The influence of metal cations on 13 C- 18 O bonds in carbonates is still under debate. This paper used ab initio method to investigate this kind of influence of Mg 2+ , Fe 2+ and Zn 2+ cations on 13 C- 18 O bonds in precipitated aragonite, calcite and dolomite. The polynomials of Δ 47 and reduced partition function ratios (RPFRs) for 13/12 C, 14/12 C and 18/16 O of these minerals were given within temperatures ranging from 260 to 1500 K. We found that these cations significantly decreased the Δ 47 values at the level of 10 -3 - 10 -2 per mil , comparing with pure crystals; and that if the Δ 47 values were used to reconstruct the temperatures T s, the deviation of T was about 7.2°C for, for instance, zinc-enriched aragonite, as discussed in our paper. It was suggested that due to such influence, researchers would better use a proper thermometer according to the main impurity metal cations in carbonates. We also found that according to the probability theory, the theoretical value of the influence of phosphoric acid on Δ 47 of CO 2 degassed from different carbonates was zero.
13C-18O clumping effects [
To prove our hypothesis, this paper studied the effects of Mg2+, Fe2+ and Zn2+ cations on the 13C-18O bonds in aragonite, calcite and dolomite. We gave the novel relationships of ∆47 with respect to temperatures for different M2+-carbonate systems, and gave suggestions on the utilization of present results to understand the formation temperatures of carbonates in different geological systems. Finally, the theoretical value of the influence of phosphoric acid on ∆47 of CO2 degassed from different carbonates was discussed.
For 13C-18O clumped effect on the surfaces of, for example, calcite and aragonite [
where “|” stands for the surface of minerals. The equilibrium constant K3866| (illustrating the doubly substituted isotopologues
where the brackets indicate the concentrations of the isotopologues [
The interfacial clusters of carbonate groups on calcite (0001) surface, aragonite (001) surface and dolomite (0001) surfaces (
Minerals | Space group | a(Å) | b(Å) | c(Å) | Ref. |
---|---|---|---|---|---|
Aragonite [CaCO3] | Pmcn | 4.96 | 7.97 | 5.74 | [ |
Calcite [CaCO3] | R | 4.99 | 17.06 | [ | |
Dolomite [CaMg(CO3)2] | R | 4.82 | 16.12 | [ |
each cluster were substituted by Fe2+, Mg2+ or Zn2+ cations to study their influence on ∆47, RPFR(13/12C), RPFR(14/12C) and RPFR(18/16O); see Supplementary File for the orientations of atoms in different clusters. Please reference Yuan et al. (2014) for the structures of aragonite (001) and calcite (0001) surfaces.
All these clusters were optimized in the Gaussian09 code [
of which RPFR (short for reduced partition function ratio) [
where XEK stands for the molecule, h and l represent heavy (13C, 18O) and light (12C, 16O) isotopes of element E, u = hvi/kT, h is the Planck constant, vi is the ith frequency of our clusters given by Gaussian09 [
Specifically, as shown in
Present theoretical ∆47 and ∆63 were calculated by
which is within accuracy of 94% [
The calculated structures of dolomite are shown in
The metal cations in precipitated carbonates cause the decrease of ∆47 values (at 25˚C) from pure carbonates. For impurity aragonite, ∆47 values are 0.036 (Mg2+), 0.030 (Fe2+) and 0.042 (Zn2+) lower than that of pure crystal. For impurity calcite, ∆47 values are 0.032 (Mg2+), 0.035 (Fe2+) and 0.022 (Zn2+) lower than that of pure crystal. For
Cluster | n | Minimal* | Maximal* |
---|---|---|---|
Fe2+-Aragonite | 1 | −26.7666 | −26.7666 |
Pure-Dolomite (Ca2+-layer) | 1 | −177.475 | −177.475 |
Fe2+-Dolomite (Ca2+-layer) | 1 | −88.0780 | −88.0780 |
Zn2+-Dolomite (Ca2+-layer) | 2 | −83.2690 | −27.5030 |
Pure-Dolomite (Mg2+-layer) | 3 | −134.690 | −50.3736 |
*The frequencies correspond to molecules with M2+ 12C16O16O16O2−.
Minerals | Metal Cation | Items* | A | B | C | D | E | Error** |
---|---|---|---|---|---|---|---|---|
Aragonite | Mg2+ | ∆47 | −1.04823E+09 | −6.34189E+06 | 1.28767E+05 | −1.50928E+02 | 5.22169E−02 | 0.025588 |
RPFR(13/12C) | 6.59513E+08 | −7.98499E+06 | 4.43257E+04 | −2.95208 | 1.00028 | 0.000971 | ||
RPFR(14/12C) | 1.09916E+09 | −1.22585E+07 | 8.07321E+04 | −5.72922 | 1.00086 | 0.001297 | ||
RPFR(18/16O) | 2.05776E+08 | −2.92886E+06 | 1.99938E+04 | −2.04600 | 1.00046 | 0.000129 | ||
Fe2+ | ∆47 | −7.91119E+08 | −9.18801E+06 | 1.38333E+05 | −1.59586E+02 | 5.48161E−02 | 0.025974 | |
RPFR(13/12C) | 6.72557E+08 | −8.09753E+06 | 4.47485E+04 | −2.71504 | 1.00019 | 0.001034 | ||
RPFR(14/12C) | 1.12550E+09 | −1.24567E+07 | 8.16035E+04 | −5.39957 | 1.00072 | 0.001397 | ||
RPFR(18/16O) | 2.15376E+08 | −3.02739E+06 | 2.05065E+04 | −2.01891 | 1.00044 | 0.000151 | ||
Zn2+ | ∆47 | −1.16339E+09 | −5.10126E+06 | 1.24375E+05 | −1.47117E+02 | 5.10630E−02 | 0.025410 | |
RPFR(13/12C) | 6.50322E+08 | −7.90122E+06 | 4.40135E+04 | −3.09137 | 1.00034 | 0.000931 | ||
RPFR(14/12C) | 1.08164E+09 | −1.21147E+07 | 8.00991E+04 | −5.91487 | 1.00094 | 0.001235 | ||
RPFR(18/16O) | 2.00842E+08 | −2.86872E+06 | 1.97261E+04 | −2.03180 | 1.00046 | 0.000123 | ||
Calcite | Mg2+ | ∆47 | −7.76602E+08 | −9.02892E+06 | 1.36577E+05 | −1.57698E+02 | 5.42061E−02 | 0.025746 |
RPFR(13/12C) | 6.69044E+08 | −8.06860E+06 | 4.46748E+04 | −2.77108 | 1.00021 | 0.001020 | ||
RPFR(14/12C) | 1.11826E+09 | −1.23973E+07 | 8.14323E+04 | −5.46645 | 1.00075 | 0.001376 | ||
RPFR(18/16O) | 2.15909E+08 | −3.03256E+06 | 2.03398E+04 | −2.01788 | 1.00044 | 0.000154 | ||
Fe2+ | ∆47 | −7.56772E+08 | −9.26436E+06 | 1.36975E+05 | −1.58160E+02 | 5.43133E−02 | 0.025704 | |
RPFR(13/12C) | 6.68928E+08 | −8.06351E+06 | 4.46644E+04 | −2.74379 | 1.00020 | 0.001023 | ||
RPFR(14/12C) | 1.11897E+09 | −1.23905E+07 | 8.14193E+04 | −5.42064 | 1.00073 | 0.001382 | ||
RPFR(18/16O) | 2.16575E+08 | −3.04422E+06 | 2.05701E+04 | −2.03322 | 1.00044 | 0.000152 | ||
Zn2+ | ∆47 | −9.35476E+08 | −7.74939E+06 | 1.34750E+05 | −1.57121E+02 | 5.41471E−02 | 0.026023 | |
RPFR(13/12C) | 6.71475E+08 | −8.09220E+06 | 4.46908E+04 | −2.79787 | 1.00022 | 0.001022 | ||
RPFR(14/12C) | 1.12223E+09 | −1.24513E+07 | 8.14887E+04 | −5.54266 | 1.00077 | 0.001374 | ||
RPFR(18/16O) | 2.08364E+08 | −2.95897E+06 | 2.01945E+04 | −2.01893 | 1.00044 | 0.000137 | ||
Dolomite: Ca2+ Layer | Pure | ∆47 | −1.00183E+09 | −7.29348E+06 | 1.35024E+05 | −1.58331E+02 | 5.46361E−02 | 0.026382 |
RPFR(13/12C) | 6.80247E+08 | −8.18193E+06 | 4.49968E+04 | −2.84015 | 1.00022 | 0.001041 | ||
RPFR(14/12C) | 1.13701E+09 | −1.26061E+07 | 8.20891E+04 | −5.67425 | 1.00080 | 0.001397 | ||
RPFR(18/16O) | 2.05630E+08 | −2.92663E+06 | 2.00567E+04 | −2.01773 | 1.00045 | 0.000131 | ||
Fe2+ | ∆47 | −8.63868E+08 | −8.45111E+06 | 1.36372E+05 | −1.57956E+02 | 5.43307E−02 | 0.025868 | |
RPFR(13/12C) | 6.75687E+08 | −8.12957E+06 | 4.48533E+04 | −2.72920 | 1.00019 | 0.001040 | ||
RPFR(14/12C) | 1.13075E+09 | −1.25128E+07 | 8.18125E+04 | −5.44681 | 1.00073 | 0.001403 | ||
RPFR(18/16O) | 2.08778E+08 | −2.95887E+06 | 2.03216E+04 | −2.00660 | 1.00044 | 0.000138 | ||
Zn2+ | ∆47 | −8.51760E+08 | −8.61298E+06 | 1.37582E+05 | −1.59285E+02 | 5.47580E−02 | 0.025958 |
RPFR(13/12C) | 6.78268E+08 | −8.15043E+06 | 4.48767E+04 | −2.67332 | 1.00017 | 0.001056 | ||
---|---|---|---|---|---|---|---|---|
RPFR(14/12C) | 1.13581E+09 | −1.25603E+07 | 8.18894E+04 | −5.37669 | 1.00070 | 0.001429 | ||
RPFR(18/16O) | 2.08127E+08 | −2.95288E+06 | 2.02734E+04 | −1.98940 | 1.00043 | 0.000138 | ||
Dolomite: Mg2+ Layer | Pure | ∆47 | −1.03324E+09 | −6.52344E+06 | 1.27815E+05 | −1.50058E+02 | 5.19586E−02 | 0.025629 |
RPFR(13/12C) | 6.64267E+08 | −8.04237E+06 | 4.46862E+04 | −3.09732 | 1.00033 | 0.000961 | ||
RPFR(14/12C) | 1.10669E+09 | −1.23236E+07 | 8.13566E+04 | −5.98283 | 1.00094 | 0.001269 | ||
RPFR(18/16O) | 2.07005E+08 | −2.93561E+06 | 2.02598E+04 | −2.06050 | 1.00046 | 0.000131 | ||
Fe2+ | ∆47 | −8.86768E+08 | −8.16381E+06 | 1.33099E+05 | −1.54806E+02 | 5.33692E−02 | 0.025810 | |
RPFR(13/12C) | 6.73343E+08 | −8.12003E+06 | 4.49981E+04 | −2.91796 | 1.00026 | 0.001005 | ||
RPFR(14/12C) | 1.12531E+09 | −1.24573E+07 | 8.19949E+04 | −5.72788 | 1.00084 | 0.001338 | ||
RPFR(18/16O) | 2.12319E+08 | −2.99620E+06 | 2.07317E+04 | −2.05617 | 1.00045 | 0.000140 | ||
Zn2+ | ∆47 | −8.85943E+08 | −8.14695E+06 | 1.33368E+05 | −1.55041E+02 | 5.34493E−02 | 0.025816 | |
RPFR(13/12C) | 6.73842E+08 | −8.12314E+06 | 4.49739E+04 | −2.89586 | 1.00025 | 0.001011 | ||
RPFR(14/12C) | 1.12627E+09 | −1.24698E+07 | 8.19650E+04 | −5.69849 | 1.00083 | 0.001348 | ||
RPFR(18/16O) | 2.12267E+08 | −2.99350E+06 | 2.06000E+04 | −2.04615 | 1.00045 | 0.000142 | ||
Dolomite: Mean*** | Pure | ∆47 | −1.01754E+09 | −6.90846E+06 | 1.31419E+05 | −1.54194E+02 | 5.32973E−02 | 0.026006 |
RPFR(13/12C) | 6.72257E+08 | −8.11215E+06 | 4.48415E+04 | −2.96874 | 1.00028 | 0.001001 | ||
RPFR(14/12C) | 1.12185E+09 | −1.24649E+07 | 8.17229E+04 | −5.82854 | 1.00087 | 0.001333 | ||
RPFR(18/16O) | 2.06317E+08 | −2.93112E+06 | 2.01583E+04 | −2.03912 | 1.00045 | 0.000131 | ||
Fe2+ | ∆47 | −8.75318E+08 | −8.30746E+06 | 1.34735E+05 | −1.56381E+02 | 5.38499E−02 | 0.025839 | |
RPFR(13/12C) | 6.74515E+08 | −8.12480E+06 | 4.49257E+04 | −2.82358 | 1.00023 | 0.001023 | ||
RPFR(14/12C) | 1.12803E+09 | −1.24851E+07 | 8.19037E+04 | −5.58734 | 1.00078 | 0.001370 | ||
RPFR(18/16O) | 2.10549E+08 | −2.97754E+06 | 2.05266E+04 | −2.03139 | 1.00045 | 0.000139 | ||
Zn2+ | ∆47 | −8.68852E+08 | −8.37996E+06 | 1.35475E+05 | −1.57163E+02 | 5.41036E−02 | 0.025887 | |
RPFR(13/12C) | 6.76055E+08 | −8.13678E+06 | 4.49253E+04 | −2.78459 | 1.00021 | 0.001033 | ||
RPFR(14/12C) | 1.13104E+09 | −1.25151E+07 | 8.19272E+04 | −5.53759 | 1.00076 | 0.001389 | ||
RPFR(18/16O) | 2.10197E+08 | −2.97319E+06 | 2.04367E+04 | −2.01777 | 1.00044 | 0.000140 |
*The form of each fit is f (T) = A/T4 + B/T3 + C/T2 +D/T + E. **The errors stand for the values within which these polynomials reproduce the equilibrium constants from 260 to 1500 K. ***The polynomials of different dolomites are given by averaging those of Ca2+-layer dolomite and Mg2+-layer dolomite.
impurity dolomite, ∆47 value is 0.004 (Fe2+) lower than that of pure crystal.
The decrease of ∆47 caused by metal cations would increase the formation temperatures of minerals, when geochemists reconstruct temperatures with the fitted polynomials, e.g.
Minerals | Metal Ion | ∆47 | RPFR(13/12C) | RPFR(14/12C) | RPFR(18/16O) |
---|---|---|---|---|---|
Aragonite | Pure | 0.657 | 1.2785 | 1.5832 | 1.1394 |
Mg2+ | 0.621 | 1.2713 | 1.5665 | 1.1341 | |
Fe2+ | 0.627 | 1.2742 | 1.5732 | 1.1374 | |
Zn2+ | 0.615 | 1.2694 | 1.5621 | 1.1327 | |
Calcite | Pure | 0.653 | 1.2761 | 1.5777 | 1.1355 |
Mg2+ | 0.621 | 1.2738 | 1.5724 | 1.1354 | |
Fe2+ | 0.618 | 1.2739 | 1.5727 | 1.1376 | |
Zn2+ | 0.631 | 1.2733 | 1.5712 | 1.1356 | |
Dolomite: Ca2+ Layer | Pure | 0.639 | 1.2743 | 1.5736 | 1.1349 |
Fe2+ | 0.629 | 1.2745 | 1.5739 | 1.1371 | |
Zn2+ | 0.634 | 1.2744 | 1.5738 | 1.1368 | |
Dolomite: Mg2+ Layer | Pure | 0.608 | 1.2733 | 1.5713 | 1.1369 |
Fe2+ | 0.610 | 1.2756 | 1.5765 | 1.1406 | |
Zn2+ | 0.613 | 1.2753 | 1.5759 | 1.1393 | |
Dolomite: Mean | Pure | 0.623 | 1.2738 | 1.5724 | 1.1359 |
Fe2+ | 0.619 | 1.2750 | 1.5752 | 1.1389 | |
Zn2+ | 0.623 | 1.2749 | 1.5749 | 1.1380 |
These metal cations also significantly influence on the fractionations of 13/12C, 14/12C and 18/16O isotope systems. The isotope fractionation factor (at 25˚C) between the impurity mineral and corresponding pure one is defined as ∆metal ion-pure (in per mil or ‰) = 1000 * ln(RPFR(Metal ion)/RPFRpure). For aragonite, ∆(13/12C)s are −5.7 (Mg2+), −3.4 (Fe2+) and −7.2 (Zn2+); ∆(14/12C)s are −10.6 (Mg2+), −6.4 (Fe2+) and −13.4 (Zn2+); and ∆(18/16O)s are −4.7 (Mg2+), −1.8 (Fe2+) and −5.9 (Zn2+). For calcite, ∆(13/12C)s are −1.8 (Mg2+), −1.7 (Fe2+) and −2.2 (Zn2+); ∆(14/12C)s are −3.4 (Mg2+), −3.2 (Fe2+) and −4.1 (Zn2+); ∆(18/16O)s are −0.1 (Mg2+), −1.8 (Fe2+) and 0.1 (Zn2+). For dolomite, ∆(13/12C)s are −0.9 (Fe2+) and −0.8 (Zn2+); ∆(14/12C)s are 1.8 (Fe2+) and 1.6 (Zn2+); and ∆(18/16O)s are 2.6 (Fe2+) and 1.8 (Zn2+). Obviously, most of the magnitudes of these three metal ions on the 13/12C, 14/12C and 18/16O fractionations are at the level of 1 per mil, and few 10 per mils. Such magnitudes might be observed in laboratories.
Our above finding is different from that given by Schauble et al. (2006) (
In 13C-18O clumped isotope research, anyone cannot avoid the influence of phosphoric acid in experiments [
12C-16O bonds in carbonate minerals. Then from Equation (5), we have
Let
and 12C-16O bonds in CO2 degassed from carbonate minerals with phosphoric acid. Then similar to prior equation [
The relationship between ∆47 and ∆63 are given according to the probability theory [
which shows that the ∆63 value kept in carbonate is identical to the ∆47 value in CO2 degassed from the carbonate with phosphoric acid.
Then the theoretical value ytheory = ∆47 − ∆63 [
The relationship between ytheory and yexp. is addressed as following. For experimental geochemists in the laboratories, the value of yexp. obeys the rule of counting statistics, and is proportional to
then
Present ytheory = 0 differs from that (e.g. 0.232‰ ± 0.015‰ for calcite) given by Guo et al. (2009) (
The influence of Mg2+, Fe2+ and Zn2+ cations on 13C-18O bonds in aragonite, calcite and dolomite was studied using ab initio quantum calculations. And we can draw the following conclusions:
1) The metal ions significantly influenced the 13C-18O clumping bonds (as well as 13/12C, 14/12C and 18/16O isotope information) in the process of precipitation of and finally the body of aragonite, calcite and dolomite. Due to this influence, we suggested that when using the polynomials of 13C-18O clumping bonds in these minerals to predict temperatures, it would be better for a researcher to firstly determine the chemical composition of metal cations in carbonates, and secondly choose a reasonable thermometer according to the main metal impurities in the minerals.
2) Based on the probability theory, the value of the influence of phosphoric acid on 13C-18O clumping bonds during the extracting process of CO2 from carbonates was zero for theoretical research, e.g. first-principle calculations in this study. And the magnitude of this value in the experiments is proportional to the counting statistics.
The author acknowledges Dr. Zhang Zhigang for helpful discussions during the preparation of the manuscript. All of the calculations were performed at the IGGCAS computer simulation lab. This work was supported by the National Natural Science Foundation of China (Grant No. 41303047, 90914010 and 41020134003).
This file contains the optimized orientations of atoms in pure Ca2+- and Mg2+-dolomite clusters, shown in
1. Ca-dolomite
C -7.5733400 -23.8397780 -12.4229890
O -7.4228400 -24.6390750 -11.4578180
O -8.6174280 -23.9048960 -13.1449810
O -6.6282910 -23.0460140 -12.7362840
C -1.7264230 -25.2056520 -10.7438680
C -3.6414910 -21.2804940 -11.4990970
C -4.3212200 -24.2328130 -14.6843240
C -4.9431820 -24.6966200 -8.2031210
C -5.9471600 -27.4582630 -11.4057240
C -6.1561990 -20.3564350 -15.7243240
C -6.9657810 -23.2626220 -18.6000230
C -8.6226660 -26.4099680 -15.3692490
C -9.5033720 -26.6650300 -8.8632540
C -10.2297630 -29.5680790 -12.0703700
C -10.5070710 -22.5416530 -16.0910860
C -12.1790360 -25.9898050 -12.8937390
Ca -4.9463600 -24.4090490 -11.4976160
Ca -7.4013510 -23.3752350 -15.2082180
Ca -8.9627020 -26.3811510 -12.1443530
O -2.5298720 -20.7670240 -11.1672930
O -4.1617190 -22.1788170 -10.7869430
O -4.0543810 -23.8480350 -7.8761820
O -1.1418760 -24.4256970 -11.5645050
O -1.0918260 -25.6194470 -9.7274760
O -2.9129110 -25.5630840 -10.9158060
O -5.0657210 -25.6773190 -7.4110340
O -4.9455340 -20.0130350 -15.8456260
O -6.5487940 -21.1583260 -14.8497140
O -4.2210580 -20.8723250 -12.5518890
O -3.7353440 -23.4706660 -15.5199430
O -3.7898220 -24.4261290 -13.5610240
O -5.4276670 -24.7545070 -14.9814890
O -5.6030050 -24.6170930 -9.2578540
O -8.4091200 -26.1439850 -8.5164880
O -5.3653060 -26.6878140 -12.2139000
O -5.3315470 -27.8638010 -10.3671370
O -7.1392280 -27.8224920 -11.5928840
O -10.1031180 -27.4508950 -8.0631770
O -6.9450740 -19.8771800 -16.5944150
O -9.3407390 -22.1348030 -15.8504520
O -6.3799010 -22.5216940 -19.4461160
O -6.4716060 -23.3904490 -17.4540480
O -8.0428030 -23.8482430 -18.9387610
O -11.0940700 -23.3419960 -15.3061210
O -11.0634900 -25.4299110 -12.7994790
O -8.2069500 -25.4531850 -16.0751420
O -8.0212430 -26.7502040 -14.3171290
O -9.6838260 -27.0210230 -15.7174690
O -12.7454750 -26.5523390 -11.9086590
O -10.0106400 -26.4181360 -9.9906040
O -9.8253590 -28.5923470 -12.7455960
O -9.5998160 -29.9807600 -11.0445210
O -11.2987220 -30.1609060 -12.4107820
O -11.1031000 -22.1483490 -17.1413710
O -12.7981400 -26.0950880 -13.9909140
O -8.0522490 -23.1692160 -8.8474230
H -8.9972600 -23.2340710 -8.7361220
H -7.9597070 -22.6611450 -9.6463110
O -7.3970110 -20.9334450 -10.7796960
H -6.7366670 -21.4383370 -11.2427130
H -7.0275540 -20.6363540 -9.9567440
O -10.5714600 -22.0281150 -11.8777110
H -10.3692450 -21.1047270 -12.0180460
H -9.8639180 -22.5219310 -12.2827200
O -9.5822110 -19.3100100 -11.7796700
H -8.8498170 -19.7039800 -11.3097930
H -9.1991060 -18.9273880 -12.5573870
O -10.7909510 -22.3280240 -9.0814780
H -10.7484240 -22.2110280 -10.0357180
H -11.5619410 -22.8571190 -8.9285410
O -8.5634340 -20.3079460 -8.0208860
H -8.2273200 -21.1794000 -7.8435990
H -9.4472280 -20.4771460 -8.3287230
2. Mg-dolomite
C -7.6831990 -23.6286080 -12.3084500
O -6.5985900 -22.9719120 -12.2668830
O -8.4771140 -23.4934310 -13.2914400
O -7.9793170 -24.4340290 -11.3738420
C -5.0902760 -18.1037580 -12.7607900
C -3.6345210 -21.2513710 -11.4931930
C -6.6481970 -21.3144450 -9.5053430
C -5.0004180 -24.7876210 -8.4554780
C -8.2133780 -24.4535900 -6.1969590
C -6.0590060 -20.6701160 -15.6601180
C -9.2854610 -20.4253940 -13.4646460
C -10.8694380 -23.5857400 -10.1159490
C -9.2576800 -26.9936510 -9.0555940
C -10.3610700 -22.9147740 -16.2918270
C -13.5699700 -22.5597650 -14.0045180
C -12.1135680 -25.6617460 -12.8333890
Mg -6.3525950 -20.9741170 -12.5283720
Mg -7.9444080 -24.1481000 -9.3880910
Mg -10.5009900 -23.1841460 -13.1719360
O -2.5149180 -20.7336170 -11.1846840
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