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J/A+A/680/A18
-1
(MgAl2O4)n and (CaAl2O4)n, n=1-7 clusters data (Gobrecht+, 2023)
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2023A&A...680A..18G
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1.
J/A+A/680/A18/coord
(MgAl2O4)n and (CaAl2O4)n with n=1-7 cluster coordinates (table A2)
(777 rows)
meta
J/A+A/680/A18/coord
2.
J/A+A/680/A18/thermo
Thermo-chemical tables of the global minimum (MgAl2O4)n and (CaAl2O4) with n=1-7 clusters (table A3)
(1674 rows)
meta
J/A+A/680/A18/thermo
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Constraint
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(
UCD
)
(ALL)
recno
Record number assigned by the VizieR team. Should Not be used for identification.
(
meta.record
)
(
RECORD
)
(ALL)
Cluster
(char)
Cluster id
(
meta.id
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(
ID_IDENTIFIER
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(ALL)
Mol
(char)
Molecule name
(
meta.id;phys.mol
)
(
AT_MOL_ID
)
(1)
El
(char)
[Al/Mg/Ca/O ] Chemical element
(
phys.atmol.element
)
(
AT_ELEMENT
)
(1)
X
0.1nm
x coordinate
(
phys.atmol
)
(
AT_DATA
)
(1)
Y
0.1nm
y coordinate
(
phys.atmol
)
(
AT_DATA
)
(1)
Z
0.1nm
z coordinate
(
phys.atmol
)
(
AT_DATA
)
(2)
T
K
Temperature
(
phys.temperature
)
(
PHYS_TEMP_MISC
)
(2)
S
J/mol/K
Entropy, in J/mol.K
(
phys.atmol
)
(
AT_DATA
)
(2)
Cp
J/mol/K
Molar heat capacity, in J/mol.K
(
phys.mol.formationHeat
)
(
AT_DATA
)
(2)
ddH
kJ/mol
Change of enthalpy w.r.t. to 0 K
(
phys.atmol
)
(
AT_DATA
)
(2)
dHf
kJ/mol
Enthalpy of formation
(
phys.SFR
)
(
AT_ENERGY_FORMATION
)
(2)
dGf
kJ/mol
Gibbs free energy of formation
(
phys.SFR
)
(
AT_ENERGY_FORMATION
)
(2)
logKf
[-]
(n)
Logarithm of equilibrium constant
(
arith.zp
)
(
AT_CONSTANT
)
(2)
n_logKf
(char)
[I] I for infinity
(
meta.note
)
(
NOTE
)
ALL
cols
(n)
indicates a possible blank or NULL column
(i)
indexed column
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