Single-crystal fit: Co₂SiO₄ at three temperatures, HEiDi¶
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 sc-neut-cwl_cosio-heidi
python -m edi download-data sc-neut-cwl_cosio-heidi
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/heidi_2k5.edi, remove the () from every value; they now read:
_extinction.coefficient_11 0
_extinction.coefficient_22 0
_extinction.coefficient_33 0
_extinction.coefficient_12 0
_extinction.coefficient_13 0
_extinction.coefficient_23 0
cosio_2k5 10In experiments/heidi_300k.edi, remove the () from every value; they now read:
_extinction.coefficient_11 0
_extinction.coefficient_22 0
_extinction.coefficient_33 0
_extinction.coefficient_12 0
_extinction.coefficient_13 0
_extinction.coefficient_23 0
cosio_300k 10In experiments/heidi_55k.edi, remove the () from every value; they now read:
_extinction.coefficient_11 0
_extinction.coefficient_22 0
_extinction.coefficient_33 0
_extinction.coefficient_12 0
_extinction.coefficient_13 0
_extinction.coefficient_23 0
cosio_55k 10In structures/cosio_2k5.edi, remove the () from every value; they now read:
Co2 Co 0.27597 0.25 0.99115 c 4 1 0.003 Uani
Si Si 0.09479 0.25 0.42838 c 4 1 0.003 UaniThe same for every other row (11 more).
In structures/cosio_300k.edi, remove the () from every value; they now read:
Co2 Co 0.27645 0.25 0.99143 c 4 1 0.003 Uani
Si Si 0.09491 0.25 0.42821 c 4 1 0.003 UaniThe same for every other row (9 more).
In structures/cosio_55k.edi, remove the () from every value; they now read:
Co2 Co 0.27603 0.25 0.99136 c 4 1 0.003 Uani
Si Si 0.09489 0.25 0.42824 c 4 1 0.003 UaniThe same for every other row (9 more).
300 K: scale¶
The scale brings the calculated intensities to the measured ones.
In experiments/heidi_300k.edi, add () after the values the stage frees:
cosio_300k 10()edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 1 free
iter time (s) wR(F²) (%) reduced χ² change
33.39 14.24
1 0.002 15.51 3.07 78.4% ↓
2 0.005 15.51 3.07
done · converged · 2 iters · reduced χ² 3.07 · wR(F²) 15.51 % · 0.01 s
per-bank wR(F²) (%): heidi_300k 15.51
refined parameters (1 free):
name parameter start value s.u. change
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 10 14.272 0.056 42.7% ↑
- 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
300 K: coordinates¶
In structures/cosio_300k.edi, add () after the values the stage frees:
Co2 Co 0.27645() 0.25 0.99143() c 4 1 0.003 Uani
Si Si 0.09491() 0.25 0.42821() c 4 1 0.003 UaniThe same for every other row (3 more).
edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 12 free
iter time (s) wR(F²) (%) reduced χ² change
15.51 3.10
1 0.004 15.34 3.03 2.2% ↓
2 0.007 15.34 3.03
3 0.010 15.34 3.03
done · converged · 3 iters · reduced χ² 3.03 · wR(F²) 15.34 % · 0.01 s
per-bank wR(F²) (%): heidi_300k 15.34
refined parameters (12 free):
name parameter start value s.u. change
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 14.272 14.286 0.056 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27645 0.27632 0.00022
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99143 0.99115 0.00044
x structures[cosio_300k].atom_sites[O1].fract_x 0.09205 0.092304 0.000099 0.3% ↑
z structures[cosio_300k].atom_sites[O1].fract_z 0.76712 0.76634 0.00019 0.1% ↓
x structures[cosio_300k].atom_sites[O2].fract_x 0.44872 0.448706 0.000090
z structures[cosio_300k].atom_sites[O2].fract_z 0.21560 0.21574 0.00021 0.1% ↑
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164352 0.000066 0.1% ↑
y structures[cosio_300k].atom_sites[O3].fract_y 0.03363 0.03353 0.00011 0.3% ↓
z structures[cosio_300k].atom_sites[O3].fract_z 0.28171 0.28151 0.00012 0.1% ↓
x structures[cosio_300k].atom_sites[Si].fract_x 0.09491 0.09502 0.00014 0.1% ↑
z structures[cosio_300k].atom_sites[Si].fract_z 0.42821 0.42807 0.00025
- 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
300 K: displacements¶
In structures/cosio_300k.edi, add () after the values the stage frees:
Co1 0.003() 0.003() 0.003() 0() 0() 0()
Co2 0.003() 0.003() 0.003() 0 0() 0The same for every other row (4 more).
edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 40 free
iter time (s) wR(F²) (%) reduced χ² change
15.34 3.08
1 0.011 7.73 0.78 74.6% ↓
2 0.019 7.67 0.77 1.7% ↓
3 0.029 7.67 0.77
done · converged · 3 iters · reduced χ² 0.77 · wR(F²) 7.67 % · 0.04 s
per-bank wR(F²) (%): heidi_300k 7.67
refined parameters (40 free):
name parameter start value s.u. change
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 14.286 16.950 0.064 18.6% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00300 0.00585 0.00031 95.1% ↑
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 0.00000 -0.00107 0.00025
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 0.00000 -3e-5 22e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00300 0.00352 0.00027 17.2% ↑
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 0.00000 -5.4e-4 2.3e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00300 0.00365 0.00023 21.7% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00300 0.00350 0.00028 16.5% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 0.00000 4.0e-4 2.4e-4
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00300 0.00473 0.00027 57.6% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00300 0.00483 0.00026 61.0% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00300 0.00570 0.00015 89.9% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 0.00000 -5.6e-5 9.9e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00300 0.00523 0.00013 74.5% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00300 0.00254 0.00011 15.4% ↓
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00300 0.00348 0.00013 15.9% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 0.00000 7e-5 11e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00300 0.00575 0.00014 91.6% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00300 0.00456 0.00012 52.0% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00300 0.006419 0.000098 114.0% ↑
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00000 0.001877 0.000081
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 0.00000 2.49e-4 0.87e-4
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00300 0.004698 0.000089 56.6% ↑
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 0.00000 -3.78e-4 0.70e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00300 0.004751 0.000073 58.4% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00300 0.00316 0.00018 5.5% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 0.00000 1.9e-4 1.3e-4
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00300 0.00339 0.00017 12.9% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00300 0.00229 0.00015 23.7% ↓
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27632 0.27662 0.00012 0.1% ↑
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99115 0.99137 0.00024
x structures[cosio_300k].atom_sites[O1].fract_x 0.09230 0.092105 0.000056 0.2% ↓
z structures[cosio_300k].atom_sites[O1].fract_z 0.76634 0.767044 0.000093 0.1% ↑
x structures[cosio_300k].atom_sites[O2].fract_x 0.44871 0.448703 0.000047
z structures[cosio_300k].atom_sites[O2].fract_z 0.21574 0.21542 0.00011 0.1% ↓
x structures[cosio_300k].atom_sites[O3].fract_x 0.16435 0.164197 0.000037 0.1% ↓
y structures[cosio_300k].atom_sites[O3].fract_y 0.03353 0.033688 0.000058 0.5% ↑
z structures[cosio_300k].atom_sites[O3].fract_z 0.28151 0.281782 0.000067 0.1% ↑
x structures[cosio_300k].atom_sites[Si].fract_x 0.09502 0.094855 0.000069 0.2% ↓
z structures[cosio_300k].atom_sites[Si].fract_z 0.42807 0.42811 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
300 K: extinction¶
Larson's anisotropic extinction, its six coefficients starting at zero.
In experiments/heidi_300k.edi, add () after the values the stage frees:
_extinction.coefficient_11 0()
_extinction.coefficient_22 0()
_extinction.coefficient_33 0()
_extinction.coefficient_12 0()
_extinction.coefficient_13 0()
_extinction.coefficient_23 0()edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
7.67 0.77
1 0.012 6.25 0.51 33.6% ↓
2 0.023 6.16 0.50 2.9% ↓
3 0.033 6.15 0.50
4 0.044 6.15 0.50
done · converged · 4 iters · reduced χ² 0.50 · wR(F²) 6.15 % · 0.06 s
per-bank wR(F²) (%): heidi_300k 6.15
refined parameters (46 free):
name parameter start value s.u. change
x11 experiments[heidi_300k].extinction.coefficient_11 0 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 0 -0.076 0.037
x13 experiments[heidi_300k].extinction.coefficient_13 0 -0.100 0.053
x22 experiments[heidi_300k].extinction.coefficient_22 0 0.283 0.016
x23 experiments[heidi_300k].extinction.coefficient_23 0 0.14 0.12
x33 experiments[heidi_300k].extinction.coefficient_33 0 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 16.95 18.744 0.089 10.6% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00585 0.00671 0.00025 14.6% ↑
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -0.00107 -9.0e-4 2.0e-4 16.2% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 -3.00e-5 8e-5 18e-5 371.7% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00352 0.00412 0.00022 17.1% ↑
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.40e-4 -5.1e-4 1.9e-4 5.0% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00365 0.00410 0.00019 12.4% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00350 0.00447 0.00024 27.7% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 4.00e-4 2.9e-4 2.0e-4 26.7% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00473 0.00539 0.00022 14.0% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00483 0.00524 0.00021 8.5% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00570 0.00639 0.00012 12.0% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 -5.60e-5 3.8e-5 8.0e-5 168.7% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00523 0.00586 0.00011 12.0% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00254 0.003074 0.000087 21.0% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00348 0.00413 0.00011 18.7% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 7.00e-5 2.5e-5 8.6e-5 64.3% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00575 0.00642 0.00011 11.7% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00456 0.004944 0.000092 8.4% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00642 0.007137 0.000084 11.2% ↑
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00188 0.001897 0.000066 1.1% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.49e-4 2.39e-4 0.69e-4 4.0% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00470 0.005365 0.000077 14.2% ↑
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.78e-4 -3.57e-4 0.56e-4 5.6% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00475 0.005205 0.000062 9.5% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00316 0.00386 0.00015 22.1% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.90e-4 1.8e-4 1.1e-4 3.3% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00339 0.00396 0.00014 16.7% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00229 0.00278 0.00012 21.5% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27662 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99137 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09211 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76704 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44870 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21542 0.215555 0.000085 0.1% ↑
x structures[cosio_300k].atom_sites[O3].fract_x 0.16420 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03369 0.033602 0.000047 0.3% ↓
z structures[cosio_300k].atom_sites[O3].fract_z 0.28178 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09485 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42811 0.428146 0.000093
- 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
55 K: scale¶
The 300 K parameters stay free, so the 300 K experiment is fitted again from where it ended.
In experiments/heidi_55k.edi, add () after the values the stage frees:
cosio_55k 10()edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.15 0.50
1 0.014 6.15 0.50
edi fit: project sc-neut-cwl_cosio-heidi, 1465 pts fitted / 1465 loaded, 1 free
iter time (s) wR(F²) (%) reduced χ² change
36.94 70.00
1 0.003 8.90 4.07 94.2% ↓
2 0.005 8.90 4.07
3 0.007 8.90 4.07
done · converged · 4 iters · reduced χ² 2.22 · wR(F²) 8.39 % · 0.04 s
per-bank wR(F²) (%): heidi_300k 6.15 heidi_55k 8.90
refined parameters (47 free):
name parameter start value s.u. change
x11 experiments[heidi_300k].extinction.coefficient_11 0.117 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 -0.076 -0.076 0.037 0.2% ↓
x13 experiments[heidi_300k].extinction.coefficient_13 -0.1 -0.100 0.053 0.1% ↓
x22 experiments[heidi_300k].extinction.coefficient_22 0.283 0.283 0.016 0.1% ↓
x23 experiments[heidi_300k].extinction.coefficient_23 0.14 0.14 0.12 2.0% ↑
x33 experiments[heidi_300k].extinction.coefficient_33 1.156 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 18.744 18.744 0.089
scale experiments[heidi_55k].linked_structures[cosio_55k].scale 10 15.624 0.037 56.2% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00671 0.00671 0.00025 0.1% ↓
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -9.00e-4 -9.0e-4 2.0e-4 0.4% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 8.00e-5 8e-5 18e-5 1.8% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00412 0.00412 0.00022
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.10e-4 -5.1e-4 1.9e-4 0.6% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00410 0.00410 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00447 0.00447 0.00024
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 2.90e-4 2.9e-4 2.0e-4 1.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00539 0.00539 0.00022
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00524 0.00524 0.00021
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00639 0.00639 0.00012 0.1% ↓
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 3.80e-5 3.9e-5 8.0e-5 1.4% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00586 0.00586 0.00011
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00307 0.003074 0.000087
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00413 0.00413 0.00011
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 2.50e-5 2.5e-5 8.6e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00642 0.00642 0.00011 0.1% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00494 0.004944 0.000092
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00714 0.007137 0.000084
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00190 0.001897 0.000066
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.39e-4 2.39e-4 0.69e-4 0.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00536 0.005365 0.000077
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.57e-4 -3.57e-4 0.56e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00521 0.005205 0.000062
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00386 0.00386 0.00015
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.80e-4 1.8e-4 1.1e-4 2.0% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00396 0.00396 0.00014 0.1% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00278 0.00278 0.00012 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27656 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99133 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09206 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76709 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44869 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21555 0.215555 0.000085
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03360 0.033602 0.000047
z structures[cosio_300k].atom_sites[O3].fract_z 0.28170 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09488 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42815 0.428146 0.000093
- 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
55 K: coordinates¶
In structures/cosio_55k.edi, add () after the values the stage frees:
Co2 Co 0.27603() 0.25 0.99136() c 4 1 0.003 Uani
Si Si 0.09489() 0.25 0.42824() c 4 1 0.003 UaniThe same for every other row (3 more).
edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.15 0.50
1 0.011 6.15 0.50
edi fit: project sc-neut-cwl_cosio-heidi, 1465 pts fitted / 1465 loaded, 12 free
iter time (s) wR(F²) (%) reduced χ² change
8.90 4.10
1 0.004 8.78 3.99 2.7% ↓
2 0.007 8.78 3.99
3 0.011 8.78 3.99
done · converged · 4 iters · reduced χ² 2.17 · wR(F²) 8.29 % · 0.04 s
per-bank wR(F²) (%): heidi_300k 6.15 heidi_55k 8.78
refined parameters (58 free):
name parameter start value s.u. change
x11 experiments[heidi_300k].extinction.coefficient_11 0.117 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 -0.076 -0.076 0.037 0.2% ↓
x13 experiments[heidi_300k].extinction.coefficient_13 -0.1 -0.100 0.053 0.1% ↓
x22 experiments[heidi_300k].extinction.coefficient_22 0.283 0.283 0.016 0.1% ↓
x23 experiments[heidi_300k].extinction.coefficient_23 0.14 0.14 0.12 2.0% ↑
x33 experiments[heidi_300k].extinction.coefficient_33 1.156 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 18.744 18.744 0.089
scale experiments[heidi_55k].linked_structures[cosio_55k].scale 15.624 15.642 0.037 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00671 0.00671 0.00025 0.1% ↓
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -9.00e-4 -9.0e-4 2.0e-4 0.4% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 8.00e-5 8e-5 18e-5 1.8% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00412 0.00412 0.00022
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.10e-4 -5.1e-4 1.9e-4 0.6% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00410 0.00410 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00447 0.00447 0.00024
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 2.90e-4 2.9e-4 2.0e-4 1.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00539 0.00539 0.00022
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00524 0.00524 0.00021
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00639 0.00639 0.00012 0.1% ↓
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 3.90e-5 3.9e-5 8.0e-5 1.1% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00586 0.00586 0.00011
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00307 0.003074 0.000087
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00413 0.00413 0.00011
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 2.50e-5 2.5e-5 8.6e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00642 0.00642 0.00011 0.1% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00494 0.004944 0.000092
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00714 0.007137 0.000084
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00190 0.001897 0.000066
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.39e-4 2.39e-4 0.69e-4 0.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00536 0.005365 0.000077
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.57e-4 -3.57e-4 0.56e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00521 0.005205 0.000062
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00386 0.00386 0.00015
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.80e-4 1.8e-4 1.1e-4 2.0% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00396 0.00396 0.00014 0.1% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00278 0.00278 0.00012 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27656 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99133 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09206 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76709 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44869 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21555 0.215555 0.000085
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03360 0.033602 0.000047
z structures[cosio_300k].atom_sites[O3].fract_z 0.28170 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09488 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42815 0.428146 0.000093
x structures[cosio_55k].atom_sites[Co2].fract_x 0.27603 0.27595 0.00014
z structures[cosio_55k].atom_sites[Co2].fract_z 0.99136 0.99150 0.00032
x structures[cosio_55k].atom_sites[O1].fract_x 0.09184 0.092037 0.000058 0.2% ↑
z structures[cosio_55k].atom_sites[O1].fract_z 0.76739 0.76709 0.00013
x structures[cosio_55k].atom_sites[O2].fract_x 0.44849 0.448504 0.000054
z structures[cosio_55k].atom_sites[O2].fract_z 0.21578 0.21541 0.00014 0.2% ↓
x structures[cosio_55k].atom_sites[O3].fract_x 0.16428 0.164375 0.000037 0.1% ↑
y structures[cosio_55k].atom_sites[O3].fract_y 0.03324 0.033210 0.000084 0.1% ↓
z structures[cosio_55k].atom_sites[O3].fract_z 0.28116 0.281386 0.000088 0.1% ↑
x structures[cosio_55k].atom_sites[Si].fract_x 0.09489 0.094918 0.000083
z structures[cosio_55k].atom_sites[Si].fract_z 0.42824 0.42784 0.00018 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
55 K: extinction¶
At 55 K the displacements are small. Freed before the extinction, they would take its place and Co1's tensor would stop being positive definite, so the extinction comes before them here.
In experiments/heidi_55k.edi, add () after the values the stage frees:
_extinction.coefficient_11 0()
_extinction.coefficient_22 0()
_extinction.coefficient_33 0()
_extinction.coefficient_12 0()
_extinction.coefficient_13 0()
_extinction.coefficient_23 0()edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.15 0.50
1 0.012 6.15 0.50
edi fit: project sc-neut-cwl_cosio-heidi, 1465 pts fitted / 1465 loaded, 18 free
iter time (s) wR(F²) (%) reduced χ² change
8.78 4.00
1 0.004 6.80 2.40 40.1% ↓
2 0.007 6.59 2.25 6.2% ↓
3 0.011 6.58 2.25 0.1% ↓
4 0.015 6.58 2.25
done · converged · 5 iters · reduced χ² 1.34 · wR(F²) 6.49 % · 0.04 s
per-bank wR(F²) (%): heidi_300k 6.15 heidi_55k 6.58
refined parameters (64 free):
name parameter start value s.u. change
x11 experiments[heidi_300k].extinction.coefficient_11 0.117 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 -0.076 -0.076 0.037 0.2% ↓
x13 experiments[heidi_300k].extinction.coefficient_13 -0.1 -0.100 0.053 0.1% ↓
x22 experiments[heidi_300k].extinction.coefficient_22 0.283 0.283 0.016 0.1% ↓
x23 experiments[heidi_300k].extinction.coefficient_23 0.14 0.14 0.12 2.0% ↑
x33 experiments[heidi_300k].extinction.coefficient_33 1.156 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 18.744 18.744 0.089
x11 experiments[heidi_55k].extinction.coefficient_11 0 0.290 0.026
x12 experiments[heidi_55k].extinction.coefficient_12 0 -0.05 0.11
x13 experiments[heidi_55k].extinction.coefficient_13 0 0.380 0.088
x22 experiments[heidi_55k].extinction.coefficient_22 0 0.28 0.13
x23 experiments[heidi_55k].extinction.coefficient_23 0 -0.12 0.15
x33 experiments[heidi_55k].extinction.coefficient_33 0 1.658 0.088
scale experiments[heidi_55k].linked_structures[cosio_55k].scale 15.642 16.830 0.053 7.6% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00671 0.00671 0.00025 0.1% ↓
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -9.00e-4 -9.0e-4 2.0e-4 0.4% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 8.00e-5 8e-5 18e-5 1.8% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00412 0.00412 0.00022
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.10e-4 -5.1e-4 1.9e-4 0.6% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00410 0.00410 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00447 0.00447 0.00024
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 2.90e-4 2.9e-4 2.0e-4 1.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00539 0.00539 0.00022
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00524 0.00524 0.00021
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00639 0.00639 0.00012 0.1% ↓
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 3.90e-5 3.9e-5 8.0e-5 1.1% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00586 0.00586 0.00011
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00307 0.003074 0.000087
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00413 0.00413 0.00011
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 2.50e-5 2.5e-5 8.6e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00642 0.00642 0.00011 0.1% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00494 0.004944 0.000092
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00714 0.007137 0.000084
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00190 0.001897 0.000066
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.39e-4 2.39e-4 0.69e-4 0.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00536 0.005365 0.000077
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.57e-4 -3.57e-4 0.56e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00521 0.005205 0.000062
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00386 0.00386 0.00015
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.80e-4 1.8e-4 1.1e-4 2.0% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00396 0.00396 0.00014 0.1% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00278 0.00278 0.00012 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27656 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99133 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09206 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76709 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44869 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21555 0.215555 0.000085
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03360 0.033602 0.000047
z structures[cosio_300k].atom_sites[O3].fract_z 0.28170 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09488 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42815 0.428146 0.000093
x structures[cosio_55k].atom_sites[Co2].fract_x 0.27595 0.275878 0.000099
z structures[cosio_55k].atom_sites[Co2].fract_z 0.99150 0.99163 0.00023
x structures[cosio_55k].atom_sites[O1].fract_x 0.09204 0.091981 0.000043 0.1% ↓
z structures[cosio_55k].atom_sites[O1].fract_z 0.76709 0.767221 0.000096
x structures[cosio_55k].atom_sites[O2].fract_x 0.44850 0.448460 0.000040
z structures[cosio_55k].atom_sites[O2].fract_z 0.21541 0.21573 0.00011 0.1% ↑
x structures[cosio_55k].atom_sites[O3].fract_x 0.16437 0.164340 0.000028
y structures[cosio_55k].atom_sites[O3].fract_y 0.03321 0.033284 0.000063 0.2% ↑
z structures[cosio_55k].atom_sites[O3].fract_z 0.28139 0.281213 0.000064 0.1% ↓
x structures[cosio_55k].atom_sites[Si].fract_x 0.09492 0.094872 0.000061
z structures[cosio_55k].atom_sites[Si].fract_z 0.42784 0.42798 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
55 K: displacements¶
In structures/cosio_55k.edi, add () after the values the stage frees:
Co1 0.003() 0.003() 0.003() 0() 0() 0()
Co2 0.003() 0.003() 0.003() 0 0() 0The same for every other row (4 more).
edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.15 0.50
1 0.012 6.15 0.50
edi fit: project sc-neut-cwl_cosio-heidi, 1465 pts fitted / 1465 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.58 2.29
1 0.010 3.80 0.76 66.7% ↓
2 0.020 3.79 0.76 0.4% ↓
3 0.030 3.79 0.76
done · converged · 4 iters · reduced χ² 0.62 · wR(F²) 4.41 % · 0.07 s
per-bank wR(F²) (%): heidi_300k 6.15 heidi_55k 3.79
refined parameters (92 free):
name parameter start value s.u. change
x11 experiments[heidi_300k].extinction.coefficient_11 0.117 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 -0.076 -0.076 0.037 0.2% ↓
x13 experiments[heidi_300k].extinction.coefficient_13 -0.1 -0.100 0.053 0.1% ↓
x22 experiments[heidi_300k].extinction.coefficient_22 0.283 0.283 0.016 0.1% ↓
x23 experiments[heidi_300k].extinction.coefficient_23 0.14 0.14 0.12 2.0% ↑
x33 experiments[heidi_300k].extinction.coefficient_33 1.156 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 18.744 18.744 0.089
x11 experiments[heidi_55k].extinction.coefficient_11 0.29 0.130 0.015 55.2% ↓
x12 experiments[heidi_55k].extinction.coefficient_12 -0.05 0.186 0.059 472.9% ↑
x13 experiments[heidi_55k].extinction.coefficient_13 0.38 0.191 0.048 49.8% ↓
x22 experiments[heidi_55k].extinction.coefficient_22 0.28 0.068 0.067 75.6% ↓
x23 experiments[heidi_55k].extinction.coefficient_23 -0.12 0.078 0.082 165.1% ↑
x33 experiments[heidi_55k].extinction.coefficient_33 1.658 1.356 0.054 18.2% ↓
scale experiments[heidi_55k].linked_structures[cosio_55k].scale 16.83 16.018 0.065 4.8% ↓
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00671 0.00671 0.00025 0.1% ↓
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -9.00e-4 -9.0e-4 2.0e-4 0.4% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 8.00e-5 8e-5 18e-5 1.8% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00412 0.00412 0.00022
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.10e-4 -5.1e-4 1.9e-4 0.6% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00410 0.00410 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00447 0.00447 0.00024
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 2.90e-4 2.9e-4 2.0e-4 1.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00539 0.00539 0.00022
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00524 0.00524 0.00021
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00639 0.00639 0.00012 0.1% ↓
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 3.90e-5 3.9e-5 8.0e-5 1.1% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00586 0.00586 0.00011
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00307 0.003074 0.000087
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00413 0.00413 0.00011
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 2.50e-5 2.5e-5 8.6e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00642 0.00642 0.00011 0.1% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00494 0.004944 0.000092
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00714 0.007137 0.000084
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00190 0.001897 0.000066
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.39e-4 2.39e-4 0.69e-4 0.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00536 0.005365 0.000077
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.57e-4 -3.57e-4 0.56e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00521 0.005205 0.000062
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00386 0.00386 0.00015
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.80e-4 1.8e-4 1.1e-4 2.0% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00396 0.00396 0.00014 0.1% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00278 0.00278 0.00012 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27656 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99133 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09206 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76709 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44869 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21555 0.215555 0.000085
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03360 0.033602 0.000047
z structures[cosio_300k].atom_sites[O3].fract_z 0.28170 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09488 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42815 0.428146 0.000093
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_11 0.00300 0.00244 0.00015 18.5% ↓
U₁₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_12 0.00000 -1.5e-4 1.1e-4
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_13 0.00000 5e-5 11e-5
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_22 0.00300 0.00101 0.00024 66.2% ↓
U₂₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_23 0.00000 -1.2e-4 1.3e-4
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_33 0.00300 0.00167 0.00015 44.3% ↓
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_11 0.00300 0.00176 0.00015 41.2% ↓
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_13 0.00000 -1.7e-4 1.1e-4
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_22 0.00300 0.00159 0.00023 47.1% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_33 0.00300 0.00184 0.00015 38.7% ↓
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O1].adp_11 0.00300 0.003460 0.000072 15.3% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_13 0.00000 4.8e-5 5.4e-5
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O1].adp_22 0.00300 0.00296 0.00012 1.5% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_33 0.00300 0.002010 0.000073 33.0% ↓
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O2].adp_11 0.00300 0.002226 0.000070 25.8% ↓
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_13 0.00000 5.1e-5 5.7e-5
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O2].adp_22 0.00300 0.00290 0.00012 3.3% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_33 0.00300 0.002941 0.000072 2.0% ↓
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O3].adp_11 0.00300 0.003514 0.000053 17.1% ↑
U₁₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_12 0.00000 7.07e-4 0.35e-4
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_13 0.00000 1.62e-4 0.43e-4
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_22 0.00300 0.002207 0.000082 26.4% ↓
U₂₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_23 0.00000 -1.57e-4 0.45e-4
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_33 0.00300 0.003080 0.000052 2.7% ↑
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Si].adp_11 0.00300 0.001810 0.000090 39.7% ↓
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_13 0.00000 -3.6e-5 6.9e-5
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Si].adp_22 0.00300 0.00112 0.00015 62.6% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_33 0.00300 0.001540 0.000092 48.7% ↓
x structures[cosio_55k].atom_sites[Co2].fract_x 0.27588 0.276023 0.000055 0.1% ↑
z structures[cosio_55k].atom_sites[Co2].fract_z 0.99163 0.99134 0.00013
x structures[cosio_55k].atom_sites[O1].fract_x 0.09198 0.091844 0.000027 0.1% ↓
z structures[cosio_55k].atom_sites[O1].fract_z 0.76722 0.767395 0.000056
x structures[cosio_55k].atom_sites[O2].fract_x 0.44846 0.448486 0.000023
z structures[cosio_55k].atom_sites[O2].fract_z 0.21573 0.215778 0.000059
x structures[cosio_55k].atom_sites[O3].fract_x 0.16434 0.164276 0.000017
y structures[cosio_55k].atom_sites[O3].fract_y 0.03328 0.033241 0.000038 0.1% ↓
z structures[cosio_55k].atom_sites[O3].fract_z 0.28121 0.281158 0.000040
x structures[cosio_55k].atom_sites[Si].fract_x 0.09487 0.094886 0.000034
z structures[cosio_55k].atom_sites[Si].fract_z 0.42798 0.428231 0.000071 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
2.5 K: scale¶
The nuclear structure first, with every moment still at zero, in the order 55 K needed.
In experiments/heidi_2k5.edi, add () after the values the stage frees:
cosio_2k5 10()edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1424 pts fitted / 1424 loaded, 1 free
iter time (s) wR(F²) (%) reduced χ² change
39.11 63.53
1 0.002 13.12 7.15 88.7% ↓
2 0.004 13.12 7.15
3 0.006 13.12 7.15
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.15 0.50
1 0.011 6.15 0.50
edi fit: project sc-neut-cwl_cosio-heidi, 1465 pts fitted / 1465 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
3.79 0.76
1 0.014 3.79 0.76
done · converged · 5 iters · reduced χ² 2.72 · wR(F²) 8.82 % · 0.06 s
per-bank wR(F²) (%): heidi_2k5 13.12 heidi_300k 6.15 heidi_55k 3.79
refined parameters (93 free):
name parameter start value s.u. change
scale experiments[heidi_2k5].linked_structures[cosio_2k5].scale 10 15.915 0.056 59.2% ↑
x11 experiments[heidi_300k].extinction.coefficient_11 0.117 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 -0.076 -0.076 0.037 0.2% ↓
x13 experiments[heidi_300k].extinction.coefficient_13 -0.1 -0.100 0.053 0.1% ↓
x22 experiments[heidi_300k].extinction.coefficient_22 0.283 0.283 0.016 0.1% ↓
x23 experiments[heidi_300k].extinction.coefficient_23 0.14 0.14 0.12 2.0% ↑
x33 experiments[heidi_300k].extinction.coefficient_33 1.156 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 18.744 18.744 0.089
x11 experiments[heidi_55k].extinction.coefficient_11 0.13 0.130 0.015
x12 experiments[heidi_55k].extinction.coefficient_12 0.186 0.186 0.059 0.2% ↑
x13 experiments[heidi_55k].extinction.coefficient_13 0.191 0.191 0.048 0.1% ↓
x22 experiments[heidi_55k].extinction.coefficient_22 0.068 0.068 0.067 0.6% ↑
x23 experiments[heidi_55k].extinction.coefficient_23 0.078 0.078 0.082
x33 experiments[heidi_55k].extinction.coefficient_33 1.356 1.356 0.054
scale experiments[heidi_55k].linked_structures[cosio_55k].scale 16.018 16.018 0.065
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00671 0.00671 0.00025 0.1% ↓
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -9.00e-4 -9.0e-4 2.0e-4 0.4% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 8.00e-5 8e-5 18e-5 1.8% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00412 0.00412 0.00022
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.10e-4 -5.1e-4 1.9e-4 0.6% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00410 0.00410 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00447 0.00447 0.00024
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 2.90e-4 2.9e-4 2.0e-4 1.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00539 0.00539 0.00022
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00524 0.00524 0.00021
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00639 0.00639 0.00012 0.1% ↓
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 3.90e-5 3.9e-5 8.0e-5 1.1% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00586 0.00586 0.00011
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00307 0.003074 0.000087
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00413 0.00413 0.00011
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 2.50e-5 2.5e-5 8.6e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00642 0.00642 0.00011 0.1% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00494 0.004944 0.000092
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00714 0.007137 0.000084
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00190 0.001897 0.000066
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.39e-4 2.39e-4 0.69e-4 0.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00536 0.005365 0.000077
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.57e-4 -3.57e-4 0.56e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00521 0.005205 0.000062
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00386 0.00386 0.00015
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.80e-4 1.8e-4 1.1e-4 2.0% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00396 0.00396 0.00014 0.1% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00278 0.00278 0.00012 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27656 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99133 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09206 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76709 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44869 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21555 0.215555 0.000085
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03360 0.033602 0.000047
z structures[cosio_300k].atom_sites[O3].fract_z 0.28170 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09488 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42815 0.428146 0.000093
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_11 0.00244 0.00244 0.00015 0.2% ↑
U₁₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_12 -1.50e-4 -1.5e-4 1.1e-4 1.3% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_13 5.00e-5 5e-5 11e-5 4.2% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_22 0.00101 0.00101 0.00024 0.3% ↑
U₂₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_23 -1.20e-4 -1.2e-4 1.3e-4 3.5% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_33 0.00167 0.00167 0.00015 0.1% ↑
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_11 0.00176 0.00176 0.00015 0.1% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_13 -1.70e-4 -1.7e-4 1.1e-4 2.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_22 0.00159 0.00159 0.00023 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_33 0.00184 0.00184 0.00015
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O1].adp_11 0.00346 0.003460 0.000072
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_13 4.80e-5 4.8e-5 5.4e-5 0.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O1].adp_22 0.00296 0.00296 0.00012 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_33 0.00201 0.002010 0.000073
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O2].adp_11 0.00223 0.002226 0.000070
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_13 5.10e-5 5.1e-5 5.7e-5 0.5% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O2].adp_22 0.00290 0.00290 0.00012
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_33 0.00294 0.002941 0.000072
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O3].adp_11 0.00351 0.003514 0.000053
U₁₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_12 7.07e-4 7.07e-4 0.35e-4 0.1% ↓
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_13 1.62e-4 1.62e-4 0.43e-4 0.1% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_22 0.00221 0.002207 0.000082
U₂₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_23 -1.57e-4 -1.57e-4 0.45e-4
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_33 0.00308 0.003080 0.000052
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Si].adp_11 0.00181 0.001810 0.000090
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_13 -3.60e-5 -3.6e-5 6.9e-5 0.2% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Si].adp_22 0.00112 0.00112 0.00015 0.1% ↑
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_33 0.00154 0.001540 0.000092
x structures[cosio_55k].atom_sites[Co2].fract_x 0.27602 0.276023 0.000055
z structures[cosio_55k].atom_sites[Co2].fract_z 0.99134 0.99134 0.00013
x structures[cosio_55k].atom_sites[O1].fract_x 0.09184 0.091844 0.000027
z structures[cosio_55k].atom_sites[O1].fract_z 0.76740 0.767395 0.000056
x structures[cosio_55k].atom_sites[O2].fract_x 0.44849 0.448486 0.000023
z structures[cosio_55k].atom_sites[O2].fract_z 0.21578 0.215778 0.000059
x structures[cosio_55k].atom_sites[O3].fract_x 0.16428 0.164276 0.000017
y structures[cosio_55k].atom_sites[O3].fract_y 0.03324 0.033241 0.000038
z structures[cosio_55k].atom_sites[O3].fract_z 0.28116 0.281158 0.000040
x structures[cosio_55k].atom_sites[Si].fract_x 0.09489 0.094886 0.000034
z structures[cosio_55k].atom_sites[Si].fract_z 0.42823 0.428231 0.000071
- 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
2.5 K: coordinates¶
In structures/cosio_2k5.edi, add () after the values the stage frees:
Co2 Co 0.27597() 0.25 0.99115() c 4 1 0.003 Uani
Si Si 0.09479() 0.25 0.42838() c 4 1 0.003 UaniThe same for every other row (3 more).
edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1424 pts fitted / 1424 loaded, 12 free
iter time (s) wR(F²) (%) reduced χ² change
13.12 7.21
1 0.004 13.01 7.09 1.7% ↓
2 0.007 13.01 7.09
3 0.010 13.01 7.09
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.15 0.50
1 0.010 6.15 0.50
edi fit: project sc-neut-cwl_cosio-heidi, 1465 pts fitted / 1465 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
3.79 0.76
1 0.008 3.79 0.76
done · converged · 5 iters · reduced χ² 2.69 · wR(F²) 8.75 % · 0.05 s
per-bank wR(F²) (%): heidi_2k5 13.01 heidi_300k 6.15 heidi_55k 3.79
refined parameters (104 free):
name parameter start value s.u. change
scale experiments[heidi_2k5].linked_structures[cosio_2k5].scale 15.915 15.935 0.056 0.1% ↑
x11 experiments[heidi_300k].extinction.coefficient_11 0.117 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 -0.076 -0.076 0.037 0.2% ↓
x13 experiments[heidi_300k].extinction.coefficient_13 -0.1 -0.100 0.053 0.1% ↓
x22 experiments[heidi_300k].extinction.coefficient_22 0.283 0.283 0.016 0.1% ↓
x23 experiments[heidi_300k].extinction.coefficient_23 0.14 0.14 0.12 2.0% ↑
x33 experiments[heidi_300k].extinction.coefficient_33 1.156 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 18.744 18.744 0.089
x11 experiments[heidi_55k].extinction.coefficient_11 0.13 0.130 0.015
x12 experiments[heidi_55k].extinction.coefficient_12 0.186 0.186 0.059 0.2% ↑
x13 experiments[heidi_55k].extinction.coefficient_13 0.191 0.191 0.048 0.1% ↓
x22 experiments[heidi_55k].extinction.coefficient_22 0.068 0.068 0.067 0.6% ↑
x23 experiments[heidi_55k].extinction.coefficient_23 0.078 0.078 0.082
x33 experiments[heidi_55k].extinction.coefficient_33 1.356 1.356 0.054
scale experiments[heidi_55k].linked_structures[cosio_55k].scale 16.018 16.018 0.065
x structures[cosio_2k5].atom_sites[Co2].fract_x 0.27597 0.27598 0.00021
z structures[cosio_2k5].atom_sites[Co2].fract_z 0.99115 0.99142 0.00045
x structures[cosio_2k5].atom_sites[O1].fract_x 0.09180 0.091932 0.000090 0.1% ↑
z structures[cosio_2k5].atom_sites[O1].fract_z 0.76731 0.76714 0.00019
x structures[cosio_2k5].atom_sites[O2].fract_x 0.44854 0.448537 0.000082
z structures[cosio_2k5].atom_sites[O2].fract_z 0.21605 0.21563 0.00020 0.2% ↓
x structures[cosio_2k5].atom_sites[O3].fract_x 0.16438 0.164492 0.000058 0.1% ↑
y structures[cosio_2k5].atom_sites[O3].fract_y 0.03313 0.03338 0.00014 0.8% ↑
z structures[cosio_2k5].atom_sites[O3].fract_z 0.28129 0.28157 0.00013 0.1% ↑
x structures[cosio_2k5].atom_sites[Si].fract_x 0.09479 0.09485 0.00013 0.1% ↑
z structures[cosio_2k5].atom_sites[Si].fract_z 0.42838 0.42787 0.00026 0.1% ↓
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00671 0.00671 0.00025 0.1% ↓
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -9.00e-4 -9.0e-4 2.0e-4 0.4% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 8.00e-5 8e-5 18e-5 1.8% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00412 0.00412 0.00022
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.10e-4 -5.1e-4 1.9e-4 0.6% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00410 0.00410 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00447 0.00447 0.00024
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 2.90e-4 2.9e-4 2.0e-4 1.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00539 0.00539 0.00022
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00524 0.00524 0.00021
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00639 0.00639 0.00012 0.1% ↓
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 3.90e-5 3.9e-5 8.0e-5 1.1% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00586 0.00586 0.00011
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00307 0.003074 0.000087
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00413 0.00413 0.00011
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 2.50e-5 2.5e-5 8.6e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00642 0.00642 0.00011 0.1% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00494 0.004944 0.000092
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00714 0.007137 0.000084
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00190 0.001897 0.000066
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.39e-4 2.39e-4 0.69e-4 0.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00536 0.005365 0.000077
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.57e-4 -3.57e-4 0.56e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00521 0.005205 0.000062
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00386 0.00386 0.00015
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.80e-4 1.8e-4 1.1e-4 2.0% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00396 0.00396 0.00014 0.1% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00278 0.00278 0.00012 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27656 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99133 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09206 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76709 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44869 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21555 0.215555 0.000085
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03360 0.033602 0.000047
z structures[cosio_300k].atom_sites[O3].fract_z 0.28170 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09488 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42815 0.428146 0.000093
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_11 0.00244 0.00244 0.00015 0.2% ↑
U₁₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_12 -1.50e-4 -1.5e-4 1.1e-4 1.3% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_13 5.00e-5 5e-5 11e-5 4.2% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_22 0.00101 0.00101 0.00024 0.3% ↑
U₂₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_23 -1.20e-4 -1.2e-4 1.3e-4 3.5% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_33 0.00167 0.00167 0.00015 0.1% ↑
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_11 0.00176 0.00176 0.00015 0.1% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_13 -1.70e-4 -1.7e-4 1.1e-4 2.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_22 0.00159 0.00159 0.00023 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_33 0.00184 0.00184 0.00015
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O1].adp_11 0.00346 0.003460 0.000072
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_13 4.80e-5 4.8e-5 5.4e-5 0.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O1].adp_22 0.00296 0.00296 0.00012 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_33 0.00201 0.002010 0.000073
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O2].adp_11 0.00223 0.002226 0.000070
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_13 5.10e-5 5.1e-5 5.7e-5 0.5% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O2].adp_22 0.00290 0.00290 0.00012
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_33 0.00294 0.002941 0.000072
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O3].adp_11 0.00351 0.003514 0.000053
U₁₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_12 7.07e-4 7.07e-4 0.35e-4 0.1% ↓
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_13 1.62e-4 1.62e-4 0.43e-4 0.1% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_22 0.00221 0.002207 0.000082
U₂₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_23 -1.57e-4 -1.57e-4 0.45e-4
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_33 0.00308 0.003080 0.000052
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Si].adp_11 0.00181 0.001810 0.000090
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_13 -3.60e-5 -3.6e-5 6.9e-5 0.2% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Si].adp_22 0.00112 0.00112 0.00015 0.1% ↑
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_33 0.00154 0.001540 0.000092
x structures[cosio_55k].atom_sites[Co2].fract_x 0.27602 0.276023 0.000055
z structures[cosio_55k].atom_sites[Co2].fract_z 0.99134 0.99134 0.00013
x structures[cosio_55k].atom_sites[O1].fract_x 0.09184 0.091844 0.000027
z structures[cosio_55k].atom_sites[O1].fract_z 0.76740 0.767395 0.000056
x structures[cosio_55k].atom_sites[O2].fract_x 0.44849 0.448486 0.000023
z structures[cosio_55k].atom_sites[O2].fract_z 0.21578 0.215778 0.000059
x structures[cosio_55k].atom_sites[O3].fract_x 0.16428 0.164276 0.000017
y structures[cosio_55k].atom_sites[O3].fract_y 0.03324 0.033241 0.000038
z structures[cosio_55k].atom_sites[O3].fract_z 0.28116 0.281158 0.000040
x structures[cosio_55k].atom_sites[Si].fract_x 0.09489 0.094886 0.000034
z structures[cosio_55k].atom_sites[Si].fract_z 0.42823 0.428231 0.000071
- 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
2.5 K: extinction¶
In experiments/heidi_2k5.edi, add () after the values the stage frees:
_extinction.coefficient_11 0()
_extinction.coefficient_22 0()
_extinction.coefficient_33 0()
_extinction.coefficient_12 0()
_extinction.coefficient_13 0()
_extinction.coefficient_23 0()edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1424 pts fitted / 1424 loaded, 18 free
iter time (s) wR(F²) (%) reduced χ² change
13.01 7.12
1 0.005 11.97 6.02 15.4% ↓
2 0.009 11.88 5.93 1.4% ↓
3 0.015 11.88 5.93
4 0.019 11.88 5.93
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.15 0.50
1 0.013 6.15 0.50
edi fit: project sc-neut-cwl_cosio-heidi, 1465 pts fitted / 1465 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
3.79 0.76
1 0.010 3.79 0.76
done · converged · 6 iters · reduced χ² 2.32 · wR(F²) 8.12 % · 0.07 s
per-bank wR(F²) (%): heidi_2k5 11.88 heidi_300k 6.15 heidi_55k 3.79
refined parameters (110 free):
name parameter start value s.u. change
x11 experiments[heidi_2k5].extinction.coefficient_11 0 0.209 0.037
x12 experiments[heidi_2k5].extinction.coefficient_12 0 0.03 0.14
x13 experiments[heidi_2k5].extinction.coefficient_13 0 -0.28 0.12
x22 experiments[heidi_2k5].extinction.coefficient_22 0 0.29 0.18
x23 experiments[heidi_2k5].extinction.coefficient_23 0 0.07 0.20
x33 experiments[heidi_2k5].extinction.coefficient_33 0 1.38 0.14
scale experiments[heidi_2k5].linked_structures[cosio_2k5].scale 15.935 16.961 0.093 6.4% ↑
x11 experiments[heidi_300k].extinction.coefficient_11 0.117 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 -0.076 -0.076 0.037 0.2% ↓
x13 experiments[heidi_300k].extinction.coefficient_13 -0.1 -0.100 0.053 0.1% ↓
x22 experiments[heidi_300k].extinction.coefficient_22 0.283 0.283 0.016 0.1% ↓
x23 experiments[heidi_300k].extinction.coefficient_23 0.14 0.14 0.12 2.0% ↑
x33 experiments[heidi_300k].extinction.coefficient_33 1.156 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 18.744 18.744 0.089
x11 experiments[heidi_55k].extinction.coefficient_11 0.13 0.130 0.015
x12 experiments[heidi_55k].extinction.coefficient_12 0.186 0.186 0.059 0.2% ↑
x13 experiments[heidi_55k].extinction.coefficient_13 0.191 0.191 0.048 0.1% ↓
x22 experiments[heidi_55k].extinction.coefficient_22 0.068 0.068 0.067 0.6% ↑
x23 experiments[heidi_55k].extinction.coefficient_23 0.078 0.078 0.082
x33 experiments[heidi_55k].extinction.coefficient_33 1.356 1.356 0.054
scale experiments[heidi_55k].linked_structures[cosio_55k].scale 16.018 16.018 0.065
x structures[cosio_2k5].atom_sites[Co2].fract_x 0.27598 0.27586 0.00019
z structures[cosio_2k5].atom_sites[Co2].fract_z 0.99142 0.99159 0.00040
x structures[cosio_2k5].atom_sites[O1].fract_x 0.09193 0.091945 0.000081
z structures[cosio_2k5].atom_sites[O1].fract_z 0.76714 0.76724 0.00017
x structures[cosio_2k5].atom_sites[O2].fract_x 0.44854 0.448518 0.000074
z structures[cosio_2k5].atom_sites[O2].fract_z 0.21563 0.21592 0.00018 0.1% ↑
x structures[cosio_2k5].atom_sites[O3].fract_x 0.16449 0.164473 0.000053
y structures[cosio_2k5].atom_sites[O3].fract_y 0.03338 0.03331 0.00013 0.2% ↓
z structures[cosio_2k5].atom_sites[O3].fract_z 0.28157 0.28143 0.00012 0.1% ↓
x structures[cosio_2k5].atom_sites[Si].fract_x 0.09485 0.09480 0.00012 0.1% ↓
z structures[cosio_2k5].atom_sites[Si].fract_z 0.42787 0.42809 0.00023 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00671 0.00671 0.00025 0.1% ↓
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -9.00e-4 -9.0e-4 2.0e-4 0.4% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 8.00e-5 8e-5 18e-5 1.8% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00412 0.00412 0.00022
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.10e-4 -5.1e-4 1.9e-4 0.6% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00410 0.00410 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00447 0.00447 0.00024
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 2.90e-4 2.9e-4 2.0e-4 1.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00539 0.00539 0.00022
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00524 0.00524 0.00021
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00639 0.00639 0.00012 0.1% ↓
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 3.90e-5 3.9e-5 8.0e-5 1.1% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00586 0.00586 0.00011
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00307 0.003074 0.000087
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00413 0.00413 0.00011
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 2.50e-5 2.5e-5 8.6e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00642 0.00642 0.00011 0.1% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00494 0.004944 0.000092
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00714 0.007137 0.000084
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00190 0.001897 0.000066
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.39e-4 2.39e-4 0.69e-4 0.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00536 0.005365 0.000077
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.57e-4 -3.57e-4 0.56e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00521 0.005205 0.000062
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00386 0.00386 0.00015
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.80e-4 1.8e-4 1.1e-4 2.0% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00396 0.00396 0.00014 0.1% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00278 0.00278 0.00012 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27656 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99133 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09206 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76709 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44869 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21555 0.215555 0.000085
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03360 0.033602 0.000047
z structures[cosio_300k].atom_sites[O3].fract_z 0.28170 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09488 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42815 0.428146 0.000093
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_11 0.00244 0.00244 0.00015 0.2% ↑
U₁₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_12 -1.50e-4 -1.5e-4 1.1e-4 1.3% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_13 5.00e-5 5e-5 11e-5 4.2% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_22 0.00101 0.00101 0.00024 0.3% ↑
U₂₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_23 -1.20e-4 -1.2e-4 1.3e-4 3.5% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_33 0.00167 0.00167 0.00015 0.1% ↑
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_11 0.00176 0.00176 0.00015 0.1% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_13 -1.70e-4 -1.7e-4 1.1e-4 2.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_22 0.00159 0.00159 0.00023 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_33 0.00184 0.00184 0.00015
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O1].adp_11 0.00346 0.003460 0.000072
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_13 4.80e-5 4.8e-5 5.4e-5 0.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O1].adp_22 0.00296 0.00296 0.00012 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_33 0.00201 0.002010 0.000073
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O2].adp_11 0.00223 0.002226 0.000070
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_13 5.10e-5 5.1e-5 5.7e-5 0.5% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O2].adp_22 0.00290 0.00290 0.00012
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_33 0.00294 0.002941 0.000072
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O3].adp_11 0.00351 0.003514 0.000053
U₁₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_12 7.07e-4 7.07e-4 0.35e-4 0.1% ↓
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_13 1.62e-4 1.62e-4 0.43e-4 0.1% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_22 0.00221 0.002207 0.000082
U₂₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_23 -1.57e-4 -1.57e-4 0.45e-4
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_33 0.00308 0.003080 0.000052
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Si].adp_11 0.00181 0.001810 0.000090
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_13 -3.60e-5 -3.6e-5 6.9e-5 0.2% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Si].adp_22 0.00112 0.00112 0.00015 0.1% ↑
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_33 0.00154 0.001540 0.000092
x structures[cosio_55k].atom_sites[Co2].fract_x 0.27602 0.276023 0.000055
z structures[cosio_55k].atom_sites[Co2].fract_z 0.99134 0.99134 0.00013
x structures[cosio_55k].atom_sites[O1].fract_x 0.09184 0.091844 0.000027
z structures[cosio_55k].atom_sites[O1].fract_z 0.76740 0.767395 0.000056
x structures[cosio_55k].atom_sites[O2].fract_x 0.44849 0.448486 0.000023
z structures[cosio_55k].atom_sites[O2].fract_z 0.21578 0.215778 0.000059
x structures[cosio_55k].atom_sites[O3].fract_x 0.16428 0.164276 0.000017
y structures[cosio_55k].atom_sites[O3].fract_y 0.03324 0.033241 0.000038
z structures[cosio_55k].atom_sites[O3].fract_z 0.28116 0.281158 0.000040
x structures[cosio_55k].atom_sites[Si].fract_x 0.09489 0.094886 0.000034
z structures[cosio_55k].atom_sites[Si].fract_z 0.42823 0.428231 0.000071
- 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
2.5 K: displacements¶
In structures/cosio_2k5.edi, add () after the values the stage frees:
Co1 0.003() 0.003() 0.003() 0() 0() 0()
Co2 0.003() 0.003() 0.003() 0 0() 0The same for every other row (4 more).
edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1424 pts fitted / 1424 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
11.88 6.05
1 0.011 10.52 4.74 21.6% ↓
2 0.020 10.52 4.74 0.1% ↓
3 0.028 10.52 4.74
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.15 0.50
1 0.013 6.15 0.50
edi fit: project sc-neut-cwl_cosio-heidi, 1465 pts fitted / 1465 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
3.79 0.76
1 0.010 3.79 0.76
done · converged · 5 iters · reduced χ² 1.92 · wR(F²) 7.36 % · 0.09 s
per-bank wR(F²) (%): heidi_2k5 10.52 heidi_300k 6.15 heidi_55k 3.79
refined parameters (138 free):
name parameter start value s.u. change
x11 experiments[heidi_2k5].extinction.coefficient_11 0.209 0.077 0.032 63.0% ↓
x12 experiments[heidi_2k5].extinction.coefficient_12 0.03 0.19 0.11 527.0% ↑
x13 experiments[heidi_2k5].extinction.coefficient_13 -0.28 -0.206 0.095 26.5% ↑
x22 experiments[heidi_2k5].extinction.coefficient_22 0.29 0.16 0.16 45.3% ↓
x23 experiments[heidi_2k5].extinction.coefficient_23 0.07 0.15 0.17 115.5% ↑
x33 experiments[heidi_2k5].extinction.coefficient_33 1.38 1.10 0.13 20.0% ↓
scale experiments[heidi_2k5].linked_structures[cosio_2k5].scale 16.961 16.15 0.17 4.8% ↓
x11 experiments[heidi_300k].extinction.coefficient_11 0.117 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 -0.076 -0.076 0.037 0.2% ↓
x13 experiments[heidi_300k].extinction.coefficient_13 -0.1 -0.100 0.053 0.1% ↓
x22 experiments[heidi_300k].extinction.coefficient_22 0.283 0.283 0.016 0.1% ↓
x23 experiments[heidi_300k].extinction.coefficient_23 0.14 0.14 0.12 2.0% ↑
x33 experiments[heidi_300k].extinction.coefficient_33 1.156 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 18.744 18.744 0.089
x11 experiments[heidi_55k].extinction.coefficient_11 0.13 0.130 0.015
x12 experiments[heidi_55k].extinction.coefficient_12 0.186 0.186 0.059 0.2% ↑
x13 experiments[heidi_55k].extinction.coefficient_13 0.191 0.191 0.048 0.1% ↓
x22 experiments[heidi_55k].extinction.coefficient_22 0.068 0.068 0.067 0.6% ↑
x23 experiments[heidi_55k].extinction.coefficient_23 0.078 0.078 0.082
x33 experiments[heidi_55k].extinction.coefficient_33 1.356 1.356 0.054
scale experiments[heidi_55k].linked_structures[cosio_55k].scale 16.018 16.018 0.065
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_11 0.00300 0.00207 0.00038 30.8% ↓
U₁₂, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_12 0.00000 -2.4e-4 3.4e-4
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_13 0.00000 2e-5 29e-5
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_22 0.00300 0.00159 0.00074 47.1% ↓
U₂₃, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_23 0.00000 7e-5 39e-5
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_33 0.00300 0.00161 0.00037 46.4% ↓
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[Co2].adp_11 0.00300 0.00215 0.00040 28.2% ↓
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[Co2].adp_13 0.00000 1.3e-4 3.1e-4
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[Co2].adp_22 0.00300 7.0e-4 7.2e-4 76.6% ↓
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[Co2].adp_33 0.00300 0.00210 0.00037 29.9% ↓
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[O1].adp_11 0.00300 0.00355 0.00019 18.4% ↑
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[O1].adp_13 0.00000 3e-5 15e-5
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[O1].adp_22 0.00300 0.00280 0.00039 6.7% ↓
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[O1].adp_33 0.00300 0.00192 0.00019 36.2% ↓
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[O2].adp_11 0.00300 0.00211 0.00019 29.6% ↓
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[O2].adp_13 0.00000 1.2e-4 1.6e-4
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[O2].adp_22 0.00300 0.00291 0.00038 2.9% ↓
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[O2].adp_33 0.00300 0.00293 0.00019 2.3% ↓
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_11 0.00300 0.00357 0.00014 19.1% ↑
U₁₂, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_12 0.00000 7.8e-4 1.2e-4
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_13 0.00000 1.5e-4 1.2e-4
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_22 0.00300 0.00211 0.00027 29.7% ↓
U₂₃, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_23 0.00000 -3.0e-4 1.3e-4
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_33 0.00300 0.00307 0.00014 2.5% ↑
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[Si].adp_11 0.00300 0.00195 0.00024 35.1% ↓
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[Si].adp_13 0.00000 2e-5 19e-5
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[Si].adp_22 0.00300 0.00128 0.00045 57.3% ↓
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[Si].adp_33 0.00300 0.00146 0.00024 51.4% ↓
x structures[cosio_2k5].atom_sites[Co2].fract_x 0.27586 0.27601 0.00016 0.1% ↑
z structures[cosio_2k5].atom_sites[Co2].fract_z 0.99159 0.99136 0.00035
x structures[cosio_2k5].atom_sites[O1].fract_x 0.09194 0.091794 0.000078 0.2% ↓
z structures[cosio_2k5].atom_sites[O1].fract_z 0.76724 0.76746 0.00016
x structures[cosio_2k5].atom_sites[O2].fract_x 0.44852 0.448532 0.000066
z structures[cosio_2k5].atom_sites[O2].fract_z 0.21592 0.21597 0.00016
x structures[cosio_2k5].atom_sites[O3].fract_x 0.16447 0.164413 0.000050
y structures[cosio_2k5].atom_sites[O3].fract_y 0.03331 0.03315 0.00012 0.5% ↓
z structures[cosio_2k5].atom_sites[O3].fract_z 0.28143 0.28131 0.00011
x structures[cosio_2k5].atom_sites[Si].fract_x 0.09480 0.094765 0.000099
z structures[cosio_2k5].atom_sites[Si].fract_z 0.42809 0.42831 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00671 0.00671 0.00025 0.1% ↓
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -9.00e-4 -9.0e-4 2.0e-4 0.4% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 8.00e-5 8e-5 18e-5 1.8% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00412 0.00412 0.00022
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.10e-4 -5.1e-4 1.9e-4 0.6% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00410 0.00410 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00447 0.00447 0.00024
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 2.90e-4 2.9e-4 2.0e-4 1.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00539 0.00539 0.00022
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00524 0.00524 0.00021
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00639 0.00639 0.00012 0.1% ↓
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 3.90e-5 3.9e-5 8.0e-5 1.1% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00586 0.00586 0.00011
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00307 0.003074 0.000087
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00413 0.00413 0.00011
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 2.50e-5 2.5e-5 8.6e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00642 0.00642 0.00011 0.1% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00494 0.004944 0.000092
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00714 0.007137 0.000084
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00190 0.001897 0.000066
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.39e-4 2.39e-4 0.69e-4 0.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00536 0.005365 0.000077
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.57e-4 -3.57e-4 0.56e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00521 0.005205 0.000062
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00386 0.00386 0.00015
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.80e-4 1.8e-4 1.1e-4 2.0% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00396 0.00396 0.00014 0.1% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00278 0.00278 0.00012 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27656 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99133 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09206 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76709 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44869 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21555 0.215555 0.000085
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03360 0.033602 0.000047
z structures[cosio_300k].atom_sites[O3].fract_z 0.28170 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09488 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42815 0.428146 0.000093
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_11 0.00244 0.00244 0.00015 0.2% ↑
U₁₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_12 -1.50e-4 -1.5e-4 1.1e-4 1.3% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_13 5.00e-5 5e-5 11e-5 4.2% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_22 0.00101 0.00101 0.00024 0.3% ↑
U₂₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_23 -1.20e-4 -1.2e-4 1.3e-4 3.5% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_33 0.00167 0.00167 0.00015 0.1% ↑
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_11 0.00176 0.00176 0.00015 0.1% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_13 -1.70e-4 -1.7e-4 1.1e-4 2.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_22 0.00159 0.00159 0.00023 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_33 0.00184 0.00184 0.00015
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O1].adp_11 0.00346 0.003460 0.000072
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_13 4.80e-5 4.8e-5 5.4e-5 0.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O1].adp_22 0.00296 0.00296 0.00012 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_33 0.00201 0.002010 0.000073
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O2].adp_11 0.00223 0.002226 0.000070
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_13 5.10e-5 5.1e-5 5.7e-5 0.5% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O2].adp_22 0.00290 0.00290 0.00012
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_33 0.00294 0.002941 0.000072
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O3].adp_11 0.00351 0.003514 0.000053
U₁₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_12 7.07e-4 7.07e-4 0.35e-4 0.1% ↓
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_13 1.62e-4 1.62e-4 0.43e-4 0.1% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_22 0.00221 0.002207 0.000082
U₂₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_23 -1.57e-4 -1.57e-4 0.45e-4
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_33 0.00308 0.003080 0.000052
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Si].adp_11 0.00181 0.001810 0.000090
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_13 -3.60e-5 -3.6e-5 6.9e-5 0.2% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Si].adp_22 0.00112 0.00112 0.00015 0.1% ↑
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_33 0.00154 0.001540 0.000092
x structures[cosio_55k].atom_sites[Co2].fract_x 0.27602 0.276023 0.000055
z structures[cosio_55k].atom_sites[Co2].fract_z 0.99134 0.99134 0.00013
x structures[cosio_55k].atom_sites[O1].fract_x 0.09184 0.091844 0.000027
z structures[cosio_55k].atom_sites[O1].fract_z 0.76740 0.767395 0.000056
x structures[cosio_55k].atom_sites[O2].fract_x 0.44849 0.448486 0.000023
z structures[cosio_55k].atom_sites[O2].fract_z 0.21578 0.215778 0.000059
x structures[cosio_55k].atom_sites[O3].fract_x 0.16428 0.164276 0.000017
y structures[cosio_55k].atom_sites[O3].fract_y 0.03324 0.033241 0.000038
z structures[cosio_55k].atom_sites[O3].fract_z 0.28116 0.281158 0.000040
x structures[cosio_55k].atom_sites[Si].fract_x 0.09489 0.094886 0.000034
z structures[cosio_55k].atom_sites[Si].fract_z 0.42823 0.428231 0.000071
- 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
2.5 K: the magnetic moments¶
Free the moment components the magnetic space group allows. They start at zero, where the magnetic intensity has no slope, so the fit starts them at 1 μB and says so.
In structures/cosio_2k5.edi, add () after the values the stage frees:
Co1 0() 0() 0() Mx,My,Mz
Co2 0 0() 0 0,My,0edi fit sc-neut-cwl_cosio-heidi --verbosity full
python -m edi fit sc-neut-cwl_cosio-heidi --verbosity full
edi fit: project sc-neut-cwl_cosio-heidi, 1424 pts fitted / 1424 loaded, 50 free
iter time (s) wR(F²) (%) reduced χ² change
10.52 4.76
1 0.024 9.16 3.60 24.2% ↓
2 0.045 3.94 0.67 81.5% ↓
3 0.066 3.77 0.61 8.2% ↓
4 0.086 3.77 0.61
5 0.108 3.77 0.61
edi fit: project sc-neut-cwl_cosio-heidi, 1624 pts fitted / 1624 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
6.15 0.50
1 0.011 6.15 0.50
edi fit: project sc-neut-cwl_cosio-heidi, 1465 pts fitted / 1465 loaded, 46 free
iter time (s) wR(F²) (%) reduced χ² change
3.79 0.76
1 0.009 3.79 0.76
done · converged · 7 iters · reduced χ² 0.62 · wR(F²) 4.18 % · 0.18 s
per-bank wR(F²) (%): heidi_2k5 3.77 heidi_300k 6.15 heidi_55k 3.79
refined parameters (142 free):
name parameter start value s.u. change
x11 experiments[heidi_2k5].extinction.coefficient_11 0.077 0.137 0.012 78.2% ↑
x12 experiments[heidi_2k5].extinction.coefficient_12 0.19 0.019 0.041 90.2% ↓
x13 experiments[heidi_2k5].extinction.coefficient_13 -0.206 0.014 0.035 106.6% ↑
x22 experiments[heidi_2k5].extinction.coefficient_22 0.16 0.274 0.056 71.0% ↑
x23 experiments[heidi_2k5].extinction.coefficient_23 0.15 0.024 0.062 84.0% ↓
x33 experiments[heidi_2k5].extinction.coefficient_33 1.1 1.216 0.041 10.5% ↑
scale experiments[heidi_2k5].linked_structures[cosio_2k5].scale 16.15 16.067 0.060 0.5% ↓
x11 experiments[heidi_300k].extinction.coefficient_11 0.117 0.117 0.014
x12 experiments[heidi_300k].extinction.coefficient_12 -0.076 -0.076 0.037 0.2% ↓
x13 experiments[heidi_300k].extinction.coefficient_13 -0.1 -0.100 0.053 0.1% ↓
x22 experiments[heidi_300k].extinction.coefficient_22 0.283 0.283 0.016 0.1% ↓
x23 experiments[heidi_300k].extinction.coefficient_23 0.14 0.14 0.12 2.0% ↑
x33 experiments[heidi_300k].extinction.coefficient_33 1.156 1.156 0.078
scale experiments[heidi_300k].linked_structures[cosio_300k].scale 18.744 18.744 0.089
x11 experiments[heidi_55k].extinction.coefficient_11 0.13 0.130 0.015
x12 experiments[heidi_55k].extinction.coefficient_12 0.186 0.186 0.059 0.2% ↑
x13 experiments[heidi_55k].extinction.coefficient_13 0.191 0.191 0.048 0.1% ↓
x22 experiments[heidi_55k].extinction.coefficient_22 0.068 0.068 0.067 0.6% ↑
x23 experiments[heidi_55k].extinction.coefficient_23 0.078 0.078 0.082
x33 experiments[heidi_55k].extinction.coefficient_33 1.356 1.356 0.054
scale experiments[heidi_55k].linked_structures[cosio_55k].scale 16.018 16.018 0.065
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_11 0.00207 0.00196 0.00014 5.5% ↓
U₁₂, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_12 -2.40e-4 -2.1e-4 1.3e-4 10.4% ↑
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_13 2.00e-5 1e-5 11e-5 37.7% ↓
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_22 0.00159 0.00152 0.00027 4.1% ↓
U₂₃, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_23 7.00e-5 2e-5 14e-5 69.9% ↓
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[Co1].adp_33 0.00161 0.00153 0.00013 5.1% ↓
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[Co2].adp_11 0.00215 0.00198 0.00015 8.0% ↓
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[Co2].adp_13 1.30e-4 1.1e-4 1.1e-4 13.7% ↓
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[Co2].adp_22 7.00e-4 6.7e-4 2.6e-4 4.1% ↓
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[Co2].adp_33 0.00210 0.00204 0.00014 2.7% ↓
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[O1].adp_11 0.00355 0.003457 0.000069 2.6% ↓
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[O1].adp_13 3.00e-5 4.1e-5 5.3e-5 37.3% ↑
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[O1].adp_22 0.00280 0.00279 0.00014 0.3% ↓
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[O1].adp_33 0.00192 0.001863 0.000069 3.0% ↓
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[O2].adp_11 0.00211 0.002032 0.000067 3.7% ↓
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[O2].adp_13 1.20e-4 1.15e-4 0.56e-4 3.8% ↓
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[O2].adp_22 0.00291 0.00293 0.00014 0.7% ↑
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[O2].adp_33 0.00293 0.002835 0.000068 3.2% ↓
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_11 0.00357 0.003482 0.000050 2.5% ↓
U₁₂, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_12 7.80e-4 7.58e-4 0.41e-4 2.8% ↓
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_13 1.50e-4 1.55e-4 0.43e-4 3.5% ↑
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_22 0.00211 0.002064 0.000096 2.2% ↓
U₂₃, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_23 -3.00e-4 -3.02e-4 0.46e-4 0.6% ↓
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[O3].adp_33 0.00307 0.003003 0.000048 2.2% ↓
U₁₁, Ų structures[cosio_2k5].atom_site_aniso[Si].adp_11 0.00195 0.001839 0.000086 5.7% ↓
U₁₃, Ų structures[cosio_2k5].atom_site_aniso[Si].adp_13 2.00e-5 1.0e-5 6.9e-5 48.2% ↓
U₂₂, Ų structures[cosio_2k5].atom_site_aniso[Si].adp_22 0.00128 0.00128 0.00017 0.2% ↓
U₃₃, Ų structures[cosio_2k5].atom_site_aniso[Si].adp_33 0.00146 0.001402 0.000087 4.0% ↓
Mx, μB structures[cosio_2k5].atom_site_moment[Co1].crystalaxis_x 0.0000 1.198 0.048
My, μB structures[cosio_2k5].atom_site_moment[Co1].crystalaxis_y 0.0000 3.553 0.043
Mz, μB structures[cosio_2k5].atom_site_moment[Co1].crystalaxis_z 0.0000 0.75 0.14
My, μB structures[cosio_2k5].atom_site_moment[Co2].crystalaxis_y 0.0000 3.313 0.045
x structures[cosio_2k5].atom_sites[Co2].fract_x 0.27601 0.276023 0.000057
z structures[cosio_2k5].atom_sites[Co2].fract_z 0.99136 0.99132 0.00013
x structures[cosio_2k5].atom_sites[O1].fract_x 0.09179 0.091791 0.000028
z structures[cosio_2k5].atom_sites[O1].fract_z 0.76746 0.767441 0.000055
x structures[cosio_2k5].atom_sites[O2].fract_x 0.44853 0.448525 0.000024
z structures[cosio_2k5].atom_sites[O2].fract_z 0.21597 0.216017 0.000058
x structures[cosio_2k5].atom_sites[O3].fract_x 0.16441 0.164404 0.000018
y structures[cosio_2k5].atom_sites[O3].fract_y 0.03315 0.033156 0.000042
z structures[cosio_2k5].atom_sites[O3].fract_z 0.28131 0.281308 0.000039
x structures[cosio_2k5].atom_sites[Si].fract_x 0.09477 0.094770 0.000036
z structures[cosio_2k5].atom_sites[Si].fract_z 0.42831 0.428332 0.000068
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_11 0.00671 0.00671 0.00025 0.1% ↓
U₁₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_12 -9.00e-4 -9.0e-4 2.0e-4 0.4% ↑
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_13 8.00e-5 8e-5 18e-5 1.8% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_22 0.00412 0.00412 0.00022
U₂₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_23 -5.10e-4 -5.1e-4 1.9e-4 0.6% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co1].adp_33 0.00410 0.00410 0.00019 0.1% ↑
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_11 0.00447 0.00447 0.00024
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_13 2.90e-4 2.9e-4 2.0e-4 1.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_22 0.00539 0.00539 0.00022
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Co2].adp_33 0.00524 0.00524 0.00021
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O1].adp_11 0.00639 0.00639 0.00012 0.1% ↓
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_13 3.90e-5 3.9e-5 8.0e-5 1.1% ↓
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O1].adp_22 0.00586 0.00586 0.00011
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O1].adp_33 0.00307 0.003074 0.000087
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O2].adp_11 0.00413 0.00413 0.00011
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_13 2.50e-5 2.5e-5 8.6e-5
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O2].adp_22 0.00642 0.00642 0.00011 0.1% ↑
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O2].adp_33 0.00494 0.004944 0.000092
U₁₁, Ų structures[cosio_300k].atom_site_aniso[O3].adp_11 0.00714 0.007137 0.000084
U₁₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_12 0.00190 0.001897 0.000066
U₁₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_13 2.39e-4 2.39e-4 0.69e-4 0.1% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[O3].adp_22 0.00536 0.005365 0.000077
U₂₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_23 -3.57e-4 -3.57e-4 0.56e-4
U₃₃, Ų structures[cosio_300k].atom_site_aniso[O3].adp_33 0.00521 0.005205 0.000062
U₁₁, Ų structures[cosio_300k].atom_site_aniso[Si].adp_11 0.00386 0.00386 0.00015
U₁₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_13 1.80e-4 1.8e-4 1.1e-4 2.0% ↑
U₂₂, Ų structures[cosio_300k].atom_site_aniso[Si].adp_22 0.00396 0.00396 0.00014 0.1% ↓
U₃₃, Ų structures[cosio_300k].atom_site_aniso[Si].adp_33 0.00278 0.00278 0.00012 0.1% ↑
x structures[cosio_300k].atom_sites[Co2].fract_x 0.27656 0.276559 0.000091
z structures[cosio_300k].atom_sites[Co2].fract_z 0.99133 0.99133 0.00019
x structures[cosio_300k].atom_sites[O1].fract_x 0.09206 0.092062 0.000045
z structures[cosio_300k].atom_sites[O1].fract_z 0.76709 0.767087 0.000075
x structures[cosio_300k].atom_sites[O2].fract_x 0.44869 0.448692 0.000038
z structures[cosio_300k].atom_sites[O2].fract_z 0.21555 0.215555 0.000085
x structures[cosio_300k].atom_sites[O3].fract_x 0.16419 0.164189 0.000030
y structures[cosio_300k].atom_sites[O3].fract_y 0.03360 0.033602 0.000047
z structures[cosio_300k].atom_sites[O3].fract_z 0.28170 0.281705 0.000053
x structures[cosio_300k].atom_sites[Si].fract_x 0.09488 0.094875 0.000055
z structures[cosio_300k].atom_sites[Si].fract_z 0.42815 0.428146 0.000093
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_11 0.00244 0.00244 0.00015 0.2% ↑
U₁₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_12 -1.50e-4 -1.5e-4 1.1e-4 1.3% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_13 5.00e-5 5e-5 11e-5 4.2% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_22 0.00101 0.00101 0.00024 0.3% ↑
U₂₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_23 -1.20e-4 -1.2e-4 1.3e-4 3.5% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co1].adp_33 0.00167 0.00167 0.00015 0.1% ↑
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_11 0.00176 0.00176 0.00015 0.1% ↑
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_13 -1.70e-4 -1.7e-4 1.1e-4 2.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_22 0.00159 0.00159 0.00023 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Co2].adp_33 0.00184 0.00184 0.00015
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O1].adp_11 0.00346 0.003460 0.000072
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_13 4.80e-5 4.8e-5 5.4e-5 0.5% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O1].adp_22 0.00296 0.00296 0.00012 0.2% ↓
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O1].adp_33 0.00201 0.002010 0.000073
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O2].adp_11 0.00223 0.002226 0.000070
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_13 5.10e-5 5.1e-5 5.7e-5 0.5% ↑
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O2].adp_22 0.00290 0.00290 0.00012
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O2].adp_33 0.00294 0.002941 0.000072
U₁₁, Ų structures[cosio_55k].atom_site_aniso[O3].adp_11 0.00351 0.003514 0.000053
U₁₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_12 7.07e-4 7.07e-4 0.35e-4 0.1% ↓
U₁₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_13 1.62e-4 1.62e-4 0.43e-4 0.1% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[O3].adp_22 0.00221 0.002207 0.000082
U₂₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_23 -1.57e-4 -1.57e-4 0.45e-4
U₃₃, Ų structures[cosio_55k].atom_site_aniso[O3].adp_33 0.00308 0.003080 0.000052
U₁₁, Ų structures[cosio_55k].atom_site_aniso[Si].adp_11 0.00181 0.001810 0.000090
U₁₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_13 -3.60e-5 -3.6e-5 6.9e-5 0.2% ↓
U₂₂, Ų structures[cosio_55k].atom_site_aniso[Si].adp_22 0.00112 0.00112 0.00015 0.1% ↑
U₃₃, Ų structures[cosio_55k].atom_site_aniso[Si].adp_33 0.00154 0.001540 0.000092
x structures[cosio_55k].atom_sites[Co2].fract_x 0.27602 0.276023 0.000055
z structures[cosio_55k].atom_sites[Co2].fract_z 0.99134 0.99134 0.00013
x structures[cosio_55k].atom_sites[O1].fract_x 0.09184 0.091844 0.000027
z structures[cosio_55k].atom_sites[O1].fract_z 0.76740 0.767395 0.000056
x structures[cosio_55k].atom_sites[O2].fract_x 0.44849 0.448486 0.000023
z structures[cosio_55k].atom_sites[O2].fract_z 0.21578 0.215778 0.000059
x structures[cosio_55k].atom_sites[O3].fract_x 0.16428 0.164276 0.000017
y structures[cosio_55k].atom_sites[O3].fract_y 0.03324 0.033241 0.000038
z structures[cosio_55k].atom_sites[O3].fract_z 0.28116 0.281158 0.000040
x structures[cosio_55k].atom_sites[Si].fract_x 0.09489 0.094886 0.000034
z structures[cosio_55k].atom_sites[Si].fract_z 0.42823 0.428231 0.000071
- 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 sc-neut-cwl_cosio-heidi --output sc-neut-cwl_cosio-heidi.html