Vaterite Demichelis R, Raiteri P, Gale J D, Dovesi R CrystEngComm 14 (2012) 44-47 A new structural model for disorder in vaterite from first-principles calculations Locality: theoretical _database_code_amcsd 0019870 CELL PARAMETERS: 7.1239 7.1239 25.3203 90.000 90.000 120.000 SPACE GROUP: P3_221 X-RAY WAVELENGTH: 1.541838 Cell Volume: 1112.846 Density (g/cm3): 2.688 MAX. ABS. INTENSITY / VOLUME**2: 11.46155107 RIR: 1.388 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.78 1.09 5.9941 0 1 1 6 20.10 1.36 4.4182 0 1 4 6 21.05 9.83 4.2200 0 0 6 2 22.72 1.23 3.9143 1 0 5 6 25.00 59.88 3.5619 1 1 0 3 25.99 1.50 3.4288 1 1 2 6 27.17 100.00 3.2817 1 1 3 6 28.61 2.75 3.1204 0 1 7 6 28.61 1.07 3.1204 1 0 7 6 28.76 1.40 3.1042 1 1 4 6 31.78 1.99 2.8161 1 0 8 6 32.28 4.75 2.7730 0 2 4 6 32.28 4.85 2.7730 2 0 4 6 32.91 84.28 2.7220 1 1 6 6 34.03 4.01 2.6345 0 2 5 6 34.03 4.01 2.6345 2 0 5 6 38.03 1.94 2.3660 1 1 8 6 38.35 2.27 2.3471 0 2 7 6 38.35 4.47 2.3471 2 0 7 6 38.43 2.95 2.3424 1 0 10 6 38.78 1.39 2.3220 1 2 1 6 38.78 3.78 2.3220 2 1 1 6 39.29 4.79 2.2933 1 2 2 6 39.29 1.18 2.2933 2 1 2 6 40.85 4.29 2.2091 0 2 8 6 40.85 1.84 2.2091 2 0 8 6 40.87 2.53 2.2078 1 1 9 6 41.26 4.00 2.1881 1 2 4 6 41.26 1.20 2.1881 2 1 4 6 41.89 1.21 2.1566 0 1 11 6 42.69 1.76 2.1181 1 2 5 6 42.69 2.88 2.1181 2 1 5 6 42.86 7.14 2.1100 0 0 12 2 43.87 1.02 2.0637 1 1 10 6 44.03 59.46 2.0565 3 0 0 6 45.43 1.59 1.9965 1 0 12 6 46.33 1.81 1.9599 1 2 7 6 49.29 9.45 1.8487 0 3 6 6 49.29 10.28 1.8487 3 0 6 6 50.26 49.15 1.8154 1 1 12 6 51.30 3.60 1.7810 2 2 0 3 51.84 1.15 1.7636 2 2 2 6 52.51 1.02 1.7426 2 2 3 6 53.11 1.26 1.7244 0 3 8 6 53.11 1.08 1.7244 3 0 8 6 53.42 1.55 1.7153 1 2 10 6 53.44 1.31 1.7144 2 2 4 6 55.64 2.46 1.6518 3 1 4 6 55.82 1.36 1.6469 0 2 13 6 56.05 19.49 1.6408 2 2 6 6 56.15 1.24 1.6382 1 2 11 6 56.15 1.39 1.6382 2 1 11 6 56.79 1.68 1.6211 1 3 5 6 59.79 1.15 1.5468 1 3 7 6 59.79 1.51 1.5468 3 1 7 6 60.10 1.93 1.5395 0 4 1 6 60.10 1.81 1.5395 4 0 1 6 60.47 1.38 1.5310 4 0 2 6 61.64 1.64 1.5048 2 2 9 6 63.13 2.68 1.4727 0 3 12 6 63.13 2.48 1.4727 3 0 12 6 69.01 5.22 1.3610 2 2 12 6 69.87 1.23 1.3463 4 1 0 6 70.88 1.26 1.3295 1 4 3 6 70.88 1.06 1.3295 4 1 3 6 72.20 6.48 1.3084 1 1 18 6 73.89 5.66 1.2826 1 4 6 6 73.89 5.45 1.2826 4 1 6 6 84.91 1.02 1.1421 1 1 21 6 85.57 2.08 1.1349 1 4 12 6 85.57 1.97 1.1349 4 1 12 6 88.59 3.99 1.1039 2 2 18 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.