Co₂SiO₄ on 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
python -m edi download-data pd-neut-cwl_cosio-d20
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
_peak.broad_gauss_u 0.2
_peak.broad_gauss_v -0.5
_peak.broad_gauss_w 0.4
_peak.broad_lorentz_y 0.01
1 8 340
2 9 340The same for every other row (13 more).
In structures/cosio.edi, remove the () from every value; they now read:
_cell.length_a 10.3
_cell.length_b 6
_cell.length_c 4.8
Co1 Co 0 0 0 a 4 1 0.5 Biso
Co2 Co 0.28 0.25 0.98 c 4 1 0.5 BisoThe same for every other row (4 more).
Scale, 2θ zero and cell¶
The scale sets the overall height of the pattern, and the zero shift and the three cell lengths put the peaks where they are measured.
In experiments/d20.edi, add () after the values the stage frees:
_instrument.calib_twotheta_offset 0()
cosio 1() 1.0In structures/cosio.edi, add () after the values the stage frees:
_cell.length_a 10.3()
_cell.length_b 6()
_cell.length_c 4.8()edi fit pd-neut-cwl_cosio-d20 --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20 --verbosity full
edi fit: project pd-neut-cwl_cosio-d20, 1418 pts fitted / 1418 loaded, 5 free
iter time (s) Rwp (%) reduced χ² change
40.51 452.05
1 0.014 32.67 294.01 35.0% ↓
2 0.019 28.53 224.11 23.8% ↓
3 0.026 24.08 159.67 28.8% ↓
4 0.037 20.62 117.12 26.6% ↓
5 0.042 20.11 111.36 4.9% ↓
6 0.047 20.10 111.23 0.1% ↓
7 0.053 20.10 111.22
8 0.061 20.10 111.22
done · converged · 8 iters · reduced χ² 111.22 · Rwp 20.10 % · 0.07 s
refined parameters (5 free):
name parameter start value s.u. change
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.0000 0.2871 0.0086
scale experiment.linked_structures[cosio].scale 1 1.185 0.019 18.5% ↑
a, Å structure.cell.length_a 10.3000 10.30862 0.00098 0.1% ↑
b, Å structure.cell.length_b 6.0000 6.00413 0.00061 0.1% ↑
c, Å structure.cell.length_c 4.8000 4.78646 0.00048 0.3% ↓
- 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 fourteen background points follow the level between them.
In experiments/d20.edi, add () after the values the stage frees:
1 8 340()
2 9 340()The same for every other row (12 more).
edi fit pd-neut-cwl_cosio-d20 --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20 --verbosity full
edi fit: project pd-neut-cwl_cosio-d20, 1418 pts fitted / 1418 loaded, 19 free
iter time (s) Rwp (%) reduced χ² change
20.10 112.33
1 0.020 5.51 8.45 92.5% ↓
2 0.027 5.51 8.45
3 0.038 5.51 8.45
done · converged · 3 iters · reduced χ² 8.45 · Rwp 5.51 % · 0.05 s
refined parameters (19 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 340 432.6 2.7 27.2% ↑
intensity experiment.background[11].intensity 340 418.5 2.6 23.1% ↑
intensity experiment.background[12].intensity 340 364.3 2.5 7.1% ↑
intensity experiment.background[13].intensity 340 293.5 2.3 13.7% ↓
intensity experiment.background[14].intensity 340 232.9 3.1 31.5% ↓
intensity experiment.background[1].intensity 340 609 20 79.2% ↑
intensity experiment.background[2].intensity 340 581 14 70.9% ↑
intensity experiment.background[3].intensity 340 563 13 65.7% ↑
intensity experiment.background[4].intensity 340 540 12 59.0% ↑
intensity experiment.background[5].intensity 340 521.1 8.3 53.3% ↑
intensity experiment.background[6].intensity 340 505.4 4.8 48.7% ↑
intensity experiment.background[7].intensity 340 462.8 4.3 36.1% ↑
intensity experiment.background[8].intensity 340 436.0 3.3 28.2% ↑
intensity experiment.background[9].intensity 340 454.9 2.8 33.8% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2871 0.2868 0.0026 0.1% ↓
scale experiment.linked_structures[cosio].scale 1.185 1.1135 0.0059 6.0% ↓
a, Å structure.cell.length_a 10.3086 10.30903 0.00029
b, Å structure.cell.length_b 6.0041 6.00368 0.00018
c, Å structure.cell.length_c 4.7865 4.78661 0.00014
- 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 profile terms now fit the widths and shapes of the peaks. diffraction-lib's tutorial also fits a peak asymmetry; this case's profile has none.
In experiments/d20.edi, add () after the values the stage frees:
_peak.broad_gauss_u 0.2()
_peak.broad_gauss_v -0.5()
_peak.broad_gauss_w 0.4()
_peak.broad_lorentz_y 0.01()edi fit pd-neut-cwl_cosio-d20 --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20 --verbosity full
edi fit: project pd-neut-cwl_cosio-d20, 1418 pts fitted / 1418 loaded, 23 free
iter time (s) Rwp (%) reduced χ² change
5.51 8.47
1 0.019 4.84 6.54 22.8% ↓
2 0.024 4.80 6.43 1.7% ↓
3 0.028 4.80 6.43 0.1% ↓
4 0.033 4.80 6.43
5 0.043 4.80 6.43
done · converged · 5 iters · reduced χ² 6.43 · Rwp 4.80 % · 0.05 s
refined parameters (23 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 432.6 431.0 2.4 0.4% ↓
intensity experiment.background[11].intensity 418.5 413.7 2.5 1.1% ↓
intensity experiment.background[12].intensity 364.3 358.4 2.3 1.6% ↓
intensity experiment.background[13].intensity 293.5 288.3 2.1 1.8% ↓
intensity experiment.background[14].intensity 232.9 225.0 2.9 3.4% ↓
intensity experiment.background[1].intensity 609 609 18 0.1% ↑
intensity experiment.background[2].intensity 581 581 12
intensity experiment.background[3].intensity 563 563 11 0.1% ↑
intensity experiment.background[4].intensity 540 540 11 0.1% ↑
intensity experiment.background[5].intensity 521.1 521.0 7.2
intensity experiment.background[6].intensity 505.4 505.7 4.2 0.1% ↑
intensity experiment.background[7].intensity 462.8 461.4 3.8 0.3% ↓
intensity experiment.background[8].intensity 436 435.1 2.8 0.2% ↓
intensity experiment.background[9].intensity 454.9 451.6 2.6 0.7% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2868 0.2882 0.0024 0.5% ↑
scale experiment.linked_structures[cosio].scale 1.1135 1.1604 0.0084 4.2% ↑
U, deg² experiment.peak.broad_gauss_u 0.2 0.2478 0.0081 23.9% ↑
V, deg² experiment.peak.broad_gauss_v -0.5 -0.529 0.017 5.8% ↓
W, deg² experiment.peak.broad_gauss_w 0.4 0.372 0.011 6.9% ↓
Y, deg experiment.peak.broad_lorentz_y 0.01 0.0263 0.0049 163.4% ↑
a, Å structure.cell.length_a 10.3090 10.30863 0.00030
b, Å structure.cell.length_b 6.0037 6.00398 0.00019
c, Å structure.cell.length_c 4.7866 4.78673 0.00014
- 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¶
The peak intensities now depend mostly on where the atoms are. Co1 sits on a centre of symmetry and the other sites on the mirror plane, so only their free coordinates are fitted.
In structures/cosio.edi, add () after the values the stage frees:
Co2 Co 0.28() 0.25 0.98() c 4 1 0.5 Biso
Si Si 0.09() 0.25 0.43() c 4 1 0.5 BisoThe same for every other row (3 more).
edi fit pd-neut-cwl_cosio-d20 --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20 --verbosity full
edi fit: project pd-neut-cwl_cosio-d20, 1418 pts fitted / 1418 loaded, 34 free
iter time (s) Rwp (%) reduced χ² change
4.80 6.48
1 0.033 4.15 4.84 25.2% ↓
2 0.046 4.14 4.82 0.5% ↓
3 0.054 4.14 4.82
4 0.070 4.14 4.82
done · converged · 4 iters · reduced χ² 4.82 · Rwp 4.14 % · 0.08 s
refined parameters (34 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 431 432.5 2.1 0.4% ↑
intensity experiment.background[11].intensity 413.7 412.6 2.2 0.3% ↓
intensity experiment.background[12].intensity 358.4 359.8 2.0 0.4% ↑
intensity experiment.background[13].intensity 288.3 290.5 1.9 0.8% ↑
intensity experiment.background[14].intensity 225 236.1 2.8 5.0% ↑
intensity experiment.background[1].intensity 609 609 15 0.1% ↑
intensity experiment.background[2].intensity 581 581 10
intensity experiment.background[3].intensity 563 563.4 9.5 0.1% ↑
intensity experiment.background[4].intensity 540 540.7 9.1 0.1% ↑
intensity experiment.background[5].intensity 521 520.2 6.3 0.2% ↓
intensity experiment.background[6].intensity 505.7 507.6 3.6 0.4% ↑
intensity experiment.background[7].intensity 461.4 464.0 3.3 0.6% ↑
intensity experiment.background[8].intensity 435.1 436.3 2.5 0.3% ↑
intensity experiment.background[9].intensity 451.6 452.3 2.3 0.2% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2882 0.2857 0.0021 0.9% ↓
scale experiment.linked_structures[cosio].scale 1.1604 1.1534 0.0076 0.6% ↓
U, deg² experiment.peak.broad_gauss_u 0.2478 0.2383 0.0069 3.8% ↓
V, deg² experiment.peak.broad_gauss_v -0.529 -0.514 0.015 2.9% ↑
W, deg² experiment.peak.broad_gauss_w 0.372 0.3721 0.0089
Y, deg experiment.peak.broad_lorentz_y 0.0263 0.0184 0.0043 29.9% ↓
x structure.atom_sites[Co2].fract_x 0.28000 0.27799 0.00073 0.7% ↓
z structure.atom_sites[Co2].fract_z 0.98000 0.9851 0.0016 0.5% ↑
x structure.atom_sites[O1].fract_x 0.09000 0.09104 0.00030 1.2% ↑
z structure.atom_sites[O1].fract_z 0.77000 0.77155 0.00067 0.2% ↑
x structure.atom_sites[O2].fract_x 0.45000 0.44818 0.00026 0.4% ↓
z structure.atom_sites[O2].fract_z 0.22000 0.21622 0.00072 1.7% ↓
x structure.atom_sites[O3].fract_x 0.16000 0.16346 0.00023 2.2% ↑
y structure.atom_sites[O3].fract_y 0.03000 0.03157 0.00033 5.2% ↑
z structure.atom_sites[O3].fract_z 0.28000 0.28071 0.00049 0.3% ↑
x structure.atom_sites[Si].fract_x 0.09000 0.09391 0.00042 4.3% ↑
z structure.atom_sites[Si].fract_z 0.43000 0.43089 0.00086 0.2% ↑
a, Å structure.cell.length_a 10.3086 10.30866 0.00026
b, Å structure.cell.length_b 6.0040 6.00382 0.00016
c, Å structure.cell.length_c 4.7867 4.78665 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¶
The displacements change the intensities more at high angle.
In structures/cosio.edi, add () after the values the stage frees:
Co1 Co 0 0 0 a 4 1 0.5() Biso
Co2 Co 0.27799() 0.25 0.9851() c 4 1 0.5() BisoThe same for every other row (4 more).
edi fit pd-neut-cwl_cosio-d20 --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20 --verbosity full
edi fit: project pd-neut-cwl_cosio-d20, 1418 pts fitted / 1418 loaded, 40 free
iter time (s) Rwp (%) reduced χ² change
4.14 4.84
1 0.030 3.99 4.50 7.1% ↓
2 0.041 3.99 4.49 0.1% ↓
3 0.069 3.99 4.49
done · converged · 3 iters · reduced χ² 4.49 · Rwp 3.99 % · 0.09 s
refined parameters (40 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 432.5 430.7 2.0 0.4% ↓
intensity experiment.background[11].intensity 412.6 414.5 2.2 0.5% ↑
intensity experiment.background[12].intensity 359.8 360.4 2.1 0.2% ↑
intensity experiment.background[13].intensity 290.5 291.1 2.0 0.2% ↑
intensity experiment.background[14].intensity 236.1 240.9 3.0 2.0% ↑
intensity experiment.background[1].intensity 609 609 15 0.1% ↑
intensity experiment.background[2].intensity 581 581.2 9.7
intensity experiment.background[3].intensity 563.4 563.4 9.2
intensity experiment.background[4].intensity 540.7 540.7 8.8
intensity experiment.background[5].intensity 520.2 520.2 6.1
intensity experiment.background[6].intensity 507.6 507.7 3.5
intensity experiment.background[7].intensity 464 463.5 3.2 0.1% ↓
intensity experiment.background[8].intensity 436.3 434.8 2.4 0.3% ↓
intensity experiment.background[9].intensity 452.3 451.2 2.3 0.2% ↓
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2857 0.2858 0.0020
scale experiment.linked_structures[cosio].scale 1.1534 1.190 0.011 3.2% ↑
U, deg² experiment.peak.broad_gauss_u 0.2383 0.2425 0.0068 1.8% ↑
V, deg² experiment.peak.broad_gauss_v -0.514 -0.528 0.015 2.7% ↓
W, deg² experiment.peak.broad_gauss_w 0.3721 0.3834 0.0090 3.0% ↑
Y, deg experiment.peak.broad_lorentz_y 0.0184 0.0154 0.0044 16.3% ↓
B iso, Ų structure.atom_sites[Co1].adp_iso 0.500 -0.31 0.14 162.9% ↓
B iso, Ų structure.atom_sites[Co2].adp_iso 0.500 0.75 0.14 49.1% ↑
x structure.atom_sites[Co2].fract_x 0.27799 0.28042 0.00076 0.9% ↑
z structure.atom_sites[Co2].fract_z 0.98510 0.9842 0.0016 0.1% ↓
B iso, Ų structure.atom_sites[O1].adp_iso 0.500 0.598 0.059 19.5% ↑
x structure.atom_sites[O1].fract_x 0.09104 0.09131 0.00030 0.3% ↑
z structure.atom_sites[O1].fract_z 0.77155 0.77144 0.00064
B iso, Ų structure.atom_sites[O2].adp_iso 0.500 0.558 0.058 11.5% ↑
x structure.atom_sites[O2].fract_x 0.44818 0.44824 0.00026
z structure.atom_sites[O2].fract_z 0.21622 0.21634 0.00068 0.1% ↑
B iso, Ų structure.atom_sites[O3].adp_iso 0.500 0.819 0.049 63.9% ↑
x structure.atom_sites[O3].fract_x 0.16346 0.16374 0.00023 0.2% ↑
y structure.atom_sites[O3].fract_y 0.03157 0.03188 0.00034 1.0% ↑
z structure.atom_sites[O3].fract_z 0.28071 0.28004 0.00049 0.2% ↓
B iso, Ų structure.atom_sites[Si].adp_iso 0.500 0.389 0.063 22.2% ↓
x structure.atom_sites[Si].fract_x 0.09391 0.09389 0.00039
z structure.atom_sites[Si].fract_z 0.43089 0.42933 0.00084 0.4% ↓
a, Å structure.cell.length_a 10.3087 10.30872 0.00026
b, Å structure.cell.length_b 6.0038 6.00384 0.00016
c, Å structure.cell.length_c 4.7866 4.78665 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
Constrain the two Co sites¶
The correlations show no strong pair for the two Co sites, yet the fit gives them very different displacements, Co1's even negative, which no atom can have: both are Co and scatter alike, so the pattern cannot tell their thermal motions apart. Give each an alias and constrain Co2's to follow Co1's, starting again from 0.5 Ų, then fit again; the shared displacement is positive and its s.u. smaller than either had alone.
In analysis/analysis.edi, add these rows to its alias and constraint loops:
biso_Co1 cosio.atom_site.Co1.adp_iso
biso_Co2 cosio.atom_site.Co2.adp_isoThe same for every other row (1 more).
In structures/cosio.edi, set the values the stage starts again from:
Co1 Co 0 0 0 a 4 1 0.50() Bisoedi fit pd-neut-cwl_cosio-d20 --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20 --verbosity full
edi fit: project pd-neut-cwl_cosio-d20, 1418 pts fitted / 1418 loaded, 39 free
iter time (s) Rwp (%) reduced χ² change
4.05 4.64
1 0.023 4.02 4.57 1.6% ↓
2 0.031 4.02 4.57
3 0.049 4.02 4.57
done · converged · 3 iters · reduced χ² 4.57 · Rwp 4.02 % · 0.06 s
refined parameters (39 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 430.7 430.7 2.1
intensity experiment.background[11].intensity 414.5 414.5 2.2
intensity experiment.background[12].intensity 360.4 361.7 2.1 0.4% ↑
intensity experiment.background[13].intensity 291.1 291.2 2.0 0.1% ↑
intensity experiment.background[14].intensity 240.9 239.1 3.0 0.7% ↓
intensity experiment.background[1].intensity 609 609 15 0.1% ↑
intensity experiment.background[2].intensity 581.2 581.2 9.8
intensity experiment.background[3].intensity 563.4 563.4 9.3
intensity experiment.background[4].intensity 540.7 540.7 8.8
intensity experiment.background[5].intensity 520.2 520.2 6.1
intensity experiment.background[6].intensity 507.7 507.7 3.5
intensity experiment.background[7].intensity 463.5 463.3 3.2
intensity experiment.background[8].intensity 434.8 434.4 2.4 0.1% ↓
intensity experiment.background[9].intensity 451.2 451.3 2.3
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2858 0.2861 0.0020 0.1% ↑
scale experiment.linked_structures[cosio].scale 1.19 1.195 0.011 0.4% ↑
U, deg² experiment.peak.broad_gauss_u 0.2425 0.2425 0.0068
V, deg² experiment.peak.broad_gauss_v -0.528 -0.529 0.015 0.2% ↓
W, deg² experiment.peak.broad_gauss_w 0.3834 0.3842 0.0090 0.2% ↑
Y, deg experiment.peak.broad_lorentz_y 0.0154 0.0156 0.0044 1.3% ↑
B iso, Ų structure.atom_sites[Co1].adp_iso 0.500 0.277 0.081 44.7% ↓
x structure.atom_sites[Co2].fract_x 0.28042 0.27931 0.00070 0.4% ↓
z structure.atom_sites[Co2].fract_z 0.98420 0.9848 0.0015 0.1% ↑
B iso, Ų structure.atom_sites[O1].adp_iso 0.598 0.648 0.059 8.3% ↑
x structure.atom_sites[O1].fract_x 0.09131 0.09107 0.00030 0.3% ↓
z structure.atom_sites[O1].fract_z 0.77144 0.77137 0.00065
B iso, Ų structure.atom_sites[O2].adp_iso 0.558 0.581 0.059 4.1% ↑
x structure.atom_sites[O2].fract_x 0.44824 0.44824 0.00026
z structure.atom_sites[O2].fract_z 0.21634 0.21660 0.00069 0.1% ↑
B iso, Ų structure.atom_sites[O3].adp_iso 0.819 0.836 0.049 2.1% ↑
x structure.atom_sites[O3].fract_x 0.16374 0.16355 0.00024 0.1% ↓
y structure.atom_sites[O3].fract_y 0.03188 0.03166 0.00033 0.7% ↓
z structure.atom_sites[O3].fract_z 0.28004 0.28003 0.00050
B iso, Ų structure.atom_sites[Si].adp_iso 0.389 0.347 0.063 10.8% ↓
x structure.atom_sites[Si].fract_x 0.09389 0.09379 0.00039 0.1% ↓
z structure.atom_sites[Si].fract_z 0.42933 0.42905 0.00084 0.1% ↓
a, Å structure.cell.length_a 10.3087 10.30879 0.00026
b, Å structure.cell.length_b 6.0038 6.00381 0.00016
c, Å structure.cell.length_c 4.7866 4.78667 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
Oxygen occupancies¶
Last, the oxygen occupancies, which change the intensities as the displacements do.
In structures/cosio.edi, add () after the values the stage frees:
O1 O 0.09107() 0.25 0.77137() c 4 1() 0.648() Biso
O2 O 0.44824() 0.25 0.21660() c 4 1() 0.581() BisoThe same for every other row (1 more).
edi fit pd-neut-cwl_cosio-d20 --verbosity full
python -m edi fit pd-neut-cwl_cosio-d20 --verbosity full
edi fit: project pd-neut-cwl_cosio-d20, 1418 pts fitted / 1418 loaded, 42 free
iter time (s) Rwp (%) reduced χ² change
4.02 4.58
1 0.020 3.98 4.48 2.2% ↓
2 0.028 3.97 4.45 0.5% ↓
3 0.040 3.97 4.45
done · converged · 3 iters · reduced χ² 4.45 · Rwp 3.97 % · 0.05 s
refined parameters (42 free):
name parameter start value s.u. change
intensity experiment.background[10].intensity 430.7 429.4 2.0 0.3% ↓
intensity experiment.background[11].intensity 414.5 414.1 2.2 0.1% ↓
intensity experiment.background[12].intensity 361.7 362.3 2.1 0.2% ↑
intensity experiment.background[13].intensity 291.2 292.9 2.0 0.6% ↑
intensity experiment.background[14].intensity 239.1 241.3 3.0 0.9% ↑
intensity experiment.background[1].intensity 609 609 15 0.1% ↑
intensity experiment.background[2].intensity 581.2 581.2 9.7
intensity experiment.background[3].intensity 563.4 563.4 9.2
intensity experiment.background[4].intensity 540.7 540.7 8.7
intensity experiment.background[5].intensity 520.2 520.1 6.0
intensity experiment.background[6].intensity 507.7 507.8 3.5
intensity experiment.background[7].intensity 463.3 462.8 3.2 0.1% ↓
intensity experiment.background[8].intensity 434.4 431.0 2.5 0.8% ↓
intensity experiment.background[9].intensity 451.3 451.8 2.2 0.1% ↑
2θ offset, deg experiment.instrument.calib_twotheta_offset 0.2861 0.2857 0.0020 0.1% ↓
scale experiment.linked_structures[cosio].scale 1.195 1.328 0.030 11.1% ↑
U, deg² experiment.peak.broad_gauss_u 0.2425 0.2411 0.0067 0.6% ↓
V, deg² experiment.peak.broad_gauss_v -0.529 -0.528 0.015 0.2% ↑
W, deg² experiment.peak.broad_gauss_w 0.3842 0.3859 0.0089 0.4% ↑
Y, deg experiment.peak.broad_lorentz_y 0.0156 0.0143 0.0044 8.6% ↓
B iso, Ų structure.atom_sites[Co1].adp_iso 0.277 0.67 0.11 140.1% ↑
x structure.atom_sites[Co2].fract_x 0.27931 0.27919 0.00072
z structure.atom_sites[Co2].fract_z 0.98480 0.9847 0.0015
B iso, Ų structure.atom_sites[O1].adp_iso 0.648 0.460 0.079 28.9% ↓
x structure.atom_sites[O1].fract_x 0.09107 0.09106 0.00030
z structure.atom_sites[O1].fract_z 0.77137 0.77149 0.00065
occ structure.atom_sites[O1].occupancy 1.0000 0.916 0.014 8.4% ↓
B iso, Ų structure.atom_sites[O2].adp_iso 0.581 0.663 0.081 14.1% ↑
x structure.atom_sites[O2].fract_x 0.44824 0.44815 0.00026
z structure.atom_sites[O2].fract_z 0.21660 0.21687 0.00068 0.1% ↑
occ structure.atom_sites[O2].occupancy 1.0000 0.959 0.014 4.1% ↓
B iso, Ų structure.atom_sites[O3].adp_iso 0.836 0.846 0.062 1.2% ↑
x structure.atom_sites[O3].fract_x 0.16355 0.16357 0.00023
y structure.atom_sites[O3].fract_y 0.03166 0.03154 0.00033 0.4% ↓
z structure.atom_sites[O3].fract_z 0.28003 0.28012 0.00049
occ structure.atom_sites[O3].occupancy 1.0000 0.954 0.012 4.6% ↓
B iso, Ų structure.atom_sites[Si].adp_iso 0.347 0.667 0.089 92.2% ↑
x structure.atom_sites[Si].fract_x 0.09379 0.09395 0.00039 0.2% ↑
z structure.atom_sites[Si].fract_z 0.42905 0.42943 0.00082 0.1% ↑
a, Å structure.cell.length_a 10.3088 10.30873 0.00026
b, Å structure.cell.length_b 6.0038 6.00379 0.00015
c, Å structure.cell.length_c 4.7867 4.78665 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
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 --output pd-neut-cwl_cosio-d20.html