Formula is Distance across the flats * square root of 2 (aka 1.414)= Bar diameter.
You probably want to cut the diameter a bit smaller than the formula says so the corners of the square are not dead sharp.
What are you making? Do you want the diagonal of the square to be equal to the diameter of the round stock? How long will the finished product be, and what portion will be round / what portion will be square? These specifics may influence how you machine it.
For sharp corners, the diameter is 1.414 x the distance across the flats. If you are going to fillet the corners, the diameter can be slightly smaller, depending upon how large the fillet.
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