[Wed Jun 07 16:56:52 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Geometry optimization (atom positions) VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Van der Waals interactions are added by means of a forcefield (DFT+D2 approach of S. Grimme). Since no magnetic moments are in the model, this is a non-magnetic calculation using 'accurate' precision and a user-defined planewave cutoff energy of 700.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and real space projection operators. The requested k-spacing is 0.4 per Angstrom, which leads to a 2x1x1 mesh. This corresponds to actual k-spacings of 0.328 x 0.247 x 0.224 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using Gaussian smearing with a width of 0.05 eV. Other non-default parameters: Number of steps is 800 ========================================== Using version 4.0 GGA-PBE / PAW potentials: Mg PAW_PBE Mg 13Apr2007 S PAW_PBE S 06Sep2000 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 K sv PAW_PBE K_sv 06Sep2000 Cl PAW_PBE Cl 06Sep2000 There are 2 symmetry-unique k-points The plane wave cutoff is 700.00 eV VASP energy: -1372.451635 eV for K16Mg16S16Cl16O108H88 cell Non-dispersive: -1351.750895 eV Van der Waals: -20.700740 eV Initial VASP energy: -1371.661400 eV for K16Mg16S16Cl16O108H88 cell Relaxation energy: -0.790235 eV gained after 325 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)4 ----------------- ----------------- VASP Energy -343.112909 -1372.451635 eV = -33105.355 -132421.420 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.601830 b 25.553100 c 28.000000 alpha 90.000000 beta 90.000000 gamma 94.734500 Volume 6846.541331 Ang^3 Density: 0.949 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: -236.000 MPa = -2.360 kbar XX YY ZZ YZ XZ XY Stress: 165.797 401.655 140.444 4.639 17.450 -162.241 MPa = 1.658 4.017 1.404 0.046 0.175 -1.622 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- Mg1 0.2810 0.5936 0.3660 0.2661 0.5941 0.3680 S2 0.5000 0.5132 0.3388 0.4866 0.5145 0.3392 O1 0.5889 0.5608 0.3233 0.5715 0.5628 0.3231 O4 0.5531 0.4970 0.3877 0.5468 0.4981 0.3870 O5 0.3536 0.5290 0.3454 0.3402 0.5293 0.3481 O6 0.5049 0.4696 0.3060 0.4892 0.4714 0.3059 O9 0.8271 0.5312 0.3692 0.8169 0.5335 0.3652 H5 0.9119 0.5155 0.3785 0.9017 0.5238 0.3808 H6 0.7468 0.5085 0.3816 0.7376 0.5108 0.3785 K1 0.9994 0.3106 0.3276 0.9887 0.3116 0.3286 K2 0.5816 0.3890 0.3686 0.5786 0.3904 0.3684 K3 0.6647 0.2619 0.5030 0.6634 0.2613 0.5043 K4 0.3648 0.7442 0.4026 0.3604 0.7472 0.3986 K5 0.6190 0.1009 0.6741 0.6342 0.1040 0.6718 Mg2 0.0147 0.2483 0.4538 0.0128 0.2460 0.4531 Mg3 0.2810 0.0936 0.3660 0.2661 0.0941 0.3680 Mg4 0.2435 0.3982 0.5702 0.2466 0.3974 0.5709 Mg5 0.7540 0.6015 0.3514 0.7393 0.6039 0.3492 S4 0.9672 0.3111 0.5594 0.9720 0.3090 0.5588 S5 0.0511 0.6791 0.3497 0.0413 0.6795 0.3474 S6 0.9311 0.1669 0.7110 0.9430 0.1665 0.7125 S7 0.5000 0.0132 0.3388 0.4866 0.0145 0.3392 S8 0.4839 0.3731 0.4907 0.4870 0.3731 0.4908 S10 0.5286 0.6306 0.4304 0.5197 0.6323 0.4310 Cl1 0.2542 0.3847 0.3691 0.2533 0.3821 0.3695 Cl2 0.8961 0.4072 0.4008 0.8920 0.4044 0.4020 Cl3 0.3765 0.2355 0.5578 0.3693 0.2371 0.5591 Cl5 0.6596 0.7718 0.3439 0.6548 0.7725 0.3443 Cl6 0.3235 0.1408 0.6558 0.3343 0.1413 0.6568 O11 0.5889 0.0608 0.3233 0.5715 0.0628 0.3231 O12 0.5681 0.3629 0.5339 0.5732 0.3626 0.5336 O13 0.4421 0.6407 0.3873 0.4247 0.6416 0.3899 O16 0.0697 0.3538 0.5440 0.0792 0.3506 0.5442 O17 0.9495 0.6359 0.3690 0.9362 0.6375 0.3669 O18 0.0522 0.1607 0.7434 0.0643 0.1599 0.7447 O20 0.8256 0.3300 0.5638 0.8324 0.3298 0.5621 O21 0.1883 0.6562 0.3436 0.1746 0.6544 0.3397 O22 0.7977 0.1559 0.7364 0.8096 0.1560 0.7378 O23 0.0090 0.2896 0.6068 0.0100 0.2868 0.6059 O24 0.0012 0.6992 0.3043 -0.0094 0.7010 0.3027 O25 0.9443 0.2204 0.6892 0.9585 0.2201 0.6908 O26 0.5531 0.9970 0.3877 0.5468 0.9981 0.3870 O27 0.5464 0.4231 0.4674 0.5494 0.4233 0.4677 O28 0.4678 0.5813 0.4533 0.4691 0.5822 0.4545 O29 0.3536 0.0290 0.3454 0.3402 0.0293 0.3481 O30 0.3372 0.3802 0.5056 0.3413 0.3802 0.5065 O31 0.6756 0.6241 0.4144 0.6646 0.6285 0.4117 O32 0.9626 0.2668 0.5248 0.9652 0.2649 0.5239 O33 0.0675 0.7225 0.3854 0.0644 0.7219 0.3839 O34 0.9378 0.1287 0.6698 0.9483 0.1281 0.6714 O35 0.5049 0.9696 0.3060 0.4892 0.9714 0.3059 O36 0.4888 0.3299 0.4563 0.4905 0.3300 0.4563 O37 0.5272 0.6749 0.4635 0.5196 0.6763 0.4645 O39 0.2870 0.4790 0.4436 0.2898 0.4785 0.4439 O42 0.8626 0.2931 0.4263 0.8571 0.2902 0.4274 O43 0.1696 0.7023 0.4797 0.1724 0.7012 0.4776 O44 0.8244 0.0434 0.7319 0.8326 0.0419 0.7321 O46 0.3037 0.3350 0.6085 0.3316 0.3389 0.6120 O47 0.7335 0.6615 0.3048 0.7202 0.6636 0.3022 O48 0.2639 0.2354 0.7293 0.2749 0.2335 0.7285 O49 0.8271 0.0312 0.3692 0.8169 0.0335 0.3652 O50 0.8058 0.4314 0.5027 0.8101 0.4323 0.5034 O51 0.1167 0.5661 0.4054 0.1004 0.5725 0.4094 O53 0.1638 0.3098 0.4478 0.1600 0.3083 0.4484 O54 0.8662 0.6881 0.4626 0.8684 0.6840 0.4626 O55 0.1135 0.0615 0.7287 0.1250 0.0607 0.7296 O56 0.2939 0.2864 0.3134 0.2703 0.2865 0.3079 H9 0.2689 0.4559 0.4155 0.2717 0.4558 0.4157 H10 0.2389 0.4601 0.4702 0.2381 0.4604 0.4701 H13 0.7924 0.2816 0.4012 0.7866 0.2792 0.4022 H14 0.2393 0.7155 0.5043 0.2398 0.7156 0.5023 H15 0.7380 0.0180 0.7305 0.7498 0.0149 0.7304 H17 0.8777 0.3324 0.4220 0.8721 0.3295 0.4236 H18 0.1463 0.6648 0.4872 0.1493 0.6641 0.4865 H19 0.8021 0.0767 0.7466 0.8067 0.0744 0.7471 H21 0.3465 0.3070 0.5905 0.3448 0.3057 0.5943 H22 0.6825 0.6912 0.3163 0.6719 0.6937 0.3144 H23 0.3105 0.2164 0.7042 0.3210 0.2131 0.7042 H25 0.2194 0.3171 0.6227 0.2701 0.3286 0.6394 H26 0.8283 0.6782 0.2974 0.8155 0.6799 0.2949 H27 0.1881 0.2088 0.7395 0.1973 0.2076 0.7392 H28 0.9119 0.0155 0.3785 0.9017 0.0238 0.3808 H29 0.8724 0.4204 0.4783 0.8734 0.4202 0.4783 H30 0.0413 0.5903 0.4020 0.0266 0.5967 0.4024 H31 0.7468 0.0085 0.3816 0.7376 0.0108 0.3785 H32 0.7153 0.4276 0.4847 0.7180 0.4279 0.4863 H33 0.1262 0.5577 0.4395 0.1070 0.5688 0.4446 H35 0.1847 0.3348 0.4204 0.1829 0.3338 0.4216 H36 0.8448 0.6713 0.4940 0.8449 0.6683 0.4942 H37 0.0643 0.0443 0.7557 0.0773 0.0434 0.7567 H39 0.2047 0.3293 0.4754 0.1958 0.3273 0.4770 H40 0.8085 0.6667 0.4395 0.8033 0.6652 0.4398 H41 0.1120 0.1001 0.7358 0.1233 0.0993 0.7365 H42 0.3059 0.3229 0.3257 0.2908 0.3228 0.3201 H43 0.3756 0.2814 0.2939 0.3329 0.2822 0.2812 K6 0.9994 0.8106 0.3276 0.9887 0.8116 0.3286 K7 0.0668 0.6849 0.5954 0.0699 0.6843 0.5959 K9 0.5816 0.8890 0.3686 0.5786 0.8904 0.3684 K10 0.4259 0.6154 0.5475 0.4275 0.6164 0.5485 K11 0.6647 0.7619 0.5030 0.6634 0.7613 0.5043 K12 0.3648 0.2442 0.4026 0.3604 0.2472 0.3986 K13 0.6190 0.6009 0.6741 0.6342 0.6040 0.6718 K14 0.2960 0.4988 0.6781 0.3079 0.4968 0.6790 Mg6 0.9372 0.2971 0.6740 0.9538 0.2968 0.6736 Mg7 0.4976 0.5014 0.4578 0.4989 0.5018 0.4580 Mg8 0.0147 0.7483 0.4538 0.0128 0.7460 0.4531 Mg9 0.9583 0.5489 0.6734 0.9685 0.5474 0.6743 Mg10 0.2435 0.8982 0.5702 0.2466 0.8974 0.5709 Mg11 0.7540 0.1015 0.3514 0.7393 0.1039 0.3492 Mg12 0.7332 0.4014 0.5695 0.7383 0.4001 0.5706 S11 0.9672 0.8111 0.5594 0.9720 0.8090 0.5588 S12 0.0511 0.1791 0.3497 0.0413 0.1795 0.3474 S13 0.9311 0.6669 0.7110 0.9430 0.6665 0.7125 S14 0.9902 0.4245 0.6464 -0.0034 0.4230 0.6484 S15 0.4839 0.8731 0.4907 0.4870 0.8731 0.4908 S17 0.5286 0.1306 0.4304 0.5197 0.1323 0.4310 S18 0.4944 0.4900 0.5761 0.5008 0.4909 0.5767 Cl7 0.2542 0.8847 0.3691 0.2533 0.8821 0.3695 Cl8 0.7613 0.6365 0.5542 0.7607 0.6361 0.5561 Cl9 0.8961 0.9072 0.4008 0.8920 0.9044 0.4020 Cl10 0.1121 0.5858 0.5169 0.1123 0.5866 0.5193 Cl11 0.3765 0.7355 0.5578 0.3693 0.7371 0.5591 Cl13 0.6596 0.2718 0.3439 0.6548 0.2725 0.3443 Cl14 0.3235 0.6408 0.6558 0.3343 0.6413 0.6568 Cl15 0.5746 0.4715 0.7118 0.5933 0.4644 0.7098 O57 0.5681 0.8629 0.5339 0.5732 0.8626 0.5336 O58 0.4421 0.1407 0.3873 0.4247 0.1416 0.3899 O60 0.4042 0.4454 0.5965 0.4060 0.4469 0.5957 O61 0.0697 0.8538 0.5440 0.0792 0.8506 0.5442 O62 0.9495 0.1359 0.3690 0.9362 0.1375 0.3669 O63 0.0522 0.6607 0.7434 0.0643 0.6599 0.7447 O64 0.9159 0.4359 0.6010 0.9131 0.4328 0.6046 O65 0.8256 0.8300 0.5638 0.8324 0.8298 0.5621 O66 0.1883 0.1562 0.3436 0.1746 0.1544 0.3397 O67 0.7977 0.6559 0.7364 0.8096 0.6560 0.7378 O68 0.1358 0.4127 0.6356 0.1428 0.4149 0.6340 O69 0.0090 0.7896 0.6068 0.0100 0.7868 0.6059 O70 0.0012 0.1992 0.3043 -0.0094 0.2010 0.3027 O71 0.9443 0.7204 0.6892 0.9585 0.7201 0.6908 O72 0.9150 0.3781 0.6705 0.9356 0.3761 0.6742 O74 0.5464 0.9231 0.4674 0.5494 0.9233 0.4677 O75 0.4678 0.0813 0.4533 0.4691 0.0822 0.4545 O76 0.4404 0.5037 0.5282 0.4491 0.5062 0.5289 O77 0.3372 0.8802 0.5056 0.3413 0.8802 0.5065 O78 0.6756 0.1241 0.4144 0.6646 0.1285 0.4117 O79 0.6407 0.4736 0.5720 0.6457 0.4733 0.5727 O80 0.9626 0.7668 0.5248 0.9652 0.7649 0.5239 O81 0.0675 0.2225 0.3854 0.0644 0.2219 0.3839 O82 0.9378 0.6287 0.6698 0.9483 0.6281 0.6714 O83 0.9913 0.4701 0.6789 -0.0009 0.4692 0.6805 O84 0.4888 0.8299 0.4563 0.4905 0.8300 0.4563 O85 0.5272 0.1749 0.4635 0.5196 0.1763 0.4645 O87 0.4928 0.5363 0.6072 0.5007 0.5366 0.6087 O88 0.2870 0.9790 0.4436 0.2898 0.9785 0.4439 O89 0.7079 0.5266 0.4754 0.7121 0.5270 0.4739 O91 0.7278 0.7873 0.6729 0.7448 0.7913 0.6745 O92 0.1274 0.8114 0.7025 0.1602 0.8103 0.6950 O93 0.8626 0.7931 0.4263 0.8571 0.7902 0.4274 O94 0.1696 0.2023 0.4797 0.1724 0.2012 0.4776 O95 0.8244 0.5434 0.7319 0.8326 0.5419 0.7321 O96 0.1187 0.5571 0.6233 0.1302 0.5564 0.6252 O97 0.3037 0.8350 0.6085 0.3316 0.8389 0.6120 O98 0.7335 0.1615 0.3048 0.7202 0.1636 0.3022 O99 0.2639 0.7354 0.7293 0.2749 0.7335 0.7285 O100 0.6538 0.3842 0.6383 0.6265 0.3777 0.6337 O102 0.8058 0.9314 0.5027 0.8101 0.9323 0.5034 O103 0.1167 0.0661 0.4054 0.1004 0.0725 0.4094 O104 0.1402 0.4592 0.5376 0.1456 0.4583 0.5365 O105 0.1638 0.8098 0.4478 0.1600 0.8083 0.4484 O106 0.8662 0.1881 0.4626 0.8684 0.1840 0.4626 O107 0.1135 0.5615 0.7287 0.1250 0.5607 0.7296 O108 0.8144 0.5436 0.6201 0.8263 0.5426 0.6204 O109 0.2939 0.7864 0.3134 0.2703 0.7865 0.3079 O110 0.6211 0.7022 0.6292 0.6265 0.7073 0.6290 H44 0.2689 0.9559 0.4155 0.2717 0.9558 0.4157 H45 0.7269 0.5614 0.4894 0.7243 0.5598 0.4920 H46 0.2389 0.9601 0.4702 0.2381 0.9604 0.4701 H47 0.7637 0.5025 0.4932 0.7669 0.5017 0.4908 H49 0.6877 0.7534 0.6583 0.6974 0.7595 0.6588 H50 0.1828 0.8448 0.7004 0.1852 0.8414 0.7141 H51 0.6729 0.8150 0.6602 0.7013 0.8223 0.6620 H52 0.1889 0.7819 0.7133 0.2103 0.7784 0.7096 H53 0.7924 0.7816 0.4012 0.7866 0.7792 0.4022 H54 0.2393 0.2155 0.5043 0.2398 0.2156 0.5023 H55 0.7380 0.5180 0.7305 0.7498 0.5149 0.7304 H56 0.1893 0.5868 0.6331 0.2001 0.5864 0.6346 H57 0.8777 0.8324 0.4220 0.8721 0.8295 0.4236 H58 0.1463 0.1648 0.4872 0.1493 0.1641 0.4865 H59 0.8021 0.5767 0.7466 0.8067 0.5744 0.7471 H60 0.0997 0.5629 0.5890 0.1093 0.5619 0.5911 H61 0.3465 0.8070 0.5905 0.3448 0.8057 0.5943 H62 0.6825 0.1912 0.3163 0.6719 0.1937 0.3144 H63 0.3105 0.7164 0.7042 0.3210 0.7131 0.7042 H64 0.5912 0.4089 0.6525 0.5274 0.3681 0.6256 H66 0.2194 0.8171 0.6227 0.2701 0.8286 0.6394 H67 0.8283 0.1782 0.2974 0.8155 0.1799 0.2949 H68 0.1881 0.7088 0.7395 0.1973 0.7076 0.7392 H69 0.7381 0.3883 0.6590 0.6239 0.4059 0.6586 H71 0.8724 0.9204 0.4783 0.8734 0.9202 0.4783 H72 0.0413 0.0903 0.4020 0.0266 0.0967 0.4024 H73 0.0450 0.4553 0.5512 0.0492 0.4554 0.5487 H74 0.7153 0.9276 0.4847 0.7180 0.9279 0.4863 H75 0.1262 0.0577 0.4395 0.1070 0.0688 0.4446 H76 0.1684 0.4969 0.5375 0.1784 0.4955 0.5383 H77 0.1847 0.8348 0.4204 0.1829 0.8338 0.4216 H78 0.8448 0.1713 0.4940 0.8449 0.1683 0.4942 H79 0.0643 0.5443 0.7557 0.0773 0.5434 0.7567 H80 0.8092 0.5735 0.5979 0.8189 0.5721 0.5979 H81 0.2047 0.8293 0.4754 0.1958 0.8273 0.4770 H82 0.8085 0.1667 0.4395 0.8033 0.1652 0.4398 H83 0.1120 0.6001 0.7358 0.1233 0.5993 0.7365 H84 0.7565 0.5139 0.6055 0.7669 0.5127 0.6068 H85 0.3059 0.8229 0.3257 0.2908 0.8228 0.3201 H86 0.6760 0.6880 0.6029 0.6781 0.6915 0.6029 H88 0.3756 0.7814 0.2939 0.3329 0.7822 0.2812 H89 0.5299 0.7086 0.6152 0.5327 0.7117 0.6163 K15 0.0668 0.1849 0.5954 0.0699 0.1843 0.5959 K17 0.4259 0.1154 0.5475 0.4275 0.1164 0.5485 K18 0.2960 0.9988 0.6781 0.3079 0.9968 0.6790 Mg13 0.9372 0.7971 0.6740 0.9538 0.7968 0.6736 Mg14 0.4976 0.0014 0.4578 0.4989 0.0018 0.4580 Mg15 0.9583 0.0489 0.6734 0.9685 0.0474 0.6743 Mg16 0.7332 0.9014 0.5695 0.7383 0.9001 0.5706 S19 0.9902 0.9245 0.6464 -0.0034 0.9230 0.6484 S20 0.4944 0.9900 0.5761 0.5008 0.9909 0.5767 Cl16 0.7613 0.1365 0.5542 0.7607 0.1361 0.5561 Cl17 0.1121 0.0858 0.5169 0.1123 0.0866 0.5193 Cl18 0.5746 0.9715 0.7118 0.5933 0.9644 0.7098 O112 0.4042 0.9454 0.5965 0.4060 0.9469 0.5957 O113 0.9159 0.9359 0.6010 0.9131 0.9328 0.6046 O114 0.1358 0.9127 0.6356 0.1428 0.9149 0.6340 O115 0.9150 0.8781 0.6705 0.9356 0.8761 0.6742 O117 0.4404 0.0037 0.5282 0.4491 0.0062 0.5289 O118 0.6407 0.9736 0.5720 0.6457 0.9733 0.5727 O119 0.9913 0.9701 0.6789 -0.0009 0.9692 0.6805 O120 0.4928 0.0363 0.6072 0.5007 0.0366 0.6087 O121 0.7079 0.0266 0.4754 0.7121 0.0270 0.4739 O122 0.7278 0.2873 0.6729 0.7448 0.2913 0.6745 O123 0.1274 0.3114 0.7025 0.1602 0.3103 0.6950 O124 0.1187 0.0571 0.6233 0.1302 0.0564 0.6252 O125 0.6538 0.8842 0.6383 0.6265 0.8777 0.6337 O127 0.1402 0.9592 0.5376 0.1456 0.9583 0.5365 O128 0.8144 0.0436 0.6201 0.8263 0.0426 0.6204 O129 0.6211 0.2022 0.6292 0.6265 0.2073 0.6290 H91 0.7269 0.0614 0.4894 0.7243 0.0598 0.4920 H92 0.7637 0.0025 0.4932 0.7669 0.0017 0.4908 H93 0.6877 0.2534 0.6583 0.6974 0.2595 0.6588 H94 0.1828 0.3448 0.7004 0.1852 0.3414 0.7141 H95 0.6729 0.3150 0.6602 0.7013 0.3223 0.6620 H96 0.1889 0.2819 0.7133 0.2103 0.2784 0.7096 H97 0.1893 0.0868 0.6331 0.2001 0.0864 0.6346 H98 0.0997 0.0629 0.5890 0.1093 0.0619 0.5911 H99 0.5912 0.9089 0.6525 0.5274 0.8681 0.6256 H101 0.7381 0.8883 0.6590 0.6239 0.9059 0.6586 H103 0.0450 0.9553 0.5512 0.0492 0.9554 0.5487 H104 0.1684 0.9969 0.5375 0.1784 0.9955 0.5383 H105 0.8092 0.0735 0.5979 0.8189 0.0721 0.5979 H106 0.7565 0.0139 0.6055 0.7669 0.0127 0.6068 H107 0.6760 0.1880 0.6029 0.6781 0.1915 0.6029 H109 0.5299 0.2086 0.6152 0.5327 0.2117 0.6163 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Mg1 -0.0004 0.0001 0.0002 -0.0043 0.0036 0.0053 S2 -0.0001 -0.0001 -0.0005 -0.0006 -0.0015 -0.0136 O1 0.0012 0.0004 0.0003 0.0103 0.0103 0.0091 O4 0.0002 0.0001 -0.0002 0.0016 0.0033 -0.0062 O5 -0.0004 0.0001 0.0003 -0.0043 0.0031 0.0086 O6 0.0002 -0.0005 0.0001 0.0031 -0.0130 0.0028 O9 0.0001 -0.0002 0.0001 0.0013 -0.0041 0.0028 H5 0.0009 0.0001 0.0000 0.0080 0.0029 0.0003 H6 -0.0001 -0.0000 0.0001 -0.0009 -0.0000 0.0028 K1 0.0003 0.0000 0.0001 0.0030 0.0007 0.0021 K2 -0.0004 -0.0000 0.0000 -0.0038 -0.0013 0.0003 K3 -0.0005 0.0000 0.0001 -0.0047 0.0009 0.0028 K4 0.0003 0.0000 -0.0000 0.0031 0.0004 -0.0001 K5 0.0005 0.0001 -0.0002 0.0049 0.0017 -0.0048 Mg2 -0.0002 -0.0001 -0.0000 -0.0014 -0.0038 -0.0001 Mg3 -0.0004 0.0001 0.0002 -0.0043 0.0036 0.0053 Mg4 -0.0001 0.0000 0.0002 -0.0013 0.0007 0.0064 Mg5 0.0002 0.0001 -0.0002 0.0013 0.0025 -0.0050 S4 0.0004 0.0001 0.0001 0.0033 0.0021 0.0015 S5 -0.0002 -0.0000 -0.0002 -0.0014 -0.0009 -0.0046 S6 -0.0005 0.0002 -0.0003 -0.0056 0.0053 -0.0074 S7 -0.0001 -0.0001 -0.0005 -0.0006 -0.0015 -0.0136 S8 0.0003 -0.0001 0.0001 0.0034 -0.0014 0.0028 S10 -0.0004 0.0003 0.0003 -0.0040 0.0072 0.0070 Cl1 -0.0000 -0.0000 -0.0000 -0.0002 -0.0011 -0.0008 Cl2 -0.0004 0.0000 0.0001 -0.0036 0.0001 0.0024 Cl3 0.0001 0.0000 0.0000 0.0006 0.0002 0.0011 Cl5 -0.0000 -0.0000 -0.0001 -0.0004 -0.0005 -0.0022 Cl6 0.0001 0.0002 -0.0000 0.0005 0.0043 -0.0005 O11 0.0012 0.0004 0.0003 0.0103 0.0103 0.0091 O12 -0.0002 -0.0002 0.0003 -0.0015 -0.0038 0.0079 O13 0.0003 -0.0002 -0.0003 0.0035 -0.0049 -0.0081 O16 -0.0000 -0.0001 -0.0004 -0.0000 -0.0015 -0.0104 O17 -0.0008 -0.0003 0.0003 -0.0068 -0.0068 0.0078 O18 0.0003 0.0000 0.0003 0.0033 0.0006 0.0089 O20 -0.0003 -0.0003 -0.0002 -0.0020 -0.0074 -0.0061 O21 0.0018 -0.0002 -0.0001 0.0180 -0.0059 -0.0038 maximum gradient = 0.0194 O22 0.0004 -0.0001 0.0001 0.0037 -0.0013 0.0031 O23 -0.0004 -0.0002 0.0003 -0.0032 -0.0039 0.0095 O24 -0.0004 0.0003 0.0001 -0.0041 0.0082 0.0035 O25 -0.0002 0.0004 -0.0001 -0.0030 0.0111 -0.0021 O26 0.0002 0.0001 -0.0002 0.0016 0.0033 -0.0062 O27 0.0005 0.0002 -0.0002 0.0043 0.0058 -0.0068 O28 0.0006 0.0003 -0.0003 0.0052 0.0088 -0.0080 O29 -0.0004 0.0001 0.0003 -0.0043 0.0031 0.0086 O30 -0.0006 -0.0000 0.0001 -0.0054 -0.0004 0.0035 O31 -0.0008 0.0002 0.0003 -0.0076 0.0043 0.0074 O32 -0.0005 0.0003 0.0002 -0.0057 0.0086 0.0052 O33 -0.0003 0.0001 -0.0003 -0.0030 0.0019 -0.0071 O34 -0.0001 -0.0006 -0.0001 -0.0001 -0.0152 -0.0040 O35 0.0002 -0.0005 0.0001 0.0031 -0.0130 0.0028 O36 -0.0001 -0.0002 0.0000 -0.0005 -0.0045 0.0013 O37 0.0009 -0.0001 -0.0000 0.0091 -0.0029 -0.0009 O39 0.0003 -0.0000 0.0002 0.0026 -0.0007 0.0046 O42 -0.0001 -0.0003 0.0001 -0.0001 -0.0070 0.0023 O43 -0.0002 0.0002 -0.0001 -0.0026 0.0063 -0.0031 O44 -0.0002 -0.0001 -0.0000 -0.0021 -0.0032 -0.0003 O46 -0.0006 0.0000 0.0000 -0.0062 0.0005 0.0009 O47 0.0005 0.0002 -0.0001 0.0038 0.0061 -0.0035 O48 -0.0002 0.0002 0.0005 -0.0026 0.0056 0.0143 O49 0.0001 -0.0002 0.0001 0.0013 -0.0041 0.0028 O50 -0.0002 -0.0002 -0.0000 -0.0011 -0.0050 -0.0013 O51 -0.0003 -0.0001 -0.0001 -0.0029 -0.0029 -0.0030 O53 0.0002 -0.0000 -0.0000 0.0017 -0.0009 -0.0011 O54 0.0001 -0.0001 -0.0000 0.0009 -0.0027 -0.0003 O55 0.0004 -0.0002 -0.0000 0.0039 -0.0049 -0.0011 O56 0.0003 -0.0000 0.0001 0.0026 -0.0005 0.0020 H9 -0.0001 -0.0000 0.0001 -0.0006 -0.0003 0.0028 H10 0.0003 0.0000 -0.0002 0.0031 0.0011 -0.0049 H13 0.0003 0.0002 0.0001 0.0026 0.0061 0.0027 H14 -0.0003 -0.0002 -0.0000 -0.0024 -0.0060 -0.0008 H15 -0.0004 -0.0001 -0.0001 -0.0038 -0.0015 -0.0035 H17 -0.0001 -0.0002 -0.0001 -0.0005 -0.0040 -0.0018 H18 0.0004 -0.0000 0.0001 0.0037 -0.0001 0.0023 H19 -0.0001 0.0001 -0.0001 -0.0014 0.0023 -0.0031 H21 -0.0001 -0.0002 -0.0002 -0.0007 -0.0049 -0.0065 H22 -0.0003 0.0000 -0.0000 -0.0033 0.0007 -0.0003 H23 0.0007 -0.0003 -0.0001 0.0076 -0.0075 -0.0020 H25 -0.0002 0.0003 -0.0000 -0.0022 0.0067 -0.0009 H26 0.0006 -0.0002 -0.0000 0.0059 -0.0045 -0.0006 H27 0.0001 0.0000 -0.0002 0.0008 0.0010 -0.0056 H28 0.0009 0.0001 0.0000 0.0080 0.0029 0.0003 H29 0.0011 -0.0000 0.0001 0.0102 -0.0004 0.0032 H30 0.0004 0.0002 -0.0001 0.0033 0.0060 -0.0039 H31 -0.0001 -0.0000 0.0001 -0.0009 -0.0000 0.0028 H32 -0.0012 -0.0000 0.0003 -0.0113 -0.0001 0.0081 H33 0.0006 -0.0001 0.0001 0.0062 -0.0038 0.0022 H35 0.0000 0.0001 0.0001 0.0002 0.0016 0.0034 H36 0.0004 -0.0000 0.0001 0.0037 -0.0002 0.0017 H37 -0.0000 0.0003 -0.0001 -0.0006 0.0074 -0.0030 H39 0.0003 0.0001 0.0001 0.0028 0.0015 0.0016 H40 0.0001 -0.0000 -0.0001 0.0012 -0.0005 -0.0031 H41 -0.0005 -0.0003 0.0003 -0.0042 -0.0089 0.0087 H42 0.0000 0.0001 0.0000 -0.0001 0.0013 0.0009 H43 0.0003 0.0001 0.0001 0.0025 0.0014 0.0021 K6 0.0003 0.0000 0.0001 0.0030 0.0007 0.0021 K7 -0.0001 -0.0001 -0.0001 -0.0004 -0.0029 -0.0016 K9 -0.0004 -0.0000 0.0000 -0.0038 -0.0013 0.0003 K10 0.0001 0.0000 -0.0001 0.0007 0.0008 -0.0018 K11 -0.0005 0.0000 0.0001 -0.0047 0.0009 0.0028 K12 0.0003 0.0000 -0.0000 0.0031 0.0004 -0.0001 K13 0.0005 0.0001 -0.0002 0.0049 0.0017 -0.0048 K14 0.0001 0.0000 0.0001 0.0008 0.0012 0.0036 Mg6 -0.0001 -0.0003 -0.0004 -0.0006 -0.0067 -0.0101 Mg7 -0.0002 0.0001 -0.0000 -0.0022 0.0019 -0.0000 Mg8 -0.0002 -0.0001 -0.0000 -0.0014 -0.0038 -0.0001 Mg9 -0.0002 0.0003 0.0000 -0.0029 0.0070 0.0008 Mg10 -0.0001 0.0000 0.0002 -0.0013 0.0007 0.0064 Mg11 0.0002 0.0001 -0.0002 0.0013 0.0025 -0.0050 Mg12 -0.0009 0.0000 -0.0001 -0.0086 0.0012 -0.0021 S11 0.0004 0.0001 0.0001 0.0033 0.0021 0.0015 S12 -0.0002 -0.0000 -0.0002 -0.0014 -0.0009 -0.0046 S13 -0.0005 0.0002 -0.0003 -0.0056 0.0053 -0.0074 S14 -0.0005 -0.0001 0.0002 -0.0048 -0.0038 0.0056 S15 0.0003 -0.0001 0.0001 0.0034 -0.0014 0.0028 S17 -0.0004 0.0003 0.0003 -0.0040 0.0072 0.0070 S18 -0.0000 -0.0001 0.0001 -0.0002 -0.0029 0.0027 Cl7 -0.0000 -0.0000 -0.0000 -0.0002 -0.0011 -0.0008 Cl8 0.0002 -0.0000 -0.0001 0.0022 -0.0009 -0.0015 Cl9 -0.0004 0.0000 0.0001 -0.0036 0.0001 0.0024 Cl10 -0.0002 -0.0002 0.0002 -0.0013 -0.0050 0.0045 Cl11 0.0001 0.0000 0.0000 0.0006 0.0002 0.0011 Cl13 -0.0000 -0.0000 -0.0001 -0.0004 -0.0005 -0.0022 Cl14 0.0001 0.0002 -0.0000 0.0005 0.0043 -0.0005 Cl15 -0.0003 0.0001 0.0001 -0.0034 0.0020 0.0037 O57 -0.0002 -0.0002 0.0003 -0.0015 -0.0038 0.0079 O58 0.0003 -0.0002 -0.0003 0.0035 -0.0049 -0.0081 O60 -0.0005 -0.0001 -0.0001 -0.0047 -0.0015 -0.0026 O61 -0.0000 -0.0001 -0.0004 -0.0000 -0.0015 -0.0104 O62 -0.0008 -0.0003 0.0003 -0.0068 -0.0068 0.0078 O63 0.0003 0.0000 0.0003 0.0033 0.0006 0.0089 O64 -0.0005 0.0001 -0.0002 -0.0047 0.0027 -0.0046 O65 -0.0003 -0.0003 -0.0002 -0.0020 -0.0074 -0.0061 O66 0.0018 -0.0002 -0.0001 0.0180 -0.0059 -0.0038 O67 0.0004 -0.0001 0.0001 0.0037 -0.0013 0.0031 O68 0.0004 0.0004 0.0000 0.0031 0.0091 0.0010 O69 -0.0004 -0.0002 0.0003 -0.0032 -0.0039 0.0095 O70 -0.0004 0.0003 0.0001 -0.0041 0.0082 0.0035 O71 -0.0002 0.0004 -0.0001 -0.0030 0.0111 -0.0021 O72 -0.0002 -0.0002 0.0003 -0.0019 -0.0059 0.0078 O74 0.0005 0.0002 -0.0002 0.0043 0.0058 -0.0068 O75 0.0006 0.0003 -0.0003 0.0052 0.0088 -0.0080 O76 -0.0002 -0.0001 0.0001 -0.0023 -0.0014 0.0037 O77 -0.0006 -0.0000 0.0001 -0.0054 -0.0004 0.0035 O78 -0.0008 0.0002 0.0003 -0.0076 0.0043 0.0074 O79 0.0013 0.0002 -0.0001 0.0121 0.0046 -0.0020 O80 -0.0005 0.0003 0.0002 -0.0057 0.0086 0.0052 O81 -0.0003 0.0001 -0.0003 -0.0030 0.0019 -0.0071 O82 -0.0001 -0.0006 -0.0001 -0.0001 -0.0152 -0.0040 O83 0.0003 -0.0001 -0.0002 0.0031 -0.0019 -0.0044 O84 -0.0001 -0.0002 0.0000 -0.0005 -0.0045 0.0013 O85 0.0009 -0.0001 -0.0000 0.0091 -0.0029 -0.0009 O87 0.0001 0.0002 -0.0001 0.0011 0.0043 -0.0024 O88 0.0003 -0.0000 0.0002 0.0026 -0.0007 0.0046 O89 0.0003 -0.0001 -0.0001 0.0036 -0.0028 -0.0036 O91 0.0007 -0.0001 0.0000 0.0065 -0.0018 0.0012 O92 -0.0009 0.0002 -0.0006 -0.0092 0.0043 -0.0160 O93 -0.0001 -0.0003 0.0001 -0.0001 -0.0070 0.0023 O94 -0.0002 0.0002 -0.0001 -0.0026 0.0063 -0.0031 O95 -0.0002 -0.0001 -0.0000 -0.0021 -0.0032 -0.0003 O96 0.0003 0.0002 -0.0000 0.0025 0.0047 -0.0001 O97 -0.0006 0.0000 0.0000 -0.0062 0.0005 0.0009 O98 0.0005 0.0002 -0.0001 0.0038 0.0061 -0.0035 O99 -0.0002 0.0002 0.0005 -0.0026 0.0056 0.0143 O100 -0.0003 -0.0005 0.0002 -0.0021 -0.0126 0.0046 O102 -0.0002 -0.0002 -0.0000 -0.0011 -0.0050 -0.0013 O103 -0.0003 -0.0001 -0.0001 -0.0029 -0.0029 -0.0030 O104 -0.0004 -0.0000 -0.0002 -0.0037 -0.0004 -0.0058 O105 0.0002 -0.0000 -0.0000 0.0017 -0.0009 -0.0011 O106 0.0001 -0.0001 -0.0000 0.0009 -0.0027 -0.0003 O107 0.0004 -0.0002 -0.0000 0.0039 -0.0049 -0.0011 O108 -0.0001 0.0000 0.0001 -0.0014 0.0001 0.0030 O109 0.0003 -0.0000 0.0001 0.0026 -0.0005 0.0020 O110 -0.0000 0.0001 -0.0002 -0.0003 0.0013 -0.0054 H44 -0.0001 -0.0000 0.0001 -0.0006 -0.0003 0.0028 H45 0.0003 -0.0000 0.0001 0.0031 -0.0010 0.0024 H46 0.0003 0.0000 -0.0002 0.0031 0.0011 -0.0049 H47 -0.0002 0.0000 0.0000 -0.0016 0.0005 0.0001 H49 0.0001 0.0001 -0.0000 0.0010 0.0035 -0.0009 H50 0.0004 0.0001 0.0002 0.0036 0.0024 0.0056 H51 -0.0001 0.0001 -0.0001 -0.0007 0.0013 -0.0027 H52 0.0005 -0.0001 0.0001 0.0046 -0.0019 0.0038 H53 0.0003 0.0002 0.0001 0.0026 0.0061 0.0027 H54 -0.0003 -0.0002 -0.0000 -0.0024 -0.0060 -0.0008 H55 -0.0004 -0.0001 -0.0001 -0.0038 -0.0015 -0.0035 H56 -0.0003 -0.0001 0.0000 -0.0026 -0.0028 0.0010 H57 -0.0001 -0.0002 -0.0001 -0.0005 -0.0040 -0.0018 H58 0.0004 -0.0000 0.0001 0.0037 -0.0001 0.0023 H59 -0.0001 0.0001 -0.0001 -0.0014 0.0023 -0.0031 H60 0.0003 -0.0001 0.0001 0.0027 -0.0015 0.0032 H61 -0.0001 -0.0002 -0.0002 -0.0007 -0.0049 -0.0065 H62 -0.0003 0.0000 -0.0000 -0.0033 0.0007 -0.0003 H63 0.0007 -0.0003 -0.0001 0.0076 -0.0075 -0.0020 H64 -0.0016 -0.0002 0.0001 -0.0146 -0.0062 0.0021 H66 -0.0002 0.0003 -0.0000 -0.0022 0.0067 -0.0009 H67 0.0006 -0.0002 -0.0000 0.0059 -0.0045 -0.0006 H68 0.0001 0.0000 -0.0002 0.0008 0.0010 -0.0056 H69 0.0006 0.0003 -0.0001 0.0051 0.0068 -0.0035 H71 0.0011 -0.0000 0.0001 0.0102 -0.0004 0.0032 H72 0.0004 0.0002 -0.0001 0.0033 0.0060 -0.0039 H73 -0.0007 -0.0000 -0.0001 -0.0066 -0.0004 -0.0040 H74 -0.0012 -0.0000 0.0003 -0.0113 -0.0001 0.0081 H75 0.0006 -0.0001 0.0001 0.0062 -0.0038 0.0022 H76 -0.0013 -0.0000 -0.0002 -0.0121 -0.0012 -0.0042 H77 0.0000 0.0001 0.0001 0.0002 0.0016 0.0034 H78 0.0004 -0.0000 0.0001 0.0037 -0.0002 0.0017 H79 -0.0000 0.0003 -0.0001 -0.0006 0.0074 -0.0030 H80 -0.0000 -0.0001 -0.0001 -0.0002 -0.0027 -0.0028 H81 0.0003 0.0001 0.0001 0.0028 0.0015 0.0016 H82 0.0001 -0.0000 -0.0001 0.0012 -0.0005 -0.0031 H83 -0.0005 -0.0003 0.0003 -0.0042 -0.0089 0.0087 H84 -0.0001 0.0001 0.0000 -0.0008 0.0013 0.0004 H85 0.0000 0.0001 0.0000 -0.0001 0.0013 0.0009 H86 0.0010 0.0002 -0.0001 0.0092 0.0062 -0.0017 H88 0.0003 0.0001 0.0001 0.0025 0.0014 0.0021 H89 -0.0003 0.0001 -0.0000 -0.0034 0.0037 -0.0005 K15 -0.0001 -0.0001 -0.0001 -0.0004 -0.0029 -0.0016 K17 0.0001 0.0000 -0.0001 0.0007 0.0008 -0.0018 K18 0.0001 0.0000 0.0001 0.0008 0.0012 0.0036 Mg13 -0.0001 -0.0003 -0.0004 -0.0006 -0.0067 -0.0101 Mg14 -0.0002 0.0001 -0.0000 -0.0022 0.0019 -0.0000 Mg15 -0.0002 0.0003 0.0000 -0.0029 0.0070 0.0008 Mg16 -0.0009 0.0000 -0.0001 -0.0086 0.0012 -0.0021 S19 -0.0005 -0.0001 0.0002 -0.0048 -0.0038 0.0056 S20 -0.0000 -0.0001 0.0001 -0.0002 -0.0029 0.0027 Cl16 0.0002 -0.0000 -0.0001 0.0022 -0.0009 -0.0015 Cl17 -0.0002 -0.0002 0.0002 -0.0013 -0.0050 0.0045 Cl18 -0.0003 0.0001 0.0001 -0.0034 0.0020 0.0037 O112 -0.0005 -0.0001 -0.0001 -0.0047 -0.0015 -0.0026 O113 -0.0005 0.0001 -0.0002 -0.0047 0.0027 -0.0046 O114 0.0004 0.0004 0.0000 0.0031 0.0091 0.0010 O115 -0.0002 -0.0002 0.0003 -0.0019 -0.0059 0.0078 O117 -0.0002 -0.0001 0.0001 -0.0023 -0.0014 0.0037 O118 0.0013 0.0002 -0.0001 0.0121 0.0046 -0.0020 O119 0.0003 -0.0001 -0.0002 0.0031 -0.0019 -0.0044 O120 0.0001 0.0002 -0.0001 0.0011 0.0043 -0.0024 O121 0.0003 -0.0001 -0.0001 0.0036 -0.0028 -0.0036 O122 0.0007 -0.0001 0.0000 0.0065 -0.0018 0.0012 O123 -0.0009 0.0002 -0.0006 -0.0092 0.0043 -0.0160 O124 0.0003 0.0002 -0.0000 0.0025 0.0047 -0.0001 O125 -0.0003 -0.0005 0.0002 -0.0021 -0.0126 0.0046 O127 -0.0004 -0.0000 -0.0002 -0.0037 -0.0004 -0.0058 O128 -0.0001 0.0000 0.0001 -0.0014 0.0001 0.0030 O129 -0.0000 0.0001 -0.0002 -0.0003 0.0013 -0.0054 H91 0.0003 -0.0000 0.0001 0.0031 -0.0010 0.0024 H92 -0.0002 0.0000 0.0000 -0.0016 0.0005 0.0001 H93 0.0001 0.0001 -0.0000 0.0010 0.0035 -0.0009 H94 0.0004 0.0001 0.0002 0.0036 0.0024 0.0056 H95 -0.0001 0.0001 -0.0001 -0.0007 0.0013 -0.0027 H96 0.0005 -0.0001 0.0001 0.0046 -0.0019 0.0038 H97 -0.0003 -0.0001 0.0000 -0.0026 -0.0028 0.0010 H98 0.0003 -0.0001 0.0001 0.0027 -0.0015 0.0032 H99 -0.0016 -0.0002 0.0001 -0.0146 -0.0062 0.0021 H101 0.0006 0.0003 -0.0001 0.0051 0.0068 -0.0035 H103 -0.0007 -0.0000 -0.0001 -0.0066 -0.0004 -0.0040 H104 -0.0013 -0.0000 -0.0002 -0.0121 -0.0012 -0.0042 H105 -0.0000 -0.0001 -0.0001 -0.0002 -0.0027 -0.0028 H106 -0.0001 0.0001 0.0000 -0.0008 0.0013 0.0004 H107 0.0010 0.0002 -0.0001 0.0092 0.0062 -0.0017 H109 -0.0003 0.0001 -0.0000 -0.0034 0.0037 -0.0005 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Mg1 0.280 0.406 0.261 0.948 S2 1.050 1.897 0.812 3.759 O1 1.260 2.927 0.015 4.202 O4 1.255 2.921 0.012 4.188 O5 1.255 2.928 0.013 4.197 O6 1.278 2.886 0.020 4.184 O9 1.233 2.986 0.012 4.231 H5 0.153 0.006 0.000 0.159 H6 0.147 0.006 0.000 0.153 K1 2.021 5.988 0.181 8.189 K2 2.039 6.023 0.223 8.286 K3 2.040 6.040 0.253 8.332 K4 2.032 6.019 0.220 8.271 K5 2.043 6.039 0.252 8.335 Mg2 0.257 0.397 0.263 0.918 Mg3 0.280 0.406 0.261 0.948 Mg4 0.253 0.385 0.255 0.893 Mg5 0.270 0.403 0.264 0.937 S4 1.046 1.904 0.832 3.783 S5 1.048 1.897 0.815 3.761 S6 1.050 1.897 0.812 3.760 S7 1.050 1.897 0.812 3.759 S8 1.049 1.898 0.816 3.764 S10 1.050 1.905 0.826 3.781 Cl1 1.318 2.850 0.003 4.172 Cl2 1.318 2.843 0.002 4.164 Cl3 1.317 2.855 0.003 4.174 Cl5 1.317 2.845 0.002 4.164 Cl6 1.317 2.855 0.003 4.175 O11 1.260 2.927 0.015 4.202 O12 1.260 2.928 0.015 4.202 O13 1.260 2.931 0.014 4.205 O16 1.261 2.932 0.016 4.208 O17 1.258 2.923 0.013 4.194 O18 1.268 2.894 0.016 4.178 O20 1.260 2.927 0.015 4.202 O21 1.257 2.928 0.014 4.199 O22 1.274 2.885 0.018 4.177 O23 1.257 2.939 0.014 4.210 O24 1.273 2.893 0.018 4.184 O25 1.252 2.938 0.013 4.203 O26 1.255 2.921 0.012 4.188 O27 1.258 2.920 0.013 4.191 O28 1.261 2.925 0.015 4.201 O29 1.255 2.928 0.013 4.197 O30 1.260 2.922 0.015 4.197 O31 1.257 2.932 0.014 4.202 O32 1.259 2.928 0.015 4.202 O33 1.257 2.927 0.014 4.199 O34 1.259 2.918 0.013 4.190 O35 1.278 2.886 0.020 4.184 O36 1.270 2.899 0.017 4.186 O37 1.271 2.901 0.018 4.190 O39 1.236 2.977 0.013 4.226 O42 1.236 2.974 0.011 4.222 O43 1.237 2.974 0.012 4.223 O44 1.235 2.977 0.011 4.224 O46 1.237 2.972 0.012 4.221 O47 1.237 2.975 0.012 4.225 O48 1.242 2.959 0.013 4.214 O49 1.233 2.986 0.012 4.231 O50 1.240 2.967 0.012 4.219 O51 1.234 2.981 0.011 4.227 O53 1.232 2.989 0.011 4.232 O54 1.232 2.994 0.011 4.237 O55 1.240 2.965 0.013 4.218 O56 1.246 2.943 0.014 4.203 H9 0.148 0.006 0.000 0.154 H10 0.152 0.006 0.000 0.158 H13 0.144 0.006 0.000 0.150 H14 0.145 0.006 0.000 0.152 H15 0.139 0.006 0.000 0.145 H17 0.141 0.006 0.000 0.147 H18 0.149 0.006 0.000 0.155 H19 0.151 0.006 0.000 0.158 H21 0.145 0.006 0.000 0.151 H22 0.147 0.006 0.000 0.153 H23 0.151 0.006 0.000 0.157 H25 0.147 0.006 0.000 0.153 H26 0.146 0.006 0.000 0.153 H27 0.144 0.006 0.000 0.150 H28 0.153 0.006 0.000 0.159 H29 0.146 0.006 0.000 0.152 H30 0.144 0.006 0.000 0.150 H31 0.147 0.006 0.000 0.153 H32 0.144 0.006 0.000 0.151 H33 0.145 0.006 0.000 0.151 H35 0.141 0.006 0.000 0.147 H36 0.147 0.006 0.000 0.154 H37 0.156 0.006 0.000 0.162 H39 0.149 0.006 0.000 0.156 H40 0.146 0.006 0.000 0.153 H41 0.140 0.006 0.000 0.147 H42 0.149 0.006 0.000 0.155 H43 0.158 0.006 0.000 0.164 K6 2.021 5.988 0.181 8.189 K7 2.038 6.025 0.230 8.293 K9 2.039 6.023 0.223 8.286 K10 2.055 6.057 0.272 8.383 K11 2.040 6.040 0.253 8.332 K12 2.032 6.019 0.220 8.271 K13 2.043 6.039 0.252 8.335 K14 2.044 6.040 0.255 8.339 Mg6 0.267 0.402 0.266 0.935 Mg7 0.250 0.379 0.250 0.880 Mg8 0.257 0.397 0.263 0.918 Mg9 0.266 0.408 0.267 0.941 Mg10 0.253 0.385 0.255 0.893 Mg11 0.270 0.403 0.264 0.937 Mg12 0.245 0.366 0.239 0.850 S11 1.046 1.904 0.832 3.783 S12 1.048 1.897 0.815 3.761 S13 1.050 1.897 0.812 3.760 S14 1.047 1.901 0.825 3.772 S15 1.049 1.898 0.816 3.764 S17 1.050 1.905 0.826 3.781 S18 1.049 1.904 0.826 3.779 Cl7 1.318 2.850 0.003 4.172 Cl8 1.318 2.854 0.003 4.174 Cl9 1.318 2.843 0.002 4.164 Cl10 1.318 2.849 0.002 4.169 Cl11 1.317 2.855 0.003 4.174 Cl13 1.317 2.845 0.002 4.164 Cl14 1.317 2.855 0.003 4.175 Cl15 1.317 2.844 0.002 4.163 O57 1.260 2.928 0.015 4.202 O58 1.260 2.931 0.014 4.205 O60 1.260 2.935 0.015 4.210 O61 1.261 2.932 0.016 4.208 O62 1.258 2.923 0.013 4.194 O63 1.268 2.894 0.016 4.178 O64 1.258 2.925 0.014 4.197 O65 1.260 2.927 0.015 4.202 O66 1.257 2.928 0.014 4.199 O67 1.274 2.885 0.018 4.177 O68 1.260 2.926 0.015 4.201 O69 1.257 2.939 0.014 4.210 O70 1.273 2.893 0.018 4.184 O71 1.252 2.938 0.013 4.203 O72 1.260 2.929 0.015 4.205 O74 1.258 2.920 0.013 4.191 O75 1.261 2.925 0.015 4.201 O76 1.259 2.931 0.014 4.204 O77 1.260 2.922 0.015 4.197 O78 1.257 2.932 0.014 4.202 O79 1.259 2.920 0.014 4.193 O80 1.259 2.928 0.015 4.202 O81 1.257 2.927 0.014 4.199 O82 1.259 2.918 0.013 4.190 O83 1.259 2.929 0.015 4.204 O84 1.270 2.899 0.017 4.186 O85 1.271 2.901 0.018 4.190 O87 1.269 2.907 0.017 4.193 O88 1.236 2.977 0.013 4.226 O89 1.238 2.973 0.013 4.224 O91 1.233 2.988 0.011 4.232 O92 1.237 2.966 0.011 4.214 O93 1.236 2.974 0.011 4.222 O94 1.237 2.974 0.012 4.223 O95 1.235 2.977 0.011 4.224 O96 1.239 2.975 0.012 4.226 O97 1.237 2.972 0.012 4.221 O98 1.237 2.975 0.012 4.225 O99 1.242 2.959 0.013 4.214 O100 1.236 2.971 0.012 4.220 O102 1.240 2.967 0.012 4.219 O103 1.234 2.981 0.011 4.227 O104 1.238 2.974 0.013 4.225 O105 1.232 2.989 0.011 4.232 O106 1.232 2.994 0.011 4.237 O107 1.240 2.965 0.013 4.218 O108 1.232 2.994 0.011 4.237 O109 1.246 2.943 0.014 4.203 O110 1.243 2.955 0.013 4.211 H44 0.148 0.006 0.000 0.154 H45 0.154 0.006 0.000 0.160 H46 0.152 0.006 0.000 0.158 H47 0.149 0.006 0.000 0.155 H49 0.143 0.006 0.000 0.150 H50 0.157 0.006 0.000 0.164 H51 0.147 0.006 0.000 0.153 H52 0.125 0.006 0.000 0.132 H53 0.144 0.006 0.000 0.150 H54 0.145 0.006 0.000 0.152 H55 0.139 0.006 0.000 0.145 H56 0.142 0.006 0.000 0.148 H57 0.141 0.006 0.000 0.147 H58 0.149 0.006 0.000 0.155 H59 0.151 0.006 0.000 0.158 H60 0.148 0.006 0.000 0.155 H61 0.145 0.006 0.000 0.151 H62 0.147 0.006 0.000 0.153 H63 0.151 0.006 0.000 0.157 H64 0.148 0.006 0.000 0.154 H66 0.147 0.006 0.000 0.153 H67 0.146 0.006 0.000 0.153 H68 0.144 0.006 0.000 0.150 H69 0.141 0.006 0.000 0.147 H71 0.146 0.006 0.000 0.152 H72 0.144 0.006 0.000 0.150 H73 0.150 0.006 0.000 0.156 H74 0.144 0.006 0.000 0.151 H75 0.145 0.006 0.000 0.151 H76 0.152 0.006 0.000 0.158 H77 0.141 0.006 0.000 0.147 H78 0.147 0.006 0.000 0.154 H79 0.156 0.006 0.000 0.162 H80 0.149 0.006 0.000 0.155 H81 0.149 0.006 0.000 0.156 H82 0.146 0.006 0.000 0.153 H83 0.140 0.006 0.000 0.147 H84 0.145 0.006 0.000 0.151 H85 0.149 0.006 0.000 0.155 H86 0.150 0.006 0.000 0.156 H88 0.158 0.006 0.000 0.164 H89 0.151 0.006 0.000 0.157 K15 2.038 6.025 0.230 8.293 K17 2.055 6.057 0.272 8.383 K18 2.044 6.040 0.255 8.339 Mg13 0.267 0.402 0.266 0.935 Mg14 0.250 0.379 0.250 0.880 Mg15 0.266 0.408 0.267 0.941 Mg16 0.245 0.366 0.239 0.850 S19 1.047 1.901 0.825 3.772 S20 1.049 1.904 0.826 3.779 Cl16 1.318 2.854 0.003 4.174 Cl17 1.318 2.849 0.002 4.169 Cl18 1.317 2.844 0.002 4.163 O112 1.260 2.935 0.015 4.210 O113 1.258 2.925 0.014 4.197 O114 1.260 2.926 0.015 4.201 O115 1.260 2.929 0.015 4.205 O117 1.259 2.931 0.014 4.204 O118 1.259 2.920 0.014 4.193 O119 1.259 2.929 0.015 4.204 O120 1.269 2.907 0.017 4.193 O121 1.238 2.973 0.013 4.224 O122 1.233 2.988 0.011 4.232 O123 1.237 2.966 0.011 4.214 O124 1.239 2.975 0.012 4.226 O125 1.236 2.971 0.012 4.220 O127 1.238 2.974 0.013 4.225 O128 1.232 2.994 0.011 4.237 O129 1.243 2.955 0.013 4.211 H91 0.154 0.006 0.000 0.160 H92 0.149 0.006 0.000 0.155 H93 0.143 0.006 0.000 0.150 H94 0.157 0.006 0.000 0.164 H95 0.147 0.006 0.000 0.153 H96 0.125 0.006 0.000 0.132 H97 0.142 0.006 0.000 0.148 H98 0.148 0.006 0.000 0.155 H99 0.148 0.006 0.000 0.154 H101 0.141 0.006 0.000 0.147 H103 0.150 0.006 0.000 0.156 H104 0.152 0.006 0.000 0.158 H105 0.149 0.006 0.000 0.155 H106 0.145 0.006 0.000 0.151 H107 0.150 0.006 0.000 0.156 H109 0.151 0.006 0.000 0.157 Analysis of the electronic structure: The system is an insulator with a direct gap of 4.584 eV. The valence band (#560) maximum is located near (0.00 0.00 0.00), at -0.247 eV with respect to the Fermi level. The conduction band (#561) minimum is located near (0.00 0.00 0.00), at 4.336 eV with respect to the Fermi level. The center of the gap is located at 2.044357 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Thu 15 June 2023 at 03:07:42 CST after 641445 s (178:10:45) Entire job completed on Thu 15 June 2023 at 03:07:42 CST after 641445 s (178:10:45) and running 1 tasks.