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Information card for entry 20001967
Preview
Coordinates | 20001967.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H16 O2 |
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Calculated formula | C18 H16 O2 |
Title of publication | Accelerated materials property predictions and design using motif-based fingerprints |
Authors of publication | Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Ramprasad, Rampi |
Journal of publication | Physical Review B |
Year of publication | 2015 |
Journal volume | 92 |
Journal issue | 1 |
a | 9.23356243679172 Å |
b | 7.38436291823479 Å |
c | 5.66904184926315 Å |
α | 87.143° |
β | 108.072° |
γ | 58.8655° |
Cell volume | 303.857 Å3 |
Number of distinct elements | 3 |
Hermann-Mauguin symmetry space group | P 1 |
Hall symmetry space group | P 1 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
1564 (current) | 2016-03-14 | cif/20/00/ Adding details of computational setup to the supplementary material of Huan et al. (2015). |
20001967.cif |
1563 | 2016-03-14 | cif/20/00/ Parsing out values of dielectric constant and putting them in _dft_dielectric_constant for supplementary material of Huan et al. (2015). |
20001967.cif |
1561 | 2016-03-14 | cif/20/00/ Parsing out values of band gap and putting them in _dft_band_gap for supplementary material of Huan et al. (2015). |
20001967.cif |
1559 | 2016-03-14 | cif/ Adding structures of 20001806, 20001807, 20001808, 20001809, 20001810, 20001811, 20001812, 20001813, 20001814, 20001815, 20001816, 20001817, 20001818, 20001819, 20001820, 20001821, 20001822, 20001823, 20001824, 20001825, 20001826, 20001827, 20001828, 20001829, 20001830, 20001831, 20001832, 20001833, 20001834, 20001835, 20001836, 20001837, 20001838, 20001839, 20001840, 20001841, 20001842, 20001843, 20001844, 20001845, 20001846, 20001847, 20001848, 20001849, 20001850, 20001851, 20001852, 20001853, 20001854, 20001855, 20001856, 20001857, 20001858, 20001859, 20001860, 20001861, 20001862, 20001863, 20001864, 20001865, 20001866, 20001867, 20001868, 20001869, 20001870, 20001871, 20001872, 20001873, 20001874, 20001875, 20001876, 20001877, 20001878, 20001879, 20001880, 20001881, 20001882, 20001883, 20001884, 20001885, 20001886, 20001887, 20001888, 20001889, 20001890, 20001891, 20001892, 20001893, 20001894, 20001895, 20001896, 20001897, 20001898, 20001899, 20001900, 20001901, 20001902, 20001903, 20001904, 20001905, 20001906, 20001907, 20001908, 20001909, 20001910, 20001911, 20001912, 20001913, 20001914, 20001915, 20001916, 20001917, 20001918, 20001919, 20001920, 20001921, 20001922, 20001923, 20001924, 20001925, 20001926, 20001927, 20001928, 20001929, 20001930, 20001931, 20001932, 20001933, 20001934, 20001935, 20001936, 20001937, 20001938, 20001939, 20001940, 20001941, 20001942, 20001943, 20001944, 20001945, 20001946, 20001947, 20001948, 20001949, 20001950, 20001951, 20001952, 20001953, 20001954, 20001955, 20001956, 20001957, 20001958, 20001959, 20001960, 20001961, 20001962, 20001963, 20001964, 20001965, 20001966, 20001967, 20001968, 20001969, 20001970, 20001971, 20001972, 20001973, 20001974, 20001975, 20001976, 20001977, 20001978, 20001979, 20001980, 20001981, 20001982, 20001983, 20001984, 20001985, 20001986, 20001987, 20001988, 20001989, 20001990, 20001991, 20001992, 20001993, 20001994, 20001995, 20001996, 20001997, 20001998, 20001999, 20002000, 20002001, 20002002, 20002003, 20002004, 20002005, 20002006, 20002007, 20002008, 20002009, 20002010, 20002011, 20002012, 20002013, 20002014, 20002015, 20002016, 20002017, 20002018, 20002019, 20002020 via cif-deposit CGI script. |
20001967.cif |
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Users of the data should acknowledge the original authors of the
structural data.