Rietveld fit: high-entropy perovskite, P02.1¶
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_lam7o3-p021
python -m edi download-data pd-xray-cwl_lam7o3-p021
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/p021.edi, remove the () from every value; they now read:
_instrument.calib_twotheta_offset 0
_peak.broad_gauss_u 0.04
_peak.broad_gauss_v -0.01
_peak.broad_gauss_w 0.001
_peak.broad_lorentz_x 0.1
2.0 2.0033379 300
2.3 2.297792 300The same for every other row (19 more).
In structures/lam7o3.edi, remove the () from every value; they now read:
_cell.length_a 5.5
_cell.length_b 7.7
_cell.length_c 5.5
La La 0.48 0.25 0 c 4 1 0.5 Biso
Ti Ti 0 0 0 a 4 0.14286 0.5 BisoThe same for every other row (2 more).
Scale, 2θ zero and cell¶
The scale, the zero shift and the cell put the peaks in place and at the right height.
In experiments/p021.edi, add () after the values the stage frees:
_instrument.calib_twotheta_offset 0()
lam7o3 0.000005() 1.0In structures/lam7o3.edi, add () after the values the stage frees:
_cell.length_a 5.5()
_cell.length_b 7.7()
_cell.length_c 5.5()edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
python -m edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
edi fit: project pd-xray-cwl_lam7o3-p021, 1236 pts fitted / 1459 loaded, 5 free
iter time (s) Rwp (%) reduced χ² change
60.60 246.85
1 0.017 42.69 122.50 50.4% ↓
2 0.024 38.20 98.09 19.9% ↓
3 0.031 35.23 83.41 15.0% ↓
4 0.037 34.19 78.58 5.8% ↓
5 0.044 33.91 77.27 1.7% ↓
6 0.052 33.81 76.83 0.6% ↓
7 0.059 33.76 76.62 0.3% ↓
8 0.065 33.73 76.49 0.2% ↓
9 0.072 33.72 76.41 0.1% ↓
10 0.079 33.70 76.35 0.1% ↓
11 0.085 33.69 76.31 0.1% ↓
12 0.092 33.69 76.29
13 0.099 33.68 76.27
14 0.105 33.68 76.26
15 0.112 33.68 76.25
16 0.118 33.68 76.25
17 0.125 33.68 76.24
18 0.132 33.68 76.24
19 0.143 33.68 76.24
done · converged · 19 iters · reduced χ² 76.24 · Rwp 33.68 % · 0.15 s
refined parameters (5 free):
name parameter start value s.u. change
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0000 0.00178 0.00092
scale experiment.linked_structures[lam7o3].scale 5.00e-6 3.596e-6 0.068e-6 28.1% ↓
a, Å structure.cell.length_a 5.5000 5.4992 0.0011
b, Å structure.cell.length_b 7.7000 7.7336 0.0017 0.4% ↑
c, Å structure.cell.length_c 5.5000 5.4620 0.0011 0.7% ↓
- 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¶
In experiments/p021.edi, add () after the values the stage frees:
2.0 2.0033379 300()
2.3 2.297792 300()The same for every other row (18 more).
edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
python -m edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
edi fit: project pd-xray-cwl_lam7o3-p021, 1236 pts fitted / 1459 loaded, 25 free
iter time (s) Rwp (%) reduced χ² change
33.68 77.50
1 0.026 10.57 7.63 90.2% ↓
2 0.033 10.54 7.58 0.6% ↓
3 0.040 10.53 7.58 0.1% ↓
4 0.047 10.53 7.58
5 0.054 10.53 7.58
6 0.061 10.53 7.57
7 0.069 10.53 7.57
8 0.075 10.53 7.57
9 0.082 10.53 7.57
10 0.089 10.53 7.57
11 0.095 10.52 7.57
12 0.104 10.52 7.57
13 0.112 10.52 7.57
14 0.157 10.52 7.57
done · converged · 14 iters · reduced χ² 7.57 · Rwp 10.52 % · 0.17 s
refined parameters (25 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 300 467.2 7.4 55.7% ↑
intensity experiment.background[11].intensity 300 360.3 6.6 20.1% ↑
intensity experiment.background[12].intensity 300 353.7 5.7 17.9% ↑
intensity experiment.background[14.7].intensity 300 298.1 6.5 0.6% ↓
intensity experiment.background[15.0].intensity 300 272 16 9.4% ↓
intensity experiment.background[2.0].intensity 300 582 24 94.0% ↑
intensity experiment.background[2.3].intensity 300 687 18 128.8% ↑
intensity experiment.background[2.7].intensity 300 949 21 216.3% ↑
intensity experiment.background[2.9].intensity 300 986 31 228.7% ↑
intensity experiment.background[3.0].intensity 300 1.010e3 0.034e3 236.5% ↑
intensity experiment.background[3.1].intensity 300 906 19 201.9% ↑
intensity experiment.background[3.7].intensity 300 609 14 102.9% ↑
intensity experiment.background[4.1].intensity 300 547 18 82.4% ↑
intensity experiment.background[4.3].intensity 300 690 32 130.1% ↑
intensity experiment.background[4.4].intensity 300 703 31 134.3% ↑
intensity experiment.background[4.5].intensity 300 486 18 61.9% ↑
intensity experiment.background[4.9].intensity 300 465 15 55.1% ↑
intensity experiment.background[5.1].intensity 300 445.9 7.9 48.6% ↑
intensity experiment.background[7].intensity 300 439.1 7.3 46.4% ↑
intensity experiment.background[8].intensity 300 448.3 7.6 49.4% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0018 0.00134 0.00033 25.0% ↓
scale experiment.linked_structures[lam7o3].scale 3.60e-6 3.238e-6 0.023e-6 10.0% ↓
a, Å structure.cell.length_a 5.4992 5.49643 0.00039 0.1% ↓
b, Å structure.cell.length_b 7.7336 7.73507 0.00058
c, Å structure.cell.length_c 5.4620 5.46172 0.00038
- 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¶
The Gaussian widths and the Lorentzian X.
In experiments/p021.edi, add () after the values the stage frees:
_peak.broad_gauss_u 0.04()
_peak.broad_gauss_v -0.01()
_peak.broad_gauss_w 0.001()
_peak.broad_lorentz_x 0.1()edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
python -m edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
edi fit: project pd-xray-cwl_lam7o3-p021, 1236 pts fitted / 1459 loaded, 29 free
iter time (s) Rwp (%) reduced χ² change
10.52 7.59
1 0.023 7.07 3.43 54.9% ↓
2 0.032 6.29 2.71 20.8% ↓
3 0.040 6.04 2.50 7.8% ↓
4 0.050 5.89 2.38 5.0% ↓
5 0.058 5.77 2.29 3.9% ↓
6 0.076 5.74 2.26 1.1% ↓
7 0.112 5.57 2.13 5.9% ↓
8 0.123 5.40 2.00 6.0% ↓
9 0.149 5.20 1.85 7.3% ↓
10 0.159 3.76 0.97 47.8% ↓
11 0.169 3.60 0.89 8.2% ↓
12 0.179 3.57 0.87 1.9% ↓
13 0.189 3.56 0.87 0.3% ↓
14 0.199 3.56 0.87 0.1% ↓
15 0.208 3.56 0.87 0.1% ↓
16 0.215 3.55 0.87 0.4% ↓
17 0.222 3.54 0.86 1.0% ↓
18 0.230 3.49 0.84 2.3% ↓
19 0.238 3.43 0.81 3.6% ↓
20 0.246 3.36 0.77 4.2% ↓
21 0.254 3.24 0.72 6.8% ↓
22 0.262 3.04 0.63 12.2% ↓
23 0.270 2.85 0.56 12.1% ↓
24 0.278 2.80 0.54 3.6% ↓
25 0.286 2.79 0.53 0.2% ↓
26 0.299 2.79 0.53
done · converged · 26 iters · reduced χ² 0.53 · Rwp 2.79 % · 0.31 s
refined parameters (29 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 467.2 446.8 2.1 4.4% ↓
intensity experiment.background[11].intensity 360.3 350.9 1.8 2.6% ↓
intensity experiment.background[12].intensity 353.7 341.6 1.6 3.4% ↓
intensity experiment.background[14.7].intensity 298.1 290.3 1.8 2.6% ↓
intensity experiment.background[15.0].intensity 272 264.6 4.2 2.7% ↓
intensity experiment.background[2.0].intensity 582 581.8 6.2
intensity experiment.background[2.3].intensity 687 686.7 4.7
intensity experiment.background[2.7].intensity 949 947.5 5.6 0.2% ↓
intensity experiment.background[2.9].intensity 986 992.4 8.2 0.7% ↑
intensity experiment.background[3.0].intensity 1.01e3 967.9 9.0 4.2% ↓
intensity experiment.background[3.1].intensity 906 888.5 5.0 1.9% ↓
intensity experiment.background[3.7].intensity 609 607.7 3.7 0.2% ↓
intensity experiment.background[4.1].intensity 547 551.3 4.6 0.8% ↑
intensity experiment.background[4.3].intensity 690 520.0 9.7 24.6% ↓
intensity experiment.background[4.4].intensity 703 511.9 9.6 27.2% ↓
intensity experiment.background[4.5].intensity 486 500.8 4.6 3.0% ↑
intensity experiment.background[4.9].intensity 465 455.1 4.0 2.1% ↓
intensity experiment.background[5.1].intensity 445.9 432.4 2.2 3.0% ↓
intensity experiment.background[7].intensity 439.1 414.6 2.1 5.6% ↓
intensity experiment.background[8].intensity 448.3 442.6 2.1 1.3% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0013 -6.7e-4 1.1e-4 149.9% ↓
scale experiment.linked_structures[lam7o3].scale 3.24e-6 3.6035e-6 0.0094e-6 11.3% ↑
U, deg² experiment.peak.broad_gauss_u 0.04 0.067 0.014 67.4% ↑
V, deg² experiment.peak.broad_gauss_v -0.01 -0.0098 0.0018 1.8% ↑
W, deg² experiment.peak.broad_gauss_w 0.001 0.001259 0.000049 25.9% ↑
X, deg experiment.peak.broad_lorentz_x 0.1 0.1736 0.0039 73.6% ↑
a, Å structure.cell.length_a 5.4964 5.46218 0.00019 0.6% ↓
b, Å structure.cell.length_b 7.7351 7.73307 0.00028
c, Å structure.cell.length_c 5.4617 5.49044 0.00018 0.5% ↑
- 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
Background from the fitted model¶
With a fitted peak model, estimate the background again with the calculated peaks subtracted, which follows the low-angle background better, then free the new points and fit again.
In experiments/p021.edi, set:
_background_estimate.mode manual
_background_estimate.n_points 20
_background_estimate.use_model subtractedi fit pd-xray-cwl_lam7o3-p021 --verbosity full
python -m edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
edi fit: project pd-xray-cwl_lam7o3-p021, 1236 pts fitted / 1459 loaded, 29 free
iter time (s) Rwp (%) reduced χ² change
2.79 0.53
1 0.036 2.79 0.53
done · converged · 1 iters · reduced χ² 0.53 · Rwp 2.79 % · 0.05 s
refined parameters (29 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 446.8 446.8 2.1
intensity experiment.background[11].intensity 350.9 350.9 1.8
intensity experiment.background[12].intensity 341.6 341.6 1.6
intensity experiment.background[14.7].intensity 290.3 290.3 1.8
intensity experiment.background[15.0].intensity 264.6 264.5 4.2
intensity experiment.background[2.0].intensity 581.8 581.8 6.2
intensity experiment.background[2.3].intensity 686.7 686.7 4.7
intensity experiment.background[2.7].intensity 947.5 947.5 5.6
intensity experiment.background[2.9].intensity 992.4 992.4 8.2
intensity experiment.background[3.0].intensity 967.9 967.9 9.0
intensity experiment.background[3.1].intensity 888.5 888.5 5.0
intensity experiment.background[3.7].intensity 607.7 607.7 3.7
intensity experiment.background[4.1].intensity 551.3 551.3 4.6
intensity experiment.background[4.3].intensity 520 519.9 9.7
intensity experiment.background[4.4].intensity 511.9 511.8 9.6
intensity experiment.background[4.5].intensity 500.8 500.8 4.6
intensity experiment.background[4.9].intensity 455.1 455.1 4.0
intensity experiment.background[5.1].intensity 432.4 432.4 2.2
intensity experiment.background[7].intensity 414.6 414.6 2.1
intensity experiment.background[8].intensity 442.6 442.6 2.1
2θ offset, deg experiment.instrument.calib_twotheta_offset -6.70e-4 -6.7e-4 1.1e-4 0.2% ↑
scale experiment.linked_structures[lam7o3].scale 3.60e-6 3.6036e-6 0.0094e-6
U, deg² experiment.peak.broad_gauss_u 0.067 0.067 0.014
V, deg² experiment.peak.broad_gauss_v -0.0098 -0.0098 0.0018 0.3% ↓
W, deg² experiment.peak.broad_gauss_w 0.001259 0.001259 0.000049
X, deg experiment.peak.broad_lorentz_x 0.1736 0.1737 0.0039
a, Å structure.cell.length_a 5.4622 5.46218 0.00019
b, Å structure.cell.length_b 7.7331 7.73307 0.00028
c, Å structure.cell.length_c 5.4904 5.49044 0.00018
- 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
Atom positions¶
In structures/lam7o3.edi, add () after the values the stage frees:
La La 0.48() 0.25 0() c 4 1 0.5 Biso
O1 O 0.51() 0.25 0.57() c 4 1 0.5 BisoThe same for every other row (1 more).
edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
python -m edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
edi fit: project pd-xray-cwl_lam7o3-p021, 1236 pts fitted / 1459 loaded, 36 free
iter time (s) Rwp (%) reduced χ² change
2.79 0.54
1 0.024 1.90 0.25 54.0% ↓
2 0.034 1.87 0.24 3.1% ↓
3 0.042 1.87 0.24
4 0.051 1.86 0.24 0.1% ↓
5 0.059 1.86 0.24 0.2% ↓
6 0.068 1.86 0.24 0.5% ↓
7 0.076 1.85 0.24 1.2% ↓
8 0.086 1.83 0.23 2.4% ↓
9 0.095 1.80 0.22 2.8% ↓
10 0.103 1.79 0.22 1.7% ↓
11 0.111 1.78 0.22 0.7% ↓
12 0.119 1.78 0.22 0.2% ↓
13 0.128 1.78 0.22
14 0.138 1.78 0.22
15 0.153 1.78 0.22
done · converged · 15 iters · reduced χ² 0.22 · Rwp 1.78 % · 0.16 s
refined parameters (36 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 446.8 442.1 1.4 1.1% ↓
intensity experiment.background[11].intensity 350.9 346.0 1.2 1.4% ↓
intensity experiment.background[12].intensity 341.6 338.23 0.98 1.0% ↓
intensity experiment.background[14.7].intensity 290.3 287.1 1.2 1.1% ↓
intensity experiment.background[15.0].intensity 264.5 262.3 2.7 0.8% ↓
intensity experiment.background[2.0].intensity 581.8 581.5 4.0 0.1% ↓
intensity experiment.background[2.3].intensity 686.7 687.3 3.0 0.1% ↑
intensity experiment.background[2.7].intensity 947.5 944.1 3.7 0.4% ↓
intensity experiment.background[2.9].intensity 992.4 993.9 5.3 0.1% ↑
intensity experiment.background[3.0].intensity 967.9 965.6 5.7 0.2% ↓
intensity experiment.background[3.1].intensity 888.5 882.5 3.2 0.7% ↓
intensity experiment.background[3.7].intensity 607.7 606.0 2.4 0.3% ↓
intensity experiment.background[4.1].intensity 551.3 552.7 3.0 0.3% ↑
intensity experiment.background[4.3].intensity 519.9 512.4 6.2 1.4% ↓
intensity experiment.background[4.4].intensity 511.8 510.9 6.2 0.2% ↓
intensity experiment.background[4.5].intensity 500.8 488.9 3.1 2.4% ↓
intensity experiment.background[4.9].intensity 455.1 454.8 2.6 0.1% ↓
intensity experiment.background[5.1].intensity 432.4 428.5 1.4 0.9% ↓
intensity experiment.background[7].intensity 414.6 409.0 1.4 1.3% ↓
intensity experiment.background[8].intensity 442.6 438.8 1.4 0.9% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset -6.70e-4 -6.54e-4 0.68e-4 2.4% ↑
scale experiment.linked_structures[lam7o3].scale 3.60e-6 3.6699e-6 0.0064e-6 1.8% ↑
U, deg² experiment.peak.broad_gauss_u 0.067 0.0603 0.0086 9.9% ↓
V, deg² experiment.peak.broad_gauss_v -0.0098 -0.0087 0.0012 11.6% ↑
W, deg² experiment.peak.broad_gauss_w 0.001259 0.001237 0.000032 1.8% ↓
X, deg experiment.peak.broad_lorentz_x 0.1737 0.1720 0.0025 1.0% ↓
x structure.atom_sites[La].fract_x 0.48000 0.476610 0.000085 0.7% ↓
z structure.atom_sites[La].fract_z 0.00000 0.00569 0.00023
x structure.atom_sites[O1].fract_x 0.51000 0.5077 0.0011 0.4% ↓
z structure.atom_sites[O1].fract_z 0.57000 0.5670 0.0018 0.5% ↓
x structure.atom_sites[O2].fract_x 0.22000 0.2228 0.0016 1.3% ↑
y structure.atom_sites[O2].fract_y 0.03000 0.0334 0.0011 11.5% ↑
z structure.atom_sites[O2].fract_z 0.27000 0.2780 0.0015 3.0% ↑
a, Å structure.cell.length_a 5.4622 5.46221 0.00012
b, Å structure.cell.length_b 7.7331 7.73308 0.00018
c, Å structure.cell.length_c 5.4904 5.49028 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
Displacements¶
La's, the mixed site's (through Ti) and O1's; O2's follows O1's.
In structures/lam7o3.edi, add () after the values the stage frees:
La La 0.476610() 0.25 0.00569() c 4 1 0.5() Biso
Ti Ti 0 0 0 a 4 0.14286 0.5() BisoThe same for every other row (1 more).
edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
python -m edi fit pd-xray-cwl_lam7o3-p021 --verbosity full
edi fit: project pd-xray-cwl_lam7o3-p021, 1236 pts fitted / 1459 loaded, 39 free
iter time (s) Rwp (%) reduced χ² change
1.78 0.22
1 0.025 1.70 0.20 8.0% ↓
2 0.034 1.69 0.20 2.2% ↓
3 0.044 1.68 0.20 0.4% ↓
4 0.053 1.68 0.19 0.3% ↓
5 0.062 1.68 0.19 0.2% ↓
6 0.072 1.68 0.19 0.2% ↓
7 0.081 1.67 0.19 0.5% ↓
8 0.090 1.66 0.19 1.0% ↓
9 0.100 1.65 0.19 1.3% ↓
10 0.109 1.65 0.19 0.8% ↓
11 0.118 1.64 0.19 0.2% ↓
12 0.128 1.64 0.19
13 0.137 1.64 0.19
14 0.147 1.64 0.19
15 0.163 1.64 0.19
done · converged · 15 iters · reduced χ² 0.19 · Rwp 1.64 % · 0.17 s
refined parameters (39 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 442.1 446.5 1.3 1.0% ↑
intensity experiment.background[11].intensity 346 349.0 1.2 0.9% ↑
intensity experiment.background[12].intensity 338.23 342.72 0.99 1.3% ↑
intensity experiment.background[14.7].intensity 287.1 291.4 1.2 1.5% ↑
intensity experiment.background[15.0].intensity 262.3 262.6 2.5 0.1% ↑
intensity experiment.background[2.0].intensity 581.5 581.6 3.7
intensity experiment.background[2.3].intensity 687.3 687.1 2.8
intensity experiment.background[2.7].intensity 944.1 945.5 3.4 0.1% ↑
intensity experiment.background[2.9].intensity 993.9 993.4 4.9 0.1% ↓
intensity experiment.background[3.0].intensity 965.6 966.7 5.3 0.1% ↑
intensity experiment.background[3.1].intensity 882.5 883.3 3.0 0.1% ↑
intensity experiment.background[3.7].intensity 606 606.0 2.2
intensity experiment.background[4.1].intensity 552.7 553.2 2.7 0.1% ↑
intensity experiment.background[4.3].intensity 512.4 516.5 5.8 0.8% ↑
intensity experiment.background[4.4].intensity 510.9 514.4 5.8 0.7% ↑
intensity experiment.background[4.5].intensity 488.9 490.3 2.8 0.3% ↑
intensity experiment.background[4.9].intensity 454.8 454.9 2.4
intensity experiment.background[5.1].intensity 428.5 429.2 1.3 0.2% ↑
intensity experiment.background[7].intensity 409 411.6 1.3 0.6% ↑
intensity experiment.background[8].intensity 438.8 439.7 1.3 0.2% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset -6.54e-4 -6.96e-4 0.63e-4 6.4% ↓
scale experiment.linked_structures[lam7o3].scale 3.67e-6 3.6857e-6 0.0070e-6 0.4% ↑
U, deg² experiment.peak.broad_gauss_u 0.0603 0.0483 0.0081 19.9% ↓
V, deg² experiment.peak.broad_gauss_v -0.0087 -0.0073 0.0011 15.9% ↑
W, deg² experiment.peak.broad_gauss_w 0.001237 0.001216 0.000029 1.7% ↓
X, deg experiment.peak.broad_lorentz_x 0.172 0.1667 0.0024 3.1% ↓
B iso, Ų structure.atom_sites[La].adp_iso 0.500 0.606 0.010 21.1% ↑
x structure.atom_sites[La].fract_x 0.47661 0.476785 0.000084
z structure.atom_sites[La].fract_z 0.00569 0.00428 0.00031 24.9% ↓
B iso, Ų structure.atom_sites[O1].adp_iso 0.500 0.312 0.068 37.7% ↓
x structure.atom_sites[O1].fract_x 0.50770 0.5078 0.0011
z structure.atom_sites[O1].fract_z 0.56700 0.5692 0.0017 0.4% ↑
x structure.atom_sites[O2].fract_x 0.22280 0.2240 0.0015 0.5% ↑
y structure.atom_sites[O2].fract_y 0.03340 0.03515 0.00094 5.2% ↑
z structure.atom_sites[O2].fract_z 0.27800 0.2765 0.0014 0.5% ↓
B iso, Ų structure.atom_sites[Ti].adp_iso 0.500 0.389 0.014 22.3% ↓
a, Å structure.cell.length_a 5.4622 5.46218 0.00011
b, Å structure.cell.length_b 7.7331 7.73302 0.00017
c, Å structure.cell.length_c 5.4903 5.49022 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
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_lam7o3-p021 --output pd-xray-cwl_lam7o3-p021.html