Table 1 AFLOW.org entries equivalent to an input sodium chloride (rocksalt) compound. A list of equivalent compounds to the Prototype Encyclopedia’s rocksalt structure with the default degrees of freedom (label=AB_cF8_225_a_b, parameters=5.64 Å). The compound name, auid, misfit (ϵ), and enthalpy per atom (Hatom) are listed for all similar structures in the database. Volume scaling is suppressed for the comparison to incorporate volume differences. The first 25 and last 2 entries are from AFLOW’s ICSD and LIB2 catalogs, respectively.
From: AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes
compound | auid | ϵ | Hatom (eV/atom) |
|---|---|---|---|
ClNa | aflow:d241535faf2a4519 | 0.00514317 | −3.39101 |
ClNa | aflow:82a178672a734c47 | 0.00537828 | −3.39082 |
ClNa | aflow:1cd71114972d46dd | 0.00514250 | −3.39078 |
ClNa | aflow:d0c93a9396dc599e | 0.00496982 | −3.39075 |
ClNa | aflow:5699b196418c6044 | 0.00450831 | −3.39066 |
ClNa | aflow:9017f9c64ead22ab | 0.00434390 | −3.39062 |
ClNa | aflow:39ab5e62afdb5ac0 | 0.00429571 | −3.39062 |
ClNa | aflow:c16c0f1c061f7d3e | 0.00424606 | −3.39061 |
ClNa | aflow:2f4b5e32510830a0 | 0.00427698 | −3.39061 |
ClNa | aflow:b5ab343f3a484538 | 0.00421818 | −3.39060 |
ClNa | aflow:cc41860d69de2888 | 0.00405508 | −3.39056 |
ClNa | aflow:b2ec4b68e12f3674 | 0.00404585 | −3.39056 |
ClNa | aflow:4f19021768a3118a | 0.00399452 | −3.39055 |
ClNa | aflow:ec23029a18d3fec9 | 0.00373730 | −3.39049 |
ClNa | aflow:a4652bde28e67c3d | 0.00339698 | −3.39041 |
ClNa | aflow:18ebb85b07a92f89 | 0.00386555 | −3.39033 |
ClNa | aflow:1354bbef4edd80b3 | 0.00383458 | −3.39032 |
ClNa | aflow:182f848dd10cc403 | 0.00383093 | −3.39031 |
ClNa | aflow:d996b8d524516c24 | 0.00380678 | −3.39030 |
ClNa | aflow:a5755554aaf5d10e | 0.00379748 | −3.39030 |
ClNa | aflow:9466351a9cbac2c9 | 0.00379835 | −3.39030 |
ClNa | aflow:9a28207fd647e477 | 0.00379460 | −3.39029 |
ClNa | aflow:e3e31c4914d59e25 | 0.00379517 | −3.39029 |
ClNa | aflow:fd711a60dbfba2de | 0.00378193 | −3.39028 |
ClNa | aflow:55d2cbd0f4018884 | 0.00405470 | −3.39013 |
ClNa | aflow:3bd528dd9f88be7d | 0.00395044 | −3.39233 |
ClNa | aflow:f4b806d73482566c | 0.00345690 | −3.39121 |
