Single-crystal fit: taurine, SENJU¶
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-tof_taurine-senju
python -m edi download-data sc-neut-tof_taurine-senju
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/senju_1.edi, remove the () from every value; they now read:
_extinction.coefficient_11 0
_extinction.coefficient_22 0
_extinction.coefficient_33 0
taurine 2.762In experiments/senju_2.edi, remove the () from every value; they now read:
taurine 3.829In experiments/senju_3.edi, remove the () from every value; they now read:
taurine 3.211In experiments/senju_4.edi, remove the () from every value; they now read:
taurine 2.809In experiments/senju_5.edi, remove the () from every value; they now read:
taurine 2.739In experiments/senju_6.edi, remove the () from every value; they now read:
taurine 2.936In structures/taurine.edi, remove the () from every value; they now read:
S1 S 0.208 0.34676 0.35118 e 4 1 0 beta
O1 O 0.33902 0.23701 0.35341 e 4 1 0 betaThe same for every other row (26 more).
Scales, every site isotropic¶
Each bank's scale, with every site's displacement isotropic for now.
In experiments/senju_1.edi, add () after the values the stage frees:
taurine 2.762()In experiments/senju_2.edi, add () after the values the stage frees:
taurine 3.829()In experiments/senju_3.edi, add () after the values the stage frees:
taurine 3.211()In experiments/senju_4.edi, add () after the values the stage frees:
taurine 2.809()In experiments/senju_5.edi, add () after the values the stage frees:
taurine 2.739()In experiments/senju_6.edi, add () after the values the stage frees:
taurine 2.936()edi fit sc-neut-tof_taurine-senju --verbosity full
python -m edi fit sc-neut-tof_taurine-senju --verbosity full
edi fit: joint project sc-neut-tof_taurine-senju, 6 banks (senju_1, senju_2, senju_3, senju_4, senju_5, senju_6), 947 pts fitted / 1540 loaded, 6 free
iter time (s) wR(F²) (%) reduced χ² change
179.47 5665.97
1 0.039 51.73 470.74 91.7% ↓
2 0.083 51.73 470.73
done · converged · 2 iters · reduced χ² 470.73 · wR(F²) 51.73 % · 0.12 s
per-bank wR(F²) (%): senju_1 60.04 senju_2 70.32 senju_3 39.79 senju_4 53.79 senju_5 41.41 senju_6 51.44
refined parameters (6 free):
name parameter start value s.u. change
scale experiments[senju_1].linked_structures[taurine].scale 2.762 0.878 0.047 68.2% ↓
scale experiments[senju_2].linked_structures[taurine].scale 3.829 0.813 0.054 78.8% ↓
scale experiments[senju_3].linked_structures[taurine].scale 3.211 1.440 0.049 55.1% ↓
scale experiments[senju_4].linked_structures[taurine].scale 2.809 0.874 0.050 68.9% ↓
scale experiments[senju_5].linked_structures[taurine].scale 2.739 0.992 0.047 63.8% ↓
scale experiments[senju_6].linked_structures[taurine].scale 2.936 1.012 0.056 65.5% ↓
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Isotropic displacements¶
Every site's isotropic displacement.
In structures/taurine.edi, add () after the values the stage frees:
S1 S 0.208 0.34676 0.35118 e 4 1 0() Biso
O1 O 0.33902 0.23701 0.35341 e 4 1 0() BisoThe same for every other row (12 more).
edi fit sc-neut-tof_taurine-senju --verbosity full
python -m edi fit sc-neut-tof_taurine-senju --verbosity full
edi fit: joint project sc-neut-tof_taurine-senju, 6 banks (senju_1, senju_2, senju_3, senju_4, senju_5, senju_6), 947 pts fitted / 1540 loaded, 20 free
iter time (s) wR(F²) (%) reduced χ² change
51.73 477.84
1 0.073 31.17 173.47 63.7% ↓
2 0.107 27.18 131.89 24.0% ↓
3 0.157 26.94 129.62 1.7% ↓
4 0.199 26.94 129.57
5 0.227 26.94 129.56
6 0.302 26.94 129.56
done · converged · 6 iters · reduced χ² 129.56 · wR(F²) 26.94 % · 0.38 s
per-bank wR(F²) (%): senju_1 30.06 senju_2 28.38 senju_3 23.25 senju_4 24.93 senju_5 30.58 senju_6 26.29
refined parameters (20 free):
name parameter start value s.u. change
scale experiments[senju_1].linked_structures[taurine].scale 0.878 2.006 0.055 128.4% ↑
scale experiments[senju_2].linked_structures[taurine].scale 0.813 2.579 0.083 217.2% ↑
scale experiments[senju_3].linked_structures[taurine].scale 1.44 2.241 0.044 55.7% ↑
scale experiments[senju_4].linked_structures[taurine].scale 0.874 1.939 0.061 121.8% ↑
scale experiments[senju_5].linked_structures[taurine].scale 0.992 1.539 0.040 55.1% ↑
scale experiments[senju_6].linked_structures[taurine].scale 1.012 2.109 0.064 108.4% ↑
B iso, Ų structure.atom_sites[C1].adp_iso 0.000 1.07 0.11
B iso, Ų structure.atom_sites[C2].adp_iso 0.000 1.30 0.12
B iso, Ų structure.atom_sites[H11].adp_iso 0.000 3.88 0.38
B iso, Ų structure.atom_sites[H12].adp_iso 0.000 2.04 0.26
B iso, Ų structure.atom_sites[H1].adp_iso 0.000 2.16 0.26
B iso, Ų structure.atom_sites[H21].adp_iso 0.000 3.35 0.31
B iso, Ų structure.atom_sites[H22].adp_iso 0.000 3.99 0.39
B iso, Ų structure.atom_sites[H2].adp_iso 0.000 2.91 0.31
B iso, Ų structure.atom_sites[H3].adp_iso 0.000 2.68 0.30
B iso, Ų structure.atom_sites[N1].adp_iso 0.000 1.467 0.099
B iso, Ų structure.atom_sites[O1].adp_iso 0.000 2.36 0.18
B iso, Ų structure.atom_sites[O2].adp_iso 0.000 2.00 0.17
B iso, Ų structure.atom_sites[O3].adp_iso 0.000 1.61 0.16
B iso, Ų structure.atom_sites[S1].adp_iso 0.000 1.52 0.30
- 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
Extinction¶
Bank 1's three extinction terms, which the other banks share.
In experiments/senju_1.edi, add () after the values the stage frees:
_extinction.coefficient_11 0()
_extinction.coefficient_22 0()
_extinction.coefficient_33 0()edi fit sc-neut-tof_taurine-senju --verbosity full
python -m edi fit sc-neut-tof_taurine-senju --verbosity full
edi fit: joint project sc-neut-tof_taurine-senju, 6 banks (senju_1, senju_2, senju_3, senju_4, senju_5, senju_6), 947 pts fitted / 1540 loaded, 23 free
iter time (s) wR(F²) (%) reduced χ² change
26.94 129.98
1 0.071 22.14 87.85 32.4% ↓
2 0.127 20.47 75.09 14.5% ↓
3 0.157 20.27 73.57 2.0% ↓
4 0.196 20.26 73.55
5 0.249 20.26 73.55
done · converged · 5 iters · reduced χ² 73.55 · wR(F²) 20.26 % · 0.31 s
per-bank wR(F²) (%): senju_1 25.78 senju_2 22.57 senju_3 15.51 senju_4 17.82 senju_5 19.59 senju_6 22.41
refined parameters (23 free):
name parameter start value s.u. change
x11 experiments[senju_1].extinction.coefficient_11 0 0.0647 0.0050
x22 experiments[senju_1].extinction.coefficient_22 0 0.0078 0.0016
x33 experiments[senju_1].extinction.coefficient_33 0 0.0127 0.0020
scale experiments[senju_1].linked_structures[taurine].scale 2.006 2.859 0.076 42.5% ↑
scale experiments[senju_2].linked_structures[taurine].scale 2.579 3.68 0.11 42.7% ↑
scale experiments[senju_3].linked_structures[taurine].scale 2.241 3.431 0.082 53.1% ↑
scale experiments[senju_4].linked_structures[taurine].scale 1.939 2.800 0.082 44.4% ↑
scale experiments[senju_5].linked_structures[taurine].scale 1.539 2.922 0.084 89.9% ↑
scale experiments[senju_6].linked_structures[taurine].scale 2.109 3.024 0.084 43.4% ↑
B iso, Ų structure.atom_sites[C1].adp_iso 1.070 1.656 0.090 54.7% ↑
B iso, Ų structure.atom_sites[C2].adp_iso 1.300 2.00 0.11 53.7% ↑
B iso, Ų structure.atom_sites[H11].adp_iso 3.880 3.80 0.25 2.2% ↓
B iso, Ų structure.atom_sites[H12].adp_iso 2.040 3.25 0.22 59.1% ↑
B iso, Ų structure.atom_sites[H1].adp_iso 2.160 3.38 0.23 56.7% ↑
B iso, Ų structure.atom_sites[H21].adp_iso 3.350 4.02 0.24 19.9% ↑
B iso, Ų structure.atom_sites[H22].adp_iso 3.990 4.16 0.26 4.2% ↑
B iso, Ų structure.atom_sites[H2].adp_iso 2.910 3.90 0.24 34.0% ↑
B iso, Ų structure.atom_sites[H3].adp_iso 2.680 3.40 0.23 26.8% ↑
B iso, Ų structure.atom_sites[N1].adp_iso 1.467 1.939 0.077 32.2% ↑
B iso, Ų structure.atom_sites[O1].adp_iso 2.360 2.88 0.13 21.8% ↑
B iso, Ų structure.atom_sites[O2].adp_iso 2.000 2.81 0.13 40.5% ↑
B iso, Ų structure.atom_sites[O3].adp_iso 1.610 2.17 0.12 34.8% ↑
B iso, Ų structure.atom_sites[S1].adp_iso 1.520 1.61 0.20 5.6% ↑
- 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
Positions¶
All fourteen sites' coordinates.
In structures/taurine.edi, add () after the values the stage frees:
S1 S 0.208() 0.34676() 0.35118() e 4 1 1.61() Biso
O1 O 0.33902() 0.23701() 0.35341() e 4 1 2.88() BisoThe same for every other row (12 more).
edi fit sc-neut-tof_taurine-senju --verbosity full
python -m edi fit sc-neut-tof_taurine-senju --verbosity full
edi fit: joint project sc-neut-tof_taurine-senju, 6 banks (senju_1, senju_2, senju_3, senju_4, senju_5, senju_6), 947 pts fitted / 1540 loaded, 65 free
iter time (s) wR(F²) (%) reduced χ² change
20.26 77.05
1 0.080 17.17 55.36 28.2% ↓
2 0.125 17.04 54.51 1.5% ↓
3 0.188 17.04 54.49
4 0.247 17.04 54.49
done · converged · 4 iters · reduced χ² 54.49 · wR(F²) 17.04 % · 0.32 s
per-bank wR(F²) (%): senju_1 22.17 senju_2 18.60 senju_3 13.00 senju_4 14.02 senju_5 17.01 senju_6 18.75
refined parameters (65 free):
name parameter start value s.u. change
x11 experiments[senju_1].extinction.coefficient_11 0.0647 0.0642 0.0049 0.8% ↓
x22 experiments[senju_1].extinction.coefficient_22 0.0078 0.0091 0.0015 16.6% ↑
x33 experiments[senju_1].extinction.coefficient_33 0.0127 0.0133 0.0021 5.0% ↑
scale experiments[senju_1].linked_structures[taurine].scale 2.859 2.887 0.078 1.0% ↑
scale experiments[senju_2].linked_structures[taurine].scale 3.68 3.74 0.11 1.6% ↑
scale experiments[senju_3].linked_structures[taurine].scale 3.431 3.459 0.083 0.8% ↑
scale experiments[senju_4].linked_structures[taurine].scale 2.8 2.793 0.079 0.3% ↓
scale experiments[senju_5].linked_structures[taurine].scale 2.922 2.982 0.082 2.0% ↑
scale experiments[senju_6].linked_structures[taurine].scale 3.024 3.080 0.081 1.9% ↑
B iso, Ų structure.atom_sites[C1].adp_iso 1.656 1.626 0.081 1.8% ↓
x structure.atom_sites[C1].fract_x 0.33574 0.34023 0.00092 1.3% ↑
y structure.atom_sites[C1].fract_y 0.43812 0.43773 0.00042 0.1% ↓
z structure.atom_sites[C1].fract_z 0.19983 0.20025 0.00051 0.2% ↑
B iso, Ų structure.atom_sites[C2].adp_iso 2.000 2.037 0.094 1.9% ↑
x structure.atom_sites[C2].fract_x 0.20803 0.2079 0.0011 0.1% ↓
y structure.atom_sites[C2].fract_y 0.55562 0.55619 0.00044 0.1% ↑
z structure.atom_sites[C2].fract_z 0.18084 0.17999 0.00055 0.5% ↓
B iso, Ų structure.atom_sites[H11].adp_iso 3.800 3.33 0.21 12.4% ↓
x structure.atom_sites[H11].fract_x 0.53973 0.5403 0.0021 0.1% ↑
y structure.atom_sites[H11].fract_y 0.44320 0.4442 0.0011 0.2% ↑
z structure.atom_sites[H11].fract_z 0.23493 0.2356 0.0012 0.3% ↑
B iso, Ų structure.atom_sites[H12].adp_iso 3.250 3.33 0.21 2.3% ↑
x structure.atom_sites[H12].fract_x 0.32105 0.3255 0.0021 1.4% ↑
y structure.atom_sites[H12].fract_y 0.39069 0.39210 0.00094 0.4% ↑
z structure.atom_sites[H12].fract_z 0.08168 0.0805 0.0012 1.4% ↓
B iso, Ų structure.atom_sites[H1].adp_iso 3.380 3.96 0.23 17.1% ↑
x structure.atom_sites[H1].fract_x 0.17000 0.1795 0.0022 5.6% ↑
y structure.atom_sites[H1].fract_y 0.59950 0.5999 0.0011 0.1% ↑
z structure.atom_sites[H1].fract_z 0.43173 0.4320 0.0014 0.1% ↑
B iso, Ų structure.atom_sites[H21].adp_iso 4.020 3.69 0.21 8.3% ↓
x structure.atom_sites[H21].fract_x 0.28448 0.2834 0.0022 0.4% ↓
y structure.atom_sites[H21].fract_y 0.59948 0.6003 0.0011 0.1% ↑
z structure.atom_sites[H21].fract_z 0.07592 0.0771 0.0014 1.5% ↑
B iso, Ų structure.atom_sites[H22].adp_iso 4.160 4.22 0.25 1.5% ↑
x structure.atom_sites[H22].fract_x 0.00169 0.0032 0.0025 92.0% ↑
y structure.atom_sites[H22].fract_y 0.54787 0.5472 0.0011 0.1% ↓
z structure.atom_sites[H22].fract_z 0.16446 0.1639 0.0014 0.3% ↓
B iso, Ų structure.atom_sites[H2].adp_iso 3.900 3.66 0.21 6.1% ↓
x structure.atom_sites[H2].fract_x 0.19405 0.1915 0.0020 1.3% ↓
y structure.atom_sites[H2].fract_y 0.70895 0.7075 0.0011 0.2% ↓
z structure.atom_sites[H2].fract_z 0.30623 0.3077 0.0013 0.5% ↑
B iso, Ų structure.atom_sites[H3].adp_iso 3.400 4.03 0.24 18.6% ↑
x structure.atom_sites[H3].fract_x 0.45233 0.4537 0.0025 0.3% ↑
y structure.atom_sites[H3].fract_y 0.63476 0.6340 0.0011 0.1% ↓
z structure.atom_sites[H3].fract_z 0.36061 0.3629 0.0014 0.6% ↑
B iso, Ų structure.atom_sites[N1].adp_iso 1.939 1.855 0.069 4.3% ↓
x structure.atom_sites[N1].fract_x 0.26440 0.26359 0.00074 0.3% ↓
y structure.atom_sites[N1].fract_y 0.62996 0.63009 0.00031
z structure.atom_sites[N1].fract_z 0.33658 0.33238 0.00040 1.2% ↓
B iso, Ų structure.atom_sites[O1].adp_iso 2.880 2.68 0.12 6.9% ↓
x structure.atom_sites[O1].fract_x 0.33902 0.3383 0.0012 0.2% ↓
y structure.atom_sites[O1].fract_y 0.23701 0.24191 0.00055 2.1% ↑
z structure.atom_sites[O1].fract_z 0.35341 0.35398 0.00068 0.2% ↑
B iso, Ų structure.atom_sites[O2].adp_iso 2.810 2.81 0.13 0.1% ↑
x structure.atom_sites[O2].fract_x -0.06427 -0.0634 0.0012 1.3% ↑
y structure.atom_sites[O2].fract_y 0.33875 0.33843 0.00065 0.1% ↓
z structure.atom_sites[O2].fract_z 0.29137 0.29050 0.00067 0.3% ↓
B iso, Ų structure.atom_sites[O3].adp_iso 2.170 2.14 0.11 1.2% ↓
x structure.atom_sites[O3].fract_x 0.23286 0.2339 0.0011 0.4% ↑
y structure.atom_sites[O3].fract_y 0.40985 0.41042 0.00057 0.1% ↑
z structure.atom_sites[O3].fract_z 0.51108 0.51082 0.00058 0.1% ↓
B iso, Ų structure.atom_sites[S1].adp_iso 1.610 1.36 0.17 15.7% ↓
x structure.atom_sites[S1].fract_x 0.20800 0.2028 0.0018 2.5% ↓
y structure.atom_sites[S1].fract_y 0.34676 0.34798 0.00097 0.4% ↑
z structure.atom_sites[S1].fract_z 0.35118 0.3512 0.0011
- 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
Anisotropic displacements¶
Back to anisotropic displacements (edi converts the values), with every tensor component free.
edi fit sc-neut-tof_taurine-senju --verbosity full
python -m edi fit sc-neut-tof_taurine-senju --verbosity full
edi fit: joint project sc-neut-tof_taurine-senju, 6 banks (senju_1, senju_2, senju_3, senju_4, senju_5, senju_6), 947 pts fitted / 1540 loaded, 135 free
iter time (s) wR(F²) (%) reduced χ² change
17.04 59.18
1 0.085 13.02 34.58 41.6% ↓
2 0.167 12.20 30.32 12.3% ↓
3 0.242 12.19 30.27 0.2% ↓
4 0.303 12.19 30.27
done · converged · 4 iters · reduced χ² 30.27 · wR(F²) 12.19 % · 0.43 s
per-bank wR(F²) (%): senju_1 18.19 senju_2 11.06 senju_3 9.02 senju_4 8.62 senju_5 12.28 senju_6 13.04
refined parameters (135 free):
name parameter start value s.u. change
x11 experiments[senju_1].extinction.coefficient_11 0.0642 0.0584 0.0036 9.1% ↓
x22 experiments[senju_1].extinction.coefficient_22 0.0091 0.0139 0.0015 52.8% ↑
x33 experiments[senju_1].extinction.coefficient_33 0.0133 0.0076 0.0015 42.7% ↓
scale experiments[senju_1].linked_structures[taurine].scale 2.887 2.805 0.060 2.9% ↓
scale experiments[senju_2].linked_structures[taurine].scale 3.74 3.871 0.090 3.5% ↑
scale experiments[senju_3].linked_structures[taurine].scale 3.459 3.253 0.064 6.0% ↓
scale experiments[senju_4].linked_structures[taurine].scale 2.793 2.838 0.065 1.6% ↑
scale experiments[senju_5].linked_structures[taurine].scale 2.982 2.780 0.064 6.8% ↓
scale experiments[senju_6].linked_structures[taurine].scale 3.08 2.974 0.064 3.5% ↓
β₁₁ structure.atom_site_aniso[C1].adp_11 0.01469 0.0179 0.0017 22.1% ↑
β₁₂ structure.atom_site_aniso[C1].adp_12 0 3.4e-4 5.2e-4
β₁₃ structure.atom_site_aniso[C1].adp_13 6.91e-4 0.00297 0.00069 330.3% ↑
β₂₂ structure.atom_site_aniso[C1].adp_22 0.00299 0.00220 0.00034 26.3% ↓
β₂₃ structure.atom_site_aniso[C1].adp_23 0 -4.3e-4 3.0e-4
β₃₃ structure.atom_site_aniso[C1].adp_33 0.00665 0.00725 0.00055 8.9% ↑
β₁₁ structure.atom_site_aniso[C2].adp_11 0.01841 0.0176 0.0018 4.2% ↓
β₁₂ structure.atom_site_aniso[C2].adp_12 0 -2e-5 61e-5
β₁₃ structure.atom_site_aniso[C2].adp_13 8.66e-4 -6e-5 71e-5 107.3% ↓
β₂₂ structure.atom_site_aniso[C2].adp_22 0.00375 0.00324 0.00038 13.6% ↓
β₂₃ structure.atom_site_aniso[C2].adp_23 0 5.5e-4 3.3e-4
β₃₃ structure.atom_site_aniso[C2].adp_33 0.00833 0.00728 0.00057 12.7% ↓
β₁₁ structure.atom_site_aniso[H11].adp_11 0.0301 0.0180 0.0041 40.1% ↓
β₁₂ structure.atom_site_aniso[H11].adp_12 0 0.0027 0.0014
β₁₃ structure.atom_site_aniso[H11].adp_13 0.001416 0.0079 0.0019 459.1% ↑
β₂₂ structure.atom_site_aniso[H11].adp_22 0.00613 0.0070 0.0011 14.9% ↑
β₂₃ structure.atom_site_aniso[H11].adp_23 0 -1.1e-4 8.2e-4
β₃₃ structure.atom_site_aniso[H11].adp_33 0.01362 0.0198 0.0017 45.3% ↑
β₁₁ structure.atom_site_aniso[H12].adp_11 0.0301 0.0509 0.0046 69.0% ↑
β₁₂ structure.atom_site_aniso[H12].adp_12 0 0.0038 0.0015
β₁₃ structure.atom_site_aniso[H12].adp_13 0.001416 0.0091 0.0019 544.0% ↑
β₂₂ structure.atom_site_aniso[H12].adp_22 0.00613 0.00494 0.00095 19.4% ↓
β₂₃ structure.atom_site_aniso[H12].adp_23 0 -0.00169 0.00073
β₃₃ structure.atom_site_aniso[H12].adp_33 0.01362 0.0110 0.0013 19.0% ↓
β₁₁ structure.atom_site_aniso[H1].adp_11 0.0358 0.0455 0.0046 27.1% ↑
β₁₂ structure.atom_site_aniso[H1].adp_12 0 -0.0060 0.0015
β₁₃ structure.atom_site_aniso[H1].adp_13 0.001684 0.0123 0.0021 632.5% ↑
β₂₂ structure.atom_site_aniso[H1].adp_22 0.00729 0.00638 0.00094 12.4% ↓
β₂₃ structure.atom_site_aniso[H1].adp_23 0 -1e-5 83e-5
β₃₃ structure.atom_site_aniso[H1].adp_33 0.01619 0.0129 0.0015 20.2% ↓
β₁₁ structure.atom_site_aniso[H21].adp_11 0.0333 0.0512 0.0045 53.6% ↑
β₁₂ structure.atom_site_aniso[H21].adp_12 0 -0.0029 0.0016
β₁₃ structure.atom_site_aniso[H21].adp_13 0.001569 0.0111 0.0018 606.6% ↑
β₂₂ structure.atom_site_aniso[H21].adp_22 0.00679 0.0076 0.0011 11.2% ↑
β₂₃ structure.atom_site_aniso[H21].adp_23 0 0.00266 0.00081
β₃₃ structure.atom_site_aniso[H21].adp_33 0.01509 0.0097 0.0013 36.0% ↓
β₁₁ structure.atom_site_aniso[H22].adp_11 0.0381 0.0288 0.0043 24.5% ↓
β₁₂ structure.atom_site_aniso[H22].adp_12 0 -5e-4 15e-4
β₁₃ structure.atom_site_aniso[H22].adp_13 0.00179 -0.0052 0.0021 391.1% ↓
β₂₂ structure.atom_site_aniso[H22].adp_22 0.00776 0.00651 0.00097 16.1% ↓
β₂₃ structure.atom_site_aniso[H22].adp_23 0 2.6e-4 8.8e-4
β₃₃ structure.atom_site_aniso[H22].adp_33 0.0173 0.0201 0.0018 16.3% ↑
β₁₁ structure.atom_site_aniso[H2].adp_11 0.0331 0.0384 0.0042 16.1% ↑
β₁₂ structure.atom_site_aniso[H2].adp_12 0 -2e-4 14e-4
β₁₃ structure.atom_site_aniso[H2].adp_13 0.001556 -6e-4 19e-4 139.6% ↓
β₂₂ structure.atom_site_aniso[H2].adp_22 0.00673 0.00327 0.00089 51.3% ↓
β₂₃ structure.atom_site_aniso[H2].adp_23 0 5.7e-4 8.3e-4
β₃₃ structure.atom_site_aniso[H2].adp_33 0.01497 0.0159 0.0014 6.4% ↑
β₁₁ structure.atom_site_aniso[H3].adp_11 0.0364 0.0262 0.0042 28.0% ↓
β₁₂ structure.atom_site_aniso[H3].adp_12 0 4e-4 14e-4
β₁₃ structure.atom_site_aniso[H3].adp_13 0.00171 0.0021 0.0020 22.3% ↑
β₂₂ structure.atom_site_aniso[H3].adp_22 0.00741 0.00525 0.00099 29.2% ↓
β₂₃ structure.atom_site_aniso[H3].adp_23 0 -0.00516 0.00085
β₃₃ structure.atom_site_aniso[H3].adp_33 0.01648 0.0191 0.0017 15.6% ↑
β₁₁ structure.atom_site_aniso[N1].adp_11 0.01676 0.0166 0.0013 1.1% ↓
β₁₂ structure.atom_site_aniso[N1].adp_12 0 5.6e-4 4.8e-4
β₁₃ structure.atom_site_aniso[N1].adp_13 7.89e-4 0.00274 0.00054 247.7% ↑
β₂₂ structure.atom_site_aniso[N1].adp_22 0.00341 0.00261 0.00029 23.5% ↓
β₂₃ structure.atom_site_aniso[N1].adp_23 0 6e-5 25e-5
β₃₃ structure.atom_site_aniso[N1].adp_33 0.00759 0.00844 0.00043 11.2% ↑
β₁₁ structure.atom_site_aniso[O1].adp_11 0.0242 0.0240 0.0022 0.9% ↓
β₁₂ structure.atom_site_aniso[O1].adp_12 0 0.00449 0.00065
β₁₃ structure.atom_site_aniso[O1].adp_13 0.001139 0.00632 0.00099 454.8% ↑
β₂₂ structure.atom_site_aniso[O1].adp_22 0.00493 0.00281 0.00049 42.9% ↓
β₂₃ structure.atom_site_aniso[O1].adp_23 0 6.9e-4 4.0e-4
β₃₃ structure.atom_site_aniso[O1].adp_33 0.01096 0.01343 0.00074 22.6% ↑
β₁₁ structure.atom_site_aniso[O2].adp_11 0.0254 0.0109 0.0018 57.0% ↓
β₁₂ structure.atom_site_aniso[O2].adp_12 0 -0.00174 0.00065
β₁₃ structure.atom_site_aniso[O2].adp_13 0.001195 -0.00133 0.00093 211.0% ↓
β₂₂ structure.atom_site_aniso[O2].adp_22 0.00517 0.00363 0.00049 29.8% ↓
β₂₃ structure.atom_site_aniso[O2].adp_23 0 -0.00155 0.00047
β₃₃ structure.atom_site_aniso[O2].adp_33 0.01149 0.01827 0.00093 59.0% ↑
β₁₁ structure.atom_site_aniso[O3].adp_11 0.0193 0.0214 0.0022 10.6% ↑
β₁₂ structure.atom_site_aniso[O3].adp_12 0 4.4e-4 6.4e-4
β₁₃ structure.atom_site_aniso[O3].adp_13 9.10e-4 0.00246 0.00089 170.7% ↑
β₂₂ structure.atom_site_aniso[O3].adp_22 0.00394 0.00407 0.00045 3.4% ↑
β₂₃ structure.atom_site_aniso[O3].adp_23 0 -8.2e-4 3.4e-4
β₃₃ structure.atom_site_aniso[O3].adp_33 0.00875 0.00713 0.00065 18.5% ↓
β₁₁ structure.atom_site_aniso[S1].adp_11 0.0123 0.0061 0.0029 50.4% ↓
β₁₂ structure.atom_site_aniso[S1].adp_12 0 4.5e-4 9.9e-4
β₁₃ structure.atom_site_aniso[S1].adp_13 5.78e-4 0.0019 0.0015 229.4% ↑
β₂₂ structure.atom_site_aniso[S1].adp_22 0.0025 0.00133 0.00070 46.7% ↓
β₂₃ structure.atom_site_aniso[S1].adp_23 0 -3.6e-4 6.1e-4
β₃₃ structure.atom_site_aniso[S1].adp_33 0.00556 0.0087 0.0013 57.2% ↑
x structure.atom_sites[C1].fract_x 0.34023 0.34057 0.00083 0.1% ↑
y structure.atom_sites[C1].fract_y 0.43773 0.43815 0.00035 0.1% ↑
z structure.atom_sites[C1].fract_z 0.20025 0.19980 0.00043 0.2% ↓
x structure.atom_sites[C2].fract_x 0.20790 0.20813 0.00090 0.1% ↑
y structure.atom_sites[C2].fract_y 0.55619 0.55567 0.00034 0.1% ↓
z structure.atom_sites[C2].fract_z 0.17999 0.18096 0.00043 0.5% ↑
x structure.atom_sites[H11].fract_x 0.54030 0.5403 0.0018
y structure.atom_sites[H11].fract_y 0.44420 0.44323 0.00086 0.2% ↓
z structure.atom_sites[H11].fract_z 0.23560 0.2353 0.0011 0.1% ↓
x structure.atom_sites[H12].fract_x 0.32550 0.3205 0.0019 1.5% ↓
y structure.atom_sites[H12].fract_y 0.39210 0.39081 0.00075 0.3% ↓
z structure.atom_sites[H12].fract_z 0.08050 0.08149 0.00093 1.2% ↑
x structure.atom_sites[H1].fract_x 0.17950 0.1702 0.0018 5.2% ↓
y structure.atom_sites[H1].fract_y 0.59990 0.59952 0.00079 0.1% ↓
z structure.atom_sites[H1].fract_z 0.43200 0.43200 0.00099
x structure.atom_sites[H21].fract_x 0.28340 0.2841 0.0020 0.3% ↑
y structure.atom_sites[H21].fract_y 0.60030 0.59969 0.00081 0.1% ↓
z structure.atom_sites[H21].fract_z 0.07710 0.07587 0.00094 1.6% ↓
x structure.atom_sites[H22].fract_x 0.00320 0.0017 0.0020 48.3% ↓
y structure.atom_sites[H22].fract_y 0.54720 0.54758 0.00086 0.1% ↑
z structure.atom_sites[H22].fract_z 0.16390 0.1645 0.0011 0.4% ↑
x structure.atom_sites[H2].fract_x 0.19150 0.1941 0.0018 1.3% ↑
y structure.atom_sites[H2].fract_y 0.70750 0.70902 0.00084 0.2% ↑
z structure.atom_sites[H2].fract_z 0.30770 0.30624 0.00099 0.5% ↓
x structure.atom_sites[H3].fract_x 0.45370 0.4524 0.0019 0.3% ↓
y structure.atom_sites[H3].fract_y 0.63400 0.63471 0.00079 0.1% ↑
z structure.atom_sites[H3].fract_z 0.36290 0.3610 0.0011 0.5% ↓
x structure.atom_sites[N1].fract_x 0.26359 0.26437 0.00066 0.3% ↑
y structure.atom_sites[N1].fract_y 0.63009 0.62992 0.00027
z structure.atom_sites[N1].fract_z 0.33238 0.33152 0.00035 0.3% ↓
x structure.atom_sites[O1].fract_x 0.33830 0.33890 0.00089 0.2% ↑
y structure.atom_sites[O1].fract_y 0.24191 0.24191 0.00043
z structure.atom_sites[O1].fract_z 0.35398 0.35348 0.00052 0.1% ↓
x structure.atom_sites[O2].fract_x -0.06340 -0.06415 0.00083 1.2% ↓
y structure.atom_sites[O2].fract_y 0.33843 0.33864 0.00050 0.1% ↑
z structure.atom_sites[O2].fract_z 0.29050 0.29152 0.00058 0.4% ↑
x structure.atom_sites[O3].fract_x 0.23390 0.23276 0.00082 0.5% ↓
y structure.atom_sites[O3].fract_y 0.41042 0.40992 0.00046 0.1% ↓
z structure.atom_sites[O3].fract_z 0.51082 0.51105 0.00044
x structure.atom_sites[S1].fract_x 0.20280 0.2030 0.0014 0.1% ↑
y structure.atom_sites[S1].fract_y 0.34798 0.34694 0.00075 0.3% ↓
z structure.atom_sites[S1].fract_z 0.35120 0.35134 0.00086
- 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-tof_taurine-senju --output sc-neut-tof_taurine-senju.html