[display/print with fixed width font (eg Monaco)]

THERMOCALC 3.26 running at 16.49 on Fri 20 Apr,2018, with

tcds55.txt produced at 19:29:59 on 22 Nov 2003 (with sigma fit = 1.067)

an independent set of reactions has been calculated

Activities and their uncertainties

py gr alm an ab di hed
a 0.00400 0.0121 0.200 0.480 0.660 0.540 0.400
sd(a)/a 0.32000 0.26612 0.15000 0.05000 0.05000 0.05000 0.10000

cats jd en fs phl ann q

a 0.0412 0.00898 0.170 0.300 0.0290 0.0890 1.00
sd(a)/a 0.24272 1.11359 0.10353 0.10000 0.21724 0.15000 0

H2O
a 1.00
sd(a)/a

Independent set of reactions

1) cats + q = an
2) py + 2gr + 3q = 3an + 3di
3) 2py + gr + 3q = 3an + 3en
4) 2gr + alm + 3q = 3an + 3hed
5) gr + 2alm + 3q = 3an + 3fs
6) py + 2gr + ann = 3hed + 3cats + phl
7) 3an + 3jd + 6en + 4ann = 3alm + 3ab + 3hed + 4phl

Calculations for the independent set of reactions

(for x(H2O) = 1.0)
P(T) sd(P) a sd(a) b c ln_K sd(ln_K)
1 11.0 1.48 -17.11 0.22 -0.01820 1.365 2.455 0.248
2 7.1 0.80 0.23 0.83 -0.13448 6.702 10.300 0.656
3 6.8 0.93 -20.54 0.66 -0.09209 6.751 7.940 0.774
4 7.4 0.80 54.41 2.05 -0.15502 7.055 5.488 0.647
5 7.5 0.60 36.84 1.52 -0.11083 7.481 1.820 0.523
6 6.0 3.25 61.42 2.23 -0.08715 2.670 0.912 1.037
7 5.1 11.48 -56.01 4.32 -0.04241 -2.570 13.663 3.605

Average PT (for x(H2O) = 1.0)

Single end-member diagnostic information

avP, avT, sd's, cor, fit are result of doubling the uncertainty on ln a :
a ln a suspect if any are v different from lsq values.
e* are ln a residuals normalised to ln a uncertainties :
large absolute values, say >2.5, point to suspect info.
hat are the diagonal elements of the hat matrix :
large values, say >0.50, point to influential data.
For 95% confidence, fit (= sd(fit)) < 1.49
however a larger value may be OK - look at the diagnostics!

avP sd avT sd cor fit

lsq 9.1 2.1 880 163 0.767 2.19

P sd(P) T sd(T) cor fit e* hat

 py 9.71 2.36 925 178 0.821 2.13 -1.06 0.29
gr 9.12 2.17 878 164 0.698 2.19 -0.15 0.31
alm 9.04 2.09 897 179 0.667 2.18 0.33 0.30
an 9.01 2.31 879 164 0.738 2.19 -0.08 0.12
ab 9.07 2.10 880 163 0.767 2.19 0.07 0.00
di 9.26 2.06 900 161 0.774 2.13 0.88 0.03
hed 9.60 1.98 941 160 0.785 2.00 -1.75 0.13
cats 8.52 2.48 839 189 0.835 2.16 0.81 0.41
jd 9.11 2.01 876 156 0.766 2.11 -1.57 0.01
en 9.16 1.98 866 155 0.755 2.07 1.40 0.05
fs 8.69 2.09 878 156 0.742 2.10 -1.19 0.13
phl 8.67 1.69 821 134 0.770 1.75 -2.51 0.06
ann 8.81 1.84 841 145 0.769 1.91 1.74 0.03
q 9.07 2.10 880 163 0.767 2.19 0 0

T = 880�C, sd = 163,
P = 9.1 kbars, sd = 2.1, cor = 0.767, sigfit = 2.19

**************************************

an INCOMPLETE independent set of reactions has been calculated

Activities and their uncertainties

py gr alm an ab di hed
a 0.00400 0.0121 0.200 0.480 0.660 0.540 0.400
sd(a)/a 0.32000 0.26612 0.15000 0.05000 0.05000 0.05000 0.10000

cats jd en fs phl ann q

a 0.0412 0.00898 0.170 0.300 0.0290 0.0890 1.00
sd(a)/a 0.24272 1.11359 0.10353 0.10000 0.21724 0.15000 0

H2O
a 1.00
sd(a)/a

��INCOMPLETE�� independent set of reactions

1) py + 2gr + 3q = 3an + 3di
2) 2py + gr + 3q = 3an + 3en
3) 2gr + alm + 3q = 3an + 3hed
4) gr + 2alm + 3q = 3an + 3fs
5) py + 2gr + ann + 3q = 3an + 3hed + phl
6) 2py + gr + 2ann = 3cats + 3fs + 2phl

Calculations for the independent set of reactions

(for x(H2O) = 1.0)
P(T) sd(P) a sd(a) b c ln_K sd(ln_K)
1 6.7 0.76 -0.19 0.83 -0.13438 6.738 10.300 0.656
2 6.6 0.88 -21.98 0.66 -0.09101 6.800 7.940 0.774
3 6.6 0.76 53.99 2.05 -0.15491 7.091 5.488 0.647
4 6.9 0.57 36.30 1.52 -0.11063 7.522 1.820 0.523
5 8.5 0.91 9.46 2.22 -0.14143 6.801 8.278 0.754
6 9.9 3.29 -1.32 2.24 -0.02898 2.825 0.035 1.174

Average PT (for x(H2O) = 1.0)

Average PT outside window - use average P and/or T

**************************************

an INCOMPLETE independent set of reactions has been calculated

Activities and their uncertainties

py gr alm an ab di hed
a 0.00400 0.0121 0.200 0.480 0.660 0.540 0.400
sd(a)/a 0.32000 0.26612 0.15000 0.05000 0.05000 0.05000 0.10000

cats jd en fs phl ann q

a 0.0412 0.00898 0.170 0.300 0.0290 0.0890 1.00
sd(a)/a 0.24272 1.11359 0.10353 0.10000 0.21724 0.15000 0

H2O
a 1.00
sd(a)/a

��INCOMPLETE�� independent set of reactions

1) py + 2gr + 3q = 3an + 3di
2) 2py + gr + 3q = 3an + 3en
3) 2gr + alm + 3q = 3an + 3hed
4) gr + 2alm + 3q = 3an + 3fs
5) py + 2gr + ann = 3hed + 3cats + phl
6) py + 2gr + ann + 3q = 3an + 3hed + phl

Calculations for the independent set of reactions

(for x(H2O) = 1.0)
P(T) sd(P) a sd(a) b c ln_K sd(ln_K)
1 6.3 0.72 0.05 0.83 -0.13478 6.755 10.300 0.656
2 6.4 0.83 -22.39 0.66 -0.09075 6.824 7.940 0.774
3 5.8 0.72 54.18 2.05 -0.15524 7.106 5.488 0.647
4 6.3 0.54 36.35 1.52 -0.11079 7.535 1.820 0.523
5 3.1 2.93 60.00 2.23 -0.08566 2.675 0.912 1.037
6 7.9 0.87 9.51 2.22 -0.14162 6.817 8.278 0.754

Average PT (for x(H2O) = 1.0)

Single end-member diagnostic information

avP, avT, sd's, cor, fit are result of doubling the uncertainty on ln a :
a ln a suspect if any are v different from lsq values.
e* are ln a residuals normalised to ln a uncertainties :
large absolute values, say >2.5, point to suspect info.
hat are the diagonal elements of the hat matrix :
large values, say >0.50, point to influential data.
For 95% confidence, fit (= sd(fit)) < 1.54
however a larger value may be OK - look at the diagnostics!

avP sd avT sd cor fit

lsq 9.1 2.2 876 171 0.767 2.32

P sd(P) T sd(T) cor fit e* hat

py 9.77 2.48 920 187 0.820 2.25 -1.07 0.29
gr 9.20 2.30 873 172 0.697 2.32 -0.24 0.31
alm 9.11 2.22 888 189 0.665 2.31 0.24 0.31
 an 9.10 2.45 875 172 0.737 2.32 -0.03 0.12
di 9.31 2.17 895 169 0.774 2.24 0.86 0.03
hed 9.64 2.08 935 167 0.785 2.10 -1.72 0.13
cats 8.58 2.62 836 198 0.835 2.28 0.80 0.42
en 9.22 2.08 862 161 0.754 2.17 1.44 0.05
fs 8.76 2.21 874 164 0.741 2.22 -1.14 0.13
phl 8.72 1.71 816 135 0.770 1.77 -2.54 0.06
ann 8.86 1.90 836 149 0.769 1.97 1.75 0.03
q 9.13 2.22 876 171 0.767 2.32 0 0

T = 876�C, sd = 171,
P = 9.1 kbars, sd = 2.2, cor = 0.767, sigfit = 2.32

**************************************

an INCOMPLETE independent set of reactions has been calculated

Activities and their uncertainties

py gr alm an ab di hed
a 0.00400 0.0121 0.200 0.480 0.660 0.540 0.400
sd(a)/a 0.32000 0.26612 0.15000 0.05000 0.05000 0.05000 0.10000

cats jd en fs q
a 0.0412 0.00898 0.170 0.300 1.00
sd(a)/a 0.24272 1.11359 0.10353 0.10000 0

H2O
a 1.00
sd(a)/a

��INCOMPLETE�� independent set of reactions

1) py + 2gr + 3q = 3an + 3di
2) 2py + gr + 3q = 3an + 3en
3) 2gr + alm + 3q = 3an + 3hed
4) gr + 2alm + 3q = 3an + 3fs

Calculations for the independent set of reactions

(for x(H2O) = 1.0)
P(T) sd(P) a sd(a) b c ln_K sd(ln_K)
1 7.1 0.80 -0.79 0.83 -0.13360 6.720 10.300 0.656
2 6.8 0.93 -21.92 0.66 -0.09088 6.774 7.940 0.774
3 7.4 0.79 53.48 2.05 -0.15424 7.074 5.488 0.647
4 7.5 0.60 36.01 1.52 -0.11022 7.508 1.820 0.523

Average PT (for x(H2O) = 1.0)

Single end-member diagnostic information

avP, avT, sd's, cor, fit are result of doubling the uncertainty on ln a :
a ln a suspect if any are v different from lsq values.
e* are ln a residuals normalised to ln a uncertainties :
large absolute values, say >2.5, point to suspect info.
hat are the diagonal elements of the hat matrix :
large values, say >0.44, point to influential data.
For 95% confidence, fit (= sd(fit)) < 1.73
however a larger value may be OK - look at the diagnostics!
 avP sd avT sd cor fit
lsq 6.9 1.0 658 73 0.839 0.36

P sd(P) T sd(T) cor fit e* hat

py 7.17 1.37 677 100 0.916 0.30 -0.20 0.55
gr 6.93 1.01 658 74 0.789 0.35 -0.10 0.33
alm 6.89 0.96 664 79 0.771 0.33 0.13 0.26
an 6.90 1.01 658 74 0.809 0.36 0.01 0.09
di 6.87 0.99 656 77 0.850 0.35 -0.07 0.05
hed 6.74 1.08 643 89 0.874 0.28 0.23 0.25
en 6.94 0.99 660 74 0.840 0.33 0.17 0.04
fs 6.81 1.00 659 74 0.807 0.28 -0.25 0.16
q 6.90 0.96 658 73 0.839 0.36 0 0

T = 658�C, sd = 73,
P = 6.9 kbars, sd = 1.0, cor = 0.839, sigfit = 0.36

**************************************

an INCOMPLETE independent set of reactions has been calculated

Activities and their uncertainties

gr alm an ab di hed
a 0.0121 0.200 0.480 0.660 0.540 0.400
sd(a)/a 0.26612 0.15000 0.05000 0.05000 0.05000 0.10000

cats jd en fs q
a 0.0412 0.00898 0.170 0.300 1.00
sd(a)/a 0.24272 1.11359 0.10353 0.10000 0

a
sd(a)/a

��INCOMPLETE�� independent set of reactions

1) gr + en + q = an + 2di
2) 2gr + alm + 3q = 3an + 3hed
3) gr + 2alm + 3q = 3an + 3fs

Calculations for the independent set of reactions

P(T) sd(P) a sd(a) b c ln_K sd(ln_K)

1 7.3 1.14 6.78 0.50 -0.05877 2.222 4.220 0.307
2 7.4 0.79 53.48 2.05 -0.15424 7.074 5.488 0.647
3 7.5 0.60 36.01 1.52 -0.11022 7.508 1.820 0.523

Average PT

Single end-member diagnostic information

avP, avT, sd's, cor, fit are result of doubling the uncertainty on ln a :
a ln a suspect if any are v different from lsq values.
e* are ln a residuals normalised to ln a uncertainties :
large absolute values, say >2.5, point to suspect info.
hat are the diagonal elements of the hat matrix :
large values, say >0.38, point to influential data.
For 95% confidence, fit (= sd(fit)) < 1.96
however a larger value may be OK - look at the diagnostics!

avP sd avT sd cor fit

lsq 7.6 2.0 710 143 0.955 0.23

P sd(P) T sd(T) cor fit e* hat

gr 7.73 2.07 713 144 0.941 0.15 -0.15 0.32
alm 7.60 2.03 711 143 0.929 0.20 0.07 0.27
an 7.64 2.02 710 143 0.946 0.23 0.00 0.08
di 7.74 2.27 718 165 0.965 0.21 0.06 0.13
hed 7.52 2.77 701 210 0.976 0.22 0.04 0.43
en 7.75 2.28 719 166 0.966 0.20 -0.06 0.14
fs 7.49 2.31 703 154 0.955 0.19 -0.09 0.28
q 7.64 2.00 710 143 0.955 0.23 0 0

T = 710�C, sd = 143,
P = 7.6 kbars, sd = 2.0, cor = 0.955, sigfit = 0.23

**************************************

an INCOMPLETE independent set of reactions has been calculated

Activities and their uncertainties

gr alm an ab di
a 0.0121 0.200 0.480 0.660 0.540
sd(a)/a 0.26612 0.15000 0.05000 0.05000 0.05000

cats jd en fs q
a 0.0412 0.00898 0.170 0.300 1.00
sd(a)/a 0.24272 1.11359 0.10353 0.10000 0

a
sd(a)/a

��INCOMPLETE�� independent set of reactions

1) gr + en + q = an + 2di
2) gr + 2alm + 3q = 3an + 3fs

Calculations for the independent set of reactions

P(T) sd(P) a sd(a) b c ln_K sd(ln_K)

1 6.8 1.08 7.17 0.50 -0.05922 2.227 4.220 0.307
2 6.9 0.57 36