Cubic perovskite · Simulated pattern without measured data
| Short name | pd-neut-cwl_lbco_simulation |
| Structures | lbco |
| Experiments | hrpt |
| Generated | 2026-11-10 22:14 UTC |
| Framework | edi 0.0.0-dev |
| Calculator | crysta |
| minimizer | crysta |
| max iterations | 50 |
| stop rule | Shift/s.u. |
| tolerance | crysta's default |
| mode | Single experiment |
| Overall status | Not fitted yet |
| name | P m -3 m |
| number | 221 |
| Crystal system | cubic |
| a | 3.8800 Å |
| b | 3.8800 Å |
| c | 3.8800 Å |
| α | 90 deg |
| β | 90 deg |
| γ | 90 deg |
| id | type | x | y | z | WP | occ | B iso (Ų) | ADP type |
|---|---|---|---|---|---|---|---|---|
| La | La | 0 | 0 | 0 | 1a | 0.5000 | 0.500 | Biso |
| Ba | Ba | 0 | 0 | 0 | 1a | 0.5000 | 0.500 | Biso |
| Co | Co | 1/2 | 1/2 | 1/2 | 1b | 1.0000 | 0.500 | Biso |
| O | O | 0 | 1/2 | 1/2 | 3c | 1.0000 | 0.500 | Biso |
| sample form | Powder |
| beam mode | Constant wavelength |
| probe | Neutron |
| scattering type | Bragg |
| Points | 3001 |
| 2θ min | 10.0000 deg |
| 2θ max | 160.0000 deg |
| 2θ step | 0.0500 deg |
| Wavelength | 1.49400 Å |
| 2θ offset | 0.0000 deg |
| profile | Thompson-Cox-Hastings pseudo-Voigt (TCH) |
| U | 0.1 deg² |
| V | -0.1 deg² |
| W | 0.1 deg² |
| X | 0 deg |
| Y | 0.1 deg |
| type | Line segment |
| position (µs) | intensity |
|---|---|
| 10 | 20 |
| 160 | 20 |
| structure | scale |
|---|---|
| lbco | 10 |
| structure | d (Å) | sin θ/λ (1/Å) | h | k | l | F calc | F² calc | 2θ (deg) |
|---|---|---|---|---|---|---|---|---|
| lbco | 3.8800 | 0.12887 | 1 | 0 | 0 | 0.163 | 0.026 | 22.200 |
| lbco | 2.7436 | 0.18224 | 1 | 1 | 0 | 0.329 | 0.108 | 31.599 |
| lbco | 2.2401 | 0.22320 | 1 | 1 | 1 | 2.105 | 4.429 | 38.958 |
| lbco | 1.9400 | 0.25773 | 2 | 0 | 0 | 2.569 | 6.599 | 45.294 |
| lbco | 1.7352 | 0.28815 | 2 | 1 | 0 | 0.157 | 0.025 | 50.999 |
| lbco | 1.5840 | 0.31566 | 2 | 1 | 1 | 0.318 | 0.101 | 56.275 |
| lbco | 1.3718 | 0.36449 | 2 | 2 | 0 | 2.485 | 6.175 | 65.987 |
| lbco | 1.2933 | 0.38660 | 3 | 0 | 0 | 0.152 | 0.023 | 70.561 |
| lbco | 1.2933 | 0.38660 | 2 | 2 | 1 | 0.152 | 0.023 | 70.561 |
| lbco | 1.2270 | 0.40751 | 3 | 1 | 0 | 0.308 | 0.095 | 75.008 |
| lbco | 1.1699 | 0.42740 | 3 | 1 | 1 | 1.969 | 3.878 | 79.365 |
| lbco | 1.1201 | 0.44640 | 2 | 2 | 2 | 2.404 | 5.778 | 83.661 |
| lbco | 1.0761 | 0.46463 | 3 | 2 | 0 | 0.147 | 0.022 | 87.921 |
| lbco | 1.0370 | 0.48217 | 3 | 2 | 1 | 0.297 | 0.088 | 92.169 |
| lbco | 0.9700 | 0.51546 | 4 | 0 | 0 | 2.325 | 5.407 | 100.726 |
| lbco | 0.9410 | 0.53133 | 4 | 1 | 0 | 0.142 | 0.020 | 105.085 |
| lbco | 0.9410 | 0.53133 | 3 | 2 | 2 | 0.142 | 0.020 | 105.085 |
| lbco | 0.9145 | 0.54673 | 4 | 1 | 1 | 0.288 | 0.083 | 109.535 |
| lbco | 0.9145 | 0.54673 | 3 | 3 | 0 | 0.288 | 0.083 | 109.535 |
| lbco | 0.8901 | 0.56171 | 3 | 3 | 1 | 1.843 | 3.396 | 114.112 |
| lbco | 0.8676 | 0.57631 | 4 | 2 | 0 | 2.249 | 5.059 | 118.858 |
| lbco | 0.8467 | 0.59054 | 4 | 2 | 1 | 0.138 | 0.019 | 123.833 |
| lbco | 0.8272 | 0.60444 | 3 | 3 | 2 | 0.278 | 0.077 | 129.117 |
| lbco | 0.7920 | 0.63131 | 4 | 2 | 2 | 2.176 | 4.734 | 141.185 |
| lbco | 0.7760 | 0.64433 | 5 | 0 | 0 | 0.133 | 0.018 | 148.573 |
| lbco | 0.7760 | 0.64433 | 4 | 3 | 0 | 0.133 | 0.018 | 148.573 |
| lbco | 0.7609 | 0.65709 | 5 | 1 | 0 | 0.269 | 0.072 | 158.039 |
| lbco | 0.7609 | 0.65709 | 4 | 3 | 1 | 0.269 | 0.072 | 158.039 |
No correlations yet