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mp1048_defect_formation_energies.json
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mp1048_defect_formation_energies.json
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{"800": {"chemical_potential": {"Ni": -6.116983560003594, "Ti": -7.953627701453915}, "formation_enthalpies": {"antisites": [{"site_index": 1, "formation_energy": 1.3017192785496974, "site_multiplicity": 2, "substitution_specie": "Ni", "label": "$Ni_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3497757014503549, "site_multiplicity": 2, "substitution_specie": "Ti", "label": "$Ti_{Ni}$", "site_specie": "Ni"}], "vacancies": [{"site_index": 1, "formation_energy": 2.657541698546079, "site_multiplicity": 2, "label": "$V_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.30144855999644, "site_multiplicity": 2, "label": "$V_{Ni}$", "site_specie": "Ni"}]}}, "900": {"chemical_potential": {"Ni": -6.116120812640527, "Ti": -7.954490457853713}, "formation_enthalpies": {"antisites": [{"site_index": 1, "formation_energy": 1.2999937747868326, "site_multiplicity": 2, "substitution_specie": "Ni", "label": "$Ni_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3515012052132196, "site_multiplicity": 2, "substitution_specie": "Ti", "label": "$Ti_{Ni}$", "site_specie": "Ni"}], "vacancies": [{"site_index": 1, "formation_energy": 2.6566789421462813, "site_multiplicity": 2, "label": "$V_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3023113073595072, "site_multiplicity": 2, "label": "$V_{Ni}$", "site_specie": "Ni"}]}}, "650": {"chemical_potential": {"Ni": -6.118220135982619, "Ti": -7.952391124398759}, "formation_enthalpies": {"antisites": [{"site_index": 1, "formation_energy": 1.3041924315838784, "site_multiplicity": 2, "substitution_specie": "Ni", "label": "$Ni_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3473025484161738, "site_multiplicity": 2, "substitution_specie": "Ti", "label": "$Ti_{Ni}$", "site_specie": "Ni"}], "vacancies": [{"site_index": 1, "formation_energy": 2.658778275601235, "site_multiplicity": 2, "label": "$V_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3002119840174151, "site_multiplicity": 2, "label": "$V_{Ni}$", "site_specie": "Ni"}]}}, "750": {"chemical_potential": {"Ni": -6.117405024724292, "Ti": -7.953206235932937}, "formation_enthalpies": {"antisites": [{"site_index": 1, "formation_energy": 1.3025622087913735, "site_multiplicity": 2, "substitution_specie": "Ni", "label": "$Ni_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3489327712086787, "site_multiplicity": 2, "substitution_specie": "Ti", "label": "$Ti_{Ni}$", "site_specie": "Ni"}], "vacancies": [{"site_index": 1, "formation_energy": 2.6579631640670573, "site_multiplicity": 2, "label": "$V_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3010270952757423, "site_multiplicity": 2, "label": "$V_{Ni}$", "site_specie": "Ni"}]}}, "850": {"chemical_potential": {"Ni": -6.116555084305671, "Ti": -7.954056179600837}, "formation_enthalpies": {"antisites": [{"site_index": 1, "formation_energy": 1.3008623247048527, "site_multiplicity": 2, "substitution_specie": "Ni", "label": "$Ni_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3506326552951995, "site_multiplicity": 2, "substitution_specie": "Ti", "label": "$Ti_{Ni}$", "site_specie": "Ni"}], "vacancies": [{"site_index": 1, "formation_energy": 2.6571132203991574, "site_multiplicity": 2, "label": "$V_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3018770356943632, "site_multiplicity": 2, "label": "$V_{Ni}$", "site_specie": "Ni"}]}}, "600": {"chemical_potential": {"Ni": -6.118608940188247, "Ti": -7.952002320183595}, "formation_enthalpies": {"antisites": [{"site_index": 1, "formation_energy": 1.3049700400046707, "site_multiplicity": 2, "substitution_specie": "Ni", "label": "$Ni_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3465249399953816, "site_multiplicity": 2, "substitution_specie": "Ti", "label": "$Ti_{Ni}$", "site_specie": "Ni"}], "vacancies": [{"site_index": 1, "formation_energy": 2.659167079816399, "site_multiplicity": 2, "label": "$V_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.2998231798117867, "site_multiplicity": 2, "label": "$V_{Ni}$", "site_specie": "Ni"}]}}, "700": {"chemical_potential": {"Ni": -6.117817906330583, "Ti": -7.952793354102695}, "formation_enthalpies": {"antisites": [{"site_index": 1, "formation_energy": 1.303387972227906, "site_multiplicity": 2, "substitution_specie": "Ni", "label": "$Ni_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3481070077721462, "site_multiplicity": 2, "substitution_specie": "Ti", "label": "$Ti_{Ni}$", "site_specie": "Ni"}], "vacancies": [{"site_index": 1, "formation_energy": 2.658376045897299, "site_multiplicity": 2, "label": "$V_{Ti}$", "site_specie": "Ti"}, {"site_index": 2, "formation_energy": 1.3006142136694514, "site_multiplicity": 2, "label": "$V_{Ni}$", "site_specie": "Ni"}]}}}