'-------------------------------------------------------------- 'Pawley refinement of Y2O3 data to determine unit cell '-------------------------------------------------------------- r_wp 9.457 r_exp 2.784 r_p 6.929 r_wp_dash 14.233 r_p_dash 12.831 r_exp_dash 4.191 weighted_Durbin_Watson 0.545 gof 3.396 '-------------------------------------------------------------- 'General information about refinement here 'Remove comments as required '-------------------------------------------------------------- iters 100000 chi2_convergence_criteria 0.001 'do_errors '-------------------------------------------------------------- 'Information on datafile etc here 'use 15 to 90 degrees only to match excel refinements '-------------------------------------------------------------- xdd d5_00451.RAW start_X 15 finish_X 90 x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 597.59543` -184.39594` 90.1689529` -93.9922124` 62.2102388` -70.5413725` 38.048382` -46.7982071` 19.3638526` -28.196662` 4.83737973` 1.92190949` 'd5000 Bragg Brentano graphite diffracted beam monochromator Cu Ka1/a2 2 line emission LP_Factor(!th2_monochromator, 26.6) CuKa2(0.0001) Zero_Error(zero,-0.03261`) '-------------------------------------------------------------- 'Structural information here 'Cell parameter in "Cubic" line 'try refining with Simple_Axial_Model(!axial, 0) 'then again with Simple_Axial_Model(axial, 5) as starting values '-------------------------------------------------------------- hkl_Is TCHZ_Peak_Type(pku, 0.07492`,pkv, -0.09325`,pkw, 0.02611`,!pkz, 0.0000,pky, 0.13421`,!pkxz, 0.0000) Simple_Axial_Model(!axial, 0.0001) phase_name Y2O3 Cubic(@ 10.59848`) space_group "Ia-3" load hkl_m_d_th2 I { 0 0 2 6 5.30198 16.70756 @ 0.444823365`_LIMIT_MIN_1e-010 2 1 1 24 4.32905 20.49924 @ 30.5028507` 0 2 2 12 3.74907 23.71332 @ 0.249871378`_LIMIT_MIN_1e-010 2 2 2 8 3.06110 29.14927 @ 574.070243` 3 2 1 24 2.83403 31.54320 @ 1.15187399`_LIMIT_MIN_1e-010 2 3 1 24 2.83403 31.54320 @ 1.15187399`_LIMIT_MIN_1e-010 0 0 4 6 2.65099 33.78416 @ 187.566869` 4 1 1 24 2.49938 35.90109 @ 45.1401726` 4 0 2 12 2.37112 37.91504 @ 5.64068312` 0 4 2 12 2.37112 37.91504 @ 5.64068312` 3 3 2 24 2.26077 39.84191 @ 69.3692817` 4 2 2 24 2.16452 41.69404 @ 11.0717086` 3 4 1 24 2.07961 43.48124 @ 57.8383656` 4 3 1 24 2.07961 43.48124 @ 57.8383656` 5 2 1 24 1.93601 46.89133 @ 21.2520774` 2 5 1 24 1.93601 46.89133 @ 21.2520774` 0 4 4 12 1.87453 48.52628 @ 762.978489` 4 3 3 24 1.81856 50.12097 @ 42.9638547` 4 4 2 24 1.76733 51.67941 @ 5.11630918`_LIMIT_MIN_1e-010 0 0 6 6 1.76733 51.67941 @ 5.11630918`_LIMIT_MIN_1e-010 5 3 2 24 1.72019 53.20503 @ 39.3883018` 3 5 2 24 1.72019 53.20503 @ 39.3883018` 6 1 1 24 1.72019 53.20503 @ 39.3883018` 6 0 2 12 1.67663 54.70084 @ 14.2688987` 0 6 2 12 1.67663 54.70084 @ 14.2688987` 4 5 1 24 1.63623 56.16950 @ 54.5967294` 5 4 1 24 1.63623 56.16950 @ 54.5967294` 6 2 2 24 1.59861 57.61334 @ 758.170882` 3 6 1 24 1.56347 59.03446 @ 88.3358074` 6 3 1 24 1.56347 59.03446 @ 88.3358074` 4 4 4 8 1.53055 60.43473 @ 149.178676` 4 5 3 24 1.49963 61.81584 @ 33.4923769` 5 4 3 24 1.49963 61.81584 @ 33.4923769` 6 0 4 12 1.47050 63.17934 @ 22.0112007` 0 6 4 12 1.47050 63.17934 @ 22.0112007` 5 5 2 24 1.44302 64.52663 @ 28.7188303` 6 3 3 24 1.44302 64.52663 @ 28.7188303` 7 2 1 24 1.44302 64.52663 @ 28.7188303` 2 7 1 24 1.44302 64.52663 @ 28.7188303` 6 4 2 24 1.41701 65.85898 @ 29.1452573` 4 6 2 24 1.41701 65.85898 @ 29.1452573` 6 5 1 24 1.34670 69.77787 @ 22.266343` 7 3 2 24 1.34670 69.77787 @ 22.266343` 5 6 1 24 1.34670 69.77787 @ 22.266343` 3 7 2 24 1.34670 69.77787 @ 22.266343` 0 0 8 6 1.32550 71.06150 @ 188.530669` 5 5 4 24 1.30526 72.33535 @ 41.4637513` 7 4 1 24 1.30526 72.33535 @ 41.4637513` 4 7 1 24 1.30526 72.33535 @ 41.4637513` 8 1 1 24 1.30526 72.33535 @ 41.4637513` 6 4 4 24 1.28592 73.60023 @ 30.3230341` 8 0 2 12 1.28592 73.60023 @ 30.3230341` 0 8 2 12 1.28592 73.60023 @ 30.3230341` 5 6 3 24 1.26742 74.85695 @ 55.147662` 6 5 3 24 1.26742 74.85695 @ 55.147662` 0 6 6 12 1.24969 76.10625 @ 36.9147663` 8 2 2 24 1.24969 76.10625 @ 36.9147663` 4 7 3 24 1.23269 77.34885 @ 44.3045727` 7 4 3 24 1.23269 77.34885 @ 44.3045727` 8 3 1 24 1.23269 77.34885 @ 44.3045727` 3 8 1 24 1.23269 77.34885 @ 44.3045727` 6 6 2 24 1.21636 78.58542 @ 390.630576` 7 5 2 24 1.20066 79.81664 @ 6.04976951`_LIMIT_MIN_1e-010 5 7 2 24 1.20066 79.81664 @ 6.04976951`_LIMIT_MIN_1e-010 0 8 4 12 1.18556 81.04311 @ 137.745063` 8 0 4 12 1.18556 81.04311 @ 137.745063` 8 3 3 24 1.17101 82.26546 @ 64.6471366` 4 8 2 24 1.15699 83.48428 @ 36.1358839` 8 4 2 24 1.15699 83.48428 @ 36.1358839` 6 5 5 24 1.14345 84.70014 @ 28.2586184`_LIMIT_MIN_1e-010 6 7 1 24 1.14345 84.70014 @ 28.2586184`_LIMIT_MIN_1e-010 7 6 1 24 1.14345 84.70014 @ 28.2586184`_LIMIT_MIN_1e-010 9 2 1 24 1.14345 84.70014 @ 28.2586184`_LIMIT_MIN_1e-010 2 9 1 24 1.14345 84.70014 @ 28.2586184`_LIMIT_MIN_1e-010 6 6 4 24 1.13039 85.91362 @ 15.9688667`_LIMIT_MIN_1e-010 5 7 4 24 1.11776 87.12526 @ 36.7366118` 7 5 4 24 1.11776 87.12526 @ 36.7366118` 8 5 1 24 1.11776 87.12526 @ 36.7366118` 5 8 1 24 1.11776 87.12526 @ 36.7366118` 6 7 3 24 1.09372 89.54523 @ 44.7220046` 7 6 3 24 1.09372 89.54523 @ 44.7220046` 3 9 2 24 1.09372 89.54523 @ 44.7220045` 9 3 2 24 1.09372 89.54523 @ 44.7220045` 8 4 4 24 1.08226 90.75463 @ 1.00000005e-010`_LIMIT_MIN_1e-010 5 8 3 24 1.07116 91.96438 @ 1.00000001e-010`_LIMIT_MIN_1e-010 8 5 3 24 1.07116 91.96438 @ 1.00000001e-010`_LIMIT_MIN_1e-010 9 4 1 24 1.07116 91.96438 @ 1.00000001e-010`_LIMIT_MIN_1e-010 4 9 1 24 1.07116 91.96438 @ 1.00000001e-010`_LIMIT_MIN_1e-010 0 8 6 12 1.06040 93.17500 @ 1e-010`_LIMIT_MIN_1e-010 8 0 6 12 1.06040 93.17500 @ 1e-010`_LIMIT_MIN_1e-010 0 0 10 6 1.06040 93.17500 @ 1e-010`_LIMIT_MIN_1e-010 7 7 2 24 1.04995 94.38705 @ 1e-010`_LIMIT_MIN_1e-010 10 1 1 24 1.04995 94.38705 @ 1e-010`_LIMIT_MIN_1e-010 6 8 2 24 1.03980 95.60106 @ 1.00000001e-010`_LIMIT_MIN_1e-010 8 6 2 24 1.03980 95.60106 @ 1.00000001e-010`_LIMIT_MIN_1e-010 0 10 2 12 1.03980 95.60106 @ 1.00000001e-010`_LIMIT_MIN_1e-010 10 0 2 12 1.03980 95.60106 @ 1.00000001e-010`_LIMIT_MIN_1e-010 4 9 3 24 1.02995 96.81761 @ 29319.538`_LIMIT_MIN_1e-010 9 4 3 24 1.02995 96.81761 @ 29319.538`_LIMIT_MIN_1e-010 6 6 6 8 1.02037 98.03724 @ 1.00000004e-010`_LIMIT_MIN_1e-010 10 2 2 24 1.02037 98.03724 @ 1.00000004e-010`_LIMIT_MIN_1e-010 6 7 5 24 1.01105 99.26056 @ 1.00000995e-010`_LIMIT_MIN_1e-010 7 6 5 24 1.01105 99.26056 @ 1.00000995e-010`_LIMIT_MIN_1e-010 5 9 2 24 1.01105 99.26056 @ 1.00000995e-010`_LIMIT_MIN_1e-010 9 5 2 24 1.01105 99.26056 @ 1.00000995e-010`_LIMIT_MIN_1e-010 10 3 1 24 1.01105 99.26056 @ 1.00000995e-010`_LIMIT_MIN_1e-010 3 10 1 24 1.01105 99.26056 @ 1.00000995e-010`_LIMIT_MIN_1e-010 8 5 5 24 0.99315 101.72063 @ 2.62071843e-006`_LIMIT_MIN_1e-010 7 7 4 24 0.99315 101.72063 @ 2.62071843e-006`_LIMIT_MIN_1e-010 7 8 1 24 0.99315 101.72063 @ 2.62071843e-006`_LIMIT_MIN_1e-010 8 7 1 24 0.99315 101.72063 @ 2.62071843e-006`_LIMIT_MIN_1e-010 8 6 4 24 0.98455 102.95864 @ 2.96872024`_LIMIT_MIN_1e-010 6 8 4 24 0.98455 102.95864 @ 2.96872024`_LIMIT_MIN_1e-010 0 10 4 12 0.98455 102.95864 @ 2.96872024`_LIMIT_MIN_1e-010 10 0 4 12 0.98455 102.95864 @ 2.96872024`_LIMIT_MIN_1e-010 6 9 1 24 0.97617 104.20284 @ 12.1079286`_LIMIT_MIN_1e-010 9 6 1 24 0.97617 104.20284 @ 12.1079286`_LIMIT_MIN_1e-010 10 3 3 24 0.97617 104.20284 @ 12.1079286`_LIMIT_MIN_1e-010 4 10 2 24 0.96800 105.45391 @ 87.2564651`_LIMIT_MIN_1e-010 10 4 2 24 0.96800 105.45391 @ 87.2564651`_LIMIT_MIN_1e-010 9 5 4 24 0.96004 106.71258 @ 35.9535138`_LIMIT_MIN_1e-010 7 8 3 24 0.96004 106.71258 @ 35.9535138`_LIMIT_MIN_1e-010 8 7 3 24 0.96004 106.71258 @ 35.9535138`_LIMIT_MIN_1e-010 5 9 4 24 0.96004 106.71258 @ 35.9535138`_LIMIT_MIN_1e-010 6 9 3 24 0.94468 109.25580 @ 28.3611566`_LIMIT_MIN_1e-010 9 6 3 24 0.94468 109.25580 @ 28.3611566`_LIMIT_MIN_1e-010 5 10 1 24 0.94468 109.25580 @ 28.3611566`_LIMIT_MIN_1e-010 10 5 1 24 0.94468 109.25580 @ 28.3611566`_LIMIT_MIN_1e-010 2 11 1 24 0.94468 109.25580 @ 28.3611566`_LIMIT_MIN_1e-010 11 2 1 24 0.94468 109.25580 @ 28.3611566`_LIMIT_MIN_1e-010 0 8 8 12 0.93727 110.54200 @ 100.681125`_LIMIT_MIN_1e-010 8 8 2 24 0.92296 113.14812 @ 49.3644311`_LIMIT_MIN_1e-010 10 4 4 24 0.92296 113.14812 @ 49.3644311`_LIMIT_MIN_1e-010 7 7 6 24 0.91604 114.47003 @ 20.8581993`_LIMIT_MIN_1e-010 5 10 3 24 0.91604 114.47003 @ 20.8581993`_LIMIT_MIN_1e-010 7 9 2 24 0.91604 114.47003 @ 20.8581993`_LIMIT_MIN_1e-010 9 7 2 24 0.91604 114.47003 @ 20.8581993`_LIMIT_MIN_1e-010 10 5 3 24 0.91604 114.47003 @ 20.8581993`_LIMIT_MIN_1e-010 11 3 2 24 0.91604 114.47003 @ 20.8581993`_LIMIT_MIN_1e-010 3 11 2 24 0.91604 114.47003 @ 20.8581993`_LIMIT_MIN_1e-010 8 6 6 24 0.90928 115.80597 @ 23.5208686`_LIMIT_MIN_1e-010 0 10 6 12 0.90928 115.80597 @ 23.5208686`_LIMIT_MIN_1e-010 10 0 6 12 0.90928 115.80597 @ 23.5208686`_LIMIT_MIN_1e-010 8 7 5 24 0.90267 117.15715 @ 31.3321853`_LIMIT_MIN_1e-010 7 8 5 24 0.90267 117.15715 @ 31.3321853`_LIMIT_MIN_1e-010 11 4 1 24 0.90267 117.15715 @ 31.3321853`_LIMIT_MIN_1e-010 4 11 1 24 0.90267 117.15715 @ 31.3321853`_LIMIT_MIN_1e-010 6 10 2 24 0.89620 118.52488 @ 125.979232`_LIMIT_MIN_1e-010 10 6 2 24 0.89620 118.52488 @ 125.979232`_LIMIT_MIN_1e-010 9 6 5 24 0.88986 119.91059 @ 27.9574227`_LIMIT_MIN_1e-010 6 9 5 24 0.88986 119.91059 @ 27.9574227`_LIMIT_MIN_1e-010 8 8 4 24 0.88366 121.31587 @ 62.2194983`_LIMIT_MIN_1e-010 0 0 12 6 0.88366 121.31587 @ 62.2194983`_LIMIT_MIN_1e-010 9 7 4 24 0.87759 122.74244 @ 28.14552`_LIMIT_MIN_1e-010 7 9 4 24 0.87759 122.74244 @ 28.14552`_LIMIT_MIN_1e-010 4 11 3 24 0.87759 122.74244 @ 28.14552`_LIMIT_MIN_1e-010 8 9 1 24 0.87759 122.74244 @ 28.14552`_LIMIT_MIN_1e-010 9 8 1 24 0.87759 122.74244 @ 28.14552`_LIMIT_MIN_1e-010 11 4 3 24 0.87759 122.74244 @ 28.14552`_LIMIT_MIN_1e-010 12 1 1 24 0.87759 122.74244 @ 28.14552`_LIMIT_MIN_1e-010 12 0 2 12 0.87164 124.19223 @ 68.056999`_LIMIT_MIN_1e-010 0 12 2 12 0.87164 124.19223 @ 68.056999`_LIMIT_MIN_1e-010 10 5 5 24 0.86581 125.66739 @ 26.5579768`_LIMIT_MIN_1e-010 11 5 2 24 0.86581 125.66739 @ 26.5579768`_LIMIT_MIN_1e-010 10 7 1 24 0.86581 125.66739 @ 26.5579768`_LIMIT_MIN_1e-010 5 11 2 24 0.86581 125.66739 @ 26.5579768`_LIMIT_MIN_1e-010 7 10 1 24 0.86581 125.66739 @ 26.5579768`_LIMIT_MIN_1e-010 6 10 4 24 0.86009 127.17033 @ 57.4474656`_LIMIT_MIN_1e-010 10 6 4 24 0.86009 127.17033 @ 57.4474656`_LIMIT_MIN_1e-010 12 2 2 24 0.86009 127.17033 @ 57.4474656`_LIMIT_MIN_1e-010 9 8 3 24 0.85449 128.70379 @ 26.5415442`_LIMIT_MIN_1e-010 8 9 3 24 0.85449 128.70379 @ 26.5415442`_LIMIT_MIN_1e-010 12 3 1 24 0.85449 128.70379 @ 26.5415442`_LIMIT_MIN_1e-010 3 12 1 24 0.85449 128.70379 @ 26.5415442`_LIMIT_MIN_1e-010 7 10 3 24 0.84361 131.87516 @ 39.8843421`_LIMIT_MIN_1e-010 10 7 3 24 0.84361 131.87516 @ 39.8843421`_LIMIT_MIN_1e-010 6 11 1 24 0.84361 131.87516 @ 39.8843421`_LIMIT_MIN_1e-010 11 6 1 24 0.84361 131.87516 @ 39.8843421`_LIMIT_MIN_1e-010 12 0 4 12 0.83832 133.52077 @ 79.6892827`_LIMIT_MIN_1e-010 0 12 4 12 0.83832 133.52077 @ 79.6892827`_LIMIT_MIN_1e-010 8 7 7 24 0.83313 135.21256 @ 24.5315722`_LIMIT_MIN_1e-010 11 5 4 24 0.83313 135.21256 @ 24.5315722`_LIMIT_MIN_1e-010 5 11 4 24 0.83313 135.21256 @ 24.5315722`_LIMIT_MIN_1e-010 12 3 3 24 0.83313 135.21256 @ 24.5315722`_LIMIT_MIN_1e-010 8 8 6 24 0.82803 136.95627 @ 54.7896566`_LIMIT_MIN_1e-010 12 4 2 24 0.82803 136.95627 @ 54.7896566`_LIMIT_MIN_1e-010 4 12 2 24 0.82803 136.95627 @ 54.7896566`_LIMIT_MIN_1e-010 0 10 8 12 0.82803 136.95627 @ 54.7896566`_LIMIT_MIN_1e-010 10 0 8 12 0.82803 136.95627 @ 54.7896566`_LIMIT_MIN_1e-010 9 7 6 24 0.82303 138.75876 @ 21.8598162`_LIMIT_MIN_1e-010 7 9 6 24 0.82303 138.75876 @ 21.8598162`_LIMIT_MIN_1e-010 6 11 3 24 0.82303 138.75876 @ 21.8598162`_LIMIT_MIN_1e-010 11 6 3 24 0.82303 138.75876 @ 21.8598162`_LIMIT_MIN_1e-010 9 9 2 24 0.82303 138.75876 @ 21.8598162`_LIMIT_MIN_1e-010 8 10 2 24 0.81811 140.62842 @ 105.109814`_LIMIT_MIN_1e-010 10 8 2 24 0.81811 140.62842 @ 105.109814`_LIMIT_MIN_1e-010 8 9 5 24 0.81329 142.57562 @ 29.5694234`_LIMIT_MIN_1e-010 9 8 5 24 0.81329 142.57562 @ 29.5694234`_LIMIT_MIN_1e-010 12 5 1 24 0.81329 142.57562 @ 29.5694234`_LIMIT_MIN_1e-010 5 12 1 24 0.81329 142.57562 @ 29.5694234`_LIMIT_MIN_1e-010 10 6 6 24 0.80854 144.61345 @ 81.4945978`_LIMIT_MIN_1e-010 7 10 5 24 0.80388 146.75892 @ 16.5621642`_LIMIT_MIN_1e-010 10 7 5 24 0.80388 146.75892 @ 16.5621642`_LIMIT_MIN_1e-010 11 7 2 24 0.80388 146.75892 @ 16.5621642`_LIMIT_MIN_1e-010 7 11 2 24 0.80388 146.75892 @ 16.5621642`_LIMIT_MIN_1e-010 2 13 1 24 0.80388 146.75892 @ 16.5621642`_LIMIT_MIN_1e-010 13 2 1 24 0.80388 146.75892 @ 16.5621642`_LIMIT_MIN_1e-010 12 4 4 24 0.79930 149.03472 @ 104.495571`_LIMIT_MIN_1e-010 }