', 'Pearsons Symbol': 'tI10', 'Prototype': 'MoNi4', 'Space Group': 'I4/m', 'Space Group Number': 87, 'Strukturbericht Designation': 'D1a', 'Wyckoff Positions': 'ah', + 'aflow_prototype_id': 'AB4_tI10_87_a_h', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4_tI10_87_a_h.html', 'atom_labels': ['Mo', 'Ni', 'Ni', 'Ni', 'Ni'], 'atom_positions': [[0.0, 0.0, 0.0], [1.144e-10, 2.288e-10, 0.0], @@ -4653,16 +4495,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.72e-10, 0.0, 0.0], [0.0, 5.72e-10, 0.0], [2.86e-10, 2.86e-10, 1.7820000000000002e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'h': {'X_0': 4}}}, - {'aflow_prototype_id': 'A4B5_tI18_87_h_ah', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B5_tI18_87_h_ah.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'h': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'h': {'X_0': 3}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI18', 'Prototype': 'Te4Ti5', 'Space Group': 'I4/m', 'Space Group Number': 87, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ah2', + 'aflow_prototype_id': 'A4B5_tI18_87_h_ah', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B5_tI18_87_h_ah.html', 'atom_labels': ['Ti', 'Te', 'Te', 'Te', 'Te', 'Ti', 'Ti', 'Ti', 'Ti'], 'atom_positions': [[0.0, 0.0, 0.0], [5.986596e-11, 2.8428708000000003e-10, 0.0], @@ -4676,16 +4519,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[-5.082e-10, 5.082e-10, 1.886e-10], [5.082e-10, -5.082e-10, 1.886e-10], [5.082e-10, 5.082e-10, -1.886e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'h': {'X_0': 4, 'X_1': 4}}}], - 92: [{'aflow_prototype_id': 'A2B_tP12_92_b_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tP12_92_b_a.html', - 'Notes': 'alpha cristobalite', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'h': {'X_0': 4, 'X_1': 4}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'h': {'X_0': 3, 'X_1': 3}}}], + 92: [{'Notes': 'alpha cristobalite', 'Pearsons Symbol': 'tP12', 'Prototype': 'O2Si', 'Space Group': 'P41212', 'Space Group Number': 92, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'A2B_tP12_92_b_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tP12_92_b_a.html', 'atom_labels': ['O', 'O', 'O', @@ -4712,9 +4556,7 @@ structure_types_by_spacegroup = { [3.6587617e-10, 1.9287686999999997e-10, 3.909556220000001e-10], - [3.7767383e-10, - 4.4072687e-10, - 4.703318780000001e-10], + [3.7767383e-10, 4.4072687e-10, 4.703318780000001e-10], [4.4072687e-10, 3.7767383e-10, 2.1869812200000002e-10], @@ -4731,16 +4573,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.957e-10, 0.0, 0.0], [0.0, 4.957e-10, 0.0], [0.0, 0.0, 6.8903e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 2}}}], - 96: [{'aflow_prototype_id': 'A2B_tP36_96_3b_ab', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tP36_96_3b_ab.html', - 'Notes': 'keatite', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_0': 2}}}], + 96: [{'Notes': 'keatite', 'Pearsons Symbol': 'tP36', 'Prototype': 'O2Si', 'Space Group': 'P43212', 'Space Group Number': 96, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ab4', + 'aflow_prototype_id': 'A2B_tP36_96_3b_ab', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tP36_96_3b_ab.html', 'atom_labels': ['O', 'O', 'O', @@ -4782,9 +4625,7 @@ structure_types_by_spacegroup = { 3.0170000000000005e-10], [9.85248e-11, 3.32148e-10, 5.172e-10], [2.746752e-10, 7.05348e-10, 1.293e-10], - [3.32148e-10, - 9.85248e-11, - 3.4480000000000004e-10], + [3.32148e-10, 9.85248e-11, 3.4480000000000004e-10], [4.1425200000000006e-10, 6.478752000000001e-10, 7.758e-10], @@ -4792,9 +4633,7 @@ structure_types_by_spacegroup = { [6.478752000000001e-10, 4.1425200000000006e-10, 8.620000000000001e-11], - [7.05348e-10, - 2.746752e-10, - 7.327000000000002e-10], + [7.05348e-10, 2.746752e-10, 7.327000000000002e-10], [8.732880000000002e-11, 9.18072e-11, 2.55152e-10], [9.18072e-11, 8.732880000000002e-11, 6.06848e-10], [2.8139280000000006e-10, @@ -4820,36 +4659,24 @@ structure_types_by_spacegroup = { 6.299616000000001e-10, 7.697660000000001e-10], [2.216808e-10, 2.567616e-10, 7.38734e-10], - [2.567616e-10, - 2.216808e-10, - 1.2326600000000002e-10], + [2.567616e-10, 2.216808e-10, 1.2326600000000002e-10], [4.896384e-10, 5.247192000000001e-10, 5.542660000000001e-10], - [5.247192000000001e-10, - 4.896384e-10, - 3.07734e-10], - [5.948808e-10, - 1.164384e-10, - 3.387660000000001e-10], + [5.247192000000001e-10, 4.896384e-10, 3.07734e-10], + [5.948808e-10, 1.164384e-10, 3.387660000000001e-10], [6.299616000000001e-10, 1.5151920000000001e-10, 9.223400000000001e-11], [6.7176e-11, 6.79224e-10, 6.465000000000001e-10], - [3.0602400000000003e-10, - 3.0602400000000003e-10, - 0.0], + [3.0602400000000003e-10, 3.0602400000000003e-10, 0.0], [4.4037600000000005e-10, 4.4037600000000005e-10, 4.3100000000000006e-10], [6.79224e-10, 6.7176e-11, 2.1550000000000003e-10], [8.9568e-11, 2.433264e-10, 6.48224e-10], - [1.298736e-10, - 4.627680000000001e-10, - 4.32724e-10], - [2.433264e-10, - 8.9568e-11, - 2.1377600000000003e-10], + [1.298736e-10, 4.627680000000001e-10, 4.32724e-10], + [2.433264e-10, 8.9568e-11, 2.1377600000000003e-10], [2.83632e-10, 6.165264e-10, 8.60276e-10], [4.627680000000001e-10, 1.298736e-10, @@ -4857,25 +4684,24 @@ structure_types_by_spacegroup = { [5.030736e-10, 6.568320000000001e-10, 6.447760000000001e-10], - [6.165264e-10, - 2.83632e-10, - 1.7240000000000003e-12], + [6.165264e-10, 2.83632e-10, 1.7240000000000003e-12], [6.568320000000001e-10, 5.030736e-10, 2.1722400000000003e-10]], 'lattice_vectors': [[7.464e-10, 0.0, 0.0], [0.0, 7.464e-10, 0.0], [0.0, 0.0, 8.62e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 6, 'X_1': 2}}}, - {'aflow_prototype_id': 'A_tP12_96_ab', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP12_96_ab.html', - 'Notes': 'st12', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 6, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_0': 6, 'X_1': 2}}}, + {'Notes': 'st12', 'Pearsons Symbol': 'tP12', 'Prototype': 'Si', 'Space Group': 'P43212', 'Space Group Number': 96, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'A_tP12_96_ab', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP12_96_ab.html', 'atom_labels': ['Si', 'Si', 'Si', @@ -4925,16 +4751,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.51889083e-10, 0.0, 0.0], [0.0, 5.51889083e-10, 0.0], [0.0, 0.0, 6.95380245e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_0': 2}}}], - 99: [{'aflow_prototype_id': 'A3BC_tP5_99_bc_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3BC_tP5_99_bc_a_b.html', - 'Notes': 'tetragonal PZT (x<0.52)', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_0': 2}}}], + 99: [{'Notes': 'tetragonal PZT (x<0.52)', 'Pearsons Symbol': 'tP5', 'Prototype': 'O3PbTi1-xZrx', 'Space Group': 'P4mm', 'Space Group Number': 99, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abc', + 'aflow_prototype_id': 'A3BC_tP5_99_bc_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3BC_tP5_99_bc_a_b.html', 'atom_labels': ['O', 'O', 'O', 'Pb', 'Zr'], 'atom_positions': [[2.023e-10, 2.023e-10, -4.2511638000000006e-11], [0.0, 2.023e-10, 1.5667628999999999e-10], @@ -4945,17 +4772,20 @@ structure_types_by_spacegroup = { [0.0, 4.046e-10, 0.0], [0.0, 0.0, 4.1394e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'b': {'X_0': 1, 'X_2': 1}, + 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_0': 1, 'X_2': 1}, 'c': {'X_0': 2}}}], - 113: [{'aflow_prototype_id': 'AB3_tP8_113_a_ce', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_tP8_113_a_ce.html', - 'Notes': '-', + 113: [{'Notes': '-', 'Pearsons Symbol': 'tP8', 'Prototype': 'BaS3', 'Space Group': 'P421m', 'Space Group Number': 113, 'Strukturbericht Designation': 'D017', 'Wyckoff Positions': 'ace', + 'aflow_prototype_id': 'AB3_tP8_113_a_ce', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_tP8_113_a_ce.html', 'atom_labels': ['Ba', 'Ba', 'S', 'S', 'S', 'S', 'S', 'S'], 'atom_positions': [[0.0, 0.0, 0.0], [3.4355e-10, 3.4355e-10, 0.0], @@ -4975,17 +4805,20 @@ structure_types_by_spacegroup = { [0.0, 6.871e-10, 0.0], [0.0, 0.0, 4.1681e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'c': {'X_0': 1}, + 'e': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 1}, 'e': {'X_0': 2}}}], - 121: [{'aflow_prototype_id': 'A2BC4D_tI16_121_d_a_i_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2BC4D_tI16_121_d_a_i_b.html', - 'Notes': 'stannite', + 121: [{'Notes': 'stannite', 'Pearsons Symbol': 'tI16', 'Prototype': 'Cu2FeS4Sn', 'Space Group': 'I42m', 'Space Group Number': 121, 'Strukturbericht Designation': 'H26', 'Wyckoff Positions': 'abdi', + 'aflow_prototype_id': 'A2BC4D_tI16_121_d_a_i_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2BC4D_tI16_121_d_a_i_b.html', 'atom_labels': ['Fe', 'Sn', 'Cu', 'Cu', 'S', 'S', 'S', 'S'], 'atom_positions': [[0.0, 0.0, 0.0], [2.7245000000000003e-10, @@ -5005,30 +4838,28 @@ structure_types_by_spacegroup = { 'normalized_wyckoff': {'a': {'X_2': 1}, 'b': {'X_3': 1}, 'd': {'X_1': 2}, - 'i': {'X_0': 4}}}], - 122: [{'aflow_prototype_id': 'ABC2_tI16_122_a_b_d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_tI16_122_a_b_d.html', - 'Notes': 'chalcopyrite', + 'i': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_2': 1}, + 'b': {'X_3': 1}, + 'd': {'X_0': 2}, + 'i': {'X_1': 2}}}], + 122: [{'Notes': 'chalcopyrite', 'Pearsons Symbol': 'tI16', 'Prototype': 'CuFeS2', 'Space Group': 'I42d', 'Space Group Number': 122, 'Strukturbericht Designation': 'E11', 'Wyckoff Positions': 'abd', + 'aflow_prototype_id': 'ABC2_tI16_122_a_b_d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_tI16_122_a_b_d.html', 'atom_labels': ['Cu', 'Cu', 'Fe', 'Fe', 'S', 'S', 'S', 'S'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 2.6432e-10, 2.60255e-10], [2.6432e-10, 2.6432e-10, 0.0], [2.6432e-10, 0.0, 2.60255e-10], - [1.3586050000000001e-10, - 1.3216e-10, - 1.301275e-10], - [-1.3586050000000001e-10, - -1.3216e-10, - 1.301275e-10], - [-1.3216e-10, - 1.3586050000000001e-10, - -1.301275e-10], + [1.3586050000000001e-10, 1.3216e-10, 1.301275e-10], + [-1.3586050000000001e-10, -1.3216e-10, 1.301275e-10], + [-1.3216e-10, 1.3586050000000001e-10, -1.301275e-10], [1.3216e-10, -1.3586050000000001e-10, -1.301275e-10]], @@ -5037,31 +4868,35 @@ structure_types_by_spacegroup = { [2.6432e-10, 2.6432e-10, 5.2051e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_2': 1}, - 'd': {'X_0': 2}}}], - 123: [{'aflow_prototype_id': 'AB_tP2_123_a_d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP2_123_a_d.html', - 'Notes': '-', + 'd': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, + 'b': {'X_1': 1}, + 'd': {'X_2': 1}}}], + 123: [{'Notes': '-', 'Pearsons Symbol': 'tP2', 'Prototype': 'AuCu', 'Space Group': 'P4/mmm', 'Space Group Number': 123, 'Strukturbericht Designation': 'L10', 'Wyckoff Positions': 'ad', + 'aflow_prototype_id': 'AB_tP2_123_a_d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP2_123_a_d.html', 'atom_labels': ['Au', 'Cu'], 'atom_positions': [[0.0, 0.0, 0.0], [1.9815e-10, 0.0, 1.8355e-10]], 'lattice_vectors': [[1.9815e-10, -1.9815e-10, 0.0], [1.9815e-10, 1.9815e-10, 0.0], [0.0, 0.0, 3.671e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'd': {'X_1': 1}}}, - {'aflow_prototype_id': 'ABC2_tP4_123_d_a_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_tP4_123_d_a_f.html', - 'Notes': 'prototype for high-Tc cuprates', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'd': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'd': {'X_1': 1}}}, + {'Notes': 'prototype for high-Tc cuprates', 'Pearsons Symbol': 'tP4', 'Prototype': 'CaCuO2', 'Space Group': 'P4/mmm', 'Space Group Number': 123, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'adf', + 'aflow_prototype_id': 'ABC2_tP4_123_d_a_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_tP4_123_d_a_f.html', 'atom_labels': ['Ca', 'Cu', 'O', 'O'], 'atom_positions': [[1.9305500000000004e-10, 1.9305500000000004e-10, @@ -5074,16 +4909,19 @@ structure_types_by_spacegroup = { [0.0, 0.0, 3.1995e-10]], 'normalized_wyckoff': {'b': {'X_1': 1}, 'c': {'X_2': 1}, - 'e': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB5C_tP7_123_b_ci_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB5C_tP7_123_b_ci_a.html', - 'Notes': '-', + 'e': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'd': {'X_2': 1}, + 'f': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'tP7', 'Prototype': 'CoGa5Ho', 'Space Group': 'P4/mmm', 'Space Group Number': 123, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abci', + 'aflow_prototype_id': 'AB5C_tP7_123_b_ci_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB5C_tP7_123_b_ci_a.html', 'atom_labels': ['Co', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ho'], 'atom_positions': [[0.0, 0.0, 3.3975e-10], [2.1035e-10, 2.1035e-10, 0.0], @@ -5096,18 +4934,22 @@ structure_types_by_spacegroup = { [0.0, 4.207e-10, 0.0], [0.0, 0.0, 6.795e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'b': {'X_2': 1}, + 'c': {'X_0': 1}, + 'i': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_2': 1}, 'c': {'X_0': 1}, 'i': {'X_0': 4}}}, - {'aflow_prototype_id': 'AB3_tP4_123_a_ce', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_tP4_123_a_ce.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'tP4', 'Prototype': 'CuTi3', 'Space Group': 'P4/mmm', 'Space Group Number': 123, 'Strukturbericht Designation': 'L60', 'Wyckoff Positions': 'ace', + 'aflow_prototype_id': 'AB3_tP4_123_a_ce', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_tP4_123_a_ce.html', 'atom_labels': ['Cu', 'Ti', 'Ti', 'Ti'], 'atom_positions': [[0.0, 0.0, 0.0], [2.0790000000000003e-10, @@ -5119,43 +4961,29 @@ structure_types_by_spacegroup = { [0.0, 4.1580000000000005e-10, 0.0], [0.0, 0.0, 3.594e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'c': {'X_0': 1}, + 'e': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 1}, 'e': {'X_0': 2}}}], - 127: [{'aflow_prototype_id': 'A2B3_tP10_127_g_ah', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3_tP10_127_g_ah.html', - 'Notes': '-', + 127: [{'Notes': '-', 'Pearsons Symbol': 'tP10', 'Prototype': 'Si2U3', 'Space Group': 'P4/mbm', 'Space Group Number': 127, 'Strukturbericht Designation': 'D5a', 'Wyckoff Positions': 'agh', - 'atom_labels': ['U', - 'U', - 'U', - 'U', - 'U', - 'U', - 'Si', - 'Si', - 'Si', - 'Si'], + 'aflow_prototype_id': 'A2B3_tP10_127_g_ah', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3_tP10_127_g_ah.html', + 'atom_labels': ['U', 'U', 'U', 'U', 'U', 'U', 'Si', 'Si', 'Si', 'Si'], 'atom_positions': [[0.0, 0.0, 0.0], [3.6649500000000004e-10, 3.6649500000000004e-10, 0.0], - [1.3267119000000002e-10, - 4.9916619e-10, - 1.9502e-10], - [-1.3267119000000002e-10, - 2.3382381e-10, - 1.9502e-10], - [4.9916619e-10, - -1.3267119000000002e-10, - 1.9502e-10], - [2.3382381e-10, - 1.3267119000000002e-10, - 1.9502e-10], + [1.3267119000000002e-10, 4.9916619e-10, 1.9502e-10], + [-1.3267119000000002e-10, 2.3382381e-10, 1.9502e-10], + [4.9916619e-10, -1.3267119000000002e-10, 1.9502e-10], + [2.3382381e-10, 1.3267119000000002e-10, 1.9502e-10], [2.8513311e-10, 6.5162811e-10, 0.0], [-2.8513311e-10, 8.136189000000001e-11, 0.0], [6.5162811e-10, -2.8513311e-10, 0.0], @@ -5165,16 +4993,19 @@ structure_types_by_spacegroup = { [0.0, 0.0, 3.9004e-10]], 'normalized_wyckoff': {'b': {'X_0': 1}, 'g': {'X_0': 2}, - 'h': {'X_1': 2}}}], - 129: [{'aflow_prototype_id': 'ABCD_tP8_129_c_b_a_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABCD_tP8_129_c_b_a_c.html', - 'Notes': '-', + 'h': {'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, + 'g': {'X_1': 2}, + 'h': {'X_0': 2}}}], + 129: [{'Notes': '-', 'Pearsons Symbol': 'tP8', 'Prototype': 'AsCuSiZr', 'Space Group': 'P4/nmm', 'Space Group Number': 129, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abc2', + 'aflow_prototype_id': 'ABCD_tP8_129_c_b_a_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABCD_tP8_129_c_b_a_c.html', 'atom_labels': ['As', 'As', 'Cu', 'Cu', 'Si', 'Si', 'Zr', 'Zr'], 'atom_positions': [[9.184e-11, 9.184e-11, 6.501716160000001e-10], [2.7552e-10, 2.7552e-10, 3.06948384e-10], @@ -5186,16 +5017,19 @@ structure_types_by_spacegroup = { [2.7552e-10, 2.7552e-10, 7.42150848e-10]], 'lattice_vectors': [[3.6736e-10, 0.0, 0.0], [0.0, 3.6736e-10, 0.0], - [0.0, 0.0, 9.5712e-10]]}, - {'aflow_prototype_id': 'ABC_tP6_129_c_a_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_tP6_129_c_a_c.html', - 'Notes': 'matlockite', + [0.0, 0.0, 9.5712e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, + 'b': {'X_1': 1}, + 'c': {'X_2': 1, 'X_3': 1}}}, + {'Notes': 'matlockite', 'Pearsons Symbol': 'tP6', 'Prototype': 'ClFPb', 'Space Group': 'P4/nmm', 'Space Group Number': 129, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ac2', + 'aflow_prototype_id': 'ABC_tP6_129_c_a_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_tP6_129_c_a_c.html', 'atom_labels': ['Cl', 'Cl', 'F', 'F', 'Pb', 'Pb'], 'atom_positions': [[1.0275e-10, 1.0275e-10, 4.707726199999999e-10], [3.0824999999999994e-10, @@ -5209,16 +5043,17 @@ structure_types_by_spacegroup = { 5.754773199999999e-10]], 'lattice_vectors': [[4.11e-10, 0.0, 0.0], [0.0, 4.11e-10, 0.0], - [0.0, 0.0, 7.246e-10]]}, - {'aflow_prototype_id': 'A2B_tP6_129_ac_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tP6_129_ac_c.html', - 'Notes': '-', + [0.0, 0.0, 7.246e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_1': 1, 'X_2': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'tP6', 'Prototype': 'Cu2Sb', 'Space Group': 'I4/nmm', 'Space Group Number': 129, 'Strukturbericht Designation': 'C38', 'Wyckoff Positions': 'ac2', + 'aflow_prototype_id': 'A2B_tP6_129_ac_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tP6_129_ac_c.html', 'atom_labels': ['Cu', 'Cu', 'Cu', 'Cu', 'Sb', 'Sb'], 'atom_positions': [[2.994e-10, 9.980000000000001e-11, 0.0], [9.980000000000001e-11, 2.994e-10, 0.0], @@ -5232,16 +5067,17 @@ structure_types_by_spacegroup = { [2.994e-10, 2.994e-10, 1.8273e-10]], 'lattice_vectors': [[3.9920000000000003e-10, 0.0, 0.0], [0.0, 3.9920000000000003e-10, 0.0], - [0.0, 0.0, 6.091e-10]]}, - {'aflow_prototype_id': 'AB_tP4_129_a_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP4_129_a_c.html', - 'Notes': '-', + [0.0, 0.0, 6.091e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'tP4', 'Prototype': 'CuTi (gamma)', 'Space Group': 'P4/nmm', 'Space Group Number': 129, 'Strukturbericht Designation': 'B11', 'Wyckoff Positions': 'c2', + 'aflow_prototype_id': 'AB_tP4_129_a_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP4_129_a_c.html', 'atom_labels': ['Cu', 'Cu', 'Ti', 'Ti'], 'atom_positions': [[-7.77e-11, 7.77e-11, 5.887e-11], [7.77e-11, -7.77e-11, -5.887e-11], @@ -5249,16 +5085,17 @@ structure_types_by_spacegroup = { [7.77e-11, -7.77e-11, -3.8265e-10]], 'lattice_vectors': [[3.108e-10, 0.0, 0.0], [0.0, 3.108e-10, 0.0], - [0.0, 0.0, 5.886999999999999e-10]]}, - {'aflow_prototype_id': 'A_tP4_129_ac', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP4_129_ac.html', - 'Notes': '-', + [0.0, 0.0, 5.886999999999999e-10]], + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'tP4', 'Prototype': 'Np (beta)', 'Space Group': 'P4/nmm', 'Space Group Number': 129, 'Strukturbericht Designation': 'Ad', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'A_tP4_129_ac', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP4_129_ac.html', 'atom_labels': ['Np', 'Np', 'Np', 'Np'], 'atom_positions': [[1.2242500000000002e-10, 3.67275e-10, 0.0], [3.67275e-10, 1.2242500000000002e-10, 0.0], @@ -5268,16 +5105,17 @@ structure_types_by_spacegroup = { [3.67275e-10, 3.67275e-10, -1.2705e-10]], 'lattice_vectors': [[4.897000000000001e-10, 0.0, 0.0], [0.0, 4.897000000000001e-10, 0.0], - [0.0, 0.0, 3.388e-10]]}, - {'aflow_prototype_id': 'AB_tP4_129_a_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP4_129_a_c.html', - 'Notes': '-', + [0.0, 0.0, 3.388e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'tP4', 'Prototype': 'OPb', 'Space Group': 'P4/nmm', 'Space Group Number': 129, 'Strukturbericht Designation': 'B10', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'AB_tP4_129_a_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP4_129_a_c.html', 'atom_labels': ['O', 'O', 'Pb', 'Pb'], 'atom_positions': [[9.9995e-11, 2.99985e-10, 0.0], [2.99985e-10, 9.9995e-11, 0.0], @@ -5285,16 +5123,17 @@ structure_types_by_spacegroup = { [2.99985e-10, 2.99985e-10, -1.186317e-10]], 'lattice_vectors': [[3.9998e-10, 0.0, 0.0], [0.0, 3.9998e-10, 0.0], - [0.0, 0.0, 5.065400000000001e-10]]}], - 131: [{'aflow_prototype_id': 'AB_tP4_131_c_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP4_131_c_e.html', - 'Notes': '-', + [0.0, 0.0, 5.065400000000001e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_1': 1}}}], + 131: [{'Notes': '-', 'Pearsons Symbol': 'tP4', 'Prototype': 'PtS', 'Space Group': 'P42/mmc', 'Space Group Number': 131, 'Strukturbericht Designation': 'B17', 'Wyckoff Positions': 'ce', + 'aflow_prototype_id': 'AB_tP4_131_c_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP4_131_c_e.html', 'atom_labels': ['Pt', 'Pt', 'S', 'S'], 'atom_positions': [[0.0, 1.73505e-10, 0.0], [1.73505e-10, 0.0, 3.0546000000000005e-10], @@ -5303,16 +5142,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[3.4701e-10, 0.0, 0.0], [0.0, 3.4701e-10, 0.0], [0.0, 0.0, 6.109200000000001e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}, 'e': {'X_1': 1}}}], - 134: [{'aflow_prototype_id': 'A_tP50_134_b2m2n', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP50_134_b2m2n.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}, 'e': {'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'e': {'X_1': 1}}}], + 134: [{'Notes': '-', 'Pearsons Symbol': 'tP50', 'Prototype': 'B', 'Space Group': 'P42/nnm', 'Space Group Number': 134, 'Strukturbericht Designation': 'Ag', 'Wyckoff Positions': 'bm2n2', + 'aflow_prototype_id': 'A_tP50_134_b2m2n', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP50_134_b2m2n.html', 'atom_labels': ['B', 'B', 'B', @@ -5369,23 +5209,15 @@ structure_types_by_spacegroup = { [2.1890000000000001e-10, -2.1890000000000001e-10, -1.2695e-10], - [4.20288e-12, - -4.335971200000001e-10, - 1.696052e-10], + [4.20288e-12, -4.335971200000001e-10, 1.696052e-10], [4.335971200000001e-10, -4.335971200000001e-10, 8.42948e-11], - [4.335971200000001e-10, - -4.20288e-12, - 1.696052e-10], + [4.335971200000001e-10, -4.20288e-12, 1.696052e-10], [4.20288e-12, -4.20288e-12, 8.42948e-11], - [-4.335971200000001e-10, - 4.20288e-12, - -1.696052e-10], + [-4.335971200000001e-10, 4.20288e-12, -1.696052e-10], [-4.20288e-12, 4.20288e-12, -8.42948e-11], - [-4.20288e-12, - 4.335971200000001e-10, - -1.696052e-10], + [-4.20288e-12, 4.335971200000001e-10, -1.696052e-10], [-4.335971200000001e-10, 4.335971200000001e-10, -8.42948e-11], @@ -5397,9 +5229,7 @@ structure_types_by_spacegroup = { [-1.120768e-10, 1.120768e-10, -3.2118350000000005e-10], - [3.257232e-10, - 7.635232000000001e-10, - -6.72835e-11], + [3.257232e-10, 7.635232000000001e-10, -6.72835e-11], [1.120768e-10, 7.635232000000001e-10, -1.8661650000000002e-10], @@ -5426,65 +5256,54 @@ structure_types_by_spacegroup = { [4.1757364e-10, 7.280614e-10, 8.22636e-11], [2.022636e-11, 7.280614e-10, 1.716364e-10], [1.475386e-10, 8.5537364e-10, 1.716364e-10], - [2.9026139999999997e-10, - 8.5537364e-10, - 8.22636e-11], + [2.9026139999999997e-10, 8.5537364e-10, 8.22636e-11], [2.022636e-11, 5.853386e-10, 8.22636e-11], [4.1757364e-10, 5.853386e-10, 1.716364e-10], [2.9026139999999997e-10, 4.5802636000000004e-10, 1.716364e-10], - [1.475386e-10, - 4.5802636000000004e-10, - 8.22636e-11], - [6.602024e-11, - 2.9586524000000003e-10, - 7.59161e-11], + [1.475386e-10, 4.5802636000000004e-10, 8.22636e-11], + [6.602024e-11, 2.9586524000000003e-10, 7.59161e-11], [-5.038202400000001e-10, 2.9586524000000003e-10, -3.298161e-10], [-2.9586524000000003e-10, 5.038202400000001e-10, -3.298161e-10], - [-1.4193476e-10, - 5.038202400000001e-10, - 7.59161e-11], - [-5.038202400000001e-10, - 1.4193476e-10, - 7.59161e-11], + [-1.4193476e-10, 5.038202400000001e-10, 7.59161e-11], + [-5.038202400000001e-10, 1.4193476e-10, 7.59161e-11], [6.602024e-11, 1.4193476e-10, -3.298161e-10], [-1.4193476e-10, -6.602024e-11, -3.298161e-10], [-2.9586524000000003e-10, -6.602024e-11, 7.59161e-11], - [5.038202400000001e-10, - 7.3366524e-10, - -7.59161e-11], + [5.038202400000001e-10, 7.3366524e-10, -7.59161e-11], [-6.602024e-11, 7.3366524e-10, 3.298161e-10], [1.4193476e-10, 9.4162024e-10, 3.298161e-10], [2.9586524000000003e-10, 9.4162024e-10, -7.59161e-11], [-6.602024e-11, 5.7973476e-10, -7.59161e-11], - [5.038202400000001e-10, - 5.7973476e-10, - 3.298161e-10], + [5.038202400000001e-10, 5.7973476e-10, 3.298161e-10], [2.9586524000000003e-10, 3.7177976e-10, 3.298161e-10], [1.4193476e-10, 3.7177976e-10, -7.59161e-11]], 'lattice_vectors': [[8.756000000000001e-10, 0.0, 0.0], [0.0, 8.756000000000001e-10, 0.0], - [0.0, 0.0, 5.078e-10]]}], - 136: [{'aflow_prototype_id': 'AB_tP8_136_g_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP8_136_g_f.html', - 'Notes': '-', + [0.0, 0.0, 5.078e-10]], + 'normalized_wysytax': {'a': {'X_0': 1}, + 'm': {'X_0': 8}, + 'n': {'X_0': 16}}}], + 136: [{'Notes': '-', 'Pearsons Symbol': 'tP8', 'Prototype': 'BeO (beta)', 'Space Group': 'P42/mnm', 'Space Group Number': 136, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'fg', + 'aflow_prototype_id': 'AB_tP8_136_g_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tP8_136_g_f.html', 'atom_labels': ['Be', 'Be', 'Be', 'Be', 'O', 'O', 'O', 'O'], 'atom_positions': [[7.79e-11, 7.79e-11, 1.37e-10], [1.596e-10, 3.1539999999999997e-10, 0.0], @@ -5497,16 +5316,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.75e-10, 0.0, 0.0], [0.0, 4.75e-10, 0.0], [0.0, 0.0, 2.74e-10]], - 'normalized_wyckoff': {'f': {'X_0': 1}, 'g': {'X_1': 1}}}, - {'aflow_prototype_id': 'sigma_tP30_136_bf2ij', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/sigma_tP30_136_bf2ij.html', - 'Notes': '-', + 'normalized_wyckoff': {'f': {'X_0': 1}, 'g': {'X_1': 1}}, + 'normalized_wysytax': {'f': {'X_0': 1}, 'g': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'tP30', 'Prototype': 'CrFe (sigma)', 'Space Group': 'P42/mnm', 'Space Group Number': 136, 'Strukturbericht Designation': 'D8b', 'Wyckoff Positions': 'afi3', + 'aflow_prototype_id': 'sigma_tP30_136_bf2ij', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/sigma_tP30_136_bf2ij.html', 'atom_labels': ['Pd', 'Pd', 'Rh', @@ -5593,62 +5413,57 @@ structure_types_by_spacegroup = { [-1.6068749200000002e-10, -1.6068749200000002e-10, 1.14875756e-10], - [-2.79142508e-10, - 2.79142508e-10, - -1.13034244e-10], - [2.79142508e-10, - -2.79142508e-10, - -1.13034244e-10], + [-2.79142508e-10, 2.79142508e-10, -1.13034244e-10], + [2.79142508e-10, -2.79142508e-10, -1.13034244e-10], [1.6068749200000002e-10, 1.6068749200000002e-10, -1.14875756e-10], [-1.6068749200000002e-10, -1.6068749200000002e-10, -1.14875756e-10], - [-2.79142508e-10, - 2.79142508e-10, - 1.13034244e-10], - [2.79142508e-10, - -2.79142508e-10, - 1.13034244e-10]], + [-2.79142508e-10, 2.79142508e-10, 1.13034244e-10], + [2.79142508e-10, -2.79142508e-10, 1.13034244e-10]], 'lattice_vectors': [[8.7966e-10, 0.0, 0.0], [0.0, 8.7966e-10, 0.0], [0.0, 0.0, 4.5582000000000003e-10]], 'normalized_wyckoff': {'a': {'X_4': 1}, + 'f': {'X_3': 2}, + 'i': {'X_0': 4, 'X_1': 4}, + 'j': {'X_2': 4}}, + 'normalized_wysytax': {'a': {'X_4': 1}, 'f': {'X_3': 2}, 'i': {'X_0': 4, 'X_1': 4}, 'j': {'X_2': 4}}}, - {'aflow_prototype_id': 'A_tP4_136_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP4_136_f.html', - 'Notes': 'gamma N2', + {'Notes': 'gamma N2', 'Pearsons Symbol': 'tP4', 'Prototype': 'N (gamma)', 'Space Group': 'P42/mnm', 'Space Group Number': 136, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'f', + 'aflow_prototype_id': 'A_tP4_136_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP4_136_f.html', 'atom_labels': ['N', 'N', 'N', 'N'], 'atom_positions': [[3.87786e-11, 3.87786e-11, 0.0], [-3.87786e-11, -3.87786e-11, 0.0], - [1.590714e-10, - 2.366286e-10, - 2.5545000000000003e-10], + [1.590714e-10, 2.366286e-10, 2.5545000000000003e-10], [2.366286e-10, 1.590714e-10, 2.5545000000000003e-10]], 'lattice_vectors': [[3.957e-10, 0.0, 0.0], [0.0, 3.957e-10, 0.0], [0.0, 0.0, 5.109000000000001e-10]], - 'normalized_wyckoff': {'f': {'X_0': 1}}}, - {'aflow_prototype_id': 'A2B_tP6_136_f_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tP6_136_f_a.html', - 'Notes': 'rutile', + 'normalized_wyckoff': {'f': {'X_0': 1}}, + 'normalized_wysytax': {'f': {'X_0': 1}}}, + {'Notes': 'rutile', 'Pearsons Symbol': 'tP6', 'Prototype': 'O2Ti', 'Space Group': 'P42/mnm', 'Space Group Number': 136, 'Strukturbericht Designation': 'C4', 'Wyckoff Positions': 'af', + 'aflow_prototype_id': 'A2B_tP6_136_f_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tP6_136_f_a.html', 'atom_labels': ['O', 'O', 'O', 'O', 'Ti', 'Ti'], 'atom_positions': [[8.95662688e-11, 3.696537312e-10, @@ -5667,16 +5482,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.5922e-10, 0.0, 0.0], [0.0, 4.5922e-10, 0.0], [0.0, 0.0, 2.9574e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'f': {'X_0': 2}}}, - {'aflow_prototype_id': 'A_tP30_136_bf2ij', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP30_136_bf2ij.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'f': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'f': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'tP30', 'Prototype': 'U (beta)', 'Space Group': 'P42/mnm', 'Space Group Number': 136, 'Strukturbericht Designation': 'Ab', 'Wyckoff Positions': 'bfi2j', + 'aflow_prototype_id': 'A_tP30_136_bf2ij', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tP30_136_bf2ij.html', 'atom_labels': ['U', 'U', 'U', @@ -5725,14 +5541,10 @@ structure_types_by_spacegroup = { [-6.035799e-10, -2.528365e-10, 0.0], [2.528365e-10, 6.035799e-10, 0.0], [-2.528365e-10, -6.035799e-10, 0.0], - [1.1415299e-09, - 2.8511350000000004e-10, - 2.828e-10], + [1.1415299e-09, 2.8511350000000004e-10, 2.828e-10], [-6.56299e-11, 7.907865e-10, 2.828e-10], [7.907865e-10, -6.56299e-11, 2.828e-10], - [2.8511350000000004e-10, - 1.1415299e-09, - 2.828e-10], + [2.8511350000000004e-10, 1.1415299e-09, 2.828e-10], [3.948553e-10, 4.08842e-11, 0.0], [-3.948553e-10, -4.08842e-11, 0.0], [4.08842e-11, 3.948553e-10, 0.0], @@ -5745,18 +5557,22 @@ structure_types_by_spacegroup = { [0.0, 1.0759e-09, 0.0], [0.0, 0.0, 5.656e-10]], 'normalized_wyckoff': {'b': {'X_0': 1}, + 'f': {'X_0': 2}, + 'i': {'X_0': 8}, + 'j': {'X_0': 4}}, + 'normalized_wysytax': {'b': {'X_0': 1}, 'f': {'X_0': 2}, 'i': {'X_0': 8}, 'j': {'X_0': 4}}}], - 139: [{'aflow_prototype_id': 'A4B_tI10_139_de_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B_tI10_139_de_a.html', - 'Notes': '-', + 139: [{'Notes': '-', 'Pearsons Symbol': 'tI10', 'Prototype': 'Al4Ba', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': 'D13', 'Wyckoff Positions': 'ade', + 'aflow_prototype_id': 'A4B_tI10_139_de_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B_tI10_139_de_a.html', 'atom_labels': ['Ba', 'Al', 'Al', 'Al', 'Al'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 2.270991e-10, 2.78177e-10], @@ -5767,17 +5583,20 @@ structure_types_by_spacegroup = { [0.0, 4.541982e-10, 0.0], [2.270991e-10, 2.270991e-10, 5.56354e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'd': {'X_0': 2}, + 'e': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_0': 2}, 'e': {'X_0': 2}}}, - {'aflow_prototype_id': 'A3B_tI8_139_bd_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_tI8_139_bd_a.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'tI8', 'Prototype': 'Al3Ti', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': 'D022', 'Wyckoff Positions': 'abd', + 'aflow_prototype_id': 'A3B_tI8_139_bd_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_tI8_139_bd_a.html', 'atom_labels': ['Ti', 'Al', 'Al', 'Al'], 'atom_positions': [[0.0, 0.0, 0.0], [1.924e-10, 1.924e-10, 0.0], @@ -5787,26 +5606,25 @@ structure_types_by_spacegroup = { [0.0, 3.848e-10, 0.0], [1.924e-10, 1.924e-10, 4.298e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'b': {'X_0': 1}, + 'd': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_0': 1}, 'd': {'X_0': 2}}}, - {'aflow_prototype_id': 'A3B_tI16_139_cde_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_tI16_139_cde_e.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'tI16', 'Prototype': 'Al3Zr', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': 'D023', 'Wyckoff Positions': 'cde2', + 'aflow_prototype_id': 'A3B_tI16_139_cde_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_tI16_139_cde_e.html', 'atom_labels': ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Zr', 'Zr'], 'atom_positions': [[1.99965e-10, 0.0, 0.0], [0.0, 1.99965e-10, 0.0], - [1.99965e-10, - -1.2924697071141057e-26, - 4.32075e-10], - [-1.2924697071141057e-26, - 1.99965e-10, - 4.32075e-10], + [1.99965e-10, -1.2924697071141057e-26, 4.32075e-10], + [-1.2924697071141057e-26, 1.99965e-10, 4.32075e-10], [0.0, 0.0, 6.48077934e-10], [0.0, 0.0, 1.0802220659999998e-09], [0.0, 0.0, 2.0542573799999996e-10], @@ -5815,17 +5633,20 @@ structure_types_by_spacegroup = { [1.99965e-10, -1.99965e-10, 8.6415e-10], [1.99965e-10, 1.99965e-10, -8.6415e-10]], 'normalized_wyckoff': {'c': {'X_0': 1}, + 'd': {'X_0': 1}, + 'e': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'd': {'X_0': 1}, 'e': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'AB2C4_tI14_139_a_e_ce', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2C4_tI14_139_a_e_ce.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'tI14', 'Prototype': '(Ba,La)2CuO4', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ace2', + 'aflow_prototype_id': 'AB2C4_tI14_139_a_e_ce', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2C4_tI14_139_a_e_ce.html', 'atom_labels': ['Cu', 'La', 'La', 'O', 'O', 'O', 'O'], 'atom_positions': [[0.0, 0.0, 0.0], [1.89085e-10, 1.89085e-10, 1.844881475e-10], @@ -5842,17 +5663,20 @@ structure_types_by_spacegroup = { [0.0, 3.7817e-10, 0.0], [1.89085e-10, 1.89085e-10, 6.62435e-10]], 'normalized_wyckoff': {'a': {'X_2': 1}, + 'c': {'X_0': 2}, + 'e': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_2': 1}, 'c': {'X_0': 2}, 'e': {'X_0': 2, 'X_1': 2}}}, - {'aflow_prototype_id': 'A_tI8_139_h', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI8_139_h.html', - 'Notes': '4-member ring', + {'Notes': '4-member ring', 'Pearsons Symbol': 'tI8', 'Prototype': 'C (4-ring)', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'h', + 'aflow_prototype_id': 'A_tI8_139_h', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI8_139_h.html', 'atom_labels': ['C', 'C', 'C', 'C'], 'atom_positions': [[7.8116071e-11, 7.8116071e-11, 0.0], [-7.8116071e-11, 7.8116071e-11, 0.0], @@ -5861,16 +5685,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.33184e-10, 0.0, 0.0], [0.0, 4.33184e-10, 0.0], [2.16592e-10, 2.16592e-10, 1.24346e-10]], - 'normalized_wyckoff': {'h': {'X_0': 1}}}, - {'aflow_prototype_id': 'A2B_tI6_139_d_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tI6_139_d_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'h': {'X_0': 1}}, + 'normalized_wysytax': {'h': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI6', 'Prototype': 'H2Th', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': "L'2", 'Wyckoff Positions': 'ad', + 'aflow_prototype_id': 'A2B_tI6_139_d_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tI6_139_d_a.html', 'atom_labels': ['Th', 'H', 'H'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 2.05e-10, 1.2575e-10], @@ -5878,16 +5703,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.1e-10, 0.0, 0.0], [0.0, 4.1e-10, 0.0], [2.05e-10, 2.05e-10, 2.515e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 2}}}, - {'aflow_prototype_id': 'A_tI2_139_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI2_139_a.html', - 'Notes': 'fct', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_0': 2}}}, + {'Notes': 'fct', 'Pearsons Symbol': 'tI2', 'Prototype': 'In', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': 'A6', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_tI2_139_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI2_139_a.html', 'atom_labels': ['In'], 'atom_positions': [[0.0, 0.0, 0.0]], 'lattice_vectors': [[3.2512769800000005e-10, 0.0, 0.0], @@ -5895,16 +5721,17 @@ structure_types_by_spacegroup = { [1.6256384900000002e-10, 1.6256384900000002e-10, 2.4735000000000003e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}, - {'aflow_prototype_id': 'A12B_tI26_139_fij_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A12B_tI26_139_fij_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI26', 'Prototype': 'Mn12Th', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': 'D2b', 'Wyckoff Positions': 'afij', + 'aflow_prototype_id': 'A12B_tI26_139_fij_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A12B_tI26_139_fij_a.html', 'atom_labels': ['Mn', 'Mn', 'Mn', @@ -5949,16 +5776,20 @@ structure_types_by_spacegroup = { 'normalized_wyckoff': {'a': {'X_1': 1}, 'f': {'X_0': 4}, 'i': {'X_0': 4}, + 'j': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'f': {'X_0': 1}, + 'i': {'X_0': 4}, 'j': {'X_0': 4}}}, - {'aflow_prototype_id': 'AB2_tI6_139_a_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_tI6_139_a_e.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'tI6', 'Prototype': 'MoSi2', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': 'C11b', 'Wyckoff Positions': 'ae', + 'aflow_prototype_id': 'AB2_tI6_139_a_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_tI6_139_a_e.html', 'atom_labels': ['Mo', 'Si', 'Si'], 'atom_positions': [[0.0, 0.0, 0.0], [1.6014999800000002e-10, @@ -5970,25 +5801,18 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[3.203e-10, 0.0, 0.0], [0.0, 3.203e-10, 0.0], [1.6015e-10, 1.6015e-10, 3.9275e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'e': {'X_0': 2}}}, - {'aflow_prototype_id': 'A4B5_tI18_139_i_ah', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B5_tI18_139_i_ah.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'e': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'e': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI18', 'Prototype': 'NbNi8', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ahi', - 'atom_labels': ['Nb', - 'Ni', - 'Ni', - 'Ni', - 'Ni', - 'Ni', - 'Ni', - 'Ni', - 'Ni'], + 'aflow_prototype_id': 'A4B5_tI18_139_i_ah', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B5_tI18_139_i_ah.html', + 'atom_labels': ['Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'], 'atom_positions': [[0.0, 0.0, 0.0], [2.48901587e-10, 2.48901587e-10, 0.0], [-2.48901587e-10, -2.48901587e-10, 0.0], @@ -6003,31 +5827,35 @@ structure_types_by_spacegroup = { [3.7335238e-10, 3.7335238e-10, -1.76e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'h': {'X_0': 4}, + 'i': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'h': {'X_0': 2}, 'i': {'X_0': 4}}}, - {'aflow_prototype_id': 'A_tI2_139_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI2_139_a.html', - 'Notes': 'bct', + {'Notes': 'bct', 'Pearsons Symbol': 'tI2', 'Prototype': 'Pa (alpha)', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': 'Aa', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_tI2_139_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI2_139_a.html', 'atom_labels': ['Pa'], 'atom_positions': [[0.0, 0.0, 0.0]], 'lattice_vectors': [[3.925e-10, 0.0, 0.0], [0.0, 3.925e-10, 0.0], [1.9625e-10, 1.9625e-10, 1.619e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_tI4_139_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI4_139_e.html', - 'Notes': 'bct5', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}, + {'Notes': 'bct5', 'Pearsons Symbol': 'tI4', 'Prototype': 'Si', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'e', + 'aflow_prototype_id': 'A_tI4_139_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI4_139_e.html', 'atom_labels': ['Si', 'Si'], 'atom_positions': [[0.0, 0.0, 1.1773409702407442e-10], [0.0, 0.0, 5.327305274183256e-10]], @@ -6040,16 +5868,17 @@ structure_types_by_spacegroup = { [1.674581275665e-10, 1.674581275665e-10, -3.252323122212e-10]], - 'normalized_wyckoff': {'e': {'X_0': 1}}}, - {'aflow_prototype_id': 'A4B5_tI18_139_i_ah', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B5_tI18_139_i_ah.html', - 'Notes': '-', + 'normalized_wyckoff': {'e': {'X_0': 1}}, + 'normalized_wysytax': {'e': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI18', 'Prototype': 'V4Zn5', 'Space Group': 'I4/mmm', 'Space Group Number': 139, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ahi', + 'aflow_prototype_id': 'A4B5_tI18_139_i_ah', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B5_tI18_139_i_ah.html', 'atom_labels': ['Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'V', 'V', 'V', 'V'], 'atom_positions': [[0.0, 0.0, 0.0], [2.9224800000000003e-10, @@ -6073,16 +5902,19 @@ structure_types_by_spacegroup = { [4.455e-10, 4.455e-10, 1.6120000000000002e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, 'h': {'X_0': 4}, - 'i': {'X_1': 4}}}], - 140: [{'aflow_prototype_id': 'A2B_tI12_140_h_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tI12_140_h_a.html', - 'Notes': '-', + 'i': {'X_1': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'h': {'X_1': 2}, + 'i': {'X_0': 4}}}], + 140: [{'Notes': '-', 'Pearsons Symbol': 'tI12', 'Prototype': 'Al2Cu', 'Space Group': 'I4/mcm', 'Space Group Number': 140, 'Strukturbericht Designation': 'C16', 'Wyckoff Positions': 'ah', + 'aflow_prototype_id': 'A2B_tI12_140_h_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tI12_140_h_a.html', 'atom_labels': ['Al', 'Al', 'Al', 'Al', 'Cu', 'Cu'], 'atom_positions': [[9.5432e-11, 3.9743199999999996e-10, 0.0], [2.0656800000000003e-10, 9.5432e-11, 0.0], @@ -6093,16 +5925,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[6.04e-10, 0.0, 0.0], [0.0, 6.04e-10, 0.0], [3.02e-10, 3.02e-10, 2.43e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'h': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB3_tI16_140_b_ah', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_tI16_140_b_ah.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'h': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 2}, 'h': {'X_0': 3}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI16', 'Prototype': 'Ir3Si', 'Space Group': 'I4/mcm', 'Space Group Number': 140, 'Strukturbericht Designation': "D0'c", 'Wyckoff Positions': 'abh', + 'aflow_prototype_id': 'AB3_tI16_140_b_ah', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_tI16_140_b_ah.html', 'atom_labels': ['Si', 'Si', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir'], 'atom_positions': [[0.0, 0.0, 1.9885e-10], [0.0, 0.0, -1.9885e-10], @@ -6117,16 +5950,19 @@ structure_types_by_spacegroup = { [2.611e-10, 2.611e-10, 3.977e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 1}, - 'h': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB_tI16_140_ab_h', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tI16_140_ab_h.html', - 'Notes': 'AlKTe2', + 'h': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 2}, + 'b': {'X_0': 2}, + 'h': {'X_0': 3}}}, + {'Notes': 'AlKTe2', 'Pearsons Symbol': 'tI16', 'Prototype': 'SeTl', 'Space Group': 'I4/mcm', 'Space Group Number': 140, 'Strukturbericht Designation': 'B37', 'Wyckoff Positions': 'abh', + 'aflow_prototype_id': 'AB_tI16_140_ab_h', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tI16_140_ab_h.html', 'atom_labels': ['K', 'K', 'Al', 'Al', 'Te', 'Te', 'Te', 'Te'], 'atom_positions': [[0.0, 0.0, 1.6775000000000002e-10], [4.385e-10, 4.385e-10, 1.6775000000000002e-10], @@ -6141,16 +5977,19 @@ structure_types_by_spacegroup = { [4.385e-10, 4.385e-10, 3.3550000000000003e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_2': 1}, - 'h': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB3_tI16_140_b_ah', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_tI16_140_b_ah.html', - 'Notes': '-', + 'h': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 2}, + 'b': {'X_2': 2}, + 'h': {'X_0': 3}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI16', 'Prototype': 'SiU3', 'Space Group': 'I4/mcm', 'Space Group Number': 140, 'Strukturbericht Designation': 'D0c', 'Wyckoff Positions': 'abh', + 'aflow_prototype_id': 'AB3_tI16_140_b_ah', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_tI16_140_b_ah.html', 'atom_labels': ['Si', 'Si', 'U', 'U', 'U', 'U', 'U', 'U'], 'atom_positions': [[3.0085000000000005e-10, 2.5849394142282115e-26, @@ -6177,16 +6016,19 @@ structure_types_by_spacegroup = { [3.0085e-10, 3.0085e-10, -4.3395e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}, - 'h': {'X_0': 2}}}], - 141: [{'aflow_prototype_id': 'AB_tI16_141_e_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tI16_141_e_e.html', - 'Notes': '-', + 'h': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_0': 2}, + 'b': {'X_1': 2}, + 'h': {'X_0': 3}}}], + 141: [{'Notes': '-', 'Pearsons Symbol': 'tI16', 'Prototype': 'BMo', 'Space Group': 'I41/amd', 'Space Group Number': 141, 'Strukturbericht Designation': 'Bg', 'Wyckoff Positions': 'e2', + 'aflow_prototype_id': 'AB_tI16_141_e_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tI16_141_e_e.html', 'atom_labels': ['B', 'B', 'B', 'B', 'Mo', 'Mo', 'Mo', 'Mo'], 'atom_positions': [[0.0, 0.0, 5.973440000000001e-10], [-1.5525e-10, 0.0, 1.73094e-10], @@ -6198,16 +6040,17 @@ structure_types_by_spacegroup = { [1.5525e-10, 1.5525e-10, 5.15888e-10]], 'lattice_vectors': [[3.105e-10, 0.0, 0.0], [0.0, 3.105e-10, 0.0], - [1.5525e-10, 1.5525e-10, 8.485e-10]]}, - {'aflow_prototype_id': 'A2B_tI24_141_2e_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tI24_141_2e_e.html', - 'Notes': '-', + [1.5525e-10, 1.5525e-10, 8.485e-10]], + 'normalized_wysytax': {'e': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI24', 'Prototype': 'Ga2Hf', 'Space Group': 'I41/amd', 'Space Group Number': 141, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'e3', + 'aflow_prototype_id': 'A2B_tI24_141_2e_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tI24_141_2e_e.html', 'atom_labels': ['Ga', 'Ga', 'Ga', @@ -6256,16 +6099,17 @@ structure_types_by_spacegroup = { -1.2977459999999997e-10]], 'lattice_vectors': [[-2.023e-10, 2.023e-10, 1.2723e-09], [2.023e-10, -2.023e-10, 1.2723e-09], - [2.023e-10, 2.023e-10, -1.2723e-09]]}, - {'aflow_prototype_id': 'A2B3_tI80_141_ceh_3h', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3_tI80_141_ceh_3h.html', - 'Notes': 'ordered defect spinel', + [2.023e-10, 2.023e-10, -1.2723e-09]], + 'normalized_wysytax': {'e': {'X_0': 7, 'X_1': 4}}}, + {'Notes': 'ordered defect spinel', 'Pearsons Symbol': 'tI80', 'Prototype': 'In2S3 (beta)', 'Space Group': 'I41/amd', 'Space Group Number': 141, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ceh4', + 'aflow_prototype_id': 'A2B3_tI80_141_ceh_3h', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3_tI80_141_ceh_3h.html', 'atom_labels': ['In', 'In', 'In', @@ -6331,9 +6175,7 @@ structure_types_by_spacegroup = { [0.0, 1.9043e-10, 6.608395080000001e-10], [0.0, 5.712900000000001e-10, 1.469107008e-09], [3.8086e-10, 1.9043e-10, 9.556954920000002e-10], - [3.8086e-10, - 5.712900000000001e-10, - 1.47427992e-10], + [3.8086e-10, 5.712900000000001e-10, 1.47427992e-10], [0.0, -1.218752e-11, 7.94365299e-10], [3.8086e-10, 1.218752e-11, 2.410900299e-09], [2.0261752e-10, @@ -6345,9 +6187,7 @@ structure_types_by_spacegroup = { [1.7824248e-10, 5.712900000000001e-10, 1.3902201000000001e-11], - [2.0261752e-10, - 1.9043e-10, - 1.6304372010000003e-09], + [2.0261752e-10, 1.9043e-10, 1.6304372010000003e-09], [0.0, 4.57032e-12, 2.77720713e-10], [3.8086e-10, -4.57032e-12, 1.894255713e-09], [1.8585968e-10, @@ -6359,9 +6199,7 @@ structure_types_by_spacegroup = { [1.9500032e-10, 5.712900000000001e-10, 5.30546787e-10], - [1.8585968e-10, - 1.9043e-10, - 2.1470817870000003e-09], + [1.8585968e-10, 1.9043e-10, 2.1470817870000003e-09], [0.0, 2.5365276e-11, 1.346250348e-09], [3.8086e-10, -2.5365276e-11, 2.962785348e-09], [1.65064724e-10, @@ -6378,18 +6216,19 @@ structure_types_by_spacegroup = { [1.65064724e-10, 1.9043e-10, 1.078552152e-09]], 'lattice_vectors': [[7.6172e-10, 0.0, 0.0], [0.0, 7.6172e-10, 0.0], - [3.8086e-10, - 3.8086e-10, - 1.6165350000000001e-09]]}, - {'aflow_prototype_id': 'A3B4_tI28_141_ad_h', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B4_tI28_141_ad_h.html', - 'Notes': '-', + [3.8086e-10, 3.8086e-10, 1.6165350000000001e-09]], + 'normalized_wysytax': {'c': {'X_1': 3}, + 'e': {'X_1': 4}, + 'h': {'X_0': 18, 'X_1': 6}}}, + {'Notes': '-', 'Pearsons Symbol': 'tI28', 'Prototype': 'Mn3O4', 'Space Group': 'I41/amd', 'Space Group Number': 141, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'adh', + 'aflow_prototype_id': 'A3B4_tI28_141_ad_h', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B4_tI28_141_ad_h.html', 'atom_labels': ['Mn', 'Mn', 'Mn', @@ -6423,20 +6262,21 @@ structure_types_by_spacegroup = { [2.875e-10, 2.875e-10, 4.71e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_1': 2}, - 'h': {'X_0': 4}}}, - {'aflow_prototype_id': 'AB_tI8_141_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tI8_141_a_b.html', - 'Notes': '40', + 'h': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 2}, + 'd': {'X_1': 3}, + 'h': {'X_0': 6}}}, + {'Notes': '40', 'Pearsons Symbol': 'tI8', 'Prototype': 'NbP', 'Space Group': 'I41/amd', 'Space Group Number': 141, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_tI8_141_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_tI8_141_a_b.html', 'atom_labels': ['Nb', 'Nb', 'P', 'P'], - 'atom_positions': [[1.6625e-10, - 2.49375e-10, - 4.2675000000000005e-10], + 'atom_positions': [[1.6625e-10, 2.49375e-10, 4.2675000000000005e-10], [3.3249999999999994e-10, 2.49375e-10, 1.4225000000000003e-10], @@ -6447,16 +6287,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[3.325e-10, 0.0, 0.0], [0.0, 3.325e-10, 0.0], [1.6625e-10, 1.6625e-10, 5.69e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, - {'aflow_prototype_id': 'A4BC_tI24_141_h_b_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4BC_tI24_141_h_b_a.html', - 'Notes': 'zircon', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, + {'Notes': 'zircon', 'Pearsons Symbol': 'tI24', 'Prototype': 'O4SiZr', 'Space Group': 'I41/amd', 'Space Group Number': 141, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abh', + 'aflow_prototype_id': 'A4BC_tI24_141_h_b_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4BC_tI24_141_h_b_a.html', 'atom_labels': ['Zr', 'Zr', 'Si', @@ -6471,43 +6312,38 @@ structure_types_by_spacegroup = { 'O'], 'atom_positions': [[0.0, -1.65175e-10, 7.477500000000001e-11], [0.0, 1.65175e-10, -7.477500000000001e-11], - [-3.3035e-10, - -1.65175e-10, - -7.477500000000001e-11], + [-3.3035e-10, -1.65175e-10, -7.477500000000001e-11], [3.3035e-10, 1.65175e-10, 7.477500000000001e-11], [0.0, 4.367227e-11, 1.1682846000000001e-10], [0.0, 2.8667773e-10, 1.1682846000000001e-10], [-2.0884727000000002e-10, 1.65175e-10, -3.272154e-11], - [2.0884727000000002e-10, - 1.65175e-10, - -3.272154e-11], + [2.0884727000000002e-10, 1.65175e-10, -3.272154e-11], [0.0, -4.367227e-11, -1.1682846000000001e-10], [0.0, -2.8667773e-10, -1.1682846000000001e-10], - [2.0884727000000002e-10, - -1.65175e-10, - 3.272154e-11], + [2.0884727000000002e-10, -1.65175e-10, 3.272154e-11], [-2.0884727000000002e-10, -1.65175e-10, 3.272154e-11]], 'lattice_vectors': [[6.607e-10, 0.0, 0.0], [0.0, 6.607e-10, 0.0], - [3.3035e-10, - 3.3035e-10, - 2.9910000000000003e-10]], + [3.3035e-10, 3.3035e-10, 2.9910000000000003e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_2': 1}, - 'h': {'X_0': 4}}}, - {'aflow_prototype_id': 'A2B_tI12_141_e_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tI12_141_e_a.html', - 'Notes': 'anatase', + 'h': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'b': {'X_2': 1}, + 'h': {'X_0': 3}}}, + {'Notes': 'anatase', 'Pearsons Symbol': 'tI12', 'Prototype': 'O2Ti', 'Space Group': 'I41/amd', 'Space Group Number': 141, 'Strukturbericht Designation': 'C5', 'Wyckoff Positions': 'ae', + 'aflow_prototype_id': 'A2B_tI12_141_e_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_tI12_141_e_a.html', 'atom_labels': ['O', 'O', 'O', 'O', 'Ti', 'Ti'], 'atom_positions': [[1.8925e-10, 9.462499999999997e-11, @@ -6527,32 +6363,34 @@ structure_types_by_spacegroup = { 1.1892499999999998e-10]], 'lattice_vectors': [[-1.8925e-10, 1.8925e-10, 4.757e-10], [1.8925e-10, -1.8925e-10, 4.757e-10], - [1.8925e-10, 1.8925e-10, -4.757e-10]]}, - {'aflow_prototype_id': 'A_tI4_141_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI4_141_a.html', - 'Notes': 'white (beta) tin', + [1.8925e-10, 1.8925e-10, -4.757e-10]], + 'normalized_wysytax': {'a': {'X_1': 1}, 'e': {'X_0': 2}}}, + {'Notes': 'white (beta) tin', 'Pearsons Symbol': 'tI4', 'Prototype': 'Sn', 'Space Group': 'I41/amd', 'Space Group Number': 141, 'Strukturbericht Designation': 'A5', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_tI4_141_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_tI4_141_a.html', 'atom_labels': ['Sn', 'Sn'], 'atom_positions': [[0.0, -1.458e-10, 3.9765000000000004e-11], [0.0, 1.458e-10, -3.9765000000000004e-11]], 'lattice_vectors': [[5.832e-10, 0.0, 0.0], [0.0, 5.832e-10, 0.0], [2.916e-10, 2.916e-10, 1.5906000000000002e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}], - 142: [{'aflow_prototype_id': 'ABC4_tI96_142_e_ab_2g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC4_tI96_142_e_ab_2g.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}], + 142: [{'Notes': '-', 'Pearsons Symbol': 'tI96', 'Prototype': 'PPrS4', 'Space Group': 'I41/acd', 'Space Group Number': 142, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abeg', + 'aflow_prototype_id': 'ABC4_tI96_142_e_ab_2g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC4_tI96_142_e_ab_2g.html', 'atom_labels': ['Pr', 'Pr', 'Pr', @@ -6699,25 +6537,21 @@ structure_types_by_spacegroup = { -4.791847500000001e-10]], 'lattice_vectors': [[1.0914e-09, 0.0, 0.0], [0.0, 1.0914e-09, 0.0], - [5.457e-10, 5.457e-10, 9.6805e-10]]}], - 147: [{'aflow_prototype_id': 'A2B_hP9_147_g_ad', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_147_g_ad.html', - 'Notes': '-', + [5.457e-10, 5.457e-10, 9.6805e-10]], + 'normalized_wysytax': {'a': {'X_1': 1}, + 'b': {'X_1': 1}, + 'e': {'X_2': 1}, + 'g': {'X_0': 4}}}], + 147: [{'Notes': '-', 'Pearsons Symbol': 'hP9', 'Prototype': 'AgZn (eta)', 'Space Group': 'P3', 'Space Group Number': 147, 'Strukturbericht Designation': 'Bb', 'Wyckoff Positions': 'adg', - 'atom_labels': ['Zn', - 'Zn', - 'Zn', - 'Ag', - 'Ag', - 'Ag', - 'Ag', - 'Ag', - 'Ag'], + 'aflow_prototype_id': 'A2B_hP9_147_g_ad', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_147_g_ad.html', + 'atom_labels': ['Zn', 'Zn', 'Zn', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag'], 'atom_positions': [[0.0, 0.0, 0.0], [3.818e-10, 2.2043237699999998e-10, @@ -6747,17 +6581,20 @@ structure_types_by_spacegroup = { [3.818e-10, 6.61297e-10, 0.0], [0.0, 0.0, 2.8197e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'd': {'X_1': 2}, + 'g': {'X_0': 6}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_1': 2}, 'g': {'X_0': 6}}}], - 148: [{'aflow_prototype_id': 'AB_hR26_148_b2f_a2f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR26_148_b2f_a2f.html', - 'Notes': '-', + 148: [{'Notes': '-', 'Pearsons Symbol': 'hR26', 'Prototype': 'AlPd', 'Space Group': 'R3', 'Space Group Number': 148, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abf4', + 'aflow_prototype_id': 'AB_hR26_148_b2f_a2f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR26_148_b2f_a2f.html', 'atom_labels': ['Al', 'Pd', 'Al', @@ -6800,9 +6637,7 @@ structure_types_by_spacegroup = { [-3.4136620000000005e-11, 2.41929878e-10, -1.7564595e-10], - [-1.9244911e-10, - -1.50528119e-10, - -1.7564595e-10], + [-1.9244911e-10, -1.50528119e-10, -1.7564595e-10], [-2.2658573e-10, 9.1401759e-11, 1.7564595e-10], [3.4136620000000005e-11, -2.41929878e-10, @@ -6845,16 +6680,17 @@ structure_types_by_spacegroup = { 1.75033333e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}, - 'f': {'X_0': 12, 'X_1': 12}}}, - {'aflow_prototype_id': 'AB3_hR8_148_c_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_hR8_148_c_f.html', - 'Notes': '-', + 'f': {'X_0': 12, 'X_1': 12}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'f': {'X_0': 4, 'X_1': 4}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR8', 'Prototype': 'BiI3', 'Space Group': 'R3', 'Space Group Number': 148, 'Strukturbericht Designation': 'D05', 'Wyckoff Positions': 'cf', + 'aflow_prototype_id': 'AB3_hR8_148_c_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_hR8_148_c_f.html', 'atom_labels': ['Bi', 'Bi', 'I', 'I', 'I', 'I', 'I', 'I'], 'atom_positions': [[0.0, 0.0, 6.894078e-10], [0.0, 0.0, -6.894078e-10], @@ -6873,22 +6709,19 @@ structure_types_by_spacegroup = { -2.1618188900000002e-10, -1.82003661e-10]], 'lattice_vectors': [[0.0, 4.32796575e-10, 6.89407807e-10], - [-3.74812829e-10, - -2.16398287e-10, - 6.89407807e-10], - [3.74812829e-10, - -2.16398287e-10, - 6.89407807e-10]], - 'normalized_wyckoff': {'c': {'X_1': 1}, 'f': {'X_0': 3}}}, - {'aflow_prototype_id': 'AB_hR16_148_cf_cf', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR16_148_cf_cf.html', - 'Notes': 'solid cubane', + [-3.74812829e-10, -2.16398287e-10, 6.89407807e-10], + [3.74812829e-10, -2.16398287e-10, 6.89407807e-10]], + 'normalized_wyckoff': {'c': {'X_1': 1}, 'f': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'f': {'X_1': 1}}}, + {'Notes': 'solid cubane', 'Pearsons Symbol': 'hR16', 'Prototype': 'C8H8', 'Space Group': 'R3', 'Space Group Number': 148, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c2f2', + 'aflow_prototype_id': 'AB_hR16_148_cf_cf', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR16_148_cf_cf.html', 'atom_labels': ['C', 'C', 'H', @@ -6946,33 +6779,22 @@ structure_types_by_spacegroup = { -1.51497632e-10, -8.0962228e-11]], 'lattice_vectors': [[0.0, 3.63565232e-10, 3.91121876e-10], - [-3.14856727e-10, - -1.81782616e-10, - 3.91121876e-10], - [3.14856727e-10, - -1.81782616e-10, - 3.91121876e-10]], + [-3.14856727e-10, -1.81782616e-10, 3.91121876e-10], + [3.14856727e-10, -1.81782616e-10, 3.91121876e-10]], 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}, - 'f': {'X_0': 3, 'X_1': 3}}}, - {'aflow_prototype_id': 'AB3C_hR10_148_c_f_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C_hR10_148_c_f_c.html', - 'Notes': 'ilmenite', + 'f': {'X_0': 3, 'X_1': 3}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}, + 'f': {'X_0': 1, 'X_1': 1}}}, + {'Notes': 'ilmenite', 'Pearsons Symbol': 'hR10', 'Prototype': 'FeO3Ti', 'Space Group': 'R3', 'Space Group Number': 148, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c2f', - 'atom_labels': ['Fe', - 'Fe', - 'Ti', - 'Ti', - 'O', - 'O', - 'O', - 'O', - 'O', - 'O'], + 'aflow_prototype_id': 'AB3C_hR10_148_c_f_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C_hR10_148_c_f_c.html', + 'atom_labels': ['Fe', 'Fe', 'Ti', 'Ti', 'O', 'O', 'O', 'O', 'O', 'O'], 'atom_positions': [[0.0, 0.0, 5.042432790000001e-10], [0.0, 0.0, -5.042432790000001e-10], [0.0, 0.0, 2.00007111e-10], @@ -6998,20 +6820,19 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[0.0, 2.9370724e-10, 4.6950026e-10], [-2.5435793e-10, -1.4685362e-10, 4.6950026e-10], [2.5435793e-10, -1.4685362e-10, 4.6950026e-10]], - 'normalized_wyckoff': {'c': {'X_1': 1, 'X_2': 1}, 'f': {'X_0': 3}}}], - 150: [{'aflow_prototype_id': 'A2B_hP9_150_ef_bd', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_150_ef_bd.html', - 'Notes': 'original structure', + 'normalized_wyckoff': {'c': {'X_1': 1, 'X_2': 1}, 'f': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}, 'f': {'X_2': 1}}}], + 150: [{'Notes': 'original structure', 'Pearsons Symbol': 'hP9', 'Prototype': 'Fe2P', 'Space Group': 'P321', 'Space Group Number': 150, 'Strukturbericht Designation': 'C22', 'Wyckoff Positions': 'bdef', + 'aflow_prototype_id': 'A2B_hP9_150_ef_bd', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_150_ef_bd.html', 'atom_labels': ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P'], - 'atom_positions': [[7.522560000000001e-11, - 1.3029456122985345e-10, - 0.0], + 'atom_positions': [[7.522560000000001e-11, 1.3029456122985345e-10, 0.0], [7.522560000000001e-11, -1.3029456122985345e-10, 0.0], @@ -7024,24 +6845,22 @@ structure_types_by_spacegroup = { -2.997792834546237e-10, 1.7185000000000003e-10], [0.0, 0.0, 1.7185000000000003e-10], - [2.938500000000001e-10, - 1.6965437660137511e-10, - 0.0], + [2.938500000000001e-10, 1.6965437660137511e-10, 0.0], [2.938500000000001e-10, -1.6965437660137511e-10, 0.0]], 'lattice_vectors': [[2.9385e-10, -5.08963129804115e-10, 0.0], [2.9385e-10, 5.08963129804115e-10, 0.0], [0.0, 0.0, 3.437e-10]]}], - 151: [{'aflow_prototype_id': 'A3B_hP24_151_3c_2a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_hP24_151_3c_2a.html', - 'Notes': '-', + 151: [{'Notes': '-', 'Pearsons Symbol': 'hP24', 'Prototype': 'CrCl3', 'Space Group': 'P3112', 'Space Group Number': 151, 'Strukturbericht Designation': 'D04', 'Wyckoff Positions': 'a2c3', + 'aflow_prototype_id': 'A3B_hP24_151_3c_2a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_hP24_151_3c_2a.html', 'atom_labels': ['Cr', 'Cr', 'Cr', @@ -7067,9 +6886,7 @@ structure_types_by_spacegroup = { 'Cl', 'Cl'], 'atom_positions': [[0.0, 2.30940105e-10, 5.76666661e-10], - [-1.99999998e-10, - -1.15470053e-10, - 1.153333339e-09], + [-1.99999998e-10, -1.15470053e-10, 1.153333339e-09], [1.99999998e-10, -1.15470053e-10, 0.0], [0.0, -4.6188021e-10, 5.76666661e-10], [3.99999999e-10, @@ -7080,12 +6897,8 @@ structure_types_by_spacegroup = { -1.15470053e-10, -4.4980000000000004e-10], [0.0, 2.30940105e-10, 1.26866661e-10], - [-1.99999998e-10, - -1.15470053e-10, - 7.03533339e-10], - [-1.99999998e-10, - -1.15470053e-10, - 1.603133339e-09], + [-1.99999998e-10, -1.15470053e-10, 7.03533339e-10], + [-1.99999998e-10, -1.15470053e-10, 1.603133339e-09], [0.0, 2.30940105e-10, 1.026466661e-09], [1.99999998e-10, -1.15470053e-10, @@ -7121,16 +6934,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[3e-10, -5.19615242e-10, 0.0], [3e-10, 5.19615242e-10, 0.0], [0.0, 0.0, 1.7300000000000002e-09]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 3}}}], - 152: [{'aflow_prototype_id': 'A_hP3_152_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP3_152_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 3}}}], + 152: [{'Notes': '-', 'Pearsons Symbol': 'hP3', 'Prototype': 'Se (gamma)', 'Space Group': 'P3121', 'Space Group Number': 152, 'Strukturbericht Designation': 'A8', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_hP3_152_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP3_152_a.html', 'atom_labels': ['Se', 'Se', 'Se'], 'atom_positions': [[4.73583e-11, -8.2026982e-11, 1.70333333e-10], [4.73583e-11, 8.2026982e-11, 3.40666667e-10], @@ -7138,16 +6952,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.9050000000000001e-10, -3.29955679e-10, 0.0], [1.9050000000000001e-10, 3.29955679e-10, 0.0], [0.0, 0.0, 5.110000000000001e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}, - {'aflow_prototype_id': 'A2B_hP9_152_c_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_152_c_a.html', - 'Notes': 'low quartz', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'b': {'X_0': 1}}}, + {'Notes': 'low quartz', 'Pearsons Symbol': 'hP9', 'Prototype': 'O2Si (alpha)', 'Space Group': 'P3121', 'Space Group Number': 152, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'A2B_hP9_152_c_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_152_c_a.html', 'atom_labels': ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'], 'atom_positions': [[2.1606858e-10, 2.4980658656736393e-10, @@ -7177,16 +6992,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.457e-10, -4.255648834197e-10, 0.0], [2.457e-10, 4.255648834197e-10, 0.0], [0.0, 0.0, 5.406e-10]], - 'normalized_wyckoff': {'b': {'X_1': 1}, 'c': {'X_0': 2}}}], - 154: [{'aflow_prototype_id': 'AB_hP6_154_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP6_154_a_b.html', - 'Notes': 'cinnabar', + 'normalized_wyckoff': {'b': {'X_1': 1}, 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 2}}}], + 154: [{'Notes': 'cinnabar', 'Pearsons Symbol': 'hP6', 'Prototype': 'HgS', 'Space Group': 'P3221', 'Space Group Number': 154, 'Strukturbericht Designation': 'B9', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_hP6_154_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP6_154_a_b.html', 'atom_labels': ['Hg', 'Hg', 'Hg', 'S', 'S', 'S'], 'atom_positions': [[1.4917855000000002e-10, 2.583848279994183e-10, @@ -7205,16 +7021,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.0725e-10, -3.589675298686e-10, 0.0], [2.0725e-10, 3.589675298686e-10, 0.0], [0.0, 0.0, 9.496e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}], - 155: [{'aflow_prototype_id': 'AB3_hR8_155_c_de', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_hR8_155_c_de.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}], + 155: [{'Notes': '-', 'Pearsons Symbol': 'hR8', 'Prototype': 'AlF3', 'Space Group': 'R32', 'Space Group Number': 155, 'Strukturbericht Designation': 'D014', 'Wyckoff Positions': 'cde', + 'aflow_prototype_id': 'AB3_hR8_155_c_de', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_hR8_155_c_de.html', 'atom_labels': ['Al', 'Al', 'F', 'F', 'F', 'F', 'F', 'F'], 'atom_positions': [[0.0, 0.0, 2.95178198e-10], [0.0, 0.0, -2.95178198e-10], @@ -7241,16 +7058,19 @@ structure_types_by_spacegroup = { 4.1515920900000005e-10]], 'normalized_wyckoff': {'c': {'X_1': 2}, 'd': {'X_0': 3}, - 'e': {'X_0': 3}}}, - {'aflow_prototype_id': 'A3B2_hR5_155_e_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_hR5_155_e_c.html', - 'Notes': '-', + 'e': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_0': 2}, + 'd': {'X_1': 1}, + 'e': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR5', 'Prototype': 'Ni3S2', 'Space Group': 'R32', 'Space Group Number': 155, 'Strukturbericht Designation': 'D5e', 'Wyckoff Positions': 'ce', + 'aflow_prototype_id': 'A3B2_hR5_155_e_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_hR5_155_e_c.html', 'atom_labels': ['S', 'S', 'Ni', 'Ni', 'Ni'], 'atom_positions': [[0.0, 0.0, 1.7946999e-10], [0.0, 0.0, -1.7946999e-10], @@ -7272,49 +7092,40 @@ structure_types_by_spacegroup = { [-2.8655e-10, -1.6543972000000002e-10, 2.3730000000000005e-10]], - 'normalized_wyckoff': {'c': {'X_1': 2}, 'e': {'X_0': 3}}}], - 160: [{'aflow_prototype_id': 'AB_hR6_160_3a_3a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR6_160_3a_3a.html', - 'Notes': 'moissanite-9R', + 'normalized_wyckoff': {'c': {'X_1': 2}, 'e': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'e': {'X_1': 1}}}], + 160: [{'Notes': 'moissanite-9R', 'Pearsons Symbol': 'hR6', 'Prototype': 'CSi', 'Space Group': 'R3m', 'Space Group Number': 160, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a6', + 'aflow_prototype_id': 'AB_hR6_160_3a_3a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR6_160_3a_3a.html', 'atom_labels': ['C', 'C', 'C', 'Si', 'Si', 'Si'], 'atom_positions': [[0.0, 0.0, 0.0], - [6.706471535305932e-11, - 0.0, - 4.928229971143772e-10], + [6.706471535305932e-11, 0.0, 4.928229971143772e-10], [2.3472650373571065e-10, 0.0, 1.7248804899003428e-09], - [2.514926825739649e-11, - 0.0, - 1.8480862391788592e-10], - [9.221398361045884e-11, - 0.0, - 6.776316210322855e-10], + [2.514926825739649e-11, 0.0, 1.8480862391788592e-10], + [9.221398361045884e-11, 0.0, 6.776316210322855e-10], [2.5987577199310716e-10, 0.0, 1.9096891138182287e-09]], - 'lattice_vectors': [[1.50895609544385e-10, - -2.61358862369949e-10, - 0.0], - [1.50895609544385e-10, - 2.61358862369949e-10, - 0.0], + 'lattice_vectors': [[1.50895609544385e-10, -2.61358862369949e-10, 0.0], + [1.50895609544385e-10, 2.61358862369949e-10, 0.0], [0.0, 0.0, 2.21770348701472e-09]]}, - {'aflow_prototype_id': 'AB_hR6_160_b_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR6_160_b_b.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hR6', 'Prototype': 'NiS', 'Space Group': 'R3m', 'Space Group Number': 160, 'Strukturbericht Designation': 'B13', 'Wyckoff Positions': 'b2', + 'aflow_prototype_id': 'AB_hR6_160_b_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR6_160_b_b.html', 'atom_labels': ['Ni', 'Ni', 'Ni', 'S', 'S', 'S'], 'atom_positions': [[4.8035e-10, 4.23344553e-10, 4.4670411e-11], [3.53897862e-10, @@ -7329,26 +7140,18 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.8035e-10, -2.77330202e-10, 1.04766667e-10], [0.0, 5.54660404e-10, 1.04766667e-10], [-4.8035e-10, -2.77330202e-10, 1.04766667e-10]], - 'normalized_wyckoff': {'b': {'X_0': 1, 'X_1': 1}}}], - 161: [{'aflow_prototype_id': 'ABC3_hR10_161_a_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC3_hR10_161_a_a_b.html', - 'Notes': 'ferroelectric phase', + 'normalized_wyckoff': {'b': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'b': {'X_0': 1, 'X_1': 1}}}], + 161: [{'Notes': 'ferroelectric phase', 'Pearsons Symbol': 'hR10', 'Prototype': 'LiNbO3', 'Space Group': 'R3c', 'Space Group Number': 161, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a2b', - 'atom_labels': ['Li', - 'Li', - 'Nb', - 'Nb', - 'O', - 'O', - 'O', - 'O', - 'O', - 'O'], + 'aflow_prototype_id': 'ABC3_hR10_161_a_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC3_hR10_161_a_a_b.html', + 'atom_labels': ['Li', 'Li', 'Nb', 'Nb', 'O', 'O', 'O', 'O', 'O', 'O'], 'atom_positions': [[0.0, 0.0, 3.9893212500000004e-10], [0.0, 0.0, 1.0927271250000001e-09], [0.0, 0.0, 1.7761152e-11], @@ -7374,16 +7177,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.6271e-10, -1.516756892188e-10, 4.6253e-10], [0.0, 3.033513784376e-10, 4.6253e-10], [-2.6271e-10, -1.516756892188e-10, 4.6253e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1, 'X_2': 1}, 'b': {'X_0': 3}}}], - 162: [{'aflow_prototype_id': 'AB2_hP9_162_ad_k', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP9_162_ad_k.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1, 'X_2': 1}, 'b': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_0': 1, 'X_1': 1}, 'b': {'X_2': 1}}}], + 162: [{'Notes': '-', 'Pearsons Symbol': 'hP9', 'Prototype': 'NV2 (beta)', 'Space Group': 'P31m', 'Space Group Number': 162, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'adk', + 'aflow_prototype_id': 'AB2_hP9_162_ad_k', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP9_162_ad_k.html', 'atom_labels': ['N', 'N', 'N', 'V', 'V', 'V', 'V', 'V', 'V'], 'atom_positions': [[0.0, 0.0, 0.0], [2.4585e-10, @@ -7412,17 +7216,20 @@ structure_types_by_spacegroup = { [2.4585e-10, 4.25824691040809e-10, 0.0], [0.0, 0.0, 4.568e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'd': {'X_1': 2}, + 'k': {'X_0': 6}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_1': 2}, 'k': {'X_0': 6}}}], - 163: [{'aflow_prototype_id': 'AB2CD2_hP36_163_h_i_bf_i', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2CD2_hP36_163_h_i_bf_i.html', - 'Notes': 'usually written KAg(CN)2', + 163: [{'Notes': 'usually written KAg(CN)2', 'Pearsons Symbol': 'hP36', 'Prototype': 'AgC2KN2', 'Space Group': 'P31c', 'Space Group Number': 163, 'Strukturbericht Designation': 'F510', 'Wyckoff Positions': 'bfhi2', + 'aflow_prototype_id': 'AB2CD2_hP36_163_h_i_bf_i', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2CD2_hP36_163_h_i_bf_i.html', 'atom_labels': ['K', 'K', 'K', @@ -7461,9 +7268,7 @@ structure_types_by_spacegroup = { 'N'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 8.775e-10], - [3.6920000000000003e-10, - 2.13157719e-10, - 1.755e-11], + [3.6920000000000003e-10, 2.13157719e-10, 1.755e-11], [3.6920000000000003e-10, 2.13157719e-10, 8.599500000000001e-10], @@ -7553,18 +7358,22 @@ structure_types_by_spacegroup = { 0.0], [0.0, 0.0, 1.755e-09]], 'normalized_wyckoff': {'b': {'X_2': 1}, + 'f': {'X_2': 2}, + 'h': {'X_3': 3}, + 'i': {'X_0': 6, 'X_1': 6}}, + 'normalized_wysytax': {'b': {'X_2': 1}, 'f': {'X_2': 2}, 'h': {'X_3': 3}, 'i': {'X_0': 6, 'X_1': 6}}}], - 164: [{'aflow_prototype_id': 'A3B2_hP5_164_ad_d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_hP5_164_ad_d.html', - 'Notes': '-', + 164: [{'Notes': '-', 'Pearsons Symbol': 'hP5', 'Prototype': 'Al3Ni2', 'Space Group': 'P3m1', 'Space Group Number': 164, 'Strukturbericht Designation': 'D519', 'Wyckoff Positions': 'ad2', + 'aflow_prototype_id': 'A3B2_hP5_164_ad_d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_hP5_164_ad_d.html', 'atom_labels': ['Al', 'Al', 'Al', 'Pd', 'Pd'], 'atom_positions': [[0.0, 0.0, 0.0], [2.1095000000000003e-10, @@ -7586,37 +7395,35 @@ structure_types_by_spacegroup = { 3.6537611800000003e-10, 0.0], [0.0, 0.0, 5.161e-10]], - 'normalized_wyckoff': {'b': {'X_0': 1}, 'd': {'X_0': 2, 'X_1': 2}}}, - {'aflow_prototype_id': 'AB2_hP3_164_a_d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP3_164_a_d.html', - 'Notes': 'omega phase', + 'normalized_wyckoff': {'b': {'X_0': 1}, 'd': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'd': {'X_0': 2, 'X_1': 2}}}, + {'Notes': 'omega phase', 'Pearsons Symbol': 'hP3', 'Prototype': 'CrTi', 'Space Group': 'P3m1', 'Space Group Number': 164, 'Strukturbericht Designation': 'C6', 'Wyckoff Positions': 'ad', + 'aflow_prototype_id': 'AB2_hP3_164_a_d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP3_164_a_d.html', 'atom_labels': ['Nb', 'Zr', 'Zr'], 'atom_positions': [[0.0, 0.0, 0.0], - [2.4e-10, - 1.38564065e-10, - 1.6104000000000002e-10], - [2.4e-10, - -1.38564065e-10, - 1.3176000000000002e-10]], + [2.4e-10, 1.38564065e-10, 1.6104000000000002e-10], + [2.4e-10, -1.38564065e-10, 1.3176000000000002e-10]], 'lattice_vectors': [[2.4e-10, -4.1569219400000005e-10, 0.0], [2.4e-10, 4.1569219400000005e-10, 0.0], [0.0, 0.0, 2.928e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 2}}}], - 165: [{'aflow_prototype_id': 'A3B_hP24_165_adg_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_hP24_165_adg_f.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_0': 2}}}], + 165: [{'Notes': '-', 'Pearsons Symbol': 'hP24', 'Prototype': 'H3Ho', 'Space Group': 'P3c1', 'Space Group Number': 165, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'adfg', + 'aflow_prototype_id': 'A3B_hP24_165_adg_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_hP24_165_adg_f.html', 'atom_labels': ['H', 'H', 'H', @@ -7647,9 +7454,7 @@ structure_types_by_spacegroup = { [3.154e-10, -1.8209627500000002e-10, 2.1844800000000004e-10], - [-3.154e-10, - -1.8209627500000002e-10, - -1.09552e-10], + [-3.154e-10, -1.8209627500000002e-10, -1.09552e-10], [-3.154e-10, 1.8209627500000002e-10, -2.1844800000000004e-10], @@ -7666,48 +7471,42 @@ structure_types_by_spacegroup = { [-2.1005639999999999e-10, -3.6382835700000003e-10, 4.920000000000001e-10], - [4.2011279999999997e-10, - 0.0, - 4.920000000000001e-10], + [4.2011279999999997e-10, 0.0, 4.920000000000001e-10], [1.211136e-10, -1.79182735e-10, 6.2976e-11], [9.462e-11, 1.9447882200000001e-10, 6.2976e-11], [-2.157336e-10, -1.5296087e-11, 6.2976e-11], [1.211136e-10, 1.79182735e-10, 2.65024e-10], - [9.462e-11, - -1.9447882200000001e-10, - 2.65024e-10], + [9.462e-11, -1.9447882200000001e-10, 2.65024e-10], [-2.157336e-10, 1.5296087e-11, 2.65024e-10], [-1.211136e-10, 1.79182735e-10, -6.2976e-11], - [-9.462e-11, - -1.9447882200000001e-10, - -6.2976e-11], + [-9.462e-11, -1.9447882200000001e-10, -6.2976e-11], [2.157336e-10, 1.5296087e-11, -6.2976e-11], [-1.211136e-10, -1.79182735e-10, -2.65024e-10], - [-9.462e-11, - 1.9447882200000001e-10, - -2.65024e-10], + [-9.462e-11, 1.9447882200000001e-10, -2.65024e-10], [2.157336e-10, -1.5296087e-11, -2.65024e-10]], 'lattice_vectors': [[3.154e-10, -5.46288825e-10, 0.0], [3.154e-10, 5.46288825e-10, 0.0], [0.0, 0.0, 6.56e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, + 'd': {'X_0': 2}, + 'f': {'X_1': 3}, + 'g': {'X_0': 6}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'd': {'X_0': 2}, 'f': {'X_1': 3}, 'g': {'X_0': 6}}}], - 166: [{'aflow_prototype_id': 'A_hR2_166_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR2_166_c.html', - 'Notes': '-', + 166: [{'Notes': '-', 'Pearsons Symbol': 'hR2', 'Prototype': 'As (alpha)', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': 'A7', 'Wyckoff Positions': 'c', + 'aflow_prototype_id': 'A_hR2_166_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR2_166_c.html', 'atom_labels': ['As', 'As'], 'atom_positions': [[1.37328129e-10, 1.37328129e-10, 1.37328129e-10], - [-1.37328129e-10, - -1.37328129e-10, - -1.37328129e-10]], + [-1.37328129e-10, -1.37328129e-10, -1.37328129e-10]], 'lattice_vectors': [[2.5712604000000002e-11, 2.9159610300000004e-10, 2.9159610300000004e-10], @@ -7717,16 +7516,17 @@ structure_types_by_spacegroup = { [2.9159610300000004e-10, 2.9159610300000004e-10, 2.5712604000000002e-11]], - 'normalized_wyckoff': {'c': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_hR12_166_2h', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR12_166_2h.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR12', 'Prototype': 'B (alpha)', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'h2', + 'aflow_prototype_id': 'A_hR12_166_2h', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR12_166_2h.html', 'atom_labels': ['B', 'B', 'B', @@ -7774,16 +7574,17 @@ structure_types_by_spacegroup = { [-2.4550000000000003e-10, -1.41739e-10, 4.1900000000000005e-10]], - 'normalized_wyckoff': {'h': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_hR105_166_bc9h4i', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR105_166_bc9h4i.html', - 'Notes': '-', + 'normalized_wyckoff': {'h': {'X_0': 1}}, + 'normalized_wysytax': {'h': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR105', 'Prototype': 'B (beta)', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'bch9i4', + 'aflow_prototype_id': 'A_hR105_166_bc9h4i', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR105_166_bc9h4i.html', 'atom_labels': ['B', 'B', 'B', @@ -7963,52 +7764,28 @@ structure_types_by_spacegroup = { -3.0740174100000004e-10], [2.61508958e-10, -4.1228679e-11, 9.9982952e-10], [-9.5049395e-11, 2.47087741e-10, 9.9982952e-10], - [-1.66459563e-10, - -2.05859062e-10, - 9.9982952e-10], + [-1.66459563e-10, -2.05859062e-10, 9.9982952e-10], [9.5049395e-11, 2.47087741e-10, 9.9982952e-10], [1.66459563e-10, -2.05859062e-10, 9.9982952e-10], [-2.61508958e-10, -4.1228679e-11, 9.9982952e-10], [-2.61508958e-10, 4.1228679e-11, -9.9982952e-10], [9.5049395e-11, -2.47087741e-10, -9.9982952e-10], [1.66459563e-10, 2.05859062e-10, -9.9982952e-10], - [-9.5049395e-11, - -2.47087741e-10, - -9.9982952e-10], - [-1.66459563e-10, - 2.05859062e-10, - -9.9982952e-10], + [-9.5049395e-11, -2.47087741e-10, -9.9982952e-10], + [-1.66459563e-10, 2.05859062e-10, -9.9982952e-10], [2.61508958e-10, 4.1228679e-11, -9.9982952e-10], [2.65777152e-10, 1.4690679e-11, 8.26960686e-10], - [-1.45611077e-10, - 2.22824426e-10, - 8.26960686e-10], - [-1.20166075e-10, - -2.37515105e-10, - 8.26960686e-10], + [-1.45611077e-10, 2.22824426e-10, 8.26960686e-10], + [-1.20166075e-10, -2.37515105e-10, 8.26960686e-10], [1.45611077e-10, 2.22824426e-10, 8.26960686e-10], - [1.20166075e-10, - -2.37515105e-10, - 8.26960686e-10], + [1.20166075e-10, -2.37515105e-10, 8.26960686e-10], [-2.65777152e-10, 1.4690679e-11, 8.26960686e-10], - [-2.65777152e-10, - -1.4690679e-11, - -8.26960686e-10], - [1.45611077e-10, - -2.22824426e-10, - -8.26960686e-10], - [1.20166075e-10, - 2.37515105e-10, - -8.26960686e-10], - [-1.45611077e-10, - -2.22824426e-10, - -8.26960686e-10], - [-1.20166075e-10, - 2.37515105e-10, - -8.26960686e-10], - [2.65777152e-10, - -1.4690679e-11, - -8.26960686e-10], + [-2.65777152e-10, -1.4690679e-11, -8.26960686e-10], + [1.45611077e-10, -2.22824426e-10, -8.26960686e-10], + [1.20166075e-10, 2.37515105e-10, -8.26960686e-10], + [-1.45611077e-10, -2.22824426e-10, -8.26960686e-10], + [-1.20166075e-10, 2.37515105e-10, -8.26960686e-10], + [2.65777152e-10, -1.4690679e-11, -8.26960686e-10], [0.0, -1.0406687400000001e-10, -1.3334235100000002e-10], @@ -8042,19 +7819,11 @@ structure_types_by_spacegroup = { -8.2173023e-11, -3.0954474e-11], [0.0, -2.06806847e-10, -2.71446928e-10], - [1.79099983e-10, - 1.03403424e-10, - -2.71446928e-10], - [-1.79099983e-10, - 1.03403424e-10, - -2.71446928e-10], + [1.79099983e-10, 1.03403424e-10, -2.71446928e-10], + [-1.79099983e-10, 1.03403424e-10, -2.71446928e-10], [0.0, 2.06806847e-10, 2.71446928e-10], - [-1.79099983e-10, - -1.03403424e-10, - 2.71446928e-10], - [1.79099983e-10, - -1.03403424e-10, - 2.71446928e-10], + [-1.79099983e-10, -1.03403424e-10, 2.71446928e-10], + [1.79099983e-10, -1.03403424e-10, 2.71446928e-10], [0.0, -3.22815821e-10, -5.56704315e-10], [2.7956670199999997e-10, 1.61407911e-10, @@ -8107,12 +7876,8 @@ structure_types_by_spacegroup = { [1.46760206e-10, 8.4732045e-11, 9.50064249e-10], [-1.46760206e-10, 8.4732045e-11, 9.50064249e-10], [0.0, 1.69464089e-10, -9.50064249e-10], - [-1.46760206e-10, - -8.4732045e-11, - -9.50064249e-10], - [1.46760206e-10, - -8.4732045e-11, - -9.50064249e-10], + [-1.46760206e-10, -8.4732045e-11, -9.50064249e-10], + [1.46760206e-10, -8.4732045e-11, -9.50064249e-10], [0.0, -1.0880580200000002e-10, -1.061976579e-09], [9.4228589e-11, 5.440290100000001e-11, @@ -8130,22 +7895,22 @@ structure_types_by_spacegroup = { [0.0, 0.0, 6.4290062e-10], [0.0, 0.0, -6.4290062e-10], [0.0, 0.0, 1.190556703e-09]], - 'lattice_vectors': [[5.47204349e-10, - -3.15928578e-10, - 7.93704469e-10], + 'lattice_vectors': [[5.47204349e-10, -3.15928578e-10, 7.93704469e-10], [0.0, 6.31857156e-10, 7.93704469e-10], - [-5.47204349e-10, - -3.15928578e-10, - 7.93704469e-10]]}, - {'aflow_prototype_id': 'A5B2_hR7_166_a2c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B2_hR7_166_a2c_c.html', - 'Notes': '-', + [-5.47204349e-10, -3.15928578e-10, 7.93704469e-10]], + 'normalized_wysytax': {'b': {'X_0': 1}, + 'c': {'X_0': 2}, + 'h': {'X_0': 18}, + 'i': {'X_0': 16}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR7', 'Prototype': 'B5Mo2', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': 'D8i', 'Wyckoff Positions': 'bc3', + 'aflow_prototype_id': 'A5B2_hR7_166_a2c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B2_hR7_166_a2c_c.html', 'atom_labels': ['B', 'B', 'B', 'B', 'B', 'Mo', 'Mo'], 'atom_positions': [[0.0, 0.0, 1.0465e-09], [0.0, 0.0, 6.96969e-10], @@ -8163,16 +7928,17 @@ structure_types_by_spacegroup = { [-1.5055e-10, -8.692008300000001e-11, 6.976666670000001e-10]], - 'normalized_wyckoff': {'b': {'X_0': 1}, 'c': {'X_0': 4, 'X_1': 2}}}, - {'aflow_prototype_id': 'A2B3_hR5_166_c_ac', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3_hR5_166_c_ac.html', - 'Notes': '-', + 'normalized_wyckoff': {'b': {'X_0': 1}, 'c': {'X_0': 4, 'X_1': 2}}, + 'normalized_wysytax': {'b': {'X_0': 1}, 'c': {'X_0': 4, 'X_1': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR5', 'Prototype': 'Bi2Te3', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': 'C33', 'Wyckoff Positions': 'ac2', + 'aflow_prototype_id': 'A2B3_hR5_166_c_ac', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3_hR5_166_c_ac.html', 'atom_labels': ['Te', 'Te', 'Te', 'Bi', 'Bi'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, -2e-18, 6.46324398e-10], @@ -8186,32 +7952,34 @@ structure_types_by_spacegroup = { [-2.19175e-10, -1.2654075000000002e-10, 1.01623333e-09]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_0': 2, 'X_1': 2}}}, - {'aflow_prototype_id': 'A_hR2_166_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR2_166_c.html', - 'Notes': 'rhombohedral graphite', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_0': 2, 'X_1': 2}}}, + {'Notes': 'rhombohedral graphite', 'Pearsons Symbol': 'hR2', 'Prototype': 'C', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c', + 'aflow_prototype_id': 'A_hR2_166_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR2_166_c.html', 'atom_labels': ['C', 'C'], 'atom_positions': [[0.0, 0.0, 1.6740000000000337e-10], [0.0, 0.0, 8.369999999999966e-10]], 'lattice_vectors': [[1.228e-10, -7.0898613056486e-11, 3.348e-10], [0.0, 1.41797226112972e-10, 3.348e-10], [-1.228e-10, -7.0898613056486e-11, 3.348e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}}}, - {'aflow_prototype_id': 'A6B_hR7_166_g_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A6B_hR7_166_g_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR7', 'Prototype': 'C6Ca', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ag', + 'aflow_prototype_id': 'A6B_hR7_166_g_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A6B_hR7_166_g_a.html', 'atom_labels': ['Ca', 'C', 'C', 'C', 'C', 'C', 'C'], 'atom_positions': [[0.0, 0.0, 0.0], [1.44434618e-10, 1e-18, 2.2622164200000003e-10], @@ -8235,16 +8003,17 @@ structure_types_by_spacegroup = { [-2.1665192599999998e-10, -1.25084048e-10, 4.5244328300000006e-10]], - 'normalized_wyckoff': {'b': {'X_1': 1}, 'f': {'X_0': 6}}}, - {'aflow_prototype_id': 'ABC2_hR4_166_a_b_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_hR4_166_a_b_c.html', - 'Notes': 'caswellsilverite', + 'normalized_wyckoff': {'b': {'X_1': 1}, 'f': {'X_0': 6}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'g': {'X_0': 3}}}, + {'Notes': 'caswellsilverite', 'Pearsons Symbol': 'hR4', 'Prototype': 'CrNaS2', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': 'F51', 'Wyckoff Positions': 'abc', + 'aflow_prototype_id': 'ABC2_hR4_166_a_b_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_hR4_166_a_b_c.html', 'atom_labels': ['Cr', 'Na', 'S', 'S'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 9.785e-10], @@ -8259,31 +8028,33 @@ structure_types_by_spacegroup = { 6.52333333e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_2': 1}, - 'c': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB_hR2_166_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR2_166_a_b.html', - 'Notes': '-', + 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR2', 'Prototype': 'CuPt', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': 'L11', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_hR2_166_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hR2_166_a_b.html', 'atom_labels': ['Cu', 'Pt'], 'atom_positions': [[0.0, 0.0, 0.0], [3.65e-10, 3.65e-10, 3.65e-10]], 'lattice_vectors': [[3.7e-10, 1.8e-10, 1.8e-10], [1.8e-10, 3.7e-10, 1.8e-10], [1.8e-10, 1.8e-10, 3.7e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, - {'aflow_prototype_id': 'A7B6_hR13_166_ah_3c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A7B6_hR13_166_ah_3c.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR13', 'Prototype': 'Fe7W6', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': 'D85', 'Wyckoff Positions': 'ac3h', + 'aflow_prototype_id': 'A7B6_hR13_166_ah_3c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A7B6_hR13_166_ah_3c.html', 'atom_labels': ['Fe', 'W', 'W', @@ -8315,16 +8086,19 @@ structure_types_by_spacegroup = { [-2.3785e-10, -1.37322762e-10, 8.61333333e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_1': 6}, - 'h': {'X_0': 6}}}, - {'aflow_prototype_id': 'A_hR1_166_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR1_166_a.html', - 'Notes': 'rhombohedral', + 'h': {'X_0': 6}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'c': {'X_0': 6}, + 'h': {'X_1': 2}}}, + {'Notes': 'rhombohedral', 'Pearsons Symbol': 'hR1', 'Prototype': 'Hg (alpha)', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': 'A10', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_hR1_166_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR1_166_a.html', 'atom_labels': ['Hg'], 'atom_positions': [[0.0, 0.0, 0.0]], 'lattice_vectors': [[2.9288947099999997e-10, @@ -8336,53 +8110,49 @@ structure_types_by_spacegroup = { [4.7518459000000003e-11, 4.7518459000000003e-11, 2.9288947099999997e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_hR2_166_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR2_166_c.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR2', 'Prototype': 'O2 (beta)', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c', + 'aflow_prototype_id': 'A_hR2_166_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR2_166_c.html', 'atom_labels': ['O', 'O'], - 'atom_positions': [[0.0, 0.0, 6.125583e-11], - [0.0, 0.0, -6.125583e-11]], + 'atom_positions': [[0.0, 0.0, 6.125583e-11], [0.0, 0.0, -6.125583e-11]], 'lattice_vectors': [[1.6445e-10, -9.4945252e-11, 3.76033333e-10], [0.0, 1.89890504e-10, 3.76033333e-10], [-1.6445e-10, -9.4945252e-11, 3.76033333e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_hR1_166_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR1_166_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR1', 'Prototype': 'Po (beta)', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': 'Ai', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_hR1_166_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR1_166_a.html', 'atom_labels': ['Po'], 'atom_positions': [[0.0, 0.0, 0.0]], - 'lattice_vectors': [[2.98911671e-10, - -2.1818147e-11, - -2.1818147e-11], - [-2.1818147e-11, - 2.98911671e-10, - -2.1818147e-11], - [-2.1818147e-11, - -2.1818147e-11, - 2.98911671e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_hR3_166_ac', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR3_166_ac.html', - 'Notes': '-', + 'lattice_vectors': [[2.98911671e-10, -2.1818147e-11, -2.1818147e-11], + [-2.1818147e-11, 2.98911671e-10, -2.1818147e-11], + [-2.1818147e-11, -2.1818147e-11, 2.98911671e-10]], + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hR3', 'Prototype': 'Sm (alpha)', 'Space Group': 'R3m', 'Space Group Number': 166, 'Strukturbericht Designation': 'C19', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'A_hR3_166_ac', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hR3_166_ac.html', 'atom_labels': ['Sm', 'Sm', 'Sm'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 5.82088889e-10], @@ -8394,26 +8164,18 @@ structure_types_by_spacegroup = { [1.8140000000000001e-10, -1.04731339e-10, 8.73133333e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_0': 2}}}], - 167: [{'aflow_prototype_id': 'A2B3_hR10_167_c_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3_hR10_167_c_e.html', - 'Notes': 'corundum', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_0': 2}}}], + 167: [{'Notes': 'corundum', 'Pearsons Symbol': 'hR10', 'Prototype': 'Al2O3 (alpha)', 'Space Group': 'R3c', 'Space Group Number': 167, 'Strukturbericht Designation': 'D51', 'Wyckoff Positions': 'ce', - 'atom_labels': ['Al', - 'Al', - 'Al', - 'Al', - 'O', - 'O', - 'O', - 'O', - 'O', - 'O'], + 'aflow_prototype_id': 'A2B3_hR10_167_c_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B3_hR10_167_c_e.html', + 'atom_labels': ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O'], 'atom_positions': [[2.6420225e-10, 2.6420225e-10, 2.6420225e-10], [-2.6420225e-10, -2.6420225e-10, -2.6420225e-10], [1.1078675000000001e-10, @@ -8449,16 +8211,17 @@ structure_types_by_spacegroup = { [3.6213980000000004e-10, 3.6213980000000004e-10, 2.56984e-11]], - 'normalized_wyckoff': {'c': {'X_1': 2}, 'e': {'X_0': 3}}}, - {'aflow_prototype_id': 'ABC3_hR10_167_a_b_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC3_hR10_167_a_b_e.CaCO3.html', - 'Notes': 'calcite', + 'normalized_wyckoff': {'c': {'X_1': 2}, 'e': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_0': 2}, 'e': {'X_1': 1}}}, + {'Notes': 'calcite', 'Pearsons Symbol': 'hR10', 'Prototype': 'CCaO3', 'Space Group': 'R3c', 'Space Group Number': 167, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abe', + 'aflow_prototype_id': 'ABC3_hR10_167_a_b_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC3_hR10_167_a_b_e.CaCO3.html', 'atom_labels': ['Ca', 'Ca', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 8.50934427e-10], @@ -8471,13 +8234,9 @@ structure_types_by_spacegroup = { 6.0510839e-11, 4.2546721300000004e-10], [0.0, -1.21021677e-10, 4.2546721300000004e-10], - [-1.82730828e-10, - -6.0510839e-11, - 7.09112022e-10], + [-1.82730828e-10, -6.0510839e-11, 7.09112022e-10], [3.896149e-11, 1.88504958e-10, 7.09112022e-10], - [1.43769337e-10, - -1.27994119e-10, - 7.09112022e-10]], + [1.43769337e-10, -1.27994119e-10, 7.09112022e-10]], 'lattice_vectors': [[2.87538675e-10, 0.0, 5.672896180000001e-10], [-1.43769337e-10, 2.49015797e-10, @@ -8487,26 +8246,20 @@ structure_types_by_spacegroup = { 5.672896180000001e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_2': 1}, + 'e': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_1': 2}, + 'b': {'X_2': 2}, 'e': {'X_0': 3}}}, - {'aflow_prototype_id': 'ABC3_hR10_167_a_b_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC3_hR10_167_a_b_e.LiNbO3.html', - 'Notes': 'paraelectric phase', + {'Notes': 'paraelectric phase', 'Pearsons Symbol': 'hR10', 'Prototype': 'LiNbO3', 'Space Group': 'R3c', 'Space Group Number': 167, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abe', - 'atom_labels': ['Li', - 'Li', - 'Nb', - 'Nb', - 'O', - 'O', - 'O', - 'O', - 'O', - 'O'], + 'aflow_prototype_id': 'ABC3_hR10_167_a_b_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC3_hR10_167_a_b_e.LiNbO3.html', + 'atom_labels': ['Li', 'Li', 'Nb', 'Nb', 'O', 'O', 'O', 'O', 'O', 'O'], 'atom_positions': [[1.32125e-10, 2.5000000000000004e-26, 9.622e-11], [3.96375e-10, 7.500000000000001e-26, 2.8866e-10], [0.0, 0.0, 0.0], @@ -8528,30 +8281,20 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.6425e-10, -4.57694425900076e-10, 0.0], [2.6425e-10, 4.57694425900076e-10, 0.0], [0.0, 1e-25, 3.8488e-10]]}], - 180: [{'aflow_prototype_id': 'AB2_hP9_180_d_j', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP9_180_d_j.html', - 'Notes': '-', + 180: [{'Notes': '-', 'Pearsons Symbol': 'hP9', 'Prototype': 'CrSi2', 'Space Group': 'P6222', 'Space Group Number': 180, 'Strukturbericht Designation': 'C40', 'Wyckoff Positions': 'dj', - 'atom_labels': ['Ta', - 'Ta', - 'Ta', - 'Ge', - 'Ge', - 'Ge', - 'Ge', - 'Ge', - 'Ge'], + 'aflow_prototype_id': 'AB2_hP9_180_d_j', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP9_180_d_j.html', + 'atom_labels': ['Ta', 'Ta', 'Ta', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'], 'atom_positions': [[1.2345e-10, -2.13821672e-10, 3.3650000000000003e-10], - [1.2345e-10, - 2.13821672e-10, - 1.1216666900000001e-10], + [1.2345e-10, 2.13821672e-10, 1.1216666900000001e-10], [2.469e-10, 0.0, 5.60833331e-10], [1.214748e-10, 7.0133508e-11, @@ -8570,16 +8313,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.469e-10, -4.27643344e-10, 0.0], [2.469e-10, 4.27643344e-10, 0.0], [0.0, 0.0, 6.730000000000001e-10]], - 'normalized_wyckoff': {'c': {'X_1': 1}, 'i': {'X_0': 2}}}, - {'aflow_prototype_id': 'A2B_hP18_180_fi_bd', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP18_180_fi_bd.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_1': 1}, 'i': {'X_0': 2}}, + 'normalized_wysytax': {'d': {'X_1': 1}, 'j': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'hP18', 'Prototype': 'Mg2Ni', 'Space Group': 'P6222', 'Space Group Number': 180, 'Strukturbericht Designation': 'Ca', 'Wyckoff Positions': 'bcfi', + 'aflow_prototype_id': 'A2B_hP18_180_fi_bd', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP18_180_fi_bd.html', 'atom_labels': ['Ni', 'Ni', 'Ni', @@ -8626,18 +8370,22 @@ structure_types_by_spacegroup = { [2.60535e-10, 4.51259857e-10, 0.0], [0.0, 0.0, 1.32437e-09]], 'normalized_wyckoff': {'b': {'X_1': 1}, + 'c': {'X_1': 1}, + 'f': {'X_0': 2}, + 'i': {'X_0': 2}}, + 'normalized_wysytax': {'b': {'X_1': 1}, 'c': {'X_1': 1}, 'f': {'X_0': 2}, 'i': {'X_0': 2}}}, - {'aflow_prototype_id': 'A2B_hP9_180_j_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_180_j_c.html', - 'Notes': 'high quartz', + {'Notes': 'high quartz', 'Pearsons Symbol': 'hP9', 'Prototype': 'O2Si (beta)', 'Space Group': 'P6222', 'Space Group Number': 180, 'Strukturbericht Designation': 'C8', 'Wyckoff Positions': 'cj', + 'aflow_prototype_id': 'A2B_hP9_180_j_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_180_j_c.html', 'atom_labels': ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'], 'atom_positions': [[6.122369327155586e-10, -2.841401493202755e-10, @@ -8668,23 +8416,23 @@ structure_types_by_spacegroup = { 9.937564003333234e-10]], 'lattice_vectors': [[2.49885e-10, -4.32813516049349e-10, 0.0], [2.49885e-10, 4.32813516049349e-10, 0.0], - [0.0, 0.0, 5.4601e-10]]}], - 182: [{'aflow_prototype_id': 'AB3_hP8_182_c_g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_hP8_182_c_g.html', - 'Notes': 'bainite', + [0.0, 0.0, 5.4601e-10]], + 'normalized_wyckoff': {'c': {'X_1': 1}, 'j': {'X_0': 2}}, + 'normalized_wysytax': {'c': {'X_1': 1}, 'j': {'X_0': 2}}}], + 182: [{'Notes': 'bainite', 'Pearsons Symbol': 'hP8', 'Prototype': 'CFe3', 'Space Group': 'P6322', 'Space Group Number': 182, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'dg', + 'aflow_prototype_id': 'AB3_hP8_182_c_g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_hP8_182_c_g.html', 'atom_labels': ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'], 'atom_positions': [[2.42535e-10, 1.4002764753790283e-10, 1.0513500000000001e-10], - [2.42535e-10, - -1.4002764753790283e-10, - 3.15405e-10], + [2.42535e-10, -1.4002764753790283e-10, 3.15405e-10], [7.87996215e-11, 1.3648494805519114e-10, 0.0], [1.6373537849999997e-10, 2.8359799455850883e-10, @@ -8698,16 +8446,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.42535e-10, -4.200829426137e-10, 0.0], [2.42535e-10, 4.200829426137e-10, 0.0], [0.0, 0.0, 4.2054e-10]], - 'normalized_wyckoff': {'c': {'X_1': 1}, 'g': {'X_0': 3}}}], - 186: [{'aflow_prototype_id': 'A5B3C_hP18_186_2a3b_2ab_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B3C_hP18_186_2a3b_2ab_b.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_1': 1}, 'g': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_1': 1}, 'g': {'X_0': 3}}}], + 186: [{'Notes': '-', 'Pearsons Symbol': 'hP18', 'Prototype': 'Al5C3N', 'Space Group': 'P63mc', 'Space Group Number': 186, 'Strukturbericht Designation': 'E94', 'Wyckoff Positions': 'a4b5', + 'aflow_prototype_id': 'A5B3C_hP18_186_2a3b_2ab_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B3C_hP18_186_2a3b_2ab_b.html', 'atom_labels': ['Al', 'Al', 'Al', @@ -8731,18 +8480,12 @@ structure_types_by_spacegroup = { [1.64e-10, 9.4685444e-11, 9.58975e-11], [1.64e-10, -9.4685444e-11, 1.1733975e-09], [1.64e-10, 9.4685444e-11, 9.826800000000002e-10], - [1.64e-10, - -9.4685444e-11, - 2.0601800000000002e-09], + [1.64e-10, -9.4685444e-11, 2.0601800000000002e-09], [0.0, 0.0, 7.434750000000001e-10], [0.0, 0.0, 1.8209750000000001e-09], [1.64e-10, 9.4685444e-11, 5.172e-10], - [1.64e-10, - -9.4685444e-11, - 1.5946999999999999e-09], - [1.64e-10, - 9.4685444e-11, - 2.8661500000000005e-10], + [1.64e-10, -9.4685444e-11, 1.5946999999999999e-09], + [1.64e-10, 9.4685444e-11, 2.8661500000000005e-10], [1.64e-10, -9.4685444e-11, 1.364115e-09], [0.0, 0.0, 3.017e-12], [0.0, 0.0, 1.080517e-09], @@ -8754,16 +8497,18 @@ structure_types_by_spacegroup = { [1.64e-10, 2.84056332e-10, 0.0], [0.0, 0.0, 2.155e-09]], 'normalized_wyckoff': {'a': {'X_0': 2, 'X_1': 1, 'X_2': 1}, + 'b': {'X_0': 3, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 2, 'X_1': 1, 'X_2': 1}, 'b': {'X_0': 3, 'X_1': 2}}}, - {'aflow_prototype_id': 'AB_hP4_186_b_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP4_186_b_a.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP4', 'Prototype': 'BN', 'Space Group': 'P63mc', 'Space Group Number': 186, 'Strukturbericht Designation': 'B12', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_hP4_186_b_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP4_186_b_a.html', 'atom_labels': ['B', 'B', 'N', 'N'], 'atom_positions': [[1.2550000000000003e-10, 7.245745878329946e-11, @@ -8776,16 +8521,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.255e-10, -2.17372376349894e-10, 0.0], [1.255e-10, 2.17372376349894e-10, 0.0], [0.0, 0.0, 6.7e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, - {'aflow_prototype_id': 'A_hP4_186_ab', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP4_186_ab.html', - 'Notes': 'buckled graphite', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, + {'Notes': 'buckled graphite', 'Pearsons Symbol': 'hP4', 'Prototype': 'C', 'Space Group': 'P63mc', 'Space Group Number': 186, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'A_hP4_186_ab', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP4_186_ab.html', 'atom_labels': ['C', 'C', 'C', 'C'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 3.4000000000000007e-10], @@ -8798,16 +8544,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.235e-10, -2.139082747348e-10, 0.0], [1.235e-10, 2.139082747348e-10, 0.0], [0.0, 0.0, 6.8e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_0': 1}}}, - {'aflow_prototype_id': 'AB_hP12_186_a2b_a2b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP12_186_a2b_a2b.html', - 'Notes': 'moissanite-6H', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_0': 1}}}, + {'Notes': 'moissanite-6H', 'Pearsons Symbol': 'hP12', 'Prototype': 'CSi', 'Space Group': 'P63mc', 'Space Group Number': 186, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a2b4', + 'aflow_prototype_id': 'AB_hP12_186_a2b_a2b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP12_186_a2b_a2b.html', 'atom_labels': ['C', 'C', 'C', @@ -8852,16 +8599,18 @@ structure_types_by_spacegroup = { [1.540645e-10, 2.66847541642695e-10, 0.0], [0.0, 0.0, 1.511976e-09]], 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1}, + 'b': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1, 'X_1': 1}, 'b': {'X_0': 2, 'X_1': 2}}}, - {'aflow_prototype_id': 'AB_hP8_186_ab_ab', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP8_186_ab_ab.html', - 'Notes': 'moissanite-4H', + {'Notes': 'moissanite-4H', 'Pearsons Symbol': 'hP8', 'Prototype': 'CSi', 'Space Group': 'P63mc', 'Space Group Number': 186, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'a2b2', + 'aflow_prototype_id': 'AB_hP8_186_ab_ab', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP8_186_ab_ab.html', 'atom_labels': ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'], 'atom_positions': [[0.0, 0.0, 1.8943036199999998e-10], [0.0, 0.0, 6.93670362e-10], @@ -8883,16 +8632,18 @@ structure_types_by_spacegroup = { [1.540255e-10, 2.667799916612e-10, 0.0], [0.0, 0.0, 1.00848e-09]], 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1}, + 'b': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1, 'X_1': 1}, 'b': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'AB_hP4_186_b_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP4_186_b_b.html', - 'Notes': 'wurtzite', + {'Notes': 'wurtzite', 'Pearsons Symbol': 'hP4', 'Prototype': 'SZn', 'Space Group': 'P63mc', 'Space Group Number': 186, 'Strukturbericht Designation': 'B4', 'Wyckoff Positions': 'b2', + 'aflow_prototype_id': 'AB_hP4_186_b_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP4_186_b_b.html', 'atom_labels': ['Zn', 'Zn', 'S', 'S'], 'atom_positions': [[1.91135e-10, 1.1035184370156889e-10, @@ -8901,22 +8652,21 @@ structure_types_by_spacegroup = { -1.1035184370156889e-10, 5.476860360000001e-10], [1.91135e-10, 1.1035184370156889e-10, 0.0], - [1.91135e-10, - -1.1035184370156889e-10, - 3.13035e-10]], + [1.91135e-10, -1.1035184370156889e-10, 3.13035e-10]], 'lattice_vectors': [[1.91135e-10, -3.310555311047e-10, 0.0], [1.91135e-10, 3.310555311047e-10, 0.0], [0.0, 0.0, 6.2607e-10]], - 'normalized_wyckoff': {'b': {'X_0': 1, 'X_1': 1}}}], - 187: [{'aflow_prototype_id': 'ABC_hP3_187_a_d_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_hP3_187_a_d_f.html', - 'Notes': '-', + 'normalized_wyckoff': {'b': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'b': {'X_0': 1, 'X_1': 1}}}], + 187: [{'Notes': '-', 'Pearsons Symbol': 'hP3', 'Prototype': 'BaPtSb', 'Space Group': 'P6m2', 'Space Group Number': 187, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'adf', + 'aflow_prototype_id': 'ABC_hP3_187_a_d_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_hP3_187_a_d_f.html', 'atom_labels': ['Ba', 'Pt', 'Sb'], 'atom_positions': [[0.0, 0.0, 0.0], [2.2675000000000002e-10, @@ -8934,36 +8684,38 @@ structure_types_by_spacegroup = { [0.0, 0.0, 4.884000000000001e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, 'd': {'X_1': 1}, - 'e': {'X_2': 1}}}, - {'aflow_prototype_id': 'AB_hP2_187_d_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP2_187_d_a.html', - 'Notes': '-', + 'e': {'X_2': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, + 'd': {'X_1': 1}, + 'f': {'X_2': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hP2', 'Prototype': 'CW', 'Space Group': 'P6m2', 'Space Group Number': 187, 'Strukturbericht Designation': 'Bh', 'Wyckoff Positions': 'af', + 'aflow_prototype_id': 'AB_hP2_187_d_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP2_187_d_a.html', 'atom_labels': ['W', 'C'], 'atom_positions': [[0.0, 0.0, 0.0], [1.453e-10, -8.3888994e-11, 1.4185e-10]], 'lattice_vectors': [[1.453e-10, -2.5166698200000005e-10, 0.0], [1.453e-10, 2.5166698200000005e-10, 0.0], [0.0, 0.0, 2.837e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'f': {'X_1': 1}}}], - 189: [{'aflow_prototype_id': 'A2B_hP9_189_fg_bc', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_189_fg_bc.html', - 'Notes': 'revised structure', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'f': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'f': {'X_1': 1}}}], + 189: [{'Notes': 'revised structure', 'Pearsons Symbol': 'hP9', 'Prototype': 'Fe2P', 'Space Group': 'P62m', 'Space Group Number': 189, 'Strukturbericht Designation': 'C22', 'Wyckoff Positions': 'bcfg', + 'aflow_prototype_id': 'A2B_hP9_189_fg_bc', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP9_189_fg_bc.html', 'atom_labels': ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P'], - 'atom_positions': [[7.605000000000001e-11, - 1.3172246391561322e-10, - 0.0], + 'atom_positions': [[7.605000000000001e-11, 1.3172246391561322e-10, 0.0], [7.605000000000001e-11, -1.3172246391561322e-10, 0.0], @@ -8985,15 +8737,15 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.925e-10, -5.06624861213897e-10, 0.0], [2.925e-10, 5.06624861213897e-10, 0.0], [0.0, 0.0, 3.45e-10]]}], - 191: [{'aflow_prototype_id': 'AB2_hP3_191_a_d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP3_191_a_d.html', - 'Notes': 'hexagonal omega', + 191: [{'Notes': 'hexagonal omega', 'Pearsons Symbol': 'hP3', 'Prototype': 'AlB2', 'Space Group': 'P6/mmm', 'Space Group Number': 191, 'Strukturbericht Designation': 'C32', 'Wyckoff Positions': 'ad', + 'aflow_prototype_id': 'AB2_hP3_191_a_d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP3_191_a_d.html', 'atom_labels': ['Al', 'B', 'B'], 'atom_positions': [[0.0, 0.0, 0.0], [1.5025e-10, 8.6746878e-11, 1.6285e-10], @@ -9001,16 +8753,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.5025e-10, -2.60240634e-10, 0.0], [1.5025e-10, 2.60240634e-10, 0.0], [0.0, 0.0, 3.257e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB4C_hP6_191_a_h_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4C_hP6_191_a_h_b.html', - 'Notes': 'doubled omega', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_0': 2}}}, + {'Notes': 'doubled omega', 'Pearsons Symbol': 'hP6', 'Prototype': 'AlB4Mg', 'Space Group': 'P6/mmm', 'Space Group Number': 191, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abh', + 'aflow_prototype_id': 'AB4C_hP6_191_a_h_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4C_hP6_191_a_h_b.html', 'atom_labels': ['Al', 'Mg', 'B', 'B', 'B', 'B'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 3.35624e-10], @@ -9030,17 +8783,20 @@ structure_types_by_spacegroup = { [1.5221800000000003e-10, 2.6364931e-10, 0.0], [0.0, 0.0, 6.71248e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'b': {'X_2': 1}, + 'h': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_2': 1}, 'h': {'X_0': 4}}}, - {'aflow_prototype_id': 'AB5_hP6_191_a_cg', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB5_hP6_191_a_cg.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP6', 'Prototype': 'CaCu5', 'Space Group': 'P6/mmm', 'Space Group Number': 191, 'Strukturbericht Designation': 'D2d', 'Wyckoff Positions': 'acg', + 'aflow_prototype_id': 'AB5_hP6_191_a_cg', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB5_hP6_191_a_cg.html', 'atom_labels': ['Ca', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'], 'atom_positions': [[0.0, 0.0, 0.0], [2.541e-10, 1.46704703e-10, 0.0], @@ -9057,16 +8813,19 @@ structure_types_by_spacegroup = { [0.0, 0.0, 4.0780000000000003e-10]], 'normalized_wyckoff': {'b': {'X_1': 1}, 'd': {'X_0': 2}, - 'f': {'X_0': 3}}}, - {'aflow_prototype_id': 'AB_hP6_191_f_ad', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP6_191_f_ad.html', - 'Notes': '-', + 'f': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'c': {'X_0': 2}, + 'g': {'X_0': 3}}}, + {'Notes': '-', 'Pearsons Symbol': 'hP6', 'Prototype': 'CoSn', 'Space Group': 'P6/mmm', 'Space Group Number': 191, 'Strukturbericht Designation': 'B35', 'Wyckoff Positions': 'adf', + 'aflow_prototype_id': 'AB_hP6_191_f_ad', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP6_191_f_ad.html', 'atom_labels': ['Sn', 'Sn', 'Sn', 'Co', 'Co', 'Co'], 'atom_positions': [[0.0, 0.0, 0.0], [2.634e-10, 1.52074061e-10, 2.1245e-10], @@ -9078,17 +8837,20 @@ structure_types_by_spacegroup = { [2.634e-10, 4.5622218300000003e-10, 0.0], [0.0, 0.0, 4.249e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, + 'd': {'X_0': 2}, + 'f': {'X_1': 3}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'd': {'X_0': 2}, 'f': {'X_1': 3}}}, - {'aflow_prototype_id': 'A2B_hP6_191_h_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP6_191_h_e.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP6', 'Prototype': 'Cu2Te', 'Space Group': 'P6/mmm', 'Space Group Number': 191, 'Strukturbericht Designation': 'Ch', 'Wyckoff Positions': 'ch', + 'aflow_prototype_id': 'A2B_hP6_191_h_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP6_191_h_e.html', 'atom_labels': ['Te', 'Te', 'Cu', 'Cu', 'Cu', 'Cu'], 'atom_positions': [[0.0, 0.0, 2.225844e-10], [0.0, 0.0, -2.225844e-10], @@ -9111,16 +8873,17 @@ structure_types_by_spacegroup = { 3.6693496400000004e-10, 0.0], [0.0, 0.0, 7.274e-10]], - 'normalized_wyckoff': {'e': {'X_1': 1}, 'h': {'X_0': 2}}}, - {'aflow_prototype_id': 'A_hP1_191_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP1_191_a.html', - 'Notes': 'simple hexagonal', + 'normalized_wyckoff': {'e': {'X_1': 1}, 'h': {'X_0': 2}}, + 'normalized_wysytax': {'e': {'X_1': 1}, 'h': {'X_0': 2}}}, + {'Notes': 'simple hexagonal', 'Pearsons Symbol': 'hP1', 'Prototype': 'HgSn6-10 (gamma)', 'Space Group': 'P6/mmm', 'Space Group Number': 191, 'Strukturbericht Designation': 'Af', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_hP1_191_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP1_191_a.html', 'atom_labels': ['Au'], 'atom_positions': [[0.0, 0.0, 0.0]], 'lattice_vectors': [[1.6050000000000001e-10, @@ -9130,16 +8893,17 @@ structure_types_by_spacegroup = { 2.7799415500000004e-10, 0.0], [0.0, 0.0, 2.9900000000000005e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}, - {'aflow_prototype_id': 'A3B_hP4_191_bc_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_hP4_191_bc_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hP4', 'Prototype': 'Li3N', 'Space Group': 'P6/mmm', 'Space Group Number': 191, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abc', + 'aflow_prototype_id': 'A3B_hP4_191_bc_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_hP4_191_bc_a.html', 'atom_labels': ['N', 'Li', 'Li', 'Li'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.945e-10], @@ -9153,45 +8917,47 @@ structure_types_by_spacegroup = { 0.0], [0.0, 0.0, 3.89e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'b': {'X_0': 1}, + 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_0': 1}, 'c': {'X_0': 2}}}], - 194: [{'aflow_prototype_id': 'ABC2_hP8_194_d_a_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_hP8_194_d_a_f.html', - 'Notes': 'some MAX phase', + 194: [{'Notes': 'some MAX phase', 'Pearsons Symbol': 'hP8', 'Prototype': 'AlCCr2', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'adf', + 'aflow_prototype_id': 'ABC2_hP8_194_d_a_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC2_hP8_194_d_a_f.html', 'atom_labels': ['C', 'C', 'Al', 'Al', 'Cr', 'Cr', 'Cr', 'Cr'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 6.410000000000001e-10], - [1.43e-10, - -8.2561088e-11, - 3.2050000000000003e-10], + [1.43e-10, -8.2561088e-11, 3.2050000000000003e-10], [1.43e-10, 8.2561088e-11, 9.615e-10], [1.43e-10, 8.2561088e-11, 1.10252e-10], - [1.43e-10, - -8.2561088e-11, - 7.512520000000001e-10], + [1.43e-10, -8.2561088e-11, 7.512520000000001e-10], [1.43e-10, -8.2561088e-11, -1.10252e-10], [1.43e-10, 8.2561088e-11, 5.30748e-10]], 'lattice_vectors': [[1.43e-10, -2.47683265e-10, 0.0], [1.43e-10, 2.47683265e-10, 0.0], [0.0, 0.0, 1.2820000000000001e-09]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'd': {'X_2': 1}, + 'f': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_2': 1}, 'f': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB3C4_hP16_194_c_af_ef', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C4_hP16_194_c_af_ef.html', - 'Notes': 'MAX phase', + {'Notes': 'MAX phase', 'Pearsons Symbol': 'hP16', 'Prototype': 'AlN3Ti4', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'acef2', + 'aflow_prototype_id': 'AB3C4_hP16_194_c_af_ef', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C4_hP16_194_c_af_ef.html', 'atom_labels': ['N', 'N', 'Al', @@ -9220,9 +8986,7 @@ structure_types_by_spacegroup = { [0.0, 0.0, 1.5292299600000001e-09], [0.0, 0.0, -3.6062996e-10], [0.0, 0.0, 8.0797004e-10], - [1.494e-10, - 8.625613e-11, - 1.4140060000000001e-09], + [1.494e-10, 8.625613e-11, 1.4140060000000001e-09], [1.494e-10, -8.625613e-11, 2.45406e-10], [1.494e-10, -8.625613e-11, 9.23194e-10], [1.494e-10, 8.625613e-11, -2.45406e-10]], @@ -9230,18 +8994,22 @@ structure_types_by_spacegroup = { [1.494e-10, 2.58768391e-10, 0.0], [0.0, 0.0, 2.3372e-09]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'c': {'X_2': 1}, + 'e': {'X_0': 2}, + 'f': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_2': 1}, 'e': {'X_0': 2}, 'f': {'X_0': 2, 'X_1': 2}}}, - {'aflow_prototype_id': 'AB3_hP8_194_c_bf', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_hP8_194_c_bf.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP8', 'Prototype': 'AsNa3', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'D018', 'Wyckoff Positions': 'bcf', + 'aflow_prototype_id': 'AB3_hP8_194_c_bf', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_hP8_194_c_bf.html', 'atom_labels': ['As', 'As', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'], 'atom_positions': [[2.544e-10, 1.46877911e-10, 2.2455e-10], [2.544e-10, -1.46877911e-10, 6.7365e-10], @@ -9255,37 +9023,39 @@ structure_types_by_spacegroup = { [2.544e-10, 4.40633725e-10, 0.0], [0.0, 0.0, 8.982e-10]], 'normalized_wyckoff': {'b': {'X_0': 1}, + 'c': {'X_1': 1}, + 'f': {'X_0': 2}}, + 'normalized_wysytax': {'b': {'X_0': 1}, 'c': {'X_1': 1}, 'f': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB_hP4_194_c_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP4_194_c_a.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP4', 'Prototype': 'AsNi', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'B81', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'AB_hP4_194_c_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP4_194_c_a.html', 'atom_labels': ['Ni', 'Ni', 'As', 'As'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.517e-10], [1.8095e-10, 1.0447153300000001e-10, 1.2585e-10], - [1.8095e-10, - -1.0447153300000001e-10, - 3.7755e-10]], + [1.8095e-10, -1.0447153300000001e-10, 3.7755e-10]], 'lattice_vectors': [[1.8095e-10, -3.13414594e-10, 0.0], [1.8095e-10, 3.13414594e-10, 0.0], [0.0, 0.0, 5.034e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_1': 1}}}, - {'aflow_prototype_id': 'AB_hP8_194_ad_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP8_194_ad_f.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hP8', 'Prototype': 'AsTi', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'Bi', 'Wyckoff Positions': 'adf', + 'aflow_prototype_id': 'AB_hP8_194_ad_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP8_194_ad_f.html', 'atom_labels': ['As', 'As', 'As', 'As', 'Ti', 'Ti', 'Ti', 'Ti'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 6.032e-10], @@ -9299,47 +9069,45 @@ structure_types_by_spacegroup = { [1.821e-10, 3.15406452e-10, 0.0], [0.0, 0.0, 1.2064e-09]], 'normalized_wyckoff': {'a': {'X_0': 1}, + 'd': {'X_0': 1}, + 'f': {'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'd': {'X_0': 1}, 'f': {'X_1': 2}}}, - {'aflow_prototype_id': 'ABC_hP6_194_c_d_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_hP6_194_c_d_a.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP6', 'Prototype': 'BCLi', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ac2', + 'aflow_prototype_id': 'ABC_hP6_194_c_d_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_hP6_194_c_d_a.html', 'atom_labels': ['Li', 'Li', 'B', 'B', 'C', 'C'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 3.529e-10], - [1.3750000000000002e-10, - 7.9385662e-11, - 1.7645e-10], - [1.3750000000000002e-10, - -7.9385662e-11, - 5.2935e-10], - [1.3750000000000002e-10, - -7.9385662e-11, - 1.7645e-10], - [1.3750000000000002e-10, - 7.9385662e-11, - 5.2935e-10]], + [1.3750000000000002e-10, 7.9385662e-11, 1.7645e-10], + [1.3750000000000002e-10, -7.9385662e-11, 5.2935e-10], + [1.3750000000000002e-10, -7.9385662e-11, 1.7645e-10], + [1.3750000000000002e-10, 7.9385662e-11, 5.2935e-10]], 'lattice_vectors': [[1.3750000000000002e-10, -2.38156986e-10, 0.0], [1.3750000000000002e-10, 2.38156986e-10, 0.0], [0.0, 0.0, 7.058e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, + 'c': {'X_1': 1}, + 'd': {'X_2': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_1': 1}, 'd': {'X_2': 1}}}, - {'aflow_prototype_id': 'AB_hP4_194_c_d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP4_194_c_d.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP4', 'Prototype': 'BN', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'Bk', 'Wyckoff Positions': 'cd', + 'aflow_prototype_id': 'AB_hP4_194_c_d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP4_194_c_d.html', 'atom_labels': ['B', 'B', 'N', 'N'], 'atom_positions': [[1.2519950000000001e-10, 7.228396502740813e-11, @@ -9356,16 +9124,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.251995e-10, -2.1685189508222e-10, 0.0], [1.251995e-10, 2.1685189508222e-10, 0.0], [0.0, 0.0, 6.6612e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}, 'd': {'X_1': 1}}}, - {'aflow_prototype_id': 'A5B2_hP14_194_abdf_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B2_hP14_194_abdf_f.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}, 'd': {'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'd': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'hP14', 'Prototype': 'B5W2', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'D8h', 'Wyckoff Positions': 'abdf2', + 'aflow_prototype_id': 'A5B2_hP14_194_abdf_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B2_hP14_194_abdf_f.html', 'atom_labels': ['B', 'B', 'B', @@ -9392,26 +9161,28 @@ structure_types_by_spacegroup = { [1.491e-10, 8.6082925e-11, 7.32336e-10], [1.491e-10, 8.6082925e-11, 1.92793e-10], [1.491e-10, -8.6082925e-11, -1.92793e-10], - [1.491e-10, - -8.6082925e-11, - 8.862930000000001e-10], + [1.491e-10, -8.6082925e-11, 8.862930000000001e-10], [1.491e-10, 8.6082925e-11, 5.00707e-10]], 'lattice_vectors': [[1.491e-10, -2.58248775e-10, 0.0], [1.491e-10, 2.58248775e-10, 0.0], [0.0, 0.0, 1.387e-09]], 'normalized_wyckoff': {'a': {'X_0': 1}, + 'b': {'X_0': 1}, + 'd': {'X_0': 1}, + 'f': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_0': 1}, 'd': {'X_0': 1}, 'f': {'X_0': 2, 'X_1': 2}}}, - {'aflow_prototype_id': 'A_hP4_194_bc', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP4_194_bc.html', - 'Notes': 'graphite', + {'Notes': 'graphite', 'Pearsons Symbol': 'hP4', 'Prototype': 'C', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'A9', 'Wyckoff Positions': 'bc', + 'aflow_prototype_id': 'A_hP4_194_bc', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP4_194_bc.html', 'atom_labels': ['C', 'C', 'C', 'C'], 'atom_positions': [[0.0, 0.0, 1.6777500000000002e-10], [0.0, 0.0, 5.03325e-10], @@ -9422,16 +9193,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.232e-10, -2.13388659492486e-10, 0.0], [1.232e-10, 2.13388659492486e-10, 0.0], [0.0, 0.0, 6.711e-10]], - 'normalized_wyckoff': {'b': {'X_0': 1}, 'c': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_hP4_194_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP4_194_f.html', - 'Notes': 'lonsdaleite', + 'normalized_wyckoff': {'b': {'X_0': 1}, 'c': {'X_0': 1}}, + 'normalized_wysytax': {'b': {'X_0': 1}, 'c': {'X_0': 1}}}, + {'Notes': 'lonsdaleite', 'Pearsons Symbol': 'hP4', 'Prototype': 'C', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'f', + 'aflow_prototype_id': 'A_hP4_194_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP4_194_f.html', 'atom_labels': ['C', 'C', 'C', 'C'], 'atom_positions': [[1.254e-10, 7.239972375636814e-11, @@ -9448,16 +9220,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.254e-10, -2.171991712691e-10, 0.0], [1.254e-10, 2.171991712691e-10, 0.0], [0.0, 0.0, 4.183e-10]], - 'normalized_wyckoff': {'f': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_hP6_194_h', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP6_194_h.html', - 'Notes': '3-member ring', + 'normalized_wyckoff': {'f': {'X_0': 1}}, + 'normalized_wysytax': {'f': {'X_0': 1}}}, + {'Notes': '3-member ring', 'Pearsons Symbol': 'hP6', 'Prototype': 'C (3-ring)', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'h', + 'aflow_prototype_id': 'A_hP6_194_h', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP6_194_h.html', 'atom_labels': ['C', 'C', 'C', 'C', 'C', 'C'], 'atom_positions': [[1.4447241861255155e-10, 1.7087975555866427e-10, @@ -9477,23 +9250,20 @@ structure_types_by_spacegroup = { [2.959724186125503e-10, -1.7087975555866047e-10, 1.8792469247047728e-10]], - 'lattice_vectors': [[2.20222418612552e-10, - -3.81436418002642e-10, - 0.0], - [2.20222418612552e-10, - 3.81436418002642e-10, - 0.0], + 'lattice_vectors': [[2.20222418612552e-10, -3.81436418002642e-10, 0.0], + [2.20222418612552e-10, 3.81436418002642e-10, 0.0], [0.0, 0.0, 2.50566256627303e-10]], - 'normalized_wyckoff': {'h': {'X_0': 1}}}, - {'aflow_prototype_id': 'AB_hP12_194_af_bf', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP12_194_af_bf.html', - 'Notes': 'some MAX phase', + 'normalized_wyckoff': {'h': {'X_0': 1}}, + 'normalized_wysytax': {'h': {'X_0': 1}}}, + {'Notes': 'some MAX phase', 'Pearsons Symbol': 'hP12', 'Prototype': 'CMo', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abf2', + 'aflow_prototype_id': 'AB_hP12_194_af_bf', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP12_194_af_bf.html', 'atom_labels': ['C', 'C', 'Mo', @@ -9520,25 +9290,26 @@ structure_types_by_spacegroup = { [1.505e-10, -8.689121600000001e-11, 8.517630000000001e-10], - [1.505e-10, - -8.689121600000001e-11, - -1.21263e-10], + [1.505e-10, -8.689121600000001e-11, -1.21263e-10], [1.505e-10, 8.689121600000001e-11, 6.09237e-10]], 'lattice_vectors': [[1.505e-10, -2.60673647e-10, 0.0], [1.505e-10, 2.60673647e-10, 0.0], [0.0, 0.0, 1.461e-09]], 'normalized_wyckoff': {'a': {'X_0': 1}, + 'b': {'X_1': 1}, + 'f': {'X_0': 2, 'X_1': 2}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}, 'f': {'X_0': 2, 'X_1': 2}}}, - {'aflow_prototype_id': 'AB2_hP6_194_b_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP6_194_b_f.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP6', 'Prototype': 'CaIn2', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'bf', + 'aflow_prototype_id': 'AB2_hP6_194_b_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP6_194_b_f.html', 'atom_labels': ['Ca', 'Ca', 'In', 'In', 'In', 'In'], 'atom_positions': [[0.0, 0.0, 1.9375e-10], [0.0, 0.0, 5.8125e-10], @@ -9549,16 +9320,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[2.4475e-10, -4.2391943500000004e-10, 0.0], [2.4475e-10, 4.2391943500000004e-10, 0.0], [0.0, 0.0, 7.75e-10]], - 'normalized_wyckoff': {'b': {'X_1': 1}, 'f': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB_hP12_194_df_ce', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP12_194_df_ce.html', - 'Notes': '-', + 'normalized_wyckoff': {'b': {'X_1': 1}, 'f': {'X_0': 2}}, + 'normalized_wysytax': {'b': {'X_1': 1}, 'f': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'hP12', 'Prototype': 'CuS', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'B18', 'Wyckoff Positions': 'c2d2e', + 'aflow_prototype_id': 'AB_hP12_194_df_ce', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_hP12_194_df_ce.html', 'atom_labels': ['S', 'S', 'Cu', @@ -9575,9 +9347,7 @@ structure_types_by_spacegroup = { [1.8785e-10, -1.08455248e-10, 1.2143250000000001e-09], - [1.8785e-10, - 1.08455248e-10, - 1.2143250000000001e-09], + [1.8785e-10, 1.08455248e-10, 1.2143250000000001e-09], [1.8785e-10, -1.08455248e-10, 4.04775e-10], [0.0, 0.0, 1.1171789999999999e-10], [0.0, 0.0, -1.1171789999999999e-10], @@ -9593,48 +9363,47 @@ structure_types_by_spacegroup = { [1.8785e-10, 3.25365744e-10, 0.0], [0.0, 0.0, 1.6191e-09]], 'normalized_wyckoff': {'c': {'X_0': 1}, + 'd': {'X_1': 1}, + 'e': {'X_0': 2}, + 'f': {'X_1': 2}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'd': {'X_1': 1}, 'e': {'X_0': 2}, 'f': {'X_1': 2}}}, - {'aflow_prototype_id': 'AB2_hP6_194_c_ad', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP6_194_c_ad.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP6', 'Prototype': 'InNi2', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'B82', 'Wyckoff Positions': 'acd', + 'aflow_prototype_id': 'AB2_hP6_194_c_ad', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP6_194_c_ad.html', 'atom_labels': ['Ni', 'Ni', 'In', 'In', 'Ni', 'Ni'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.5655e-10], - [2.0895e-10, - 1.2063734100000002e-10, - 1.28275e-10], - [2.0895e-10, - -1.2063734100000002e-10, - 3.84825e-10], - [2.0895e-10, - -1.2063734100000002e-10, - 1.28275e-10], - [2.0895e-10, - 1.2063734100000002e-10, - 3.84825e-10]], + [2.0895e-10, 1.2063734100000002e-10, 1.28275e-10], + [2.0895e-10, -1.2063734100000002e-10, 3.84825e-10], + [2.0895e-10, -1.2063734100000002e-10, 1.28275e-10], + [2.0895e-10, 1.2063734100000002e-10, 3.84825e-10]], 'lattice_vectors': [[2.0895e-10, -3.61912016e-10, 0.0], [2.0895e-10, 3.61912016e-10, 0.0], [0.0, 0.0, 5.131e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, + 'c': {'X_1': 1}, + 'd': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_1': 1}, 'd': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_hP4_194_ac', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP4_194_ac.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP4', 'Prototype': 'La (alpha)', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': "A3'", 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'A_hP4_194_ac', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP4_194_ac.html', 'atom_labels': ['La', 'La', 'La', 'La'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 0.0, 6.079500000000001e-10], @@ -9647,16 +9416,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[1.885e-10, -3.26491577e-10, 0.0], [1.885e-10, 3.26491577e-10, 0.0], [0.0, 0.0, 1.2159000000000001e-09]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_0': 1}}}, - {'aflow_prototype_id': 'A_hP2_194_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP2_194_c.html', - 'Notes': 'hcp', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_0': 1}}}, + {'Notes': 'hcp', 'Pearsons Symbol': 'hP2', 'Prototype': 'Mg', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'A3', 'Wyckoff Positions': 'c', + 'aflow_prototype_id': 'A_hP2_194_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_hP2_194_c.html', 'atom_labels': ['Mg', 'Mg'], 'atom_positions': [[1.6050000000000001e-10, 9.2664718e-11, @@ -9671,16 +9441,17 @@ structure_types_by_spacegroup = { 2.7799415500000004e-10, 0.0], [0.0, 0.0, 5.210000000000001e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}}}, - {'aflow_prototype_id': 'AB2_hP24_194_ef_fgh', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP24_194_ef_fgh.html', - 'Notes': 'hexagonal laves', + 'normalized_wyckoff': {'c': {'X_0': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}}}, + {'Notes': 'hexagonal laves', 'Pearsons Symbol': 'hP24', 'Prototype': 'MgNi2', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'C36', 'Wyckoff Positions': 'ef2gh', + 'aflow_prototype_id': 'AB2_hP24_194_ef_fgh', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP24_194_ef_fgh.html', 'atom_labels': ['Mg', 'Mg', 'Mg', @@ -9721,9 +9492,7 @@ structure_types_by_spacegroup = { [2.4075e-10, 1.3899707800000002e-10, 1.0420382710000001e-09], - [2.4075e-10, - 1.3899707800000002e-10, - 1.94862961e-10], + [2.4075e-10, 1.3899707800000002e-10, 1.94862961e-10], [2.4075e-10, -1.3899707800000002e-10, -1.94862961e-10], @@ -9739,9 +9508,7 @@ structure_types_by_spacegroup = { [1.20375e-10, -2.08495616e-10, 7.900000000000001e-10], - [1.20375e-10, - 2.08495616e-10, - 7.900000000000001e-10], + [1.20375e-10, 2.08495616e-10, 7.900000000000001e-10], [2.4075e-10, 0.0, 7.900000000000001e-10], [1.18846803e-10, 6.861623300000001e-11, @@ -9750,29 +9517,29 @@ structure_types_by_spacegroup = { 6.861623300000001e-11, 3.9500000000000003e-10], [0.0, -1.37232467e-10, 3.9500000000000003e-10], - [-1.18846803e-10, - -6.861623300000001e-11, - 1.185e-09], - [1.18846803e-10, - -6.861623300000001e-11, - 1.185e-09], + [-1.18846803e-10, -6.861623300000001e-11, 1.185e-09], + [1.18846803e-10, -6.861623300000001e-11, 1.185e-09], [0.0, 1.37232467e-10, 1.185e-09]], 'lattice_vectors': [[2.4075e-10, -4.16991232e-10, 0.0], [2.4075e-10, 4.16991232e-10, 0.0], [0.0, 0.0, 1.5800000000000001e-09]], 'normalized_wyckoff': {'e': {'X_1': 2}, + 'f': {'X_0': 2, 'X_1': 2}, + 'g': {'X_0': 3}, + 'h': {'X_0': 3}}, + 'normalized_wysytax': {'e': {'X_1': 2}, 'f': {'X_0': 2, 'X_1': 2}, 'g': {'X_0': 3}, 'h': {'X_0': 3}}}, - {'aflow_prototype_id': 'AB2_hP12_194_f_ah', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP12_194_f_ah.html', - 'Notes': 'hexagonal laves', + {'Notes': 'hexagonal laves', 'Pearsons Symbol': 'hP12', 'Prototype': 'MgZn2', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'C14', 'Wyckoff Positions': 'afh', + 'aflow_prototype_id': 'AB2_hP12_194_f_ah', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP12_194_f_ah.html', 'atom_labels': ['Zn', 'Zn', 'Zn', @@ -9801,27 +9568,26 @@ structure_types_by_spacegroup = { [2.59e-10, 4.4860115900000004e-10, 0.0], [0.0, 0.0, 8.52e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, + 'f': {'X_1': 2}, + 'h': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'f': {'X_1': 2}, 'h': {'X_0': 3}}}, - {'aflow_prototype_id': 'AB2_hP6_194_c_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP6_194_c_f.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'hP6', 'Prototype': 'MoS2', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'C7', 'Wyckoff Positions': 'cf', + 'aflow_prototype_id': 'AB2_hP6_194_c_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_hP6_194_c_f.html', 'atom_labels': ['Mo', 'Mo', 'S', 'S', 'S', 'S'], - 'atom_positions': [[1.5800000000000002e-10, - 9.1221343e-11, - 3.0725e-10], + 'atom_positions': [[1.5800000000000002e-10, 9.1221343e-11, 3.0725e-10], [1.5800000000000002e-10, -9.1221343e-11, 9.217499999999999e-10], - [1.5800000000000002e-10, - 9.1221343e-11, - 7.6198e-10], + [1.5800000000000002e-10, 9.1221343e-11, 7.6198e-10], [1.5800000000000002e-10, -9.1221343e-11, 1.4748000000000002e-10], @@ -9838,54 +9604,44 @@ structure_types_by_spacegroup = { 2.7366402800000004e-10, 0.0], [0.0, 0.0, 1.229e-09]], - 'normalized_wyckoff': {'c': {'X_1': 1}, 'f': {'X_0': 2}}}, - {'aflow_prototype_id': 'A3B_hP8_194_h_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_hP8_194_h_c.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_1': 1}, 'f': {'X_0': 2}}, + 'normalized_wysytax': {'c': {'X_1': 1}, 'f': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'hP8', 'Prototype': 'Ni3Sn', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'D019', 'Wyckoff Positions': 'ch', + 'aflow_prototype_id': 'A3B_hP8_194_h_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_hP8_194_h_c.html', 'atom_labels': ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Sn', 'Sn'], - 'atom_positions': [[1.277154e-10, - 7.373652056966712e-11, - 3.18525e-10], + 'atom_positions': [[1.277154e-10, 7.373652056966712e-11, 3.18525e-10], [2.6475000000000004e-10, 3.1108741016456577e-10, 3.18525e-10], - [1.277154e-10, - -7.373652056966712e-11, - 1.06175e-10], - [4.017846e-10, - 7.373652056966714e-11, - 3.18525e-10], + [1.277154e-10, -7.373652056966712e-11, 1.06175e-10], + [4.017846e-10, 7.373652056966714e-11, 3.18525e-10], [2.6475000000000004e-10, -3.1108741016456577e-10, 1.06175e-10], - [4.017846e-10, - -7.373652056966714e-11, - 1.06175e-10], - [2.6475e-10, - 1.5285348376796973e-10, - 1.06175e-10], - [2.6475e-10, - -1.5285348376796973e-10, - 3.18525e-10]], + [4.017846e-10, -7.373652056966714e-11, 1.06175e-10], + [2.6475e-10, 1.5285348376796973e-10, 1.06175e-10], + [2.6475e-10, -1.5285348376796973e-10, 3.18525e-10]], 'lattice_vectors': [[2.6475e-10, -4.585604513039e-10, 0.0], [2.6475e-10, 4.585604513039e-10, 0.0], [0.0, 0.0, 4.247e-10]], - 'normalized_wyckoff': {'c': {'X_1': 1}, 'h': {'X_0': 3}}}, - {'aflow_prototype_id': 'A2B_hP12_194_cg_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP12_194_cg_f.html', - 'Notes': 'beta tridymite', + 'normalized_wyckoff': {'c': {'X_1': 1}, 'h': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_1': 1}, 'h': {'X_0': 3}}}, + {'Notes': 'beta tridymite', 'Pearsons Symbol': 'hP12', 'Prototype': 'O2Si', 'Space Group': 'P63/mmc', 'Space Group Number': 194, 'Strukturbericht Designation': 'C10', 'Wyckoff Positions': 'cfg', + 'aflow_prototype_id': 'A2B_hP12_194_cg_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_hP12_194_cg_f.html', 'atom_labels': ['O', 'O', 'O', @@ -9928,17 +9684,20 @@ structure_types_by_spacegroup = { [2.526e-10, 4.37516033991899e-10, 0.0], [0.0, 0.0, 8.27e-10]], 'normalized_wyckoff': {'c': {'X_0': 1}, + 'f': {'X_1': 2}, + 'g': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'f': {'X_1': 2}, 'g': {'X_0': 3}}}], - 197: [{'aflow_prototype_id': 'A4B_cI40_197_cde_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B_cI40_197_cde_c.html', - 'Notes': '-', + 197: [{'Notes': '-', 'Pearsons Symbol': 'cI40', 'Prototype': 'Ga4Ni', 'Space Group': 'I23', 'Space Group Number': 197, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c2de', + 'aflow_prototype_id': 'A4B_cI40_197_cde_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B_cI40_197_cde_c.html', 'atom_labels': ['Ga', 'Ga', 'Ga', @@ -9964,15 +9723,9 @@ structure_types_by_spacegroup = { [-1.4060406e-10, 1.4060406e-10, -1.4060406e-10], [1.4060406e-10, -1.4060406e-10, -1.4060406e-10], [2.81966775e-10, 2.81966775e-10, 2.81966775e-10], - [-2.81966775e-10, - -2.81966775e-10, - 2.81966775e-10], - [-2.81966775e-10, - 2.81966775e-10, - -2.81966775e-10], - [2.81966775e-10, - -2.81966775e-10, - -2.81966775e-10], + [-2.81966775e-10, -2.81966775e-10, 2.81966775e-10], + [-2.81966775e-10, 2.81966775e-10, -2.81966775e-10], + [2.81966775e-10, -2.81966775e-10, -2.81966775e-10], [2.9705558e-10, 0.0, 0.0], [-2.9705558e-10, 0.0, 0.0], [0.0, 2.9705558e-10, 0.0], @@ -9993,16 +9746,19 @@ structure_types_by_spacegroup = { 4.2147500000000004e-10], [4.2147500000000004e-10, 4.2147500000000004e-10, - -4.2147500000000004e-10]]}], - 198: [{'aflow_prototype_id': 'AB_cP8_198_a_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP8_198_a_a.alpha-CO.html', - 'Notes': '-', + -4.2147500000000004e-10]], + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}, + 'd': {'X_0': 6}, + 'e': {'X_0': 6}}}], + 198: [{'Notes': '-', 'Pearsons Symbol': 'cP8', 'Prototype': 'CO', 'Space Group': 'P213', 'Space Group Number': 198, 'Strukturbericht Designation': 'B21', 'Wyckoff Positions': 'a2', + 'aflow_prototype_id': 'AB_cP8_198_a_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP8_198_a_a.alpha-CO.html', 'atom_labels': ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O'], 'atom_positions': [[3.378e-11, 3.378e-11, 3.378e-11], [3.1528e-10, 2.4772e-10, -3.378e-11], @@ -10017,16 +9773,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.63e-10, 0.0, 0.0], [0.0, 5.63e-10, 0.0], [0.0, 0.0, 5.63e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'AB_cP8_198_a_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP8_198_a_a.FeSi.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1, 'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'cP8', 'Prototype': 'FeSi', 'Space Group': 'P213', 'Space Group Number': 198, 'Strukturbericht Designation': 'B20', 'Wyckoff Positions': 'a2', + 'aflow_prototype_id': 'AB_cP8_198_a_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP8_198_a_a.FeSi.html', 'atom_labels': ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si'], 'atom_positions': [[6.125482211690161e-11, 6.125482211690161e-11, @@ -10055,16 +9812,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.486875338185e-10, 0.0, 0.0], [0.0, 4.486875338185e-10, 0.0], [0.0, 0.0, 4.486875338185e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'A3B_cP16_198_b_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cP16_198_b_a.html', - 'Notes': 'ammonia', + 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1, 'X_1': 1}}}, + {'Notes': 'ammonia', 'Pearsons Symbol': 'cP16', 'Prototype': 'H3N', 'Space Group': 'P213', 'Space Group Number': 198, 'Strukturbericht Designation': 'D1', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'A3B_cP16_198_b_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cP16_198_b_a.html', 'atom_labels': ['N', 'N', 'N', @@ -10108,16 +9866,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.091e-10, 0.0, 0.0], [0.0, 5.091e-10, 0.0], [0.0, 0.0, 5.091e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 3}}}, - {'aflow_prototype_id': 'ABC_cP12_198_a_a_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_cP12_198_a_a_a.html', - 'Notes': 'ullmanite', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_0': 3}}}, + {'Notes': 'ullmanite', 'Pearsons Symbol': 'cP12', 'Prototype': 'NiSSb', 'Space Group': 'P213', 'Space Group Number': 198, 'Strukturbericht Designation': 'F01', 'Wyckoff Positions': 'a3', + 'aflow_prototype_id': 'ABC_cP12_198_a_a_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_cP12_198_a_a_a.html', 'atom_labels': ['Ni', 'Ni', 'Ni', @@ -10169,16 +9928,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.881000000000001e-10, 0.0, 0.0], [0.0, 5.881000000000001e-10, 0.0], [0.0, 0.0, 5.881000000000001e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1, 'X_2': 1}}}], - 199: [{'aflow_prototype_id': 'AB_cI16_199_a_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cI16_199_a_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1, 'X_2': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1, 'X_1': 1, 'X_2': 1}}}], + 199: [{'Notes': '-', 'Pearsons Symbol': 'cI16', 'Prototype': 'CoU', 'Space Group': 'I213', 'Space Group Number': 199, 'Strukturbericht Designation': 'Ba', 'Wyckoff Positions': 'a2', + 'aflow_prototype_id': 'AB_cI16_199_a_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cI16_199_a_a.html', 'atom_labels': ['Co', 'Co', 'Co', 'Co', 'U', 'U', 'U', 'U'], 'atom_positions': [[1.8685758e-10, 1.8685758e-10, 1.8685758e-10], [-1.8685758e-10, 1.3092742e-10, 1.8685758e-10], @@ -10191,16 +9951,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[-3.17785e-10, 3.17785e-10, 3.17785e-10], [3.17785e-10, -3.17785e-10, 3.17785e-10], [3.17785e-10, 3.17785e-10, -3.17785e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1}}}], - 204: [{'aflow_prototype_id': 'AB32C48_cI162_204_a_2efg_2gh', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB32C48_cI162_204_a_2efg_2gh.html', - 'Notes': 'Bergman', + 'normalized_wyckoff': {'a': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1, 'X_1': 1}}}], + 204: [{'Notes': 'Bergman', 'Pearsons Symbol': 'cI162', 'Prototype': '(Al,Zn)49Mg32', 'Space Group': 'Im3', 'Space Group Number': 204, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ae2fg3h', + 'aflow_prototype_id': 'AB32C48_cI162_204_a_2efg_2gh', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB32C48_cI162_204_a_2efg_2gh.html', 'atom_labels': ['Al', 'Mg', 'Mg', @@ -10373,30 +10134,18 @@ structure_types_by_spacegroup = { 4.6048320000000003e-10], [2.822088e-10, 7.08e-10, 4.6048320000000003e-10], [0.0, 2.475168e-10, 9.902088e-10], - [5.707896e-10, - 2.37888e-10, - -2.6337600000000004e-10], + [5.707896e-10, 2.37888e-10, -2.6337600000000004e-10], [8.452103999999999e-10, 2.3788800000000003e-10, -2.63376e-10], - [5.707896e-10, - -2.37888e-10, - 2.6337599999999994e-10], + [5.707896e-10, -2.37888e-10, 2.6337599999999994e-10], [8.452103999999999e-10, -2.378879999999999e-10, 2.63376e-10], - [4.701120000000001e-10, - 4.44624e-10, - -1.372104e-10], - [2.3788800000000003e-10, - -2.63376e-10, - 5.707896e-10], - [2.63376e-10, - 5.707895999999999e-10, - -2.37888e-10], - [4.44624e-10, - -1.372104e-10, - 4.701120000000001e-10], + [4.701120000000001e-10, 4.44624e-10, -1.372104e-10], + [2.3788800000000003e-10, -2.63376e-10, 5.707896e-10], + [2.63376e-10, 5.707895999999999e-10, -2.37888e-10], + [4.44624e-10, -1.372104e-10, 4.701120000000001e-10], [5.707895999999999e-10, 2.3788800000000003e-10, 2.6337600000000004e-10], @@ -10406,9 +10155,7 @@ structure_types_by_spacegroup = { [4.70112e-10, 4.4462400000000005e-10, 1.372103999999999e-10], - [2.3788800000000003e-10, - -2.63376e-10, - 8.452104e-10], + [2.3788800000000003e-10, -2.63376e-10, 8.452104e-10], [2.6337599999999994e-10, 8.452103999999999e-10, -2.37888e-10], @@ -10433,9 +10180,7 @@ structure_types_by_spacegroup = { [1.3721039999999996e-10, 4.70112e-10, 4.4462400000000005e-10], - [-2.6337600000000004e-10, - 8.452104e-10, - 2.37888e-10], + [-2.6337600000000004e-10, 8.452104e-10, 2.37888e-10], [2.6337599999999994e-10, 8.452103999999999e-10, 2.378880000000001e-10], @@ -10452,16 +10197,21 @@ structure_types_by_spacegroup = { 'e': {'X_1': 12}, 'f': {'X_1': 8}, 'g': {'X_0': 24, 'X_1': 12}, - 'h': {'X_0': 24}}}, - {'aflow_prototype_id': 'A12B_cI26_204_g_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A12B_cI26_204_g_a.html', - 'Notes': '-', + 'h': {'X_0': 24}}, + 'normalized_wysytax': {'a': {'X_2': 1}, + 'e': {'X_1': 12}, + 'f': {'X_1': 2}, + 'g': {'X_0': 18, 'X_1': 9}, + 'h': {'X_0': 12}}}, + {'Notes': '-', 'Pearsons Symbol': 'cI26', 'Prototype': 'Al12W', 'Space Group': 'Im3', 'Space Group Number': 204, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ag', + 'aflow_prototype_id': 'A12B_cI26_204_g_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A12B_cI26_204_g_a.html', 'atom_labels': ['W', 'Al', 'Al', @@ -10491,16 +10241,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[-3.79015e-10, 3.79015e-10, 3.79015e-10], [3.79015e-10, -3.79015e-10, 3.79015e-10], [3.79015e-10, 3.79015e-10, -3.79015e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'g': {'X_0': 12}}}, - {'aflow_prototype_id': 'A3B_cI32_204_g_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cI32_204_g_c.html', - 'Notes': 'skutterudite', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'g': {'X_0': 12}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'g': {'X_0': 9}}}, + {'Notes': 'skutterudite', 'Pearsons Symbol': 'cI32', 'Prototype': 'As3Co', 'Space Group': 'Im3', 'Space Group Number': 204, 'Strukturbericht Designation': 'D02', 'Wyckoff Positions': 'cg', + 'aflow_prototype_id': 'A3B_cI32_204_g_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cI32_204_g_c.html', 'atom_labels': ['Ni', 'Ni', 'Ni', @@ -10550,16 +10301,17 @@ structure_types_by_spacegroup = { [4.1027500000000006e-10, 4.1027500000000006e-10, -4.1027500000000006e-10]], - 'normalized_wyckoff': {'c': {'X_1': 1}, 'g': {'X_0': 3}}}], - 205: [{'aflow_prototype_id': 'AB_cP16_205_c_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP16_205_c_c.html', - 'Notes': 'sc16', + 'normalized_wyckoff': {'c': {'X_1': 1}, 'g': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_1': 1}, 'g': {'X_0': 9}}}], + 205: [{'Notes': 'sc16', 'Pearsons Symbol': 'cP16', 'Prototype': 'AlSb', 'Space Group': 'Pa3', 'Space Group Number': 205, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c2', + 'aflow_prototype_id': 'AB_cP16_205_c_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP16_205_c_c.html', 'atom_labels': ['Al', 'Al', 'Al', @@ -10579,15 +10331,9 @@ structure_types_by_spacegroup = { 'atom_positions': [[1.1203700000000001e-10, 1.1203700000000001e-10, 1.1203700000000001e-10], - [4.86243e-10, - 2.6216900000000003e-10, - 6.36374e-10], - [6.36374e-10, - 4.86243e-10, - 2.6216900000000003e-10], - [2.6216900000000003e-10, - 6.36374e-10, - 4.86243e-10], + [4.86243e-10, 2.6216900000000003e-10, 6.36374e-10], + [6.36374e-10, 4.86243e-10, 2.6216900000000003e-10], + [2.6216900000000003e-10, 6.36374e-10, 4.86243e-10], [6.36374e-10, 6.36374e-10, 6.36374e-10], [2.6216900000000003e-10, 4.86243e-10, @@ -10601,15 +10347,9 @@ structure_types_by_spacegroup = { [2.6216900000000003e-10, 2.6216900000000003e-10, 2.6216900000000003e-10], - [6.36374e-10, - 1.1203700000000001e-10, - 4.86243e-10], - [4.86243e-10, - 6.36374e-10, - 1.1203700000000001e-10], - [1.1203700000000001e-10, - 4.86243e-10, - 6.36374e-10], + [6.36374e-10, 1.1203700000000001e-10, 4.86243e-10], + [4.86243e-10, 6.36374e-10, 1.1203700000000001e-10], + [1.1203700000000001e-10, 4.86243e-10, 6.36374e-10], [4.86243e-10, 4.86243e-10, 4.86243e-10], [1.1203700000000001e-10, 6.36374e-10, @@ -10623,16 +10363,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[7.48411e-10, 0.0, 0.0], [0.0, 7.48411e-10, 0.0], [0.0, 0.0, 7.48411e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}}, - {'aflow_prototype_id': 'AB2_cP12_205_a_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_cP12_205_a_c.html', - 'Notes': 'pyrite', + 'normalized_wyckoff': {'c': {'X_0': 1, 'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}}}, + {'Notes': 'pyrite', 'Pearsons Symbol': 'cP12', 'Prototype': 'FeS2', 'Space Group': 'Pa3', 'Space Group Number': 205, 'Strukturbericht Designation': 'C2', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'AB2_cP12_205_a_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_cP12_205_a_c.html', 'atom_labels': ['Fe', 'Fe', 'Fe', @@ -10676,50 +10417,40 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[5.417e-10, 0.0, 0.0], [0.0, 5.417e-10, 0.0], [0.0, 0.0, 5.417e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 2}}}, - {'aflow_prototype_id': 'A_cP8_205_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cP8_205_c.html', - 'Notes': 'alpha N2', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 2}}}, + {'Notes': 'alpha N2', 'Pearsons Symbol': 'cP8', 'Prototype': 'N (alpha)', 'Space Group': 'Pa3', 'Space Group Number': 205, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c', + 'aflow_prototype_id': 'A_cP8_205_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cP8_205_c.html', 'atom_labels': ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'], 'atom_positions': [[3.04776e-11, 3.04776e-11, 3.04776e-11], - [2.5172240000000003e-10, - -3.04776e-11, - 3.126776e-10], - [-3.04776e-11, - 3.126776e-10, - 2.5172240000000003e-10], - [3.126776e-10, - 2.5172240000000003e-10, - -3.04776e-11], + [2.5172240000000003e-10, -3.04776e-11, 3.126776e-10], + [-3.04776e-11, 3.126776e-10, 2.5172240000000003e-10], + [3.126776e-10, 2.5172240000000003e-10, -3.04776e-11], [-3.04776e-11, -3.04776e-11, -3.04776e-11], - [3.126776e-10, - 3.04776e-11, - 2.5172240000000003e-10], - [3.04776e-11, - 2.5172240000000003e-10, - 3.126776e-10], - [2.5172240000000003e-10, - 3.126776e-10, - 3.04776e-11]], + [3.126776e-10, 3.04776e-11, 2.5172240000000003e-10], + [3.04776e-11, 2.5172240000000003e-10, 3.126776e-10], + [2.5172240000000003e-10, 3.126776e-10, 3.04776e-11]], 'lattice_vectors': [[5.644e-10, 0.0, 0.0], [0.0, 5.644e-10, 0.0], [0.0, 0.0, 5.644e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}}}], - 206: [{'aflow_prototype_id': 'AB3C6_cI80_206_a_d_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C6_cI80_206_a_d_e.html', - 'Notes': 'bixbyite', + 'normalized_wyckoff': {'c': {'X_0': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}}}], + 206: [{'Notes': 'bixbyite', 'Pearsons Symbol': 'cI80', 'Prototype': 'Mn2O3', 'Space Group': 'Ia3', 'Space Group Number': 206, 'Strukturbericht Designation': 'D53', 'Wyckoff Positions': 'ade', + 'aflow_prototype_id': 'AB3C6_cI80_206_a_d_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C6_cI80_206_a_d_e.html', 'atom_labels': ['Fe', 'Fe', 'Fe', @@ -10805,16 +10536,19 @@ structure_types_by_spacegroup = { [4.7e-10, 4.7e-10, -4.7e-10]], 'normalized_wyckoff': {'b': {'X_2': 1}, 'd': {'X_1': 3}, - 'e': {'X_0': 6}}}, - {'aflow_prototype_id': 'A_cI16_206_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cI16_206_c.html', - 'Notes': 'bc8', + 'e': {'X_0': 6}}, + 'normalized_wysytax': {'b': {'X_2': 1}, + 'd': {'X_0': 9}, + 'e': {'X_1': 9}}}, + {'Notes': 'bc8', 'Pearsons Symbol': 'cI16', 'Prototype': 'Si', 'Space Group': 'Ia3', 'Space Group Number': 206, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c', + 'aflow_prototype_id': 'A_cI16_206_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cI16_206_c.html', 'atom_labels': ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'], 'atom_positions': [[1.6474739036832122e-10, 4.1238344025678806e-11, @@ -10849,16 +10583,17 @@ structure_types_by_spacegroup = { [2.05985734394e-10, 2.05985734394e-10, -2.05985734394e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}}}], - 213: [{'aflow_prototype_id': 'A_cP20_213_cd', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cP20_213_cd.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}}}], + 213: [{'Notes': '-', 'Pearsons Symbol': 'cP20', 'Prototype': 'Mn (beta)', 'Space Group': 'P4132', 'Space Group Number': 213, 'Strukturbericht Designation': 'A13', 'Wyckoff Positions': 'cd', + 'aflow_prototype_id': 'A_cP20_213_cd', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cP20_213_cd.html', 'atom_labels': ['Mn', 'Mn', 'Mn', @@ -10880,35 +10615,23 @@ structure_types_by_spacegroup = { 'Mn', 'Mn'], 'atom_positions': [[-3.016044e-11, 2.368125e-10, 5.0378544e-10], - [3.016044e-11, - 5.525625e-10, - 4.4346456000000003e-10], - [7.89375e-11, - 1.2771456e-10, - 2.8558956000000005e-10], - [1.2771456e-10, - 2.8558956000000005e-10, - 7.89375e-11], + [3.016044e-11, 5.525625e-10, 4.4346456000000003e-10], + [7.89375e-11, 1.2771456e-10, 2.8558956000000005e-10], + [1.2771456e-10, 2.8558956000000005e-10, 7.89375e-11], [1.8803544e-10, 3.4591044000000004e-10, 3.9468750000000004e-10], [2.368125e-10, 5.0378544e-10, -3.016044e-11], - [2.8558956000000005e-10, - 7.89375e-11, - 1.2771456e-10], + [2.8558956000000005e-10, 7.89375e-11, 1.2771456e-10], [3.4591044000000004e-10, 3.9468750000000004e-10, 1.8803544e-10], [3.9468750000000004e-10, 1.8803544e-10, 3.4591044000000004e-10], - [4.4346456000000003e-10, - 3.016044e-11, - 5.525625e-10], + [4.4346456000000003e-10, 3.016044e-11, 5.525625e-10], [5.0378544e-10, -3.016044e-11, 2.368125e-10], - [5.525625e-10, - 4.4346456000000003e-10, - 3.016044e-11], + [5.525625e-10, 4.4346456000000003e-10, 3.016044e-11], [4.0169715000000005e-11, 4.0169715000000005e-11, 4.0169715000000005e-11], @@ -10934,16 +10657,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[6.315e-10, 0.0, 0.0], [0.0, 6.315e-10, 0.0], [0.0, 0.0, 6.315e-10]], - 'normalized_wyckoff': {'c': {'X_0': 2}, 'd': {'X_0': 3}}}], - 215: [{'aflow_prototype_id': 'AB3C4_cP8_215_a_c_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C4_cP8_215_a_c_e.html', - 'Notes': 'lazarevicite', + 'normalized_wyckoff': {'c': {'X_0': 2}, 'd': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_0': 2}, 'd': {'X_0': 3}}}], + 215: [{'Notes': 'lazarevicite', 'Pearsons Symbol': 'cP8', 'Prototype': 'AsCu3S4', 'Space Group': 'P43m', 'Space Group Number': 215, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ace', + 'aflow_prototype_id': 'AB3C4_cP8_215_a_c_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C4_cP8_215_a_c_e.html', 'atom_labels': ['As', 'Cu', 'Cu', 'Cu', 'S', 'S', 'S', 'S'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 2.64e-10, 2.64e-10], @@ -10963,17 +10687,20 @@ structure_types_by_spacegroup = { [0.0, 5.28e-10, 0.0], [0.0, 0.0, 5.28e-10]], 'normalized_wyckoff': {'a': {'X_2': 1}, + 'c': {'X_1': 3}, + 'e': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_2': 1}, 'c': {'X_1': 3}, 'e': {'X_0': 4}}}, - {'aflow_prototype_id': 'AB4_cP5_215_a_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4_cP5_215_a_e.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'cP5', 'Prototype': 'CFe4', 'Space Group': 'P43m', 'Space Group Number': 215, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ae', + 'aflow_prototype_id': 'AB4_cP5_215_a_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4_cP5_215_a_e.html', 'atom_labels': ['C', 'Fe', 'Fe', 'Fe', 'Fe'], 'atom_positions': [[0.0, 0.0, 0.0], [1.0276700000000001e-10, @@ -10991,16 +10718,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[3.8780000000000005e-10, 0.0, 0.0], [0.0, 3.8780000000000005e-10, 0.0], [0.0, 0.0, 3.8780000000000005e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'e': {'X_0': 4}}}, - {'aflow_prototype_id': 'A3B4C_cP8_215_d_e_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B4C_cP8_215_d_e_a.html', - 'Notes': 'sulvanite', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'e': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'e': {'X_0': 4}}}, + {'Notes': 'sulvanite', 'Pearsons Symbol': 'cP8', 'Prototype': 'Cu3S4V', 'Space Group': 'P43m', 'Space Group Number': 215, 'Strukturbericht Designation': 'H24', 'Wyckoff Positions': 'ade', + 'aflow_prototype_id': 'A3B4C_cP8_215_d_e_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B4C_cP8_215_d_e_a.html', 'atom_labels': ['V', 'Cu', 'Cu', 'Cu', 'S', 'S', 'S', 'S'], 'atom_positions': [[0.0, 0.0, 0.0], [2.6956000000000005e-10, 0.0, 0.0], @@ -11014,17 +10742,20 @@ structure_types_by_spacegroup = { [0.0, 5.391200000000001e-10, 0.0], [0.0, 0.0, 5.391200000000001e-10]], 'normalized_wyckoff': {'a': {'X_2': 1}, + 'd': {'X_1': 3}, + 'e': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_2': 1}, 'd': {'X_1': 3}, 'e': {'X_0': 4}}}], - 216: [{'aflow_prototype_id': 'ABC_cF12_216_b_c_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_cF12_216_b_c_a.html', - 'Notes': 'half-Heusler', + 216: [{'Notes': 'half-Heusler', 'Pearsons Symbol': 'cF12', 'Prototype': 'AgAsMg', 'Space Group': 'F43m', 'Space Group Number': 216, 'Strukturbericht Designation': 'C1b', 'Wyckoff Positions': 'abc', + 'aflow_prototype_id': 'ABC_cF12_216_b_c_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/ABC_cF12_216_b_c_a.html', 'atom_labels': ['Mg', 'Ag', 'As'], 'atom_positions': [[0.0, 0.0, 0.0], [3.105e-10, 3.105e-10, 3.105e-10], @@ -11034,62 +10765,61 @@ structure_types_by_spacegroup = { [3.105e-10, 3.105e-10, 0.0]], 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}, - 'c': {'X_2': 1}}}, - {'aflow_prototype_id': 'AB5_cF24_216_a_ce', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB5_cF24_216_a_ce.html', - 'Notes': '-', + 'c': {'X_2': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, + 'b': {'X_1': 1}, + 'd': {'X_2': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'cF24', 'Prototype': 'Cu4MgSn', 'Space Group': 'F43m', 'Space Group Number': 216, 'Strukturbericht Designation': 'C15b', 'Wyckoff Positions': 'ace', + 'aflow_prototype_id': 'AB5_cF24_216_a_ce', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB5_cF24_216_a_ce.html', 'atom_labels': ['Mg', 'Sn', 'Cu', 'Cu', 'Cu', 'Cu'], 'atom_positions': [[0.0, 0.0, 0.0], [1.76091832e-10, 1.76091832e-10, 1.76091832e-10], - [-2.64137748e-10, - -2.64137748e-10, - -2.64137748e-10], - [-2.64137748e-10, - 2.64137748e-10, - 2.64137748e-10], - [2.64137748e-10, - -2.64137748e-10, - 2.64137748e-10], - [2.64137748e-10, - 2.64137748e-10, - -2.64137748e-10]], + [-2.64137748e-10, -2.64137748e-10, -2.64137748e-10], + [-2.64137748e-10, 2.64137748e-10, 2.64137748e-10], + [2.64137748e-10, -2.64137748e-10, 2.64137748e-10], + [2.64137748e-10, 2.64137748e-10, -2.64137748e-10]], 'lattice_vectors': [[0.0, 3.52183664e-10, 3.52183664e-10], [3.52183664e-10, 0.0, 3.52183664e-10], [3.52183664e-10, 3.52183664e-10, 0.0]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'd': {'X_2': 1}, + 'e': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_2': 1}, 'e': {'X_0': 4}}}, - {'aflow_prototype_id': 'AB_cF8_216_c_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cF8_216_c_a.html', - 'Notes': 'zincblende', + {'Notes': 'zincblende', 'Pearsons Symbol': 'cF8', 'Prototype': 'SZn', 'Space Group': 'F43m', 'Space Group Number': 216, 'Strukturbericht Designation': 'B3', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'AB_cF8_216_c_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cF8_216_c_a.html', 'atom_labels': ['S', 'Zn'], 'atom_positions': [[1.352325e-10, 1.352325e-10, 1.352325e-10], [0.0, 0.0, 0.0]], 'lattice_vectors': [[0.0, 2.70465e-10, 2.70465e-10], [2.70465e-10, 0.0, 2.70465e-10], [2.70465e-10, 2.70465e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'd': {'X_1': 1}}}], - 217: [{'aflow_prototype_id': 'A5B8_cI52_217_ce_cg', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B8_cI52_217_ce_cg.html', - 'Notes': 'gamma brass', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'd': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'd': {'X_1': 1}}}], + 217: [{'Notes': 'gamma brass', 'Pearsons Symbol': 'cI52', 'Prototype': 'Cu5Zn8', 'Space Group': 'I43m', 'Space Group Number': 217, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ceg', + 'aflow_prototype_id': 'A5B8_cI52_217_ce_cg', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A5B8_cI52_217_ce_cg.html', 'atom_labels': ['Zn', 'Zn', 'Zn', @@ -11163,16 +10893,19 @@ structure_types_by_spacegroup = { [4.4345e-10, 4.4345e-10, -4.4345e-10]], 'normalized_wyckoff': {'c': {'X_0': 2, 'X_1': 2}, 'e': {'X_1': 3}, - 'g': {'X_0': 6}}}, - {'aflow_prototype_id': 'A4B_cI10_217_c_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B_cI10_217_c_a.html', - 'Notes': '-', + 'g': {'X_0': 6}}, + 'normalized_wysytax': {'c': {'X_0': 1, 'X_1': 1}, + 'e': {'X_0': 6}, + 'g': {'X_1': 6}}}, + {'Notes': '-', 'Pearsons Symbol': 'cI10', 'Prototype': 'F4Si', 'Space Group': 'I43m', 'Space Group Number': 217, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'A4B_cI10_217_c_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B_cI10_217_c_a.html', 'atom_labels': ['Si', 'F', 'F', 'F', 'F'], 'atom_positions': [[0.0, 0.0, 0.0], [8.926500000000001e-11, @@ -11190,16 +10923,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[-2.705e-10, 2.705e-10, 2.705e-10], [2.705e-10, -2.705e-10, 2.705e-10], [2.705e-10, 2.705e-10, -2.705e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 4}}}, - {'aflow_prototype_id': 'A_cI58_217_ac2g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cI58_217_ac2g.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'c': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'cI58', 'Prototype': 'Mn (alpha)', 'Space Group': 'I43m', 'Space Group Number': 217, 'Strukturbericht Designation': 'A12', 'Wyckoff Positions': 'acg2', + 'aflow_prototype_id': 'A_cI58_217_ac2g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cI58_217_ac2g.html', 'atom_labels': ['Mn', 'Mn', 'Mn', @@ -11231,15 +10965,9 @@ structure_types_by_spacegroup = { 'Mn'], 'atom_positions': [[0.0, 0.0, 0.0], [2.83311174e-10, 2.83311174e-10, 2.83311174e-10], - [2.83311174e-10, - -2.83311174e-10, - -2.83311174e-10], - [-2.83311174e-10, - 2.83311174e-10, - -2.83311174e-10], - [-2.83311174e-10, - -2.83311174e-10, - 2.83311174e-10], + [2.83311174e-10, -2.83311174e-10, -2.83311174e-10], + [-2.83311174e-10, 2.83311174e-10, -2.83311174e-10], + [-2.83311174e-10, -2.83311174e-10, 2.83311174e-10], [3.18240437e-10, 3.18240437e-10, 3.081155e-11], [-3.18240437e-10, -3.18240437e-10, 3.081155e-11], [-3.18240437e-10, 3.18240437e-10, -3.081155e-11], @@ -11275,16 +11003,19 @@ structure_types_by_spacegroup = { -4.456400000000001e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, 'c': {'X_0': 4}, - 'g': {'X_0': 24}}}], - 220: [{'aflow_prototype_id': 'A3B2_cI40_220_d_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_cI40_220_d_c.html', - 'Notes': '-', + 'g': {'X_0': 24}}, + 'normalized_wysytax': {'a': {'X_0': 1}, + 'c': {'X_0': 1}, + 'g': {'X_0': 9}}}], + 220: [{'Notes': '-', 'Pearsons Symbol': 'cI40', 'Prototype': 'C3Pu2', 'Space Group': 'I43d', 'Space Group Number': 220, 'Strukturbericht Designation': 'D5c', 'Wyckoff Positions': 'cd', + 'aflow_prototype_id': 'A3B2_cI40_220_d_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B2_cI40_220_d_c.html', 'atom_labels': ['Pu', 'Pu', 'Pu', @@ -11320,15 +11051,9 @@ structure_types_by_spacegroup = { [-1.6264000000000002e-10, -1.6264000000000002e-10, -1.6264000000000002e-10], - [-2.4396e-10, - 1.6264000000000002e-10, - 2.4396e-10], - [2.4396e-10, - -2.4396e-10, - 1.6264000000000002e-10], - [1.6264000000000002e-10, - 2.4396e-10, - -2.4396e-10], + [-2.4396e-10, 1.6264000000000002e-10, 2.4396e-10], + [2.4396e-10, -2.4396e-10, 1.6264000000000002e-10], + [1.6264000000000002e-10, 2.4396e-10, -2.4396e-10], [-1.715852e-10, 4.066e-10, -2.033e-10], [1.715852e-10, 0.0, -2.033e-10], [-2.033e-10, -1.715852e-10, 4.066e-10], @@ -11344,16 +11069,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[-4.066e-10, 4.066e-10, 4.066e-10], [4.066e-10, -4.066e-10, 4.066e-10], [4.066e-10, 4.066e-10, -4.066e-10]], - 'normalized_wyckoff': {'c': {'X_1': 2}, 'd': {'X_0': 3}}}, - {'aflow_prototype_id': 'A_cI16_220_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cI16_220_c.html', - 'Notes': 'high-pressure cI16 phase', + 'normalized_wyckoff': {'c': {'X_1': 2}, 'd': {'X_0': 3}}, + 'normalized_wysytax': {'c': {'X_1': 1}, 'd': {'X_0': 6}}}, + {'Notes': 'high-pressure cI16 phase', 'Pearsons Symbol': 'cI16', 'Prototype': 'Li', 'Space Group': 'I43d', 'Space Group Number': 220, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'c', + 'aflow_prototype_id': 'A_cI16_220_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cI16_220_c.html', 'atom_labels': ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'], 'atom_positions': [[2.583084e-11, 2.583084e-11, 2.583084e-11], [-1.0595916000000001e-10, @@ -11380,16 +11106,17 @@ structure_types_by_spacegroup = { [2.6358000000000003e-10, 2.6358000000000003e-10, -2.6358000000000003e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}}}], - 221: [{'aflow_prototype_id': 'AB3_cP4_221_a_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_cP4_221_a_c.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}}}], + 221: [{'Notes': '-', 'Pearsons Symbol': 'cP4', 'Prototype': 'AuCu3', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': 'L12', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'AB3_cP4_221_a_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_cP4_221_a_c.html', 'atom_labels': ['Au', 'Cu', 'Cu', 'Cu'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 1.875e-10, 1.875e-10], @@ -11398,16 +11125,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[3.75e-10, 0.0, 0.0], [0.0, 3.75e-10, 0.0], [0.0, 0.0, 3.75e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 3}}}, - {'aflow_prototype_id': 'A6B_cP7_221_f_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A6B_cP7_221_f_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 3}}}, + {'Notes': '-', 'Pearsons Symbol': 'cP7', 'Prototype': 'B6Ca', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': 'D21', 'Wyckoff Positions': 'af', + 'aflow_prototype_id': 'A6B_cP7_221_f_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A6B_cP7_221_f_a.html', 'atom_labels': ['Ca', 'B', 'B', 'B', 'B', 'B', 'B'], 'atom_positions': [[0.0, 0.0, 0.0], [8.58015e-11, @@ -11431,16 +11159,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.1449999999999996e-10, 0.0, 0.0], [0.0, 4.1449999999999996e-10, 0.0], [0.0, 0.0, 4.1449999999999996e-10]], - 'normalized_wyckoff': {'b': {'X_1': 1}, 'e': {'X_0': 6}}}, - {'aflow_prototype_id': 'AB11_cP36_221_c_agij', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB11_cP36_221_c_agij.html', - 'Notes': '-', + 'normalized_wyckoff': {'b': {'X_1': 1}, 'e': {'X_0': 6}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'f': {'X_0': 6}}}, + {'Notes': '-', 'Pearsons Symbol': 'cP36', 'Prototype': 'BaHg11', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': 'D2e', 'Wyckoff Positions': 'bdgij', + 'aflow_prototype_id': 'AB11_cP36_221_c_agij', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB11_cP36_221_c_agij.html', 'atom_labels': ['Ba', 'Ba', 'Ba', @@ -11517,19 +11246,24 @@ structure_types_by_spacegroup = { [0.0, 9.6e-10, 0.0], [0.0, 0.0, 9.6e-10]], 'normalized_wyckoff': {'b': {'X_0': 1}, + 'd': {'X_1': 3}, + 'g': {'X_0': 8}, + 'i': {'X_0': 12}, + 'j': {'X_0': 12}}, + 'normalized_wysytax': {'b': {'X_0': 1}, 'd': {'X_1': 3}, 'g': {'X_0': 8}, 'i': {'X_0': 12}, 'j': {'X_0': 12}}}, - {'aflow_prototype_id': 'AB3C_cP5_221_a_c_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C_cP5_221_a_c_b.html', - 'Notes': 'cubic perovskite', + {'Notes': 'cubic perovskite', 'Pearsons Symbol': 'cP5', 'Prototype': 'CaO3Ti', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': 'E21', 'Wyckoff Positions': 'abc', + 'aflow_prototype_id': 'AB3C_cP5_221_a_c_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C_cP5_221_a_c_b.html', 'atom_labels': ['Ca', 'O', 'O', 'O', 'Ti'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 1.8975e-10, 1.8975e-10], @@ -11540,17 +11274,20 @@ structure_types_by_spacegroup = { [0.0, 3.795e-10, 0.0], [0.0, 0.0, 3.795e-10]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'b': {'X_2': 1}, + 'c': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_2': 1}, 'c': {'X_0': 3}}}, - {'aflow_prototype_id': 'AB_cP2_221_b_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP2_221_b_a.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'cP2', 'Prototype': 'ClCs', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': 'B2', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_cP2_221_b_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP2_221_b_a.html', 'atom_labels': ['Cs', 'Cl'], 'atom_positions': [[0.0, 0.0, 0.0], [2.0550000000000001e-10, @@ -11559,16 +11296,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.1100000000000003e-10, 0.0, 0.0], [0.0, 4.1100000000000003e-10, 0.0], [0.0, 0.0, 4.1100000000000003e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, - {'aflow_prototype_id': 'AB11CD3_cP16_221_a_dg_b_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB11CD3_cP16_221_a_dg_b_c.html', - 'Notes': 'hypothetical ferrite structure', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, + {'Notes': 'hypothetical ferrite structure', 'Pearsons Symbol': 'cP16', 'Prototype': 'CrFe8MoNi6', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abcdg', + 'aflow_prototype_id': 'AB11CD3_cP16_221_a_dg_b_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB11CD3_cP16_221_a_dg_b_c.html', 'atom_labels': ['Cr', 'Fe', 'Fe', @@ -11613,19 +11351,24 @@ structure_types_by_spacegroup = { [0.0, 5.740000000000001e-10, 0.0], [0.0, 0.0, 5.740000000000001e-10]], 'normalized_wyckoff': {'a': {'X_2': 1}, + 'b': {'X_3': 1}, + 'c': {'X_1': 3}, + 'd': {'X_1': 3}, + 'g': {'X_0': 8}}, + 'normalized_wysytax': {'a': {'X_2': 1}, 'b': {'X_3': 1}, 'c': {'X_1': 3}, 'd': {'X_1': 3}, 'g': {'X_0': 8}}}, - {'aflow_prototype_id': 'AB27CD3_cP32_221_a_dij_b_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB27CD3_cP32_221_a_dij_b_c.html', - 'Notes': 'hypothetical austenite structure', + {'Notes': 'hypothetical austenite structure', 'Pearsons Symbol': 'cP32', 'Prototype': 'CrFe25Ni6', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abd2ij', + 'aflow_prototype_id': 'AB27CD3_cP32_221_a_dij_b_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB27CD3_cP32_221_a_dij_b_c.html', 'atom_labels': ['Cr', 'Fe', 'Fe', @@ -11722,16 +11465,22 @@ structure_types_by_spacegroup = { 'c': {'X_1': 3}, 'd': {'X_1': 3}, 'i': {'X_0': 12}, + 'j': {'X_0': 12}}, + 'normalized_wysytax': {'a': {'X_2': 1}, + 'b': {'X_0': 1}, + 'c': {'X_1': 3}, + 'd': {'X_1': 3}, + 'i': {'X_0': 12}, 'j': {'X_0': 12}}}, - {'aflow_prototype_id': 'AB_cP6_221_c_d', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP6_221_c_d.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'cP6', 'Prototype': 'NbO', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'cd', + 'aflow_prototype_id': 'AB_cP6_221_c_d', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cP6_221_c_d.html', 'atom_labels': ['Nb', 'Nb', 'Nb', 'O', 'O', 'O'], 'atom_positions': [[0.0, 2.106e-10, 2.106e-10], [2.106e-10, 0.0, 2.106e-10], @@ -11742,16 +11491,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.212e-10, 0.0, 0.0], [0.0, 4.212e-10, 0.0], [0.0, 0.0, 4.212e-10]], - 'normalized_wyckoff': {'c': {'X_0': 1}, 'd': {'X_1': 1}}}, - {'aflow_prototype_id': 'A3B_cP4_221_d_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cP4_221_d_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'c': {'X_0': 1}, 'd': {'X_1': 1}}, + 'normalized_wysytax': {'c': {'X_0': 1}, 'd': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'cP4', 'Prototype': 'O3Re (alpha)', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': 'D09', 'Wyckoff Positions': 'ad', + 'aflow_prototype_id': 'A3B_cP4_221_d_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cP4_221_d_a.html', 'atom_labels': ['Re', 'O', 'O', 'O'], 'atom_positions': [[0.0, 0.0, 0.0], [1.87387e-10, 0.0, 0.0], @@ -11760,31 +11510,33 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[3.74774e-10, 0.0, 0.0], [0.0, 3.74774e-10, 0.0], [0.0, 0.0, 3.74774e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 3}}}, - {'aflow_prototype_id': 'A_cP1_221_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cP1_221_a.html', - 'Notes': 'simple cubic', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_0': 3}}}, + {'Notes': 'simple cubic', 'Pearsons Symbol': 'cP1', 'Prototype': 'Po (alpha)', 'Space Group': 'Pm3m', 'Space Group Number': 221, 'Strukturbericht Designation': 'Ah', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_cP1_221_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cP1_221_a.html', 'atom_labels': ['Po'], 'atom_positions': [[0.0, 0.0, 0.0]], 'lattice_vectors': [[3.34e-10, 0.0, 0.0], [0.0, 3.34e-10, 0.0], [0.0, 0.0, 3.34e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}], - 223: [{'aflow_prototype_id': 'A3B_cP8_223_c_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cP8_223_c_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}], + 223: [{'Notes': '-', 'Pearsons Symbol': 'cP8', 'Prototype': 'Cr3Si', 'Space Group': 'Pm3n', 'Space Group Number': 223, 'Strukturbericht Designation': 'A15', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'A3B_cP8_223_c_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cP8_223_c_a.html', 'atom_labels': ['Si', 'Si', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'], 'atom_positions': [[0.0, 0.0, 0.0], [2.275e-10, 2.275e-10, 2.275e-10], @@ -11797,16 +11549,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.55e-10, 0.0, 0.0], [0.0, 4.55e-10, 0.0], [0.0, 0.0, 4.55e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 3}}}, - {'aflow_prototype_id': 'A_cP46_223_dik', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cP46_223_dik.html', - 'Notes': 'clathrate', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'd': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'd': {'X_0': 3}}}, + {'Notes': 'clathrate', 'Pearsons Symbol': 'cP46', 'Prototype': 'Si46', 'Space Group': 'Pm3n', 'Space Group Number': 223, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'dik', + 'aflow_prototype_id': 'A_cP46_223_dik', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cP46_223_dik.html', 'atom_labels': ['Si', 'Si', 'Si', @@ -11903,57 +11656,36 @@ structure_types_by_spacegroup = { [3.1862335e-10, 0.0, -1.213606e-10], [1.213606e-10, -3.1862335e-10, 0.0], [-1.213606e-10, 3.1862335e-10, 0.0], - [5.1775e-10, - 8.363733500000001e-10, - 6.391106e-10], - [5.1775e-10, - -8.363733500000001e-10, - -6.391106e-10], - [5.1775e-10, - -8.363733500000001e-10, - 6.391106e-10], - [5.1775e-10, - 8.363733500000001e-10, - -6.391106e-10], - [6.391106e-10, - 5.1775e-10, - 8.363733500000001e-10], - [-6.391106e-10, - 5.1775e-10, - -8.363733500000001e-10], - [6.391106e-10, - 5.1775e-10, - -8.363733500000001e-10], - [-6.391106e-10, - 5.1775e-10, - 8.363733500000001e-10], - [8.363733500000001e-10, - 6.391106e-10, - 5.1775e-10], - [-8.363733500000001e-10, - -6.391106e-10, - 5.1775e-10], - [-8.363733500000001e-10, - 6.391106e-10, - 5.1775e-10], - [8.363733500000001e-10, - -6.391106e-10, - 5.1775e-10]], + [5.1775e-10, 8.363733500000001e-10, 6.391106e-10], + [5.1775e-10, -8.363733500000001e-10, -6.391106e-10], + [5.1775e-10, -8.363733500000001e-10, 6.391106e-10], + [5.1775e-10, 8.363733500000001e-10, -6.391106e-10], + [6.391106e-10, 5.1775e-10, 8.363733500000001e-10], + [-6.391106e-10, 5.1775e-10, -8.363733500000001e-10], + [6.391106e-10, 5.1775e-10, -8.363733500000001e-10], + [-6.391106e-10, 5.1775e-10, 8.363733500000001e-10], + [8.363733500000001e-10, 6.391106e-10, 5.1775e-10], + [-8.363733500000001e-10, -6.391106e-10, 5.1775e-10], + [-8.363733500000001e-10, 6.391106e-10, 5.1775e-10], + [8.363733500000001e-10, -6.391106e-10, 5.1775e-10]], 'lattice_vectors': [[1.0355e-09, 0.0, 0.0], [0.0, 1.0355e-09, 0.0], [0.0, 0.0, 1.0355e-09]], 'normalized_wyckoff': {'d': {'X_0': 3}, + 'i': {'X_0': 8}, + 'k': {'X_0': 12}}, + 'normalized_wysytax': {'d': {'X_0': 3}, 'i': {'X_0': 8}, 'k': {'X_0': 12}}}], - 224: [{'aflow_prototype_id': 'A2B_cP6_224_b_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_cP6_224_b_a.html', - 'Notes': 'cuprite', + 224: [{'Notes': 'cuprite', 'Pearsons Symbol': 'cP6', 'Prototype': 'Ag2O', 'Space Group': 'Pn3m', 'Space Group Number': 224, 'Strukturbericht Designation': 'C3', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'A2B_cP6_224_b_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_cP6_224_b_a.html', 'atom_labels': ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 2.3615e-10, 2.3615e-10], @@ -11966,16 +11698,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[4.723e-10, 0.0, 0.0], [0.0, 4.723e-10, 0.0], [0.0, 0.0, 4.723e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 2}}}], - 225: [{'aflow_prototype_id': 'AB2C_cF16_225_a_c_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2C_cF16_225_a_c_b.html', - 'Notes': 'Heusler', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 2}}}], + 225: [{'Notes': 'Heusler', 'Pearsons Symbol': 'cF16', 'Prototype': 'AlCu2Mn', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': 'L21', 'Wyckoff Positions': 'abc', + 'aflow_prototype_id': 'AB2C_cF16_225_a_c_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2C_cF16_225_a_c_b.html', 'atom_labels': ['Al', 'Mn', 'Cu', 'Cu'], 'atom_positions': [[0.0, 0.0, 0.0], [2.9785e-10, 2.9785e-10, 2.9785e-10], @@ -11985,17 +11718,20 @@ structure_types_by_spacegroup = { [2.9785e-10, 0.0, 2.9785e-10], [2.9785e-10, 2.9785e-10, 0.0]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'b': {'X_2': 1}, + 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_2': 1}, 'c': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB3_cF16_225_a_bc', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_cF16_225_a_bc.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'cF16', 'Prototype': 'AlFe3', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': 'D03', 'Wyckoff Positions': 'abc', + 'aflow_prototype_id': 'AB3_cF16_225_a_bc', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3_cF16_225_a_bc.html', 'atom_labels': ['Al', 'Fe', 'Fe', 'Fe'], 'atom_positions': [[0.0, 0.0, 0.0], [3e-10, 0.0, 0.0], @@ -12005,17 +11741,20 @@ structure_types_by_spacegroup = { [3e-10, 0.0, 3e-10], [3e-10, 3e-10, 0.0]], 'normalized_wyckoff': {'a': {'X_1': 1}, + 'b': {'X_0': 1}, + 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_0': 1}, 'c': {'X_0': 2}}}, - {'aflow_prototype_id': 'A12B_cF52_225_i_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A12B_cF52_225_i_a.html', - 'Notes': '-', + {'Notes': '-', 'Pearsons Symbol': 'cF52', 'Prototype': 'B12U', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': 'D2f', 'Wyckoff Positions': 'ai', + 'aflow_prototype_id': 'A12B_cF52_225_i_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A12B_cF52_225_i_a.html', 'atom_labels': ['U', 'B', 'B', @@ -12045,16 +11784,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[0.0, 3.7385e-10, 3.7385e-10], [3.7385e-10, 0.0, 3.7385e-10], [3.7385e-10, 3.7385e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'i': {'X_0': 12}}}, - {'aflow_prototype_id': 'A6B23_cF116_225_e_acfh', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A6B23_cF116_225_e_acfh.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'i': {'X_0': 12}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'i': {'X_0': 12}}}, + {'Notes': '-', 'Pearsons Symbol': 'cF116', 'Prototype': 'C6Cr23', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': 'D84', 'Wyckoff Positions': 'acefh', + 'aflow_prototype_id': 'A6B23_cF116_225_e_acfh', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A6B23_cF116_225_e_acfh.html', 'atom_labels': ['Mn', 'Fe', 'Fe', @@ -12117,12 +11857,8 @@ structure_types_by_spacegroup = { [1.809435e-10, 0.0, -1.809435e-10], [-1.809435e-10, 0.0, 1.809435e-10], [-1.809435e-10, 0.0, -1.809435e-10]], - 'lattice_vectors': [[0.0, - 5.325000000000001e-10, - 5.325000000000001e-10], - [5.325000000000001e-10, - 0.0, - 5.325000000000001e-10], + 'lattice_vectors': [[0.0, 5.325000000000001e-10, 5.325000000000001e-10], + [5.325000000000001e-10, 0.0, 5.325000000000001e-10], [5.325000000000001e-10, 5.325000000000001e-10, 0.0]], @@ -12130,16 +11866,21 @@ structure_types_by_spacegroup = { 'c': {'X_3': 2}, 'e': {'X_2': 6}, 'f': {'X_1': 8}, - 'h': {'X_0': 12}}}, - {'aflow_prototype_id': 'AB2_cF12_225_a_c', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_cF12_225_a_c.html', - 'Notes': 'fluorite', + 'h': {'X_0': 12}}, + 'normalized_wysytax': {'a': {'X_4': 1}, + 'c': {'X_2': 2}, + 'e': {'X_1': 6}, + 'f': {'X_0': 8}, + 'h': {'X_3': 2}}}, + {'Notes': 'fluorite', 'Pearsons Symbol': 'cF12', 'Prototype': 'CaF2', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': 'C1', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'AB2_cF12_225_a_c', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_cF12_225_a_c.html', 'atom_labels': ['Ca', 'F', 'F'], 'atom_positions': [[0.0, 0.0, 0.0], [1.3657375e-10, 1.3657375e-10, 1.3657375e-10], @@ -12149,16 +11890,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[0.0, 2.731475e-10, 2.731475e-10], [2.731475e-10, 0.0, 2.731475e-10], [2.731475e-10, 2.731475e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 2}}}, - {'aflow_prototype_id': 'A7B_cF32_225_bd_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A7B_cF32_225_bd_a.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 2}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'c': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'cF32', 'Prototype': 'Ca7Ge', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abd', + 'aflow_prototype_id': 'A7B_cF32_225_bd_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A7B_cF32_225_bd_a.html', 'atom_labels': ['Ge', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'], 'atom_positions': [[0.0, 0.0, 0.0], [0.0, 2.3625e-10, 2.3625e-10], @@ -12173,32 +11915,35 @@ structure_types_by_spacegroup = { [4.725e-10, 4.725e-10, 0.0]], 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 1}, - 'd': {'X_0': 6}}}, - {'aflow_prototype_id': 'AB_cF8_225_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cF8_225_a_b.html', - 'Notes': 'rock salt', + 'd': {'X_0': 6}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'b': {'X_0': 1}, + 'd': {'X_0': 2}}}, + {'Notes': 'rock salt', 'Pearsons Symbol': 'cF8', 'Prototype': 'ClNa', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': 'B1', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_cF8_225_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cF8_225_a_b.html', 'atom_labels': ['Na', 'Cl'], - 'atom_positions': [[0.0, 0.0, 0.0], - [2.815e-10, 2.815e-10, 2.815e-10]], + 'atom_positions': [[0.0, 0.0, 0.0], [2.815e-10, 2.815e-10, 2.815e-10]], 'lattice_vectors': [[0.0, 2.815e-10, 2.815e-10], [2.815e-10, 0.0, 2.815e-10], [2.815e-10, 2.815e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, - {'aflow_prototype_id': 'AB18C8_cF108_225_a_eh_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB18C8_cF108_225_a_eh_f.html', - 'Notes': 'hypothetical austenite structure', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, + {'Notes': 'hypothetical austenite structure', 'Pearsons Symbol': 'cF108', 'Prototype': 'CrFe18Ni8', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'aefh', + 'aflow_prototype_id': 'AB18C8_cF108_225_a_eh_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB18C8_cF108_225_a_eh_f.html', 'atom_labels': ['Cr', 'Fe', 'Fe', @@ -12275,16 +12020,20 @@ structure_types_by_spacegroup = { 'normalized_wyckoff': {'a': {'X_2': 1}, 'e': {'X_0': 6}, 'f': {'X_1': 8}, - 'h': {'X_0': 12}}}, - {'aflow_prototype_id': 'A9B16C7_cF128_225_acd_2f_be', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A9B16C7_cF128_225_acd_2f_be.html', - 'Notes': 'hypothetical ferrite structure', + 'h': {'X_0': 12}}, + 'normalized_wysytax': {'a': {'X_2': 1}, + 'e': {'X_0': 6}, + 'f': {'X_1': 8}, + 'h': {'X_0': 3}}}, + {'Notes': 'hypothetical ferrite structure', 'Pearsons Symbol': 'cF128', 'Prototype': 'Cr9Fe16Ni7', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abcdef2', + 'aflow_prototype_id': 'A9B16C7_cF128_225_acd_2f_be', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A9B16C7_cF128_225_acd_2f_be.html', 'atom_labels': ['Cr', 'Fe', 'Fe', @@ -12381,12 +12130,8 @@ structure_types_by_spacegroup = { -2.8700000000000004e-10, -2.8700000000000004e-10], [5.740000000000001e-10, 0.0, 0.0]], - 'lattice_vectors': [[0.0, - 5.740000000000001e-10, - 5.740000000000001e-10], - [5.740000000000001e-10, - 0.0, - 5.740000000000001e-10], + 'lattice_vectors': [[0.0, 5.740000000000001e-10, 5.740000000000001e-10], + [5.740000000000001e-10, 0.0, 5.740000000000001e-10], [5.740000000000001e-10, 5.740000000000001e-10, 0.0]], @@ -12395,16 +12140,22 @@ structure_types_by_spacegroup = { 'c': {'X_1': 2}, 'd': {'X_1': 6}, 'e': {'X_2': 6}, + 'f': {'X_0': 16}}, + 'normalized_wysytax': {'a': {'X_2': 1}, + 'b': {'X_1': 1}, + 'c': {'X_2': 2}, + 'd': {'X_2': 3}, + 'e': {'X_1': 6}, 'f': {'X_0': 16}}}, - {'aflow_prototype_id': 'A_cF4_225_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cF4_225_a.html', - 'Notes': 'fcc', + {'Notes': 'fcc', 'Pearsons Symbol': 'cF4', 'Prototype': 'Cu', 'Space Group': 'Fm3m', 'Space Group Number': 225, 'Strukturbericht Designation': 'A1', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_cF4_225_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cF4_225_a.html', 'atom_labels': ['Au'], 'atom_positions': [[0.0, 0.0, 0.0]], 'lattice_vectors': [[0.0, @@ -12416,16 +12167,17 @@ structure_types_by_spacegroup = { [2.0400000000000002e-10, 2.0400000000000002e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}], - 227: [{'aflow_prototype_id': 'A2BC4_cF56_227_d_a_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2BC4_cF56_227_d_a_e.html', - 'Notes': 'spinel', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}], + 227: [{'Notes': 'spinel', 'Pearsons Symbol': 'cF56', 'Prototype': 'Al2MgO4', 'Space Group': 'Fd3m', 'Space Group Number': 227, 'Strukturbericht Designation': 'H11', 'Wyckoff Positions': 'ade', + 'aflow_prototype_id': 'A2BC4_cF56_227_d_a_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2BC4_cF56_227_d_a_e.html', 'atom_labels': ['Mg', 'Mg', 'Al', @@ -12458,33 +12210,37 @@ structure_types_by_spacegroup = { [4.0375e-10, 0.0, 4.0375e-10], [4.0375e-10, 4.0375e-10, 0.0]], 'normalized_wyckoff': {'b': {'X_2': 1}, + 'c': {'X_1': 2}, + 'e': {'X_0': 4}}, + 'normalized_wysytax': {'b': {'X_2': 1}, 'c': {'X_1': 2}, 'e': {'X_0': 4}}}, - {'aflow_prototype_id': 'A_cF8_227_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cF8_227_a.html', - 'Notes': 'diamond', + {'Notes': 'diamond', 'Pearsons Symbol': 'cF8', 'Prototype': 'C', 'Space Group': 'Fd3m', 'Space Group Number': 227, 'Strukturbericht Designation': 'A4', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_cF8_227_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cF8_227_a.html', 'atom_labels': ['C', 'C'], 'atom_positions': [[4.4375e-11, 4.4375e-11, 4.4375e-11], [3.10625e-10, 3.10625e-10, 3.10625e-10]], 'lattice_vectors': [[0.0, 1.775e-10, 1.775e-10], [1.775e-10, 0.0, 1.775e-10], [1.775e-10, 1.775e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}, - {'aflow_prototype_id': 'AB3C3_cF112_227_c_de_f', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C3_cF112_227_c_de_f.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'b': {'X_0': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'cF112', 'Prototype': 'CFe3W3', 'Space Group': 'Fd3m', 'Space Group Number': 227, 'Strukturbericht Designation': 'E93', 'Wyckoff Positions': 'cdef', + 'aflow_prototype_id': 'AB3C3_cF112_227_c_de_f', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB3C3_cF112_227_c_de_f.html', 'atom_labels': ['C', 'C', 'C', @@ -12559,16 +12315,20 @@ structure_types_by_spacegroup = { [-1.38e-10, -1.38e-10, -3.5328e-10]], 'lattice_vectors': [[0.0, 5.52e-10, 5.52e-10], [5.52e-10, 0.0, 5.52e-10], - [5.52e-10, 5.52e-10, 0.0]]}, - {'aflow_prototype_id': 'AB2_cF48_227_c_e', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_cF48_227_c_e.html', - 'Notes': 'also CTi2', + [5.52e-10, 5.52e-10, 0.0]], + 'normalized_wysytax': {'c': {'X_2': 1}, + 'd': {'X_3': 1}, + 'e': {'X_1': 2}, + 'f': {'X_0': 3}}}, + {'Notes': 'also CTi2', 'Pearsons Symbol': 'cF48', 'Prototype': 'Ca33Ge', 'Space Group': 'Fd3m', 'Space Group Number': 227, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ce', + 'aflow_prototype_id': 'AB2_cF48_227_c_e', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_cF48_227_c_e.html', 'atom_labels': ['C', 'C', 'C', @@ -12600,16 +12360,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[0.0, 4.3e-10, 4.3e-10], [4.3e-10, 0.0, 4.3e-10], [4.3e-10, 4.3e-10, 0.0]], - 'normalized_wyckoff': {'d': {'X_1': 1}, 'e': {'X_0': 2}}}, - {'aflow_prototype_id': 'A2B_cF24_227_d_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_cF24_227_d_a.html', - 'Notes': 'cubic laves', + 'normalized_wyckoff': {'d': {'X_1': 1}, 'e': {'X_0': 2}}, + 'normalized_wysytax': {'d': {'X_1': 1}, 'e': {'X_0': 2}}}, + {'Notes': 'cubic laves', 'Pearsons Symbol': 'cF24', 'Prototype': 'Cu2Mg', 'Space Group': 'Fd3m', 'Space Group Number': 227, 'Strukturbericht Designation': 'C15', 'Wyckoff Positions': 'ad', + 'aflow_prototype_id': 'A2B_cF24_227_d_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_cF24_227_d_a.html', 'atom_labels': ['Mg', 'Mg', 'Cu', 'Cu', 'Cu', 'Cu'], 'atom_positions': [[8.775e-11, 8.775e-11, 8.775e-11], [-8.775e-11, -8.775e-11, -8.775e-11], @@ -12620,16 +12381,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[0.0, 3.51e-10, 3.51e-10], [3.51e-10, 0.0, 3.51e-10], [3.51e-10, 3.51e-10, 0.0]], - 'normalized_wyckoff': {'b': {'X_1': 1}, 'c': {'X_0': 2}}}, - {'aflow_prototype_id': 'AB_cF16_227_a_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cF16_227_a_b.html', - 'Notes': '-', + 'normalized_wyckoff': {'b': {'X_1': 1}, 'c': {'X_0': 2}}, + 'normalized_wysytax': {'b': {'X_1': 1}, 'c': {'X_0': 2}}}, + {'Notes': '-', 'Pearsons Symbol': 'cF16', 'Prototype': 'NaTl', 'Space Group': 'Fd3m', 'Space Group Number': 227, 'Strukturbericht Designation': 'B32', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'AB_cF16_227_a_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB_cF16_227_a_b.html', 'atom_labels': ['Na', 'Na', 'Tl', 'Tl'], 'atom_positions': [[9.35375e-11, 9.35375e-11, 9.35375e-11], [6.547624999999999e-10, @@ -12640,16 +12402,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[0.0, 3.7415e-10, 3.7415e-10], [3.7415e-10, 0.0, 3.7415e-10], [3.7415e-10, 3.7415e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, - {'aflow_prototype_id': 'AB2_cF96_227_e_cf', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_cF96_227_e_cf.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}, 'b': {'X_1': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}, 'b': {'X_1': 1}}}, + {'Notes': '-', 'Pearsons Symbol': 'cF96', 'Prototype': 'NiTi2', 'Space Group': 'Fd3m', 'Space Group Number': 227, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'def', + 'aflow_prototype_id': 'AB2_cF96_227_e_cf', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB2_cF96_227_e_cf.html', 'atom_labels': ['Ti', 'Ti', 'Ti', @@ -12682,30 +12445,16 @@ structure_types_by_spacegroup = { [5.14122606e-10, 5.14122606e-10, 3.34824894e-10], [5.14122606e-10, 3.34824894e-10, 5.14122606e-10], [3.34824894e-10, 5.14122606e-10, 5.14122606e-10], - [-3.34824894e-10, - -3.34824894e-10, - -3.34824894e-10], - [-5.14122606e-10, - -5.14122606e-10, - -3.34824894e-10], - [-5.14122606e-10, - -3.34824894e-10, - -5.14122606e-10], - [-3.34824894e-10, - -5.14122606e-10, - -5.14122606e-10], + [-3.34824894e-10, -3.34824894e-10, -3.34824894e-10], + [-5.14122606e-10, -5.14122606e-10, -3.34824894e-10], + [-5.14122606e-10, -3.34824894e-10, -5.14122606e-10], + [-3.34824894e-10, -5.14122606e-10, -5.14122606e-10], [-1.4149125e-10, -1.4149125e-10, 8.1385767e-11], [-1.4149125e-10, 8.1385767e-11, -1.4149125e-10], [8.1385767e-11, -1.4149125e-10, -1.4149125e-10], - [-3.64368267e-10, - -1.4149125e-10, - -1.4149125e-10], - [-1.4149125e-10, - -3.64368267e-10, - -1.4149125e-10], - [-1.4149125e-10, - -1.4149125e-10, - -3.64368267e-10], + [-3.64368267e-10, -1.4149125e-10, -1.4149125e-10], + [-1.4149125e-10, -3.64368267e-10, -1.4149125e-10], + [-1.4149125e-10, -1.4149125e-10, -3.64368267e-10], [1.4149125e-10, 1.4149125e-10, -8.1385767e-11], [1.4149125e-10, -8.1385767e-11, 1.4149125e-10], [-8.1385767e-11, 1.4149125e-10, 1.4149125e-10], @@ -12714,16 +12463,19 @@ structure_types_by_spacegroup = { [1.4149125e-10, 1.4149125e-10, 3.64368267e-10]], 'lattice_vectors': [[0.0, 5.65965e-10, 5.65965e-10], [5.65965e-10, 0.0, 5.65965e-10], - [5.65965e-10, 5.65965e-10, 0.0]]}, - {'aflow_prototype_id': 'A2B_cF24_227_c_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_cF24_227_c_a.html', - 'Notes': 'ideal beta cristobalite', + [5.65965e-10, 5.65965e-10, 0.0]], + 'normalized_wysytax': {'c': {'X_0': 1}, + 'e': {'X_1': 2}, + 'f': {'X_0': 3}}}, + {'Notes': 'ideal beta cristobalite', 'Pearsons Symbol': 'cF24', 'Prototype': 'O2Si', 'Space Group': 'Fd3m', 'Space Group Number': 227, 'Strukturbericht Designation': 'C9', 'Wyckoff Positions': 'ac', + 'aflow_prototype_id': 'A2B_cF24_227_c_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B_cF24_227_c_a.html', 'atom_labels': ['O', 'O', 'O', 'O', 'Si', 'Si'], 'atom_positions': [[0.0, 0.0, 0.0], [1.7915e-10, 1.7915e-10, 0.0], @@ -12736,16 +12488,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[0.0, 3.583e-10, 3.583e-10], [3.583e-10, 0.0, 3.583e-10], [3.583e-10, 3.583e-10, 0.0]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 2}}}, - {'aflow_prototype_id': 'A_cF136_227_aeg', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cF136_227_aeg.html', - 'Notes': 'clathrate', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'c': {'X_0': 2}}, + 'normalized_wysytax': {'b': {'X_1': 1}, 'd': {'X_0': 2}}}, + {'Notes': 'clathrate', 'Pearsons Symbol': 'cF136', 'Prototype': 'Si34', 'Space Group': 'Fd3m', 'Space Group Number': 227, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'aeg', + 'aflow_prototype_id': 'A_cF136_227_aeg', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cF136_227_aeg.html', 'atom_labels': ['Si', 'Si', 'Si', @@ -12878,27 +12631,26 @@ structure_types_by_spacegroup = { [-1.0048064000000002e-10, 1.7851664000000002e-10, -2.7111936000000003e-10]], - 'lattice_vectors': [[0.0, - 7.432000000000001e-10, - 7.432000000000001e-10], - [7.432000000000001e-10, - 0.0, - 7.432000000000001e-10], + 'lattice_vectors': [[0.0, 7.432000000000001e-10, 7.432000000000001e-10], + [7.432000000000001e-10, 0.0, 7.432000000000001e-10], [7.432000000000001e-10, 7.432000000000001e-10, 0.0]], 'normalized_wyckoff': {'b': {'X_0': 1}, + 'e': {'X_0': 4}, + 'g': {'X_0': 12}}, + 'normalized_wysytax': {'b': {'X_0': 1}, 'e': {'X_0': 4}, 'g': {'X_0': 12}}}], - 229: [{'aflow_prototype_id': 'AB4C3_cI16_229_a_c_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4C3_cI16_229_a_c_b.html', - 'Notes': 'hypothetical ferrite structure', + 229: [{'Notes': 'hypothetical ferrite structure', 'Pearsons Symbol': 'cI16', 'Prototype': 'CrFe4Ni3', 'Space Group': 'Im3m', 'Space Group Number': 229, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abc', + 'aflow_prototype_id': 'AB4C3_cI16_229_a_c_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB4C3_cI16_229_a_c_b.html', 'atom_labels': ['Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni'], 'atom_positions': [[0.0, 0.0, 0.0], [1.4350000000000002e-10, @@ -12927,16 +12679,19 @@ structure_types_by_spacegroup = { -2.8700000000000004e-10]], 'normalized_wyckoff': {'a': {'X_2': 1}, 'b': {'X_1': 3}, - 'c': {'X_0': 4}}}, - {'aflow_prototype_id': 'AB12C3_cI32_229_a_h_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB12C3_cI32_229_a_h_b.html', - 'Notes': 'hypothetical austenite structure', + 'c': {'X_0': 4}}, + 'normalized_wysytax': {'a': {'X_1': 1}, + 'b': {'X_0': 3}, + 'c': {'X_2': 1}}}, + {'Notes': 'hypothetical austenite structure', 'Pearsons Symbol': 'cI32', 'Prototype': 'CrFe12Ni3', 'Space Group': 'Im3m', 'Space Group Number': 229, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'abh', + 'aflow_prototype_id': 'AB12C3_cI32_229_a_h_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/AB12C3_cI32_229_a_h_b.html', 'atom_labels': ['Cr', 'Fe', 'Fe', @@ -12974,16 +12729,19 @@ structure_types_by_spacegroup = { [3.52e-10, 3.52e-10, -3.52e-10]], 'normalized_wyckoff': {'a': {'X_2': 1}, 'b': {'X_1': 3}, - 'h': {'X_0': 12}}}, - {'aflow_prototype_id': 'A2B7_cI54_229_e_afh', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B7_cI54_229_e_afh.html', - 'Notes': 'hypothetical ferrite structure', + 'h': {'X_0': 12}}, + 'normalized_wysytax': {'a': {'X_2': 1}, + 'b': {'X_1': 3}, + 'h': {'X_0': 6}}}, + {'Notes': 'hypothetical ferrite structure', 'Pearsons Symbol': 'cI54', 'Prototype': 'CrFe20Ni6', 'Space Group': 'Im3m', 'Space Group Number': 229, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'aefh', + 'aflow_prototype_id': 'A2B7_cI54_229_e_afh', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B7_cI54_229_e_afh.html', 'atom_labels': ['Cr', 'Fe', 'Fe', @@ -13060,16 +12818,20 @@ structure_types_by_spacegroup = { 'normalized_wyckoff': {'a': {'X_2': 1}, 'e': {'X_1': 6}, 'f': {'X_0': 8}, - 'h': {'X_0': 12}}}, - {'aflow_prototype_id': 'A3B_cI8_229_b_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cI8_229_b_a.html', - 'Notes': '-', + 'h': {'X_0': 12}}, + 'normalized_wysytax': {'a': {'X_2': 1}, + 'e': {'X_1': 6}, + 'f': {'X_0': 2}, + 'h': {'X_0': 6}}}, + {'Notes': '-', 'Pearsons Symbol': 'cI5', 'Prototype': 'La2O3', 'Space Group': 'Im3m', 'Space Group Number': 229, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'ab', + 'aflow_prototype_id': 'A3B_cI8_229_b_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A3B_cI8_229_b_a.html', 'atom_labels': ['La', 'O', 'O', 'O'], 'atom_positions': [[0.0, 0.0, 0.0], [2.255e-10, 0.0, 0.0], @@ -13078,16 +12840,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[-2.255e-10, 2.255e-10, 2.255e-10], [2.255e-10, -2.255e-10, 2.255e-10], [2.255e-10, 2.255e-10, -2.255e-10]], - 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 3}}}, - {'aflow_prototype_id': 'A4B3_cI14_229_c_b', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B3_cI14_229_c_b.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_1': 1}, 'b': {'X_0': 3}}, + 'normalized_wysytax': {'a': {'X_1': 1}, 'b': {'X_0': 3}}}, + {'Notes': '-', 'Pearsons Symbol': 'cI14', 'Prototype': 'O4Pt3', 'Space Group': 'Im3m', 'Space Group Number': 229, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'bc', + 'aflow_prototype_id': 'A4B3_cI14_229_c_b', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B3_cI14_229_c_b.html', 'atom_labels': ['O', 'O', 'O', 'O', 'Pt', 'Pt', 'Pt'], 'atom_positions': [[1.5565e-10, 1.5565e-10, -1.5565e-10], [1.5565e-10, -1.5565e-10, 1.5565e-10], @@ -13099,16 +12862,17 @@ structure_types_by_spacegroup = { 'lattice_vectors': [[-3.113e-10, 3.113e-10, 3.113e-10], [3.113e-10, -3.113e-10, 3.113e-10], [3.113e-10, 3.113e-10, -3.113e-10]], - 'normalized_wyckoff': {'b': {'X_1': 3}, 'c': {'X_0': 4}}}, - {'aflow_prototype_id': 'A2B7_cI54_229_e_afh', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B7_cI54_229_e_afh.html', - 'Notes': 'see CrFe20Ni6', + 'normalized_wyckoff': {'b': {'X_1': 3}, 'c': {'X_0': 4}}, + 'normalized_wysytax': {'b': {'X_0': 3}, 'c': {'X_1': 1}}}, + {'Notes': 'see CrFe20Ni6', 'Pearsons Symbol': 'cI54', 'Prototype': 'Sb2Tl7', 'Space Group': 'Im3m', 'Space Group Number': 229, 'Strukturbericht Designation': 'L22', 'Wyckoff Positions': 'aefh', + 'aflow_prototype_id': 'A2B7_cI54_229_e_afh', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A2B7_cI54_229_e_afh.html', 'atom_labels': ['Tl', 'Tl', 'Tl', @@ -13209,31 +12973,36 @@ structure_types_by_spacegroup = { 'normalized_wyckoff': {'a': {'X_0': 1}, 'e': {'X_1': 6}, 'f': {'X_0': 8}, - 'h': {'X_0': 12}}}, - {'aflow_prototype_id': 'A_cI2_229_a', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cI2_229_a.html', - 'Notes': 'bcc', + 'h': {'X_0': 12}}, + 'normalized_wysytax': {'a': {'X_0': 1}, + 'e': {'X_1': 6}, + 'f': {'X_0': 2}, + 'h': {'X_0': 6}}}, + {'Notes': 'bcc', 'Pearsons Symbol': 'cI2', 'Prototype': 'W', 'Space Group': 'Im3m', 'Space Group Number': 229, 'Strukturbericht Designation': 'A2', 'Wyckoff Positions': 'a', + 'aflow_prototype_id': 'A_cI2_229_a', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A_cI2_229_a.html', 'atom_labels': ['Nb'], 'atom_positions': [[0.0, 0.0, 0.0]], 'lattice_vectors': [[-1.65e-10, 1.65e-10, 1.65e-10], [1.65e-10, -1.65e-10, 1.65e-10], [1.65e-10, 1.65e-10, -1.65e-10]], - 'normalized_wyckoff': {'a': {'X_0': 1}}}], - 230: [{'aflow_prototype_id': 'A4B3_cI112_230_af_g', - 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B3_cI112_230_af_g.html', - 'Notes': '-', + 'normalized_wyckoff': {'a': {'X_0': 1}}, + 'normalized_wysytax': {'a': {'X_0': 1}}}], + 230: [{'Notes': '-', 'Pearsons Symbol': 'cI112', 'Prototype': 'Ga4Ni3', 'Space Group': 'Ia3d', 'Space Group Number': 230, 'Strukturbericht Designation': '-', 'Wyckoff Positions': 'afg', + 'aflow_prototype_id': 'A4B3_cI112_230_af_g', + 'aflow_prototype_url': 'http://www.aflowlib.org/CrystalDatabase/A4B3_cI112_230_af_g.html', 'atom_labels': ['Ga', 'Ga', 'Ga', @@ -13399,4 +13168,7 @@ structure_types_by_spacegroup = { [5.7055e-10, 5.7055e-10, -5.7055e-10]], 'normalized_wyckoff': {'a': {'X_0': 1}, 'f': {'X_0': 3}, - 'g': {'X_1': 3}}}]} + 'g': {'X_1': 3}}, + 'normalized_wysytax': {'a': {'X_0': 5}, + 'f': {'X_0': 18}, + 'g': {'X_1': 12}}}]}