Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Assessment of accuracy based on the results of geometry optimization for Form I at 0 GPa using GGA PBE TS functional repeated three times.
| Number of Calculation | a [Å] | b [Å] | c [Å] | Volume [Å3] | Energy [eV] |
|---|---|---|---|---|---|
| 1. | 5.573 | 5.573 | 4.706 | 146.17 | −2430.00091 |
| 2. | 5,566 | 5,566 | 4.709 | 145.89 | −2430.00127 |
| 3. | 5.568 | 5.813 | 4.706 | 145.90 | −2430.00137 |
