diff --git a/examples/MgO/CompetingPhases/MgO_chempots.json b/examples/MgO/CompetingPhases/MgO_chempots.json new file mode 100644 index 000000000..0edded600 --- /dev/null +++ b/examples/MgO/CompetingPhases/MgO_chempots.json @@ -0,0 +1 @@ +{"limits": {"MgO-Mg": {"Mg": -1.73606, "O": -10.78077}, "MgO-O2": {"Mg": -7.38178, "O": -5.13505}}, "elemental_refs": {"O": -5.13505, "Mg": -1.73606}, "limits_wrt_el_refs": {"MgO-Mg": {"Mg": 0.0, "O": -5.64572}, "MgO-O2": {"Mg": -5.64572, "O": 0.0}}} \ No newline at end of file diff --git a/examples/MgO/CompetingPhases/mgo_chempots.csv b/examples/MgO/CompetingPhases/mgo_chempots.csv deleted file mode 100644 index 8c8997147..000000000 --- a/examples/MgO/CompetingPhases/mgo_chempots.csv +++ /dev/null @@ -1,3 +0,0 @@ -Limit,Mg,O -MgO-Mg,0.0,-5.64572 -MgO-O2,-5.64572,0.0 diff --git a/examples/MgO/CompetingPhases/mgo_competing_phase_energies.csv b/examples/MgO/CompetingPhases/mgo_competing_phase_energies.csv deleted file mode 100644 index c5a11c4f6..000000000 --- a/examples/MgO/CompetingPhases/mgo_competing_phase_energies.csv +++ /dev/null @@ -1,6 +0,0 @@ -Formula,Formation Energy (eV/fu),Formation Energy (eV/atom),DFT Energy (eV/atom),DFT Energy (eV/fu),DFT Energy (eV),k-points,Mg,O -MgO,-5.6457195225,-2.82285976125,-6.25841392,-12.51682784,-12.51682784,8x8x8,1.0,1.0 -Mg,0.0,0.0,-1.7360624375,-1.7360624375,-6.94424975,7x7x2,1.0,0.0 -Mg,0.008940977500000002,0.008940977500000002,-1.72712146,-1.72712146,-5.18136438,7x7x7,1.0,0.0 -Mg,0.015062012500000055,0.015062012500000055,-1.721000425,-1.721000425,-3.44200085,9x9x5,1.0,0.0 -O2,0.0,0.0,-5.13504588,-10.27009176,-10.27009176,1x1x1,0.0,2.0 diff --git a/tests/data/CdTe_defect_gen.json b/tests/data/CdTe_defect_gen.json index bc1b59fbe..f397beb09 100644 --- a/tests/data/CdTe_defect_gen.json +++ b/tests/data/CdTe_defect_gen.json @@ -1 +1 @@ -{"@module": "doped.generation", "@class": "DefectsGenerator", "defects": {"vacancies": [{"@module": "doped.core", "@class": "Vacancy", 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newline at end of file diff --git a/tests/data/cd_i_supercell_defect_gen.json b/tests/data/cd_i_supercell_defect_gen.json index 3c9e24056..47833f032 100644 --- a/tests/data/cd_i_supercell_defect_gen.json +++ b/tests/data/cd_i_supercell_defect_gen.json @@ -1 +1 @@ -{"@module": "doped.generation", "@class": "DefectsGenerator", "defects": {"vacancies": [{"@module": "doped.core", "@class": "Vacancy", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 9.81099, 9.81099], [9.81099, 0.0, 9.81099], [9.81099, 9.81099, 0.0]], "pbc": [true, true, true], "a": 13.874835118306812, "b": 13.874835118306812, "c": 13.874835118306812, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 1888.7239821246267}, "properties": {}, "sites": [{"species": [{"element": "Cd", "oxidation_state": 0, "spin": null, "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "properties": {}, "label": "Cd", "xyz": [0.0, 0.0, 0.0]}, 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