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- {
- "comment": "This is a sample input file. Unrecognized attributes (like the ones prepended with '_' are ignored.",
- "data":
- {
- "max_pass": 100000, "measurements":
- [
- {"quantity": "formation_energy"},
- {"quantity": "potential_energy"},
- {"quantity": "atom_frac"},
- {"quantity": "site_frac"},
- {"precision": 0.001, "quantity": "comp"},
- {"quantity": "comp_n"}
- ],
- "storage":
- {
- "output_format": "csv", "write_trajectory": false, "write_observations": true, "output_directory": "./mc_path"
- },
- "sample_period": 1, "_m":
- [
- {
- "quantity": "all_correlations"
- }
- ], "sample_by": "pass"
- },
- "initialization":
- {
- "clex": "formation_energy", "motif":
- {
- "configname": "SCEL1_1_1_1_0_0_0/2"
- },
- "matrix":
- [
- [14, 0, 0], [0, 14, 0], [0, 0, 14]
- ],
- "eci": "default", "calctype": "default", "ref": "default", "bset": "default"
- },
- "driver":
- {
- "incremental_conditions":
- {
- "param_chem_pot":
- {
- "a": 0.00, "b": 1
- },
- "tolerance": 0.001, "temperature": 0.0
- },
- "initial_conditions":
- {
- "param_chem_pot":
- {
- "a": -3.0, "b": -10
- },
- "tolerance": 0.001, "temperature": 1173.0
- },
- "mode": "incremental", "final_conditions":
- {
- "param_chem_pot":
- {
- "a": -3.0, "b": 10
- },
- "tolerance": 0.001, "temperature": 1173.0
- }
- },
- "type": "grand_canonical"
- }
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