Magnetic structure fit: Co₂SiO₄ at 2.3 K, D20¶
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-neut-cwl_cosio-d20_2k
python -m edi download-data pd-neut-cwl_cosio-d20_2k
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/d20.edi, remove the () from every value; they now read:
_instrument.calib_twotheta_offset 0.29433
_peak.broad_gauss_u 0.273527
_peak.broad_gauss_v -0.589718
_peak.broad_gauss_w 0.413007
_peak.broad_lorentz_y 0.017548
_peak.asym_fcj_1 0
1 6 603.5
2 6.5 585The same for every other row (15 more).
In structures/cosio.edi, remove the () from every value; they now read:
_cell.length_a 10.3081
_cell.length_b 6.00219
_cell.length_c 4.78739
Co2 Co 0.2809 0.25 0.9836 c 4 1 0.269 Biso
Si Si 0.0933 0.25 0.4278 c 4 1 0.466 BisoThe same for every other row (6 more).
Scale, 2θ zero and cell¶
In experiments/d20.edi, add () after the values the stage frees:
_instrument.calib_twotheta_offset 0.29433()
cosio 1.81723() 1.0In structures/cosio.edi, add () after the values the stage frees:
_cell.length_a 10.3081()
_cell.length_b 6.00219()
_cell.length_c 4.78739()edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
edi fit: project pd-neut-cwl_cosio-d20_2k, 1438 pts fitted / 1506 loaded, 5 free
iter time (s) Rwp (%) reduced χ² change
14.28 56.28
1 0.020 14.03 54.28 3.6% ↓
2 0.035 14.03 54.28
done · converged · 2 iters · reduced χ² 54.28 · Rwp 14.03 % · 0.04 s
refined parameters (5 free):
name parameter start value s.u. change
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2943 0.2906 0.0064 1.3% ↓
scale experiment.linked_structures[cosio].scale 1.8172 1.959 0.021 7.8% ↑
a, Å structure.cell.length_a 10.3081 10.30705 0.00082
b, Å structure.cell.length_b 6.0022 6.00164 0.00049
c, Å structure.cell.length_c 4.7874 4.78692 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
Background¶
With the peaks in place, the sixteen background points follow the level between them.
In experiments/d20.edi, add () after the values the stage frees:
1 6 603.5()
2 6.5 585()The same for every other row (14 more).
edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
edi fit: project pd-neut-cwl_cosio-d20_2k, 1438 pts fitted / 1506 loaded, 21 free
iter time (s) Rwp (%) reduced χ² change
14.03 54.89
1 0.024 13.20 48.60 11.5% ↓
2 0.041 13.20 48.60
done · converged · 2 iters · reduced χ² 48.60 · Rwp 13.20 % · 0.05 s
refined parameters (21 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 373.16 379.7 7.5 1.7% ↑
intensity experiment.background[11].intensity 406.37 419.7 6.5 3.3% ↑
intensity experiment.background[12].intensity 408.51 413.6 6.2 1.2% ↑
intensity experiment.background[13].intensity 396 395.4 6.2 0.1% ↓
intensity experiment.background[14].intensity 345.92 342.2 5.9 1.1% ↓
intensity experiment.background[15].intensity 279.04 275.8 5.4 1.2% ↓
intensity experiment.background[16].intensity 230.7 224.0 7.4 2.9% ↓
intensity experiment.background[1].intensity 603.5 614 74 1.7% ↑
intensity experiment.background[2].intensity 585 593 46 1.4% ↑
intensity experiment.background[3].intensity 568.5 534 40 6.0% ↓
intensity experiment.background[4].intensity 528.8 643 19 21.7% ↑
intensity experiment.background[5].intensity 418.9 529 18 26.2% ↑
intensity experiment.background[6].intensity 420.2 405 37 3.7% ↓
intensity experiment.background[7].intensity 416.5 418 25 0.5% ↑
intensity experiment.background[8].intensity 416.05 423 11 1.6% ↑
intensity experiment.background[9].intensity 394.77 457 11 15.6% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2906 0.2904 0.0061 0.1% ↓
scale experiment.linked_structures[cosio].scale 1.959 1.948 0.023 0.6% ↓
a, Å structure.cell.length_a 10.3071 10.30707 0.00078
b, Å structure.cell.length_b 6.0016 6.00159 0.00046
c, Å structure.cell.length_c 4.7869 4.78692 0.00036
- 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/d20.edi, add () after the values the stage frees:
_peak.broad_gauss_u 0.273527()
_peak.broad_gauss_v -0.589718()
_peak.broad_gauss_w 0.413007()
_peak.broad_lorentz_y 0.017548()edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
edi fit: project pd-neut-cwl_cosio-d20_2k, 1438 pts fitted / 1506 loaded, 25 free
iter time (s) Rwp (%) reduced χ² change
13.20 48.74
1 0.023 13.13 48.24 1.0% ↓
2 0.031 13.13 48.23
3 0.048 13.13 48.23
done · converged · 3 iters · reduced χ² 48.23 · Rwp 13.13 % · 0.06 s
refined parameters (25 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 379.7 379.7 7.4
intensity experiment.background[11].intensity 419.7 419.8 7.0
intensity experiment.background[12].intensity 413.6 412.7 6.3 0.2% ↓
intensity experiment.background[13].intensity 395.4 392.3 6.7 0.8% ↓
intensity experiment.background[14].intensity 342.2 340.2 6.1 0.6% ↓
intensity experiment.background[15].intensity 275.8 275.3 5.5 0.2% ↓
intensity experiment.background[16].intensity 224 222.6 7.8 0.6% ↓
intensity experiment.background[1].intensity 614 614 74
intensity experiment.background[2].intensity 593 593 45
intensity experiment.background[3].intensity 534 534 40
intensity experiment.background[4].intensity 643 643 19 0.1% ↑
intensity experiment.background[5].intensity 529 529 18
intensity experiment.background[6].intensity 405 404 37 0.1% ↓
intensity experiment.background[7].intensity 418 418 25 0.1% ↑
intensity experiment.background[8].intensity 423 423 11
intensity experiment.background[9].intensity 457 457 11
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2904 0.2908 0.0059 0.1% ↑
scale experiment.linked_structures[cosio].scale 1.948 1.970 0.036 1.1% ↑
U, deg² experiment.peak.broad_gauss_u 0.27353 0.216 0.020 20.9% ↓
V, deg² experiment.peak.broad_gauss_v -0.58972 -0.443 0.041 24.9% ↑
W, deg² experiment.peak.broad_gauss_w 0.41301 0.323 0.024 21.8% ↓
Y, deg experiment.peak.broad_lorentz_y 0.017548 0.031 0.013 75.9% ↑
a, Å structure.cell.length_a 10.3071 10.30697 0.00078
b, Å structure.cell.length_b 6.0016 6.00166 0.00047
c, Å structure.cell.length_c 4.7869 4.78694 0.00037
- 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¶
The low-angle peaks lean towards low angle. One FCJ term is freed; the other follows it by the project's constraint.
In experiments/d20.edi, add () after the values the stage frees:
_peak.asym_fcj_1 0()edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
edi fit: project pd-neut-cwl_cosio-d20_2k, 1438 pts fitted / 1506 loaded, 26 free
iter time (s) Rwp (%) reduced χ² change
13.13 48.26
1 0.070 13.13 48.26
2 0.083 13.13 48.26
3 0.091 13.13 48.26
4 0.100 13.13 48.26
5 0.108 13.13 48.26
6 0.117 13.13 48.26
7 0.127 13.13 48.26
8 0.148 13.13 48.26
9 0.158 13.13 48.25
10 0.168 13.13 48.25
11 0.176 13.13 48.25
12 0.185 13.13 48.25
13 0.203 13.13 48.25
done · converged · 13 iters · reduced χ² 48.25 · Rwp 13.13 % · 0.21 s
refined parameters (26 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 379.7 379.7 7.4
intensity experiment.background[11].intensity 419.8 419.8 7.0
intensity experiment.background[12].intensity 412.7 412.7 6.3
intensity experiment.background[13].intensity 392.3 392.3 6.7
intensity experiment.background[14].intensity 340.2 340.2 6.1
intensity experiment.background[15].intensity 275.3 275.3 5.5
intensity experiment.background[16].intensity 222.6 222.6 7.8
intensity experiment.background[1].intensity 614 614 74
intensity experiment.background[2].intensity 593 593 45
intensity experiment.background[3].intensity 534 534 40
intensity experiment.background[4].intensity 643 643 19
intensity experiment.background[5].intensity 529 529 18 0.1% ↑
intensity experiment.background[6].intensity 404 404 37 0.1% ↑
intensity experiment.background[7].intensity 418 418 25 0.1% ↑
intensity experiment.background[8].intensity 423 423 11
intensity experiment.background[9].intensity 457 457 11
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2908 0.296 0.016 1.6% ↑
scale experiment.linked_structures[cosio].scale 1.97 1.970 0.036
S/L experiment.peak.asym_fcj_1 0 0.014 0.021
U, deg² experiment.peak.broad_gauss_u 0.216 0.216 0.020 0.2% ↑
V, deg² experiment.peak.broad_gauss_v -0.443 -0.443 0.041
W, deg² experiment.peak.broad_gauss_w 0.323 0.323 0.024
Y, deg experiment.peak.broad_lorentz_y 0.031 0.031 0.013 0.4% ↓
a, Å structure.cell.length_a 10.3070 10.3074 0.0014
b, Å structure.cell.length_b 6.0017 6.00188 0.00080
c, Å structure.cell.length_c 4.7869 4.78712 0.00065
- 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¶
Co1 sits on a centre of symmetry and the other sites on the mirror plane, so only their free coordinates are fitted. The displacements stay at their room-temperature values.
In structures/cosio.edi, add () after the values the stage frees:
Co2 Co 0.2809() 0.25 0.9836() c 4 1 0.269 Biso
Si Si 0.0933() 0.25 0.4278() c 4 1 0.466 BisoThe same for every other row (3 more).
edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
edi fit: project pd-neut-cwl_cosio-d20_2k, 1438 pts fitted / 1506 loaded, 37 free
iter time (s) Rwp (%) reduced χ² change
13.13 48.63
1 0.032 13.06 48.16 1.0% ↓
2 0.042 13.06 48.15
3 0.068 13.06 48.14
4 0.086 13.06 48.14
5 0.104 13.06 48.14
6 0.118 13.06 48.14
7 0.148 13.06 48.14
done · converged · 7 iters · reduced χ² 48.14 · Rwp 13.06 % · 0.16 s
refined parameters (37 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 379.7 379.9 7.5
intensity experiment.background[11].intensity 419.8 419.2 7.1 0.1% ↓
intensity experiment.background[12].intensity 412.7 412.1 6.4 0.2% ↓
intensity experiment.background[13].intensity 392.3 391.7 6.8 0.2% ↓
intensity experiment.background[14].intensity 340.2 339.4 6.3 0.2% ↓
intensity experiment.background[15].intensity 275.3 275.0 5.8 0.1% ↓
intensity experiment.background[16].intensity 222.6 224.6 8.6 0.9% ↑
intensity experiment.background[1].intensity 614 614 74
intensity experiment.background[2].intensity 593 593 45
intensity experiment.background[3].intensity 534 534 40
intensity experiment.background[4].intensity 643 643 19
intensity experiment.background[5].intensity 529 529 18
intensity experiment.background[6].intensity 404 404 37 0.1% ↑
intensity experiment.background[7].intensity 418 419 25 0.2% ↑
intensity experiment.background[8].intensity 423 422 11 0.3% ↓
intensity experiment.background[9].intensity 457 458 11 0.2% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2960 0.296 0.016
scale experiment.linked_structures[cosio].scale 1.97 1.980 0.037 0.5% ↑
S/L experiment.peak.asym_fcj_1 0.014 0.014 0.020 0.2% ↓
U, deg² experiment.peak.broad_gauss_u 0.216 0.216 0.021
V, deg² experiment.peak.broad_gauss_v -0.443 -0.440 0.042 0.7% ↑
W, deg² experiment.peak.broad_gauss_w 0.323 0.321 0.025 0.6% ↓
Y, deg experiment.peak.broad_lorentz_y 0.031 0.031 0.013 0.2% ↓
x structure.atom_sites[Co2].fract_x 0.28090 0.2788 0.0020 0.8% ↓
z structure.atom_sites[Co2].fract_z 0.98360 0.9785 0.0044 0.5% ↓
x structure.atom_sites[O1].fract_x 0.08960 0.08834 0.00085 1.4% ↓
z structure.atom_sites[O1].fract_z 0.77300 0.7775 0.0020 0.6% ↑
x structure.atom_sites[O2].fract_x 0.44780 0.44805 0.00075 0.1% ↑
z structure.atom_sites[O2].fract_z 0.21790 0.2190 0.0020 0.5% ↑
x structure.atom_sites[O3].fract_x 0.16390 0.16278 0.00065 0.7% ↓
y structure.atom_sites[O3].fract_y 0.03210 0.03133 0.00099 2.4% ↓
z structure.atom_sites[O3].fract_z 0.28050 0.2810 0.0015 0.2% ↑
x structure.atom_sites[Si].fract_x 0.09330 0.0917 0.0012 1.8% ↓
z structure.atom_sites[Si].fract_z 0.42780 0.4279 0.0024
a, Å structure.cell.length_a 10.3074 10.3074 0.0014
b, Å structure.cell.length_b 6.0019 6.00187 0.00081
c, Å structure.cell.length_c 4.7871 4.78716 0.00066
- 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
Magnetic moments¶
With the nuclear peaks fitted, the moments fit the magnetic peaks. The magnetic space group lets Co1 point in any direction and Co2 only along b.
In structures/cosio.edi, add () after the values the stage frees:
Co1 0() 1() 0() Mx,My,Mz
Co2 0 1() 0 0,My,0edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
edi fit: project pd-neut-cwl_cosio-d20_2k, 1438 pts fitted / 1506 loaded, 41 free
iter time (s) Rwp (%) reduced χ² change
13.06 48.28
1 0.042 10.59 31.77 34.2% ↓
2 0.053 7.03 14.00 55.9% ↓
3 0.065 6.73 12.82 8.4% ↓
4 0.077 6.04 10.32 19.5% ↓
5 0.088 5.57 8.79 14.8% ↓
6 0.102 5.43 8.35 5.0% ↓
7 0.113 5.04 7.19 13.9% ↓
8 0.123 4.89 6.78 5.7% ↓
9 0.144 4.88 6.75 0.5% ↓
10 0.154 4.88 6.75
11 0.186 4.87 6.72 0.3% ↓
12 0.208 4.87 6.72 0.1% ↓
13 0.221 4.87 6.72
14 0.238 4.87 6.72
15 0.255 4.87 6.72
16 0.268 4.87 6.72
17 0.284 4.87 6.72
18 0.298 4.87 6.72
19 0.312 4.87 6.72
20 0.329 4.87 6.72
21 0.349 4.87 6.72
22 0.364 4.87 6.71
23 0.380 4.87 6.71
24 0.396 4.87 6.71
25 0.410 4.87 6.71
26 0.429 4.87 6.71
27 0.446 4.87 6.71
28 0.460 4.87 6.71
29 0.476 4.87 6.71
30 0.491 4.87 6.71
31 0.504 4.87 6.71
32 0.521 4.87 6.71
33 0.538 4.87 6.71
34 0.552 4.87 6.71
35 0.569 4.87 6.71
36 0.583 4.87 6.71
37 0.599 4.87 6.71
38 0.612 4.87 6.71
39 0.629 4.87 6.71
40 0.647 4.87 6.71
41 0.675 4.87 6.71
42 0.693 4.87 6.71
43 0.711 4.87 6.71
44 0.724 4.87 6.71
45 0.752 4.87 6.71
done · converged · 45 iters · reduced χ² 6.71 · Rwp 4.87 % · 0.77 s
refined parameters (41 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 379.9 370.2 2.9 2.5% ↓
intensity experiment.background[11].intensity 419.2 408.1 2.7 2.7% ↓
intensity experiment.background[12].intensity 412.1 407.7 2.4 1.1% ↓
intensity experiment.background[13].intensity 391.7 398.8 2.6 1.8% ↑
intensity experiment.background[14].intensity 339.4 345.2 2.4 1.7% ↑
intensity experiment.background[15].intensity 275 279.1 2.2 1.5% ↑
intensity experiment.background[16].intensity 224.6 236.7 3.2 5.4% ↑
intensity experiment.background[1].intensity 614 620 28 0.9% ↑
intensity experiment.background[2].intensity 593 584 17 1.6% ↓
intensity experiment.background[3].intensity 534 567 15 6.2% ↑
intensity experiment.background[4].intensity 643 528.6 8.4 17.8% ↓
intensity experiment.background[5].intensity 529 424.8 7.0 19.7% ↓
intensity experiment.background[6].intensity 404 425 14 5.3% ↑
intensity experiment.background[7].intensity 419 420.4 9.2 0.3% ↑
intensity experiment.background[8].intensity 422 410.6 4.2 2.7% ↓
intensity experiment.background[9].intensity 458 380.0 4.1 17.0% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2960 0.3910 0.0031 32.1% ↑
scale experiment.linked_structures[cosio].scale 1.98 1.783 0.014 9.9% ↓
S/L experiment.peak.asym_fcj_1 0.014 0.06255 0.00090 346.8% ↑
U, deg² experiment.peak.broad_gauss_u 0.216 0.2023 0.0076 6.3% ↓
V, deg² experiment.peak.broad_gauss_v -0.44 -0.403 0.016 8.4% ↑
W, deg² experiment.peak.broad_gauss_w 0.321 0.3041 0.0090 5.3% ↓
Y, deg experiment.peak.broad_lorentz_y 0.031 0.0117 0.0047 62.2% ↓
Mx, μB structure.atom_site_moment[Co1].crystalaxis_x 0.0000 0.991 0.041
My, μB structure.atom_site_moment[Co1].crystalaxis_y 1.0000 3.086 0.025 208.6% ↑
Mz, μB structure.atom_site_moment[Co1].crystalaxis_z 0.0000 0.03 0.95
My, μB structure.atom_site_moment[Co2].crystalaxis_y 1.0000 2.746 0.038 174.6% ↑
x structure.atom_sites[Co2].fract_x 0.27880 0.27857 0.00064 0.1% ↓
z structure.atom_sites[Co2].fract_z 0.97850 0.9824 0.0018 0.4% ↑
x structure.atom_sites[O1].fract_x 0.08834 0.08983 0.00036 1.7% ↑
z structure.atom_sites[O1].fract_z 0.77750 0.77202 0.00080 0.7% ↓
x structure.atom_sites[O2].fract_x 0.44805 0.44810 0.00031
z structure.atom_sites[O2].fract_z 0.21900 0.21550 0.00083 1.6% ↓
x structure.atom_sites[O3].fract_x 0.16278 0.16361 0.00027 0.5% ↑
y structure.atom_sites[O3].fract_y 0.03133 0.03190 0.00040 1.8% ↑
z structure.atom_sites[O3].fract_z 0.28100 0.27979 0.00060 0.4% ↓
x structure.atom_sites[Si].fract_x 0.09170 0.09411 0.00047 2.6% ↑
z structure.atom_sites[Si].fract_z 0.42790 0.42846 0.00098 0.1% ↑
a, Å structure.cell.length_a 10.3074 10.31519 0.00035 0.1% ↑
b, Å structure.cell.length_b 6.0019 6.00633 0.00021 0.1% ↑
c, Å structure.cell.length_c 4.7872 4.79084 0.00017 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
Magnetic form factor¶
Last, the j2 term of the Co²⁺ form factor, which changes how the magnetic intensities fall with angle. It moves together with the moments, so it comes after them.
In structures/cosio.edi, add () after the values the stage frees:
Co Co2+ dipole 0()edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20_2k --verbosity full
edi fit: project pd-neut-cwl_cosio-d20_2k, 1438 pts fitted / 1506 loaded, 42 free
iter time (s) Rwp (%) reduced χ² change
4.87 6.72
1 0.032 4.79 6.50 3.2% ↓
2 0.045 4.70 6.26 3.7% ↓
3 0.072 4.70 6.26
4 0.086 4.70 6.26 0.1% ↓
5 0.109 4.70 6.25 0.1% ↓
6 0.125 4.70 6.25
7 0.139 4.70 6.25
8 0.157 4.70 6.25
9 0.170 4.70 6.25
10 0.187 4.70 6.25
11 0.201 4.70 6.25
12 0.215 4.70 6.25
13 0.232 4.70 6.25
14 0.245 4.70 6.25
15 0.273 4.70 6.25
done · converged · 15 iters · reduced χ² 6.25 · Rwp 4.70 % · 0.31 s
refined parameters (42 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 370.2 371.2 2.8 0.3% ↑
intensity experiment.background[11].intensity 408.1 405.4 2.6 0.7% ↓
intensity experiment.background[12].intensity 407.7 403.1 2.4 1.1% ↓
intensity experiment.background[13].intensity 398.8 396.0 2.5 0.7% ↓
intensity experiment.background[14].intensity 345.2 342.0 2.3 0.9% ↓
intensity experiment.background[15].intensity 279.1 277.6 2.1 0.5% ↓
intensity experiment.background[16].intensity 236.7 231.7 3.1 2.1% ↓
intensity experiment.background[1].intensity 620 619 27 0.1% ↓
intensity experiment.background[2].intensity 584 584 17
intensity experiment.background[3].intensity 567 565 15 0.4% ↓
intensity experiment.background[4].intensity 528.6 535.5 7.9 1.3% ↑
intensity experiment.background[5].intensity 424.8 425.0 6.8
intensity experiment.background[6].intensity 425 425 14 0.1% ↑
intensity experiment.background[7].intensity 420.4 420.1 8.9 0.1% ↓
intensity experiment.background[8].intensity 410.6 411.1 4.0 0.1% ↑
intensity experiment.background[9].intensity 380 382.9 4.0 0.8% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.3910 0.3854 0.0030 1.4% ↓
scale experiment.linked_structures[cosio].scale 1.783 1.761 0.013 1.2% ↓
S/L experiment.peak.asym_fcj_1 0.06255 0.06111 0.00088 2.3% ↓
U, deg² experiment.peak.broad_gauss_u 0.2023 0.2012 0.0073 0.5% ↓
V, deg² experiment.peak.broad_gauss_v -0.403 -0.406 0.015 0.7% ↓
W, deg² experiment.peak.broad_gauss_w 0.3041 0.3062 0.0087 0.7% ↑
Y, deg experiment.peak.broad_lorentz_y 0.0117 0.0154 0.0045 31.7% ↑
Mx, μB structure.atom_site_moment[Co1].crystalaxis_x 0.9910 1.011 0.039 2.0% ↑
My, μB structure.atom_site_moment[Co1].crystalaxis_y 3.0860 3.019 0.024 2.2% ↓
Mz, μB structure.atom_site_moment[Co1].crystalaxis_z 0.0300 0.04 0.75 18.4% ↑
My, μB structure.atom_site_moment[Co2].crystalaxis_y 2.7460 2.616 0.038 4.7% ↓
x structure.atom_sites[Co2].fract_x 0.27857 0.27719 0.00060 0.5% ↓
z structure.atom_sites[Co2].fract_z 0.98240 0.9829 0.0017 0.1% ↑
x structure.atom_sites[O1].fract_x 0.08983 0.09047 0.00036 0.7% ↑
z structure.atom_sites[O1].fract_z 0.77202 0.77144 0.00079 0.1% ↓
x structure.atom_sites[O2].fract_x 0.44810 0.44830 0.00031
z structure.atom_sites[O2].fract_z 0.21550 0.21500 0.00082 0.2% ↓
x structure.atom_sites[O3].fract_x 0.16361 0.16342 0.00027 0.1% ↓
y structure.atom_sites[O3].fract_y 0.03190 0.03174 0.00039 0.5% ↓
z structure.atom_sites[O3].fract_z 0.27979 0.27947 0.00060 0.1% ↓
x structure.atom_sites[Si].fract_x 0.09411 0.09445 0.00046 0.4% ↑
z structure.atom_sites[Si].fract_z 0.42846 0.42907 0.00097 0.1% ↑
a, Å structure.cell.length_a 10.3152 10.31471 0.00034
b, Å structure.cell.length_b 6.0063 6.00591 0.00021
c, Å structure.cell.length_c 4.7908 4.79065 0.00016
C₂ structure.magnetic_form_factor[Co].j2_coefficient 0.0000 0.589 0.055
- 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-neut-cwl_cosio-d20_2k --output pd-neut-cwl_cosio-d20_2k.html