├── .editorconfig ├── .github ├── dependabot.yml └── workflows │ ├── deps.yml │ └── tests.yml ├── .gitignore ├── .pre-commit-config.yaml ├── CHANGELOG.rst ├── CONTRIBUTING.rst ├── CONTRIBUTORS.rst ├── LICENSE ├── README.md ├── examples ├── BrunnerNN-method-comparison.ipynb ├── CrystalNN-oxidation-state-effects.ipynb ├── CrystalNN-tolerances.ipynb ├── EconNN-tolerance-tuning.ipynb ├── Using-NN-classes.ipynb ├── VoronoiNN-tolerance-tuning.ipynb ├── benchmarking-custom-structures.ipynb ├── cation_anion_bonding_only.ipynb ├── introduction-to-MaterialsCoord.ipynb ├── overbinding-vs-underbinding.ipynb ├── perturbation-analysis.ipynb ├── plot-binary-structures.ipynb ├── plot-defect-structures.ipynb ├── plot-elemental-structures.ipynb ├── plot-intermetallic-structures.ipynb ├── plot-ternary-structures.ipynb ├── plots │ ├── BrunnerNN-comparison.pdf │ ├── CrystalNN-comparison.pdf │ ├── CrystalNN-tolerances.pdf │ ├── EconNN-tolerance-tuning.pdf │ ├── VoronoiNN-tolerance-tuning.pdf │ ├── all-structures-cation-anion-difference.pdf │ ├── all-structures-cation-anion.pdf │ ├── all-structures.pdf │ ├── binary-anion-cation-anion.pdf │ ├── binary-anion.pdf │ ├── binary-cation-cation-anion.pdf │ ├── binary-cation.pdf │ ├── elemental.pdf │ ├── intermetallics.pdf │ ├── over-under-binding.pdf │ ├── perturbation-tolerance.pdf │ ├── symmetry.pdf │ ├── ternary-anion-cation-anion.pdf │ ├── ternary-anion.pdf │ ├── ternary-cation-cation-anion.pdf │ ├── ternary-cation.pdf │ ├── timing.pdf │ └── vacancies.pdf ├── symmetrical-bonding.ipynb └── timing.ipynb ├── materialscoord ├── __init__.py ├── core.py ├── einstein_crystal_perturbation.py ├── plot.py ├── structures │ ├── A2BX4 │ │ ├── BaAl2O4_21080.json │ │ ├── Be2SiO4_phenakite_64942.json │ │ ├── CaB2O4_34641.json │ │ ├── CaFe2O4_166080.json │ │ ├── Fe2SiO4_olivine_4353.json │ │ ├── K2NiF4_73450.json │ │ ├── K2SO4_beta_2827.json │ │ ├── MgAl2O4_spinel_31373.json │ │ ├── Na2SO4_thenardite_2895.json │ │ └── Sr2PbO4_16806.json │ ├── ABX3 │ │ ├── BaTiO3_67520.json │ │ ├── CaCO3_aragonite_15194.json │ │ ├── CaCO3_calcite_18164.json │ │ ├── FeTiO3_ilmenite_9805.json │ │ └── SrTiO3_perovskite_80871.json │ ├── ABX4 │ │ ├── AlAsO4_33254.json │ │ ├── BAsO4_highcristobalite_26891.json │ │ ├── BaZnF4_182604.json │ │ ├── CaWO4_scheelite_15586.json │ │ ├── CePO4_monazite_79746.json │ │ ├── CrVO4_27508.json │ │ ├── FeWO4_wolframite_26811.json │ │ ├── GaPO4_lowcristobalite_97550.json │ │ ├── MgUO4_24725.json │ │ ├── MnMoO4_alpha_15615.json │ │ ├── SbNbO4_20344.json │ │ ├── TlAlF4_202453.json │ │ ├── ZnSO4_71018.json │ │ └── ZrSiO4_zircon_15759.json │ ├── clusters │ │ ├── cluster_Al10H54O38.json │ │ ├── cluster_Al11H54O38.json │ │ ├── cluster_Al12H54O38.json │ │ ├── cluster_Al13H48O40.json │ │ ├── cluster_Al13H51O41.json │ │ ├── cluster_Al13H66O48.json │ │ ├── cluster_Al13H72O48.json │ │ ├── cluster_Al14H66O48.json │ │ ├── cluster_Al15H66O48.json │ │ ├── cluster_Al16H78O58.json │ │ ├── cluster_Al1H10O5.json │ │ ├── cluster_Al1H12O6.json │ │ ├── cluster_Al20H96O72.json │ │ ├── cluster_Al26H132O92.json │ │ ├── cluster_Al26H90O78.json │ │ ├── cluster_Al2H18O10.json │ │ ├── cluster_Al3H24O14.json │ │ ├── cluster_Al3H27O15.json │ │ ├── cluster_Al4H26O16.json │ │ ├── cluster_Al4H30O18.json │ │ ├── cluster_Al4H30O19.json │ │ ├── cluster_Al5H36O22.json │ │ ├── cluster_Al6H24O18.json │ │ ├── cluster_Al6H32O22.json │ │ ├── cluster_Al6H36O24.json │ │ ├── cluster_Al7H36O24.json │ │ ├── cluster_Al8H42O28.json │ │ └── cluster_Al8H50O32.json │ ├── common_binaries │ │ ├── Al2O3_corundum_9770.json │ │ ├── CsCl_53847.json │ │ ├── Cu5Zn8_gamma_brass_2092.json │ │ ├── Fe3O4_inv_spinel_26410.json │ │ ├── NaCl_rocksalt_100633.json │ │ ├── NiAs_5245.json │ │ ├── Pb3O4_22325.json │ │ ├── Th3P4_25724.json │ │ ├── TiO2_rutile_9852.json │ │ ├── ZnS_sphalerite_651455.json │ │ └── ZnS_wurtzite_67453.json │ ├── elemental │ │ ├── As_alpha_16518.json │ │ ├── C_diamond_52054.json │ │ ├── C_graphite_76767.json │ │ ├── Cu_52256.json │ │ ├── Ga_12174.json │ │ ├── Hg_alpha_104296.json │ │ ├── La_43573.json │ │ ├── Mg_52260.json │ │ ├── Mn_alpha_42743.json │ │ ├── Mn_beta_41775.json │ │ ├── P_black_23836.json │ │ ├── Se_trigonal_23068.json │ │ ├── Sm_76031.json │ │ ├── Sn_beta_106072.json │ │ ├── U_alpha_16056.json │ │ └── W_alpha_43667.json │ ├── intermetallics │ │ ├── AgMgSb_259186.json │ │ ├── AlB2_606058.json │ │ ├── CaCu5_619215.json │ │ ├── CaIn2_58686.json │ │ ├── CeAl2Ga2_606460.json │ │ ├── KHg2_104303.json │ │ ├── MgCu2_46007.json │ │ ├── MgZn2_46006.json │ │ ├── Mn5Si3_166772.json │ │ ├── MnCu2Al_607010.json │ │ ├── Mo2FeB2_5431.json │ │ ├── Th2Zn17_653256.json │ │ ├── ThMn12_104986.json │ │ ├── TiNiSi_18188.json │ │ └── ZrNiAl_152131.json │ ├── laves │ │ ├── MgCu2_laves_46007.json │ │ ├── MgNi2_laves_104838.json │ │ └── MgZn2_laves_46006.json │ ├── misc │ │ ├── C3N_mp-1014297_computed.json │ │ └── Rb3Cr_mp-975045_computed.json │ ├── mixed │ │ ├── Ca2MgSi2O7_melilite_50065.json │ │ ├── Ca5V3O12F_apatite_172997.json │ │ ├── CuSbPbS3_buornonite_182267.json │ │ └── Y3Al5O12_garnet_93634.json │ ├── structures.yaml │ ├── vacancies │ │ ├── v_C_C_diamond_52054.json │ │ ├── v_C_C_graphite_76767.json │ │ ├── v_Ga_GaPO4_lowcristobalite_97550.json │ │ ├── v_Mn_MnMoO4_alpha_15615.json │ │ ├── v_Zn_ZnS_sphalerite_651455.json │ │ └── v_Zn_ZnS_wurtzite_67453.json │ └── zeolites │ │ ├── AlPO4_91671.json │ │ └── SiO2_413210.json └── tests │ ├── __init__.py │ ├── test_core.py │ ├── test_einstein.py │ └── test_plot.py ├── requirements-optional.txt ├── requirements.txt └── setup.py /.editorconfig: -------------------------------------------------------------------------------- 1 | [*.py] 2 | max_line_length=88 3 | -------------------------------------------------------------------------------- /.github/dependabot.yml: -------------------------------------------------------------------------------- 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