'-------------------------------------------------------------- 'Pawley refinement of Y2O3 data to determine unit cell '-------------------------------------------------------------- r_wp 8.63197757 r_exp 2.78437536 r_p 6.35137494 r_wp_dash 12.9818438 r_p_dash 11.7424716 r_exp_dash 4.18749072 weighted_Durbin_Watson 0.596026009 gof 3.10014867 '-------------------------------------------------------------- '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 @ 593.57628` -192.105088` 82.9363896` -99.9183161` 56.1151895` -74.8641926` 32.9813205` -49.9481958` 16.651263` -29.2095991` 3.88059135` 1.81103108` 'd5000 Bragg Brentano graphite diffracted beam monochromator Cu Ka1/a2 2 line emission LP_Factor(!th2_monochromator, 26.6) CuKa2_analyt(0.0001) Zero_Error(zero,-0.0347842917`) '-------------------------------------------------------------- '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, 0.0747675869`,pkv, -0.0939917572`,pkw, 0.0267136861`,!pkz, 0.0000,pky, 0.147522352`,!pkxz, 0.0000) Simple_Axial_Model(!axial, 0.0001) phase_name Y2O3 Cubic(@ 10.597927`) space_group "Ia-3" load hkl_m_d_th2 I { 0 0 2 6 5.298964 16.71716 @ 0.433073857`_LIMIT_MIN_1e-15 2 1 1 24 4.326586 20.51106 @ 30.4880573` 0 2 2 12 3.746933 23.72705 @ 0.242787648`_LIMIT_MIN_1e-15 2 2 2 8 3.059358 29.16627 @ 577.925511` 3 2 1 24 2.832415 31.56167 @ 1.14970604`_LIMIT_MIN_1e-15 2 3 1 24 2.832415 31.56167 @ 1.14970604`_LIMIT_MIN_1e-15 0 0 4 6 2.649482 33.80402 @ 188.360729` 4 1 1 24 2.497955 35.92227 @ 45.3498763` 4 0 2 12 2.369769 37.93750 @ 5.66113473` 0 4 2 12 2.369769 37.93750 @ 5.66113473` 3 3 2 24 2.259486 39.86561 @ 69.6427333` 4 2 2 24 2.163293 41.71894 @ 11.1990548` 3 4 1 24 2.078425 43.50732 @ 58.3277744` 4 3 1 24 2.078425 43.50732 @ 58.3277744` 5 2 1 24 1.934908 46.91969 @ 21.2471863` 2 5 1 24 1.934908 46.91969 @ 21.2471863` 0 4 4 12 1.873467 48.55575 @ 762.337188` 4 3 3 24 1.817530 50.15155 @ 43.0101216` 4 4 2 24 1.766321 51.71108 @ 5.12667203`_LIMIT_MIN_1e-15 0 0 6 6 1.766321 51.71108 @ 5.12667203`_LIMIT_MIN_1e-15 5 3 2 24 1.719211 53.23778 @ 39.3404306` 3 5 2 24 1.719211 53.23778 @ 39.3404306` 6 1 1 24 1.719211 53.23778 @ 39.3404306` 6 0 2 12 1.675679 54.73467 @ 14.2752496` 0 6 2 12 1.675679 54.73467 @ 14.2752496` 4 5 1 24 1.635296 56.20440 @ 54.6150319` 5 4 1 24 1.635296 56.20440 @ 54.6150319` 6 2 2 24 1.597698 57.64930 @ 759.975832` 3 6 1 24 1.562579 59.07148 @ 88.4132749` 6 3 1 24 1.562579 59.07148 @ 88.4132749` 4 4 4 8 1.529679 60.47282 @ 149.335927` 4 5 3 24 1.498773 61.85500 @ 33.5076685` 5 4 3 24 1.498773 61.85500 @ 33.5076685` 6 0 4 12 1.469668 63.21956 @ 22.0749567` 0 6 4 12 1.469668 63.21956 @ 22.0749567` 5 5 2 24 1.442195 64.56791 @ 28.7393738` 6 3 3 24 1.442195 64.56791 @ 28.7393738` 7 2 1 24 1.442195 64.56791 @ 28.7393738` 2 7 1 24 1.442195 64.56791 @ 28.7393738` 6 4 2 24 1.416208 65.90134 @ 29.2377283` 4 6 2 24 1.416208 65.90134 @ 29.2377283` 6 5 1 24 1.345938 69.82347 @ 22.3020653` 7 3 2 24 1.345938 69.82347 @ 22.3020653` 5 6 1 24 1.345938 69.82347 @ 22.3020653` 3 7 2 24 1.345938 69.82347 @ 22.3020653` 0 0 8 6 1.324741 71.10821 @ 188.543745` 5 5 4 24 1.304515 72.38316 @ 41.5272608` 7 4 1 24 1.304515 72.38316 @ 41.5272608` 4 7 1 24 1.304515 72.38316 @ 41.5272608` 8 1 1 24 1.304515 72.38316 @ 41.5272608` 6 4 4 24 1.285187 73.64916 @ 30.4738973` 8 0 2 12 1.285187 73.64916 @ 30.4738973` 0 8 2 12 1.285187 73.64916 @ 30.4738973` 5 6 3 24 1.266695 74.90701 @ 55.2936988` 6 5 3 24 1.266695 74.90701 @ 55.2936988` 0 6 6 12 1.248978 76.15745 @ 37.2889349` 8 2 2 24 1.248978 76.15745 @ 37.2889349` 4 7 3 24 1.231984 77.40120 @ 44.3546243` 7 4 3 24 1.231984 77.40120 @ 44.3546243` 8 3 1 24 1.231984 77.40120 @ 44.3546243` 3 8 1 24 1.231984 77.40120 @ 44.3546243` 6 6 2 24 1.215666 78.63894 @ 389.54113` 7 5 2 24 1.199979 79.87134 @ 6.26492424`_LIMIT_MIN_1e-15 5 7 2 24 1.199979 79.87134 @ 6.26492424`_LIMIT_MIN_1e-15 0 8 4 12 1.184884 81.09901 @ 137.222514` 8 0 4 12 1.184884 81.09901 @ 137.222514` 8 3 3 24 1.170345 82.32258 @ 64.8064954` 4 8 2 24 1.156329 83.54264 @ 35.9903042` 8 4 2 24 1.156329 83.54264 @ 35.9903042` 6 5 5 24 1.142804 84.75976 @ 28.1243046`_LIMIT_MIN_1e-15 6 7 1 24 1.142804 84.75976 @ 28.1243046`_LIMIT_MIN_1e-15 7 6 1 24 1.142804 84.75976 @ 28.1243046`_LIMIT_MIN_1e-15 9 2 1 24 1.142804 84.75976 @ 28.1243046`_LIMIT_MIN_1e-15 2 9 1 24 1.142804 84.75976 @ 28.1243046`_LIMIT_MIN_1e-15 6 6 4 24 1.129743 85.97452 @ 16.379358`_LIMIT_MIN_1e-15 5 7 4 24 1.117120 87.18747 @ 36.6964565` 7 5 4 24 1.117120 87.18747 @ 36.6964565` 8 5 1 24 1.117120 87.18747 @ 36.6964565` 5 8 1 24 1.117120 87.18747 @ 36.6964565` 6 7 3 24 1.093093 89.61012 @ 46.508893` 7 6 3 24 1.093093 89.61012 @ 46.508893` 3 9 2 24 1.093093 89.61012 @ 46.5088929` 9 3 2 24 1.093093 89.61012 @ 46.5088929` 8 4 4 24 1.081646 90.82091 @ 6.25093781e-12`_LIMIT_MIN_1e-15 5 8 3 24 1.070552 92.03207 @ 6.25093756e-12`_LIMIT_MIN_1e-15 8 5 3 24 1.070552 92.03207 @ 6.25093756e-12`_LIMIT_MIN_1e-15 9 4 1 24 1.070552 92.03207 @ 6.25093756e-12`_LIMIT_MIN_1e-15 4 9 1 24 1.070552 92.03207 @ 6.25093756e-12`_LIMIT_MIN_1e-15 0 8 6 12 1.059793 93.24414 @ 6.2509375e-12`_LIMIT_MIN_1e-15 8 0 6 12 1.059793 93.24414 @ 6.2509375e-12`_LIMIT_MIN_1e-15 0 0 10 6 1.059793 93.24414 @ 6.2509375e-12`_LIMIT_MIN_1e-15 7 7 2 24 1.049351 94.45767 @ 6.2509375e-12`_LIMIT_MIN_1e-15 10 1 1 24 1.049351 94.45767 @ 6.2509375e-12`_LIMIT_MIN_1e-15 6 8 2 24 1.039212 95.67320 @ 6.25093756e-12`_LIMIT_MIN_1e-15 8 6 2 24 1.039212 95.67320 @ 6.25093756e-12`_LIMIT_MIN_1e-15 0 10 2 12 1.039212 95.67320 @ 6.25093756e-12`_LIMIT_MIN_1e-15 10 0 2 12 1.039212 95.67320 @ 6.25093756e-12`_LIMIT_MIN_1e-15 4 9 3 24 1.029362 96.89130 @ 10266.9295`_LIMIT_MIN_1e-15 9 4 3 24 1.029362 96.89130 @ 10266.9295`_LIMIT_MIN_1e-15 6 6 6 8 1.019786 98.11254 @ 6.25093775e-12`_LIMIT_MIN_1e-15 10 2 2 24 1.019786 98.11254 @ 6.25093775e-12`_LIMIT_MIN_1e-15 6 7 5 24 1.010473 99.33751 @ 19635.8579`_LIMIT_MIN_1e-15 7 6 5 24 1.010473 99.33751 @ 19635.8579`_LIMIT_MIN_1e-15 5 9 2 24 1.010473 99.33751 @ 19635.8579`_LIMIT_MIN_1e-15 9 5 2 24 1.010473 99.33751 @ 19635.8579`_LIMIT_MIN_1e-15 10 3 1 24 1.010473 99.33751 @ 19635.8579`_LIMIT_MIN_1e-15 3 10 1 24 1.010473 99.33751 @ 19635.8579`_LIMIT_MIN_1e-15 8 5 5 24 0.992587 101.80102 @ 1.63794903e-07`_LIMIT_MIN_1e-15 7 7 4 24 0.992587 101.80102 @ 1.63794903e-07`_LIMIT_MIN_1e-15 7 8 1 24 0.992587 101.80102 @ 1.63794903e-07`_LIMIT_MIN_1e-15 8 7 1 24 0.992587 101.80102 @ 1.63794903e-07`_LIMIT_MIN_1e-15 8 6 4 24 0.983993 103.04082 @ 0.37109003`_LIMIT_MIN_1e-15 6 8 4 24 0.983993 103.04082 @ 0.37109003`_LIMIT_MIN_1e-15 0 10 4 12 0.983993 103.04082 @ 0.37109003`_LIMIT_MIN_1e-15 10 0 4 12 0.983993 103.04082 @ 0.37109003`_LIMIT_MIN_1e-15 6 9 1 24 0.975618 104.28688 @ 12.1079286`_LIMIT_MIN_1e-15 9 6 1 24 0.975618 104.28688 @ 12.1079286`_LIMIT_MIN_1e-15 10 3 3 24 0.975618 104.28688 @ 12.1079286`_LIMIT_MIN_1e-15 4 10 2 24 0.967454 105.53987 @ 87.2564651`_LIMIT_MIN_1e-15 10 4 2 24 0.967454 105.53987 @ 87.2564651`_LIMIT_MIN_1e-15 9 5 4 24 0.959491 106.80053 @ 35.9535138`_LIMIT_MIN_1e-15 7 8 3 24 0.959491 106.80053 @ 35.9535138`_LIMIT_MIN_1e-15 8 7 3 24 0.959491 106.80053 @ 35.9535138`_LIMIT_MIN_1e-15 5 9 4 24 0.959491 106.80053 @ 35.9535138`_LIMIT_MIN_1e-15 6 9 3 24 0.944138 109.34796 @ 28.3611566`_LIMIT_MIN_1e-15 9 6 3 24 0.944138 109.34796 @ 28.3611566`_LIMIT_MIN_1e-15 5 10 1 24 0.944138 109.34796 @ 28.3611566`_LIMIT_MIN_1e-15 10 5 1 24 0.944138 109.34796 @ 28.3611566`_LIMIT_MIN_1e-15 2 11 1 24 0.944138 109.34796 @ 28.3611566`_LIMIT_MIN_1e-15 11 2 1 24 0.944138 109.34796 @ 28.3611566`_LIMIT_MIN_1e-15 0 8 8 12 0.936733 110.63639 @ 100.681125`_LIMIT_MIN_1e-15 8 8 2 24 0.922431 113.24725 @ 49.3644311`_LIMIT_MIN_1e-15 10 4 4 24 0.922431 113.24725 @ 49.3644311`_LIMIT_MIN_1e-15 7 7 6 24 0.915521 114.57170 @ 20.8581993`_LIMIT_MIN_1e-15 5 10 3 24 0.915521 114.57170 @ 20.8581993`_LIMIT_MIN_1e-15 7 9 2 24 0.915521 114.57170 @ 20.8581993`_LIMIT_MIN_1e-15 9 7 2 24 0.915521 114.57170 @ 20.8581993`_LIMIT_MIN_1e-15 10 5 3 24 0.915521 114.57170 @ 20.8581993`_LIMIT_MIN_1e-15 11 3 2 24 0.915521 114.57170 @ 20.8581993`_LIMIT_MIN_1e-15 3 11 2 24 0.915521 114.57170 @ 20.8581993`_LIMIT_MIN_1e-15 8 6 6 24 0.908765 115.91029 @ 23.5208686`_LIMIT_MIN_1e-15 0 10 6 12 0.908765 115.91029 @ 23.5208686`_LIMIT_MIN_1e-15 10 0 6 12 0.908765 115.91029 @ 23.5208686`_LIMIT_MIN_1e-15 8 7 5 24 0.902155 117.26426 @ 31.3321853`_LIMIT_MIN_1e-15 7 8 5 24 0.902155 117.26426 @ 31.3321853`_LIMIT_MIN_1e-15 11 4 1 24 0.902155 117.26426 @ 31.3321853`_LIMIT_MIN_1e-15 4 11 1 24 0.902155 117.26426 @ 31.3321853`_LIMIT_MIN_1e-15 6 10 2 24 0.895688 118.63493 @ 125.979232`_LIMIT_MIN_1e-15 10 6 2 24 0.895688 118.63493 @ 125.979232`_LIMIT_MIN_1e-15 9 6 5 24 0.889358 120.02374 @ 27.9574227`_LIMIT_MIN_1e-15 6 9 5 24 0.889358 120.02374 @ 27.9574227`_LIMIT_MIN_1e-15 8 8 4 24 0.883161 121.43230 @ 62.2194983`_LIMIT_MIN_1e-15 0 0 12 6 0.883161 121.43230 @ 62.2194983`_LIMIT_MIN_1e-15 9 7 4 24 0.877091 122.86234 @ 28.14552`_LIMIT_MIN_1e-15 7 9 4 24 0.877091 122.86234 @ 28.14552`_LIMIT_MIN_1e-15 4 11 3 24 0.877091 122.86234 @ 28.14552`_LIMIT_MIN_1e-15 8 9 1 24 0.877091 122.86234 @ 28.14552`_LIMIT_MIN_1e-15 9 8 1 24 0.877091 122.86234 @ 28.14552`_LIMIT_MIN_1e-15 11 4 3 24 0.877091 122.86234 @ 28.14552`_LIMIT_MIN_1e-15 12 1 1 24 0.877091 122.86234 @ 28.14552`_LIMIT_MIN_1e-15 12 0 2 12 0.871144 124.31583 @ 68.056999`_LIMIT_MIN_1e-15 0 12 2 12 0.871144 124.31583 @ 68.056999`_LIMIT_MIN_1e-15 10 5 5 24 0.865317 125.79494 @ 26.5579768`_LIMIT_MIN_1e-15 11 5 2 24 0.865317 125.79494 @ 26.5579768`_LIMIT_MIN_1e-15 10 7 1 24 0.865317 125.79494 @ 26.5579768`_LIMIT_MIN_1e-15 5 11 2 24 0.865317 125.79494 @ 26.5579768`_LIMIT_MIN_1e-15 7 10 1 24 0.865317 125.79494 @ 26.5579768`_LIMIT_MIN_1e-15 6 10 4 24 0.859605 127.30213 @ 57.4474656`_LIMIT_MIN_1e-15 10 6 4 24 0.859605 127.30213 @ 57.4474656`_LIMIT_MIN_1e-15 12 2 2 24 0.859605 127.30213 @ 57.4474656`_LIMIT_MIN_1e-15 9 8 3 24 0.854005 128.84015 @ 26.5415442`_LIMIT_MIN_1e-15 8 9 3 24 0.854005 128.84015 @ 26.5415442`_LIMIT_MIN_1e-15 12 3 1 24 0.854005 128.84015 @ 26.5415442`_LIMIT_MIN_1e-15 3 12 1 24 0.854005 128.84015 @ 26.5415442`_LIMIT_MIN_1e-15 7 10 3 24 0.843126 132.02180 @ 39.8843421`_LIMIT_MIN_1e-15 10 7 3 24 0.843126 132.02180 @ 39.8843421`_LIMIT_MIN_1e-15 6 11 1 24 0.843126 132.02180 @ 39.8843421`_LIMIT_MIN_1e-15 11 6 1 24 0.843126 132.02180 @ 39.8843421`_LIMIT_MIN_1e-15 12 0 4 12 0.837840 133.67328 @ 79.6892827`_LIMIT_MIN_1e-15 0 12 4 12 0.837840 133.67328 @ 79.6892827`_LIMIT_MIN_1e-15 8 7 7 24 0.832652 135.37153 @ 24.5315722`_LIMIT_MIN_1e-15 11 5 4 24 0.832652 135.37153 @ 24.5315722`_LIMIT_MIN_1e-15 5 11 4 24 0.832652 135.37153 @ 24.5315722`_LIMIT_MIN_1e-15 12 3 3 24 0.832652 135.37153 @ 24.5315722`_LIMIT_MIN_1e-15 8 8 6 24 0.827559 137.12239 @ 54.7896566`_LIMIT_MIN_1e-15 12 4 2 24 0.827559 137.12239 @ 54.7896566`_LIMIT_MIN_1e-15 4 12 2 24 0.827559 137.12239 @ 54.7896566`_LIMIT_MIN_1e-15 0 10 8 12 0.827559 137.12239 @ 54.7896566`_LIMIT_MIN_1e-15 10 0 8 12 0.827559 137.12239 @ 54.7896566`_LIMIT_MIN_1e-15 9 7 6 24 0.822559 138.93289 @ 21.8598162`_LIMIT_MIN_1e-15 7 9 6 24 0.822559 138.93289 @ 21.8598162`_LIMIT_MIN_1e-15 6 11 3 24 0.822559 138.93289 @ 21.8598162`_LIMIT_MIN_1e-15 11 6 3 24 0.822559 138.93289 @ 21.8598162`_LIMIT_MIN_1e-15 9 9 2 24 0.822559 138.93289 @ 21.8598162`_LIMIT_MIN_1e-15 8 10 2 24 0.817648 140.81160 @ 105.109814`_LIMIT_MIN_1e-15 10 8 2 24 0.817648 140.81160 @ 105.109814`_LIMIT_MIN_1e-15 8 9 5 24 0.812824 142.76915 @ 29.5694234`_LIMIT_MIN_1e-15 9 8 5 24 0.812824 142.76915 @ 29.5694234`_LIMIT_MIN_1e-15 12 5 1 24 0.812824 142.76915 @ 29.5694234`_LIMIT_MIN_1e-15 5 12 1 24 0.812824 142.76915 @ 29.5694234`_LIMIT_MIN_1e-15 10 6 6 24 0.808084 144.81901 @ 81.4945978`_LIMIT_MIN_1e-15 7 10 5 24 0.803427 146.97868 @ 16.5621642`_LIMIT_MIN_1e-15 10 7 5 24 0.803427 146.97868 @ 16.5621642`_LIMIT_MIN_1e-15 11 7 2 24 0.803427 146.97868 @ 16.5621642`_LIMIT_MIN_1e-15 7 11 2 24 0.803427 146.97868 @ 16.5621642`_LIMIT_MIN_1e-15 2 13 1 24 0.803427 146.97868 @ 16.5621642`_LIMIT_MIN_1e-15 13 2 1 24 0.803427 146.97868 @ 16.5621642`_LIMIT_MIN_1e-15 12 4 4 24 0.798849 149.27167 @ 104.495571`_LIMIT_MIN_1e-15 }