Theoretical Crystallography Open Database

Information card for entry 20001968

20001967 << 20001968 >> 20001969

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Coordinates	20001968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 O4
Calculated formula	C6 H8 O4
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	4.8325727722271 Å
b	4.74933102316456 Å
c	6.07357717547588 Å
α	89.9894°
β	106.074°
γ	89.9993°
Cell volume	133.948 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 F_obs	No

Version history

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).	20001968.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).	20001968.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).	20001968.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.	20001968.cif