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Section section\_energy\_code\_independent contains code-independent total energies, obtained by subtracting some reference energy calculated with the same code, created to allow for comparisons among different codes and numerical settings.
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This page is in construction, as we have not evaluated any of these shifted energies, yet.
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These energies can be calculated with different methods, here is a list of the valid methods.
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# values for energy\_code\_independent\_type
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## energy\_atomization\_method\_consistent
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Total energy of the system minus the energy of the constituent atoms (multiplied by their stoichiometric coefficients). The energy of the atoms is calculated as isolated atom, with all the numerical settings identical to those of the considered system.
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## energy\_atomization\_converged\_reference_1
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Total energy of the system minus the energy of the constituent atoms (multiplied by their stoichiometric coefficients). The energy of the atoms is calculated as isolated atom, with all the numerical settings set to yield a converged energy (e.g., basis set limit).
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## energy\_formation\_converged\_reference_1
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Total energy of the system minus the energy of the constituent atoms (multiplied by their stoichiometric coefficients). The energy of the atoms is calculated as the energy per atom of a reference one-component crystalline solid, namely the ground-state crystal structure for each atomic species. The numerical settings identical to those of the considered system.
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## energy\_formation\_method\_consistent
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Total energy of the system minus the energy of the constituent atoms (multiplied by their stoichiometric coefficients). The energy of the atoms is calculated as the energy per atom of a reference one-component crystalline solid, namely the ground-state crystal structure for each atomic species. The numerical settings are set to yield a converged energy (e.g., basis set limit).
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## energy\_code\_independent\_fitted\_1
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Total energy of the system minus the energy of the constituent atoms (multiplied by their stoichiometric coefficients). The energy of the atoms is fitted from a dataset, according to fit method '1'. calculated
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*Details on the dataset and fit method '1' come here* |