Description
Sum occupancies, subtract that sum from capacity for vacancies, and flag overfilled when occupied exceeds capacity.
Stoichiometric calculations translate supplied amounts, formula counts, site occupancies, and valences into a common formula-unit basis. Arithmetic charge or occupancy balance does not prove that a mineral composition is chemically realizable.
Sum occupancies, subtract that sum from capacity for vacancies, and flag overfilled when occupied exceeds capacity.
When to use this tool
Use Mineral Site Occupancy Vacancy Budget when you need one supplied-formula, charge, or occupancy term.
How to use the tool and how it works
- Enter siteCapacity, occupancies. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read occupied, vacancies, overfilled. Inspect overfilled before interpreting the associated values.
Require nonnegative siteCapacity and occupancies. Sum occupancies, subtract that sum from capacity for vacancies, and flag overfilled when occupied exceeds capacity.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| siteCapacity | Site Capacity | Required. Finite number; minimum 0. |
| occupancies | Occupancies | Required. Array of finite number; maximum items 256. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| occupied | Occupied | Required. Finite number. |
| vacancies | Vacancies | Required. Finite number. |
| overfilled | Overfilled | Required. Boolean. |
{
"input": {
"siteCapacity": 4,
"occupancies": [
1.5,
2
]
},
"output": {
"occupied": 3.5,
"vacancies": 0.5,
"overfilled": false
}
}Limitations and assumptions
- All values use the same site-count basis. Negative vacancies are retained to expose overfilling; no cation assignment, charge balance, or crystal-structure validation is performed.
- Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
- Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.
Alternative or Complementary methods
Normalize and evaluate the complete mineral analysis using the intended chemical model. Verify formulas, molar masses, oxidation states, site capacities, and analytical uncertainty independently.
References
Similar or alternative tools
- Mineral Site Valence Budget
Sum occupancy times signed valence for charge, then subtract targetCharge for residual.
- Mineral Cation Valence Uncertainty Range
Add cation count times each valence bound to known charge and test whether anion charge lies inclusively in that interval.