SiO2
(mv_id: mp-6930)

Number of Elements 2
Chemical system O-Si
Number of sites 9
M3GNet IAP Relaxation Results
Relaxed energy -71.1348 eV
Relaxed Ehull 0.0124 eV/atom
Property Predictions
Property Value Units Model
E_g 4.7490 eV dft vmatbench_0.0.1.0
E_g 4.7585 eV m3gnet vmatbench_0.0.1.0
e_above_hull_from_E_f -0.0038 eV/atom dft vmatbench_0.0.1.0
e_above_hull_from_E_f -0.0044 eV/atom m3gnet vmatbench_0.0.1.0
K 33.3325 GPa dft vmatbench_0.0.1.0
K 33.3793 GPa m3gnet vmatbench_0.0.1.0
G 25.4528 GPa dft vmatbench_0.0.1.0
G 25.4747 GPa m3gnet vmatbench_0.0.1.0
metal_prob 0.0011 None dft vmatbench_0.0.1.0
metal_prob 0.0011 None m3gnet vmatbench_0.0.1.0
E_f -3.2716 eV/atom dft vmatbench_0.0.1.0
E_f -3.2722 eV/atom m3gnet vmatbench_0.0.1.0
E_g_exp 6.6604 eV dft-4fi-megnet vmf_2020.pbe_gllb_hse_exp_disorder
E_g_exp 6.6643 eV m3gnet-4fi-megnet vmf_2020.pbe_gllb_hse_exp_disorder
E_g_hse 7.1070 eV dft-4fi-megnet vmf_2020.pbe_gllb_hse_exp_disorder
E_g_hse 7.1091 eV m3gnet-4fi-megnet vmf_2020.pbe_gllb_hse_exp_disorder
Relaxed lattice parameters
a 5.0304
b 5.0304
c 5.5094
alpha 90.0000
beta 90.0000
gamma 120.0001
Relaxed coordinates
Species a b c
Si 0.5226 0.5226 -0.0000
Si 0.4774 -0.0000 0.6667
Si -0.0000 0.4774 0.3333
O 0.5849 0.8392 0.8706
O 0.1608 0.7458 0.5373
O 0.2542 0.4151 0.2040
O 0.8392 0.5849 0.1294
O 0.7458 0.1608 0.4627
O 0.4151 0.2542 0.7960
Source
Parent ICSD_IDs [162490, 62409, 168350, 16336, 168352, 155251, 173227, 27832, 62408, 166602, 155247, 62405, 41471, 62411, 16334, 41475, 89279, 71396, 98629, 34636, 41412, 647436, 41476, 162611, 100346, 41474, 173226, 71394, 70006, 155249, 100343, 16333, 155241, 56608, 89278, 647406, 27834, 168355, 27833, 83849, 100342, 26429, 89277, 29210, 156197, 155248, 89283, 70005, 16331, 155242, 162609, 31228, 168354, 71395, 41447, 41414, 62406, 156198, 98628, 73071, 34644, 166601, 70007, 171573, 166603, 41473, 100344, 62404, 89282, 27831, 89276, 16332, 41672, 155250, 62407, 647410, 162610, 93093, 89281, 162608, 100341, 41469, 41446, 89280, 174, 647435, 62410, 100345, 156196, 27826, 71393, 16335, 168351, 93094, 155243, 168353, 41472, 71392, 18172]
Substitution {}