Protoenstatite
Jahn S, Martonak R
American Mineralogist 94 (2009) 950-956
Phase behavior of protoenstatite at high pressure studied by atomistic simulations
Locality: theoretical structure
_database_code_amcsd 0004955
CELL PARAMETERS: 9.1710 8.5130 5.2540 90.000 90.000 90.000
SPACE GROUP: Pbcn
X-RAY WAVELENGTH: 1.541838
Cell Volume: 410.194
Density (g/cm3): 3.251
MAX. ABS. INTENSITY / VOLUME**2: 13.09424450
RIR: 1.312
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
14.20 3.46 6.2393 1 1 0 4
19.36 1.03 4.5855 2 0 0 2
20.87 5.14 4.2565 0 2 0 2
22.12 2.17 4.0189 1 1 1 8
27.87 21.43 3.2012 2 1 1 8
28.61 22.88 3.1196 2 2 0 4
28.69 100.00 3.1112 1 2 1 8
31.08 39.70 2.8771 3 1 0 4
33.04 2.59 2.7109 1 3 0 4
33.40 27.35 2.6824 2 2 1 8
35.55 24.90 2.5254 1 0 2 4
35.58 4.83 2.5235 3 1 1 8
37.33 7.38 2.4091 1 3 1 8
39.54 23.60 2.2794 2 0 2 4
40.17 1.47 2.2449 3 2 1 8
40.99 2.85 2.2019 2 1 2 8
41.17 5.28 2.1928 2 3 1 8
43.51 2.39 2.0798 3 3 0 4
44.40 4.53 2.0401 4 1 1 8
46.83 4.27 1.9400 3 1 2 8
46.99 19.55 1.9338 3 3 1 8
47.07 2.17 1.9305 2 4 0 4
47.13 14.59 1.9285 1 4 1 8
48.30 2.66 1.8843 4 2 1 8
50.36 1.16 1.8120 2 4 1 8
50.58 2.56 1.8045 3 2 2 8
50.93 4.63 1.7931 5 1 0 4
53.01 3.56 1.7274 4 0 2 4
54.18 2.20 1.6929 4 1 2 8
54.32 8.28 1.6887 4 3 1 8
54.41 2.49 1.6862 1 1 3 8
54.84 4.48 1.6740 1 5 0 4
55.57 2.76 1.6537 0 4 2 4
56.43 1.69 1.6306 3 3 2 8
56.55 3.25 1.6274 1 4 2 8
56.85 16.27 1.6196 0 2 3 4
57.59 7.17 1.6006 4 2 2 8
57.81 1.00 1.5950 1 5 1 8
59.24 1.89 1.5598 4 4 0 4
59.42 1.20 1.5556 2 4 2 8
60.58 2.22 1.5285 6 0 0 2
60.63 2.07 1.5272 2 5 1 8
62.43 1.97 1.4875 3 5 0 4
62.74 6.68 1.4810 5 1 2 8
62.87 15.36 1.4782 5 3 1 8
63.21 8.18 1.4710 1 3 3 8
65.82 7.05 1.4188 0 6 0 2
65.87 1.11 1.4180 5 2 2 8
66.20 3.53 1.4117 1 5 2 8
67.51 2.09 1.3875 6 2 1 8
69.51 3.97 1.3523 0 4 3 4
70.27 5.34 1.3396 3 3 3 8
71.29 1.09 1.3228 4 2 3 8
71.40 3.13 1.3211 6 0 2 4
72.39 4.36 1.3055 6 1 2 8
72.51 10.26 1.3036 6 3 1 8
72.73 6.46 1.3002 1 0 4 4
72.93 1.11 1.2971 2 4 3 8
73.08 1.66 1.2949 7 1 0 4
75.25 1.41 1.2627 2 0 4 4
75.95 1.29 1.2529 5 1 3 8
77.10 4.97 1.2370 1 6 2 8
78.95 1.92 1.2126 4 5 2 8
79.15 1.40 1.2101 1 5 3 8
79.58 5.26 1.2045 2 6 2 8
83.17 1.07 1.1615 7 1 2 8
83.60 1.36 1.1567 5 3 3 8
86.07 2.34 1.1296 4 1 4 8
86.31 4.73 1.1272 5 5 2 8
89.36 1.93 1.0964 4 6 2 8
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.