Table 3. Structure-mining results for the BaTiO3 nanoparticle X-ray data using heuristic 1 from the COD.
See the caption of Table 2 ▸ for an explanation of the entries.
| No. | Rw | s.g. | Ba U iso (Å2) | Ti U iso (Å2) | O U iso (Å2) | a i (Å) | a r (Å) | b i (Å) | b r (Å) | c i (Å) | c r (Å) | DB ID |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | 0.143 | Amm2 | 0.0021 | 0.0080 | 0.0181 | 5.67 | 5.67 | 5.69 | 5.76 | 3.98 | 3.99 | 9014492 |
| 21 | 0.144 | Amm2 | 0.0020 | 0.0087 | 0.0178 | 5.67 | 5.67 | 5.69 | 5.76 | 3.98 | 3.99 | 9014627 |
| 22 | 0.145 | Amm2 | 0.0020 | 0.0091 | 0.0175 | 5.67 | 5.67 | 5.69 | 5.76 | 3.99 | 3.99 | 9014645 |
| 26 | 0.146 | Amm2 | 0.0020 | 0.0094 | 0.0168 | 5.67 | 5.67 | 5.68 | 5.76 | 3.99 | 3.99 | 9014774 |
| 30 | 0.148 | Amm2 | 0.0020 | 0.0100 | 0.0179 | 5.67 | 5.67 | 5.69 | 5.76 | 3.98 | 3.99 | 9016084 |
| 33 | 0.151 | Amm2 | 0.0025 | 0.0083 | 0.0070 | 5.68 | 5.68 | 5.69 | 5.75 | 3.99 | 3.99 | 9016638 |
| 2 | 0.156 |
|
0.0027 | 0.0064 | 0.0116 | 3.99 | 4.00 | — | — | 4.04 | 4.07 | 1513252 |
| 8 | 0.162 |
|
0.0026 | 0.0086 | 0.0162 | 4.00 | 4.00 | — | — | 4.02 | 4.07 | 2100858 |
| 0 | 0.162 |
|
0.0026 | 0.0086 | 0.0162 | 4.00 | 4.00 | — | — | 4.02 | 4.07 | 1507756 |
| 31 | 0.163 |
|
0.0027 | 0.0076 | 0.0163 | 5.65 | 5.66 | — | — | 6.96 | 7.05 | 9016152 |
| 29 | 0.163 |
|
0.0028 | 0.0054 | 0.0029 | 5.62 | 5.63 | 5.64 | 5.70 | 4.01 | 4.06 | 9015715 |
| 28 | 0.163 |
|
0.0027 | 0.0077 | 0.0161 | 5.65 | 5.66 | — | — | 6.95 | 7.05 | 9015616 |
| 27 | 0.163 |
|
0.0027 | 0.0079 | 0.0160 | 5.65 | 5.66 | — | — | 6.95 | 7.05 | 9015236 |
| 25 | 0.164 |
|
0.0027 | 0.0082 | 0.0160 | 5.66 | 5.66 | — | — | 6.95 | 7.05 | 9014756 |
| 17 | 0.164 |
|
0.0027 | 0.0083 | 0.0158 | 5.66 | 5.66 | — | — | 6.96 | 7.05 | 9014179 |
| 24 | 0.164 |
|
0.0026 | 0.0084 | 0.0153 | 5.65 | 5.66 | — | — | 6.95 | 7.05 | 9014743 |
| 16 | 0.164 |
|
0.0026 | 0.0085 | 0.0157 | 5.66 | 5.66 | — | — | 6.95 | 7.05 | 9014074 |
| 18 | 0.165 |
|
0.0026 | 0.0087 | 0.0150 | 5.65 | 5.66 | — | — | 6.95 | 7.05 | 9014230 |
| 32 | 0.166 |
|
0.0026 | 0.0091 | 0.0149 | 5.65 | 5.66 | — | — | 6.96 | 7.05 | 9016624 |
| 3 | 0.166 |
|
0.0026 | 0.0096 | 0.0151 | 3.99 | 4.00 | — | — | 4.03 | 4.07 | 1525437 |
| 9 | 0.166 |
|
0.0026 | 0.0097 | 0.0158 | 4.00 | 4.00 | — | — | 4.02 | 4.07 | 2100859 |
| 4 | 0.168 |
|
0.0026 | 0.0095 | 0.0151 | 3.98 | 3.99 | 4.01 | 4.01 | 4.02 | 4.07 | 1540757 |
| 23 | 0.169 |
|
0.0026 | 0.0103 | 0.0163 | 4.00 | 4.00 | — | — | 4.02 | 4.07 | 9014668 |
| 11 | 0.170 |
|
0.0026 | 0.0105 | 0.0174 | 4.00 | 4.00 | — | — | 4.02 | 4.07 | 2100861 |
| 10 | 0.170 |
|
0.0026 | 0.0105 | 0.0174 | 4.00 | 4.00 | — | — | 4.02 | 4.07 | 2100860 |
| 15 | 0.210 |
|
0.0046 | 0.0132 | 0.0172 | 3.97 | 4.02 | — | — | — | — | 5910149 |
| 1 | 0.210 |
|
0.46 | 0.0132 | 0.0172 | 4.01 | 4.02 | — | — | — | — | 1507757 |
| 13 | 0.210 |
|
0.0046 | 0.0132 | 0.0172 | 4.01 | 4.02 | — | — | — | — | 2100863 |
| 12 | 0.210 |
|
0.0046 | 0.0132 | 0.0172 | 4.01 | 4.02 | — | — | — | — | 2100862 |
| 5 | 0.210 |
|
0.0046 | 0.0132 | 0.0172 | 4.00 | 4.02 | — | — | — | — | 1542140 |
| 14 | 0.210 |
|
0.0046 | 0.0132 | 0.0172 | 4.03 | 4.02 | — | — | — | — | 4124842 |
| 6 | 0.367 |
|
0.0058 | 0.0126 | 0.0799 | 4.08 | 4.02 | — | — | — | — | 1542189 |
| 7 | 0.573 |
|
0.0070 | 0.0041 | 0.0469 | 5.72 | 5.69 | — | — | 13.96 | 13.97 | 2009488 |
| 19 | 0.708 |
|
0.0042 | 0.2490 | 0.0479 | 3.99 | 4.04 | — | — | 4.03 | 3.98 | 9014273 |