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Code/database.md
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### Notes
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- The coordinates at the last step of one stage match the first step coordinates of the next stage
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- In some cases, the Hartree Fork results were copied to the raw DFT
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### Key-Value Structure
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- **Keys**:
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'gradient': {'atom': f'{element_letter}', 'charge': float(charge_val), 'dx': float(dx_val), 'dy': float(dy_val), 'dz': float(dz_val)}, ...
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}
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```
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Note:
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### Accessing LMDB Example
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### Notes
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- The coordinates at the last step of one stage match the first step coordinates of the next stage
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- In some cases, the Hartree Fork results were copied to the raw DFT first substage files and in this case the value of `DFT_1st` is None
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### Key-Value Structure
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- **Keys**:
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'gradient': {'atom': f'{element_letter}', 'charge': float(charge_val), 'dx': float(dx_val), 'dy': float(dy_val), 'dz': float(dz_val)}, ...
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}
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```
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Note: `DFT_1st` stage for each molecule is calculated with either FireFly or SMASH. For SMASH method, it does not contain a charge value associated with each atom.
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### Accessing LMDB Example
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