Rietveld fit: PbSO₄, laboratory X-ray¶
The same staged fit as the Python tutorial, on the command line. The command line fits whatever the project marks free with () after a value, so each stage marks its parameters in the project's files with a text editor and runs edi fit, which writes the fitted values back into the project for the next stage.
Get the project¶
edi download-data pd-xray-cwl_pbso4-lab
python -m edi download-data pd-xray-cwl_pbso4-lab
Start with nothing free¶
The project marks what its finished fit frees. Remove every (), so the stages below free one group at a time.
In experiments/lab.edi, remove the () from every value; they now read:
_instrument.calib_twotheta_offset 0
_peak.broad_gauss_u 0.02
_peak.broad_gauss_v -0.02
_peak.broad_gauss_w 0.008
_peak.mixing_eta_0 0.5
_peak.asym_beba_a0 0
_peak.asym_beba_b0 0
1 0 140
2 1 0The same for every other row (5 more).
In structures/pbso4.edi, remove the () from every value; they now read:
_cell.length_a 8.47
_cell.length_b 5.39
_cell.length_c 6.95
Pb Pb 0.19 0.25 0.17 c 4 1 0.5 Biso
S S 0.07 0.25 0.68 c 4 1 0.5 BisoThe same for every other row (3 more).
Scale and 2θ zero¶
The 2θ zero first: freed together with the cell from the start, the two pull against each other and the fit cannot take a step.
In experiments/lab.edi, add () after the values the stage frees:
_instrument.calib_twotheta_offset 0()
pbso4 0.001() 1.0edi fit pd-xray-cwl_pbso4-lab --verbosity full
python -m edi fit pd-xray-cwl_pbso4-lab --verbosity full
edi fit: project pd-xray-cwl_pbso4-lab, 5799 pts fitted / 6001 loaded, 2 free
iter time (s) Rwp (%) reduced χ² change
114.69 551.55
1 0.017 58.28 142.41 74.2% ↓
2 0.029 56.65 134.57 5.5% ↓
3 0.040 54.94 126.54 6.0% ↓
4 0.051 53.17 118.53 6.3% ↓
5 0.061 51.27 110.21 7.0% ↓
6 0.071 49.26 101.76 7.7% ↓
7 0.081 47.28 93.73 7.9% ↓
8 0.092 45.50 86.81 7.4% ↓
9 0.103 44.08 81.48 6.1% ↓
10 0.114 43.08 77.81 4.5% ↓
11 0.125 42.43 75.49 3.0% ↓
12 0.135 42.04 74.09 1.9% ↓
13 0.145 41.80 73.27 1.1% ↓
14 0.156 41.67 72.80 0.6% ↓
15 0.167 41.59 72.54 0.4% ↓
16 0.178 41.55 72.39 0.2% ↓
17 0.187 41.53 72.31 0.1% ↓
18 0.197 41.52 72.27 0.1% ↓
19 0.206 41.51 72.25
20 0.216 41.51 72.23
21 0.226 41.50 72.23
22 0.236 41.50 72.22
23 0.247 41.50 72.22
24 0.257 41.50 72.22
25 0.267 41.50 72.22
26 0.277 41.50 72.22
27 0.300 41.50 72.22
done · converged · 27 iters · reduced χ² 72.22 · Rwp 41.50 % · 0.31 s
refined parameters (2 free):
name parameter start value s.u. change
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0000 -0.10598 0.00045
scale experiment.linked_structures[pbso4].scale 0.001 5.549e-4 0.051e-4 44.5% ↓
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Cell¶
In structures/pbso4.edi, add () after the values the stage frees:
_cell.length_a 8.47()
_cell.length_b 5.39()
_cell.length_c 6.95()edi fit pd-xray-cwl_pbso4-lab --verbosity full
python -m edi fit pd-xray-cwl_pbso4-lab --verbosity full
edi fit: project pd-xray-cwl_pbso4-lab, 5799 pts fitted / 6001 loaded, 5 free
iter time (s) Rwp (%) reduced χ² change
41.50 72.26
1 0.034 39.32 64.85 10.3% ↓
2 0.051 36.89 57.10 11.9% ↓
3 0.068 34.51 49.96 12.5% ↓
4 0.087 32.61 44.61 10.7% ↓
5 0.104 31.42 41.42 7.1% ↓
6 0.121 30.72 39.60 4.4% ↓
7 0.187 30.68 39.48 0.3% ↓
8 0.205 30.48 38.97 1.3% ↓
9 0.220 30.45 38.90 0.2% ↓
10 0.246 30.42 38.81 0.2% ↓
11 0.267 30.38 38.72 0.2% ↓
12 0.282 30.35 38.64 0.2% ↓
13 0.299 30.32 38.57 0.2% ↓
14 0.316 30.30 38.51 0.2% ↓
15 0.331 30.27 38.45 0.2% ↓
16 0.345 30.25 38.38 0.2% ↓
17 0.360 30.22 38.32 0.2% ↓
18 0.375 30.21 38.28 0.1% ↓
19 0.390 30.20 38.25 0.1% ↓
20 0.405 30.19 38.23 0.1% ↓
21 0.423 30.18 38.20 0.1% ↓
22 0.443 30.16 38.16 0.1% ↓
23 0.459 30.14 38.11 0.1% ↓
24 0.474 30.12 38.05 0.1% ↓
25 0.490 30.10 38.01 0.1% ↓
26 0.506 30.09 37.98 0.1% ↓
27 0.522 30.08 37.97
28 0.536 30.08 37.96
29 0.551 30.08 37.96
30 0.567 30.08 37.96
31 0.582 30.08 37.95
32 0.596 30.08 37.95
33 0.623 30.08 37.95
done · converged · 33 iters · reduced χ² 37.95 · Rwp 30.08 % · 0.64 s
refined parameters (5 free):
name parameter start value s.u. change
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.1060 -0.04475 0.00042 57.8% ↑
scale experiment.linked_structures[pbso4].scale 5.55e-4 6.419e-4 0.041e-4 15.7% ↑
a, Å structure.cell.length_a 8.4700 8.479623 0.000051 0.1% ↑
b, Å structure.cell.length_b 5.3900 5.398587 0.000078 0.2% ↑
c, Å structure.cell.length_c 6.9500 6.959133 0.000090 0.1% ↑
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Background¶
The six Chebyshev terms.
In experiments/lab.edi, add () after the values the stage frees:
1 0 140()
2 1 0()The same for every other row (4 more).
edi fit pd-xray-cwl_pbso4-lab --verbosity full
python -m edi fit pd-xray-cwl_pbso4-lab --verbosity full
edi fit: project pd-xray-cwl_pbso4-lab, 5799 pts fitted / 6001 loaded, 11 free
iter time (s) Rwp (%) reduced χ² change
30.08 38.00
1 0.041 29.27 35.97 5.3% ↓
2 0.058 29.27 35.97
3 0.073 29.27 35.97
4 0.097 29.26 35.96
5 0.117 29.26 35.96
6 0.137 29.26 35.96
7 0.157 29.26 35.96
8 0.173 29.26 35.95
9 0.192 29.25 35.92 0.1% ↓
10 0.208 29.19 35.79 0.4% ↓
11 0.222 29.16 35.71 0.2% ↓
12 0.237 29.15 35.69 0.1% ↓
13 0.252 29.15 35.68
14 0.268 29.15 35.68
15 0.284 29.15 35.68
16 0.298 29.15 35.68
17 0.325 29.15 35.68
done · converged · 17 iters · reduced χ² 35.68 · Rwp 29.15 % · 0.34 s
refined parameters (11 free):
name parameter start value s.u. change
coefficient experiment.background[1].coef 140 156.6 1.6 11.9% ↑
coefficient experiment.background[2].coef 0 31.1 2.5
coefficient experiment.background[3].coef 0 2.6 2.3
coefficient experiment.background[4].coef 0 22.6 2.2
coefficient experiment.background[5].coef 0 -15.4 2.0
coefficient experiment.background[6].coef 0 -2.8 2.0
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0447 -0.04031 0.00064 9.9% ↑
scale experiment.linked_structures[pbso4].scale 6.42e-4 6.340e-4 0.042e-4 1.2% ↓
a, Å structure.cell.length_a 8.4796 8.48076 0.00013
b, Å structure.cell.length_b 5.3986 5.398772 0.000080
c, Å structure.cell.length_c 6.9591 6.95971 0.00011
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Peak widths¶
In experiments/lab.edi, add () after the values the stage frees:
_peak.broad_gauss_u 0.02()
_peak.broad_gauss_v -0.02()
_peak.broad_gauss_w 0.008()
_peak.mixing_eta_0 0.5()edi fit pd-xray-cwl_pbso4-lab --verbosity full
python -m edi fit pd-xray-cwl_pbso4-lab --verbosity full
edi fit: project pd-xray-cwl_pbso4-lab, 5799 pts fitted / 6001 loaded, 15 free
iter time (s) Rwp (%) reduced χ² change
29.15 35.71
1 0.043 17.53 12.92 63.8% ↓
2 0.063 14.02 8.26 36.1% ↓
3 0.082 13.51 7.67 7.2% ↓
4 0.104 13.46 7.62 0.7% ↓
5 0.123 13.46 7.62
6 0.143 13.46 7.62
7 0.163 13.46 7.62
8 0.194 13.46 7.62
done · converged · 8 iters · reduced χ² 7.62 · Rwp 13.46 % · 0.22 s
refined parameters (15 free):
name parameter start value s.u. change
coefficient experiment.background[1].coef 156.6 111.67 0.98 28.7% ↓
coefficient experiment.background[2].coef 31.1 30.5 1.4 2.0% ↓
coefficient experiment.background[3].coef 2.6 13.2 1.2 408.6% ↑
coefficient experiment.background[4].coef 22.6 10.2 1.1 55.0% ↓
coefficient experiment.background[5].coef -15.4 -7.18 0.92 53.4% ↑
coefficient experiment.background[6].coef -2.8 -6.72 0.90 140.1% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0403 -0.04573 0.00048 13.5% ↓
scale experiment.linked_structures[pbso4].scale 6.34e-4 8.503e-4 0.026e-4 34.1% ↑
U, deg² experiment.peak.broad_gauss_u 0.02 0.0484 0.0020 141.8% ↑
V, deg² experiment.peak.broad_gauss_v -0.02 -0.0215 0.0020 7.7% ↓
W, deg² experiment.peak.broad_gauss_w 0.008 0.01047 0.00046 30.9% ↑
Eta0 experiment.peak.mixing_eta_0 0.5 0.827 0.011 65.3% ↑
a, Å structure.cell.length_a 8.4808 8.47968 0.00013
b, Å structure.cell.length_b 5.3988 5.398177 0.000084
c, Å structure.cell.length_c 6.9597 6.95956 0.00011
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Peak asymmetry¶
In experiments/lab.edi, add () after the values the stage frees:
_peak.asym_beba_a0 0()
_peak.asym_beba_b0 0()edi fit pd-xray-cwl_pbso4-lab --verbosity full
python -m edi fit pd-xray-cwl_pbso4-lab --verbosity full
edi fit: project pd-xray-cwl_pbso4-lab, 5799 pts fitted / 6001 loaded, 17 free
iter time (s) Rwp (%) reduced χ² change
13.46 7.62
1 0.050 12.84 6.93 9.0% ↓
2 0.071 12.76 6.85 1.3% ↓
3 0.094 12.76 6.84 0.1% ↓
4 0.118 12.76 6.84
5 0.139 12.76 6.84
6 0.158 12.76 6.84
7 0.179 12.76 6.84
8 0.200 12.76 6.84
9 0.237 12.76 6.84
done · converged · 9 iters · reduced χ² 6.84 · Rwp 12.76 % · 0.26 s
refined parameters (17 free):
name parameter start value s.u. change
coefficient experiment.background[1].coef 111.67 112.16 0.77 0.4% ↑
coefficient experiment.background[2].coef 30.5 31.7 1.1 4.0% ↑
coefficient experiment.background[3].coef 13.2 13.9 1.0 5.4% ↑
coefficient experiment.background[4].coef 10.2 11.18 0.97 9.6% ↑
coefficient experiment.background[5].coef -7.18 -6.90 0.87 3.9% ↑
coefficient experiment.background[6].coef -6.72 -6.82 0.85 1.5% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0457 -0.0324 0.0012 29.2% ↑
scale experiment.linked_structures[pbso4].scale 8.50e-4 8.533e-4 0.025e-4 0.4% ↑
A₀ experiment.peak.asym_beba_a0 0 -0.2155 0.0087
B₀ experiment.peak.asym_beba_b0 0 -0.0344 0.0015
U, deg² experiment.peak.broad_gauss_u 0.0484 0.0555 0.0020 14.7% ↑
V, deg² experiment.peak.broad_gauss_v -0.0215 -0.0307 0.0020 43.0% ↓
W, deg² experiment.peak.broad_gauss_w 0.01047 0.01282 0.00046 22.4% ↑
Eta0 experiment.peak.mixing_eta_0 0.827 0.820 0.010 0.8% ↓
a, Å structure.cell.length_a 8.4797 8.48072 0.00014
b, Å structure.cell.length_b 5.3982 5.398856 0.000090
c, Å structure.cell.length_c 6.9596 6.96041 0.00012
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Lead and sulphur positions¶
X-rays see the heavy atoms first, so their coordinates come before the oxygens'.
In structures/pbso4.edi, add () after the values the stage frees:
Pb Pb 0.19() 0.25 0.17() c 4 1 0.5 Biso
S S 0.07() 0.25 0.68() c 4 1 0.5 Bisoedi fit pd-xray-cwl_pbso4-lab --verbosity full
python -m edi fit pd-xray-cwl_pbso4-lab --verbosity full
edi fit: project pd-xray-cwl_pbso4-lab, 5799 pts fitted / 6001 loaded, 21 free
iter time (s) Rwp (%) reduced χ² change
12.76 6.85
1 0.056 11.94 6.00 12.3% ↓
2 0.080 11.93 5.99 0.2% ↓
3 0.105 11.93 5.99
4 0.151 11.93 5.99
done · converged · 4 iters · reduced χ² 5.99 · Rwp 11.93 % · 0.18 s
refined parameters (21 free):
name parameter start value s.u. change
coefficient experiment.background[1].coef 112.16 113.26 0.72 1.0% ↑
coefficient experiment.background[2].coef 31.7 35.9 1.1 13.2% ↑
coefficient experiment.background[3].coef 13.9 16.99 0.95 22.2% ↑
coefficient experiment.background[4].coef 11.18 14.62 0.92 30.7% ↑
coefficient experiment.background[5].coef -6.9 -5.41 0.82 21.6% ↑
coefficient experiment.background[6].coef -6.82 -5.27 0.80 22.7% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0324 -0.0324 0.0011
scale experiment.linked_structures[pbso4].scale 8.53e-4 8.576e-4 0.023e-4 0.5% ↑
A₀ experiment.peak.asym_beba_a0 -0.2155 -0.2056 0.0081 4.6% ↑
B₀ experiment.peak.asym_beba_b0 -0.0344 -0.0328 0.0013 4.7% ↑
U, deg² experiment.peak.broad_gauss_u 0.0555 0.0566 0.0019 1.9% ↑
V, deg² experiment.peak.broad_gauss_v -0.0307 -0.0317 0.0018 3.4% ↓
W, deg² experiment.peak.broad_gauss_w 0.01282 0.01293 0.00044 0.8% ↑
Eta0 experiment.peak.mixing_eta_0 0.82 0.8286 0.0093 1.0% ↑
x structure.atom_sites[Pb].fract_x 0.19000 0.187750 0.000098 1.2% ↓
z structure.atom_sites[Pb].fract_z 0.17000 0.16779 0.00013 1.3% ↓
x structure.atom_sites[S].fract_x 0.07000 0.06528 0.00056 6.7% ↓
z structure.atom_sites[S].fract_z 0.68000 0.68668 0.00075 1.0% ↑
a, Å structure.cell.length_a 8.4807 8.48070 0.00013
b, Å structure.cell.length_b 5.3989 5.398877 0.000084
c, Å structure.cell.length_c 6.9604 6.96043 0.00011
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Oxygen positions¶
In structures/pbso4.edi, add () after the values the stage frees:
O1 O 0.91() 0.25 0.6() c 4 1 0.5 Biso
O2 O 0.19() 0.25 0.54() c 4 1 0.5 BisoThe same for every other row (1 more).
edi fit pd-xray-cwl_pbso4-lab --verbosity full
python -m edi fit pd-xray-cwl_pbso4-lab --verbosity full
edi fit: project pd-xray-cwl_pbso4-lab, 5799 pts fitted / 6001 loaded, 28 free
iter time (s) Rwp (%) reduced χ² change
11.93 6.00
1 0.060 11.83 5.90 1.7% ↓
2 0.096 11.83 5.90 0.1% ↓
3 0.128 11.83 5.90
4 0.159 11.83 5.90
5 0.203 11.83 5.90
done · converged · 5 iters · reduced χ² 5.90 · Rwp 11.83 % · 0.23 s
refined parameters (28 free):
name parameter start value s.u. change
coefficient experiment.background[1].coef 113.26 112.46 0.73 0.7% ↓
coefficient experiment.background[2].coef 35.9 35.5 1.1 1.2% ↓
coefficient experiment.background[3].coef 16.99 16.98 0.95 0.1% ↓
coefficient experiment.background[4].coef 14.62 14.04 0.92 4.0% ↓
coefficient experiment.background[5].coef -5.41 -5.43 0.82 0.4% ↓
coefficient experiment.background[6].coef -5.27 -5.37 0.80 1.9% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0324 -0.0327 0.0011 0.9% ↓
scale experiment.linked_structures[pbso4].scale 8.58e-4 8.600e-4 0.023e-4 0.3% ↑
A₀ experiment.peak.asym_beba_a0 -0.2056 -0.2020 0.0081 1.8% ↑
B₀ experiment.peak.asym_beba_b0 -0.0328 -0.0323 0.0013 1.4% ↑
U, deg² experiment.peak.broad_gauss_u 0.0566 0.0560 0.0019 1.0% ↓
V, deg² experiment.peak.broad_gauss_v -0.0317 -0.0313 0.0018 1.2% ↑
W, deg² experiment.peak.broad_gauss_w 0.01293 0.01288 0.00043 0.4% ↓
Eta0 experiment.peak.mixing_eta_0 0.8286 0.8283 0.0093
x structure.atom_sites[O1].fract_x 0.91000 0.9062 0.0014 0.4% ↓
z structure.atom_sites[O1].fract_z 0.60000 0.5928 0.0016 1.2% ↓
x structure.atom_sites[O2].fract_x 0.19000 0.1821 0.0016 4.1% ↓
z structure.atom_sites[O2].fract_z 0.54000 0.5530 0.0018 2.4% ↑
x structure.atom_sites[O3].fract_x 0.08000 0.07792 0.00092 2.6% ↓
y structure.atom_sites[O3].fract_y 0.03000 0.0240 0.0014 20.1% ↓
z structure.atom_sites[O3].fract_z 0.81000 0.8141 0.0014 0.5% ↑
x structure.atom_sites[Pb].fract_x 0.18775 0.187854 0.000099 0.1% ↑
z structure.atom_sites[Pb].fract_z 0.16779 0.16791 0.00013 0.1% ↑
x structure.atom_sites[S].fract_x 0.06528 0.06391 0.00059 2.1% ↓
z structure.atom_sites[S].fract_z 0.68668 0.68660 0.00076
a, Å structure.cell.length_a 8.4807 8.48066 0.00013
b, Å structure.cell.length_b 5.3989 5.398869 0.000083
c, Å structure.cell.length_c 6.9604 6.96038 0.00011
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Displacements¶
The correlations after this stage show how far the oxygen displacements can be told apart; the case keeps them separate.
In structures/pbso4.edi, add () after the values the stage frees:
Pb Pb 0.187854() 0.25 0.16791() c 4 1 0.5() Biso
S S 0.06391() 0.25 0.68660() c 4 1 0.5() BisoThe same for every other row (3 more).
edi fit pd-xray-cwl_pbso4-lab --verbosity full
python -m edi fit pd-xray-cwl_pbso4-lab --verbosity full
edi fit: project pd-xray-cwl_pbso4-lab, 5799 pts fitted / 6001 loaded, 33 free
iter time (s) Rwp (%) reduced χ² change
11.83 5.90
1 0.062 8.96 3.38 42.6% ↓
2 0.089 8.41 2.98 12.0% ↓
3 0.113 8.40 2.98 0.1% ↓
4 0.133 8.40 2.98
5 0.195 8.40 2.98
done · converged · 5 iters · reduced χ² 2.98 · Rwp 8.40 % · 0.22 s
refined parameters (33 free):
name parameter start value s.u. change
coefficient experiment.background[1].coef 112.46 148.82 0.63 32.3% ↑
coefficient experiment.background[2].coef 35.5 78.71 0.86 121.7% ↑
coefficient experiment.background[3].coef 16.98 12.06 0.67 29.0% ↓
coefficient experiment.background[4].coef 14.04 4.48 0.66 68.1% ↓
coefficient experiment.background[5].coef -5.43 -6.13 0.58 13.0% ↓
coefficient experiment.background[6].coef -5.37 -12.30 0.58 129.0% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset -0.0327 -0.03246 0.00084 0.7% ↑
scale experiment.linked_structures[pbso4].scale 8.60e-4 9.810e-4 0.025e-4 14.1% ↑
A₀ experiment.peak.asym_beba_a0 -0.202 -0.2063 0.0059 2.1% ↓
B₀ experiment.peak.asym_beba_b0 -0.0323 -0.03230 0.00088
U, deg² experiment.peak.broad_gauss_u 0.056 0.02036 0.00088 63.6% ↓
V, deg² experiment.peak.broad_gauss_v -0.0313 -0.0100 0.0011 68.1% ↑
W, deg² experiment.peak.broad_gauss_w 0.01288 0.01222 0.00029 5.1% ↓
Eta0 experiment.peak.mixing_eta_0 0.8283 0.7103 0.0061 14.2% ↓
B iso, Ų structure.atom_sites[O1].adp_iso 0.500 1.04 0.21 107.0% ↑
x structure.atom_sites[O1].fract_x 0.90620 0.90756 0.00098 0.1% ↑
z structure.atom_sites[O1].fract_z 0.59280 0.5948 0.0012 0.3% ↑
B iso, Ų structure.atom_sites[O2].adp_iso 0.500 1.42 0.21 184.1% ↑
x structure.atom_sites[O2].fract_x 0.18210 0.1866 0.0012 2.5% ↑
z structure.atom_sites[O2].fract_z 0.55300 0.5382 0.0015 2.7% ↓
B iso, Ų structure.atom_sites[O3].adp_iso 0.500 1.28 0.14 156.1% ↑
x structure.atom_sites[O3].fract_x 0.07792 0.07822 0.00067 0.4% ↑
y structure.atom_sites[O3].fract_y 0.02400 0.02559 0.00094 6.6% ↑
z structure.atom_sites[O3].fract_z 0.81410 0.81447 0.00099
B iso, Ų structure.atom_sites[Pb].adp_iso 0.500 1.605 0.017 221.1% ↑
x structure.atom_sites[Pb].fract_x 0.18785 0.187933 0.000076
z structure.atom_sites[Pb].fract_z 0.16791 0.16739 0.00012 0.3% ↓
B iso, Ų structure.atom_sites[S].adp_iso 0.500 1.026 0.078 105.2% ↑
x structure.atom_sites[S].fract_x 0.06391 0.06369 0.00044 0.3% ↓
z structure.atom_sites[S].fract_z 0.68660 0.68360 0.00059 0.4% ↓
a, Å structure.cell.length_a 8.4807 8.480763 0.000089
b, Å structure.cell.length_b 5.3989 5.398867 0.000059
c, Å structure.cell.length_c 6.9604 6.960385 0.000076
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Report¶
Write the HTML report of the fitted project and open it in a browser.
The standalone executable has no report; use the Python package.
python -m edi report pd-xray-cwl_pbso4-lab --output pd-xray-cwl_pbso4-lab.html