crystal-lab-data / dft /1856 /result.json
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data: 5402 structures, 8 DFT jobs
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{
"lab_id": 1856,
"formula": "SrCaCdP2",
"name": "Cadmophosphide",
"mace_e_hull": null,
"finished": 1793283976.496874,
"vs": {
"Ca2CdP2": 0.5,
"Sr2CdP2": 0.5
},
"e_hull_dft": -0.024,
"status": "pass",
"note": "re-checked vs beta-Ca2CdP2 (CCDC 2054635): beta is +7.6 meV/atom vs alpha; hull uses the lower form"
}