- EPSOMITE - MgSO47(H2O)
Theoretical atomic positions and lattice parameters at experimental volum from AMCSD
Crystal Structure
Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.
Symmetry (experimental):
Space group: | 19 | P2_12_12_1 | ||||
Lattice parameters (Å): | 11.8971 | 11.9085 | 6.7873 | |||
Angles (°): | 90 | 90 | 90 |
Symmetry (theoretical):
Space group: | 19 | P2_12_12_1 | ||||
Lattice parameters (Å): | 11.8936 | 11.9720 | 6.7533 | |||
Angles (°): | 90 | 90 | 90 |
Cell contents:
Number of atoms: | 108 |
Number of atom types: | 4 |
Chemical composition: | 0 |
Atomic positions (theoretical):
Mg: | 0.4141 | 0.1067 | 0.0351 |
S: | 0.7120 | 0.1828 | 0.5044 |
O: | 0.6626 | 0.0772 | 0.4359 |
O: | 0.8364 | 0.1781 | 0.4973 |
O: | 0.6747 | 0.2055 | 0.7085 |
O: | 0.6716 | 0.2755 | 0.3737 |
O: | 0.2607 | 0.1758 | 0.9934 |
O: | 0.4691 | 0.2556 | 0.1918 |
O: | 0.4602 | 0.1748 | 0.7734 |
O: | 0.5694 | 0.0414 | 0.0879 |
O: | 0.3707 | 0.9610 | 0.8803 |
O: | 0.3513 | 0.0415 | 0.2851 |
O: | 0.5124 | 0.4394 | 0.9565 |
H: | 0.2271 | 0.2227 | 0.0991 |
H: | 0.2301 | 0.1983 | 0.8633 |
H: | 0.4146 | 0.2775 | 0.2973 |
H: | 0.5438 | 0.2564 | 0.2598 |
H: | 0.4156 | 0.2248 | 0.6891 |
H: | 0.5417 | 0.1873 | 0.7448 |
H: | 0.6107 | 0.0570 | 0.2137 |
H: | 0.6014 | 0.9721 | 0.0341 |
H: | 0.3644 | 0.8931 | 0.9636 |
H: | 0.4154 | 0.9443 | 0.7569 |
H: | 0.2702 | 0.0343 | 0.3174 |
H: | 0.3964 | 0.0015 | 0.3878 |
H: | 0.4467 | 0.4899 | 0.9675 |
H: | 0.4913 | 0.3690 | 0.0262 |
Mg: | 0.0859 | 0.8933 | 0.5351 |
S: | 0.7880 | 0.8172 | 0.0044 |
O: | 0.8374 | 0.9228 | 0.9359 |
O: | 0.6636 | 0.8219 | 0.9973 |
O: | 0.8253 | 0.7945 | 0.2085 |
O: | 0.8284 | 0.7245 | 0.8737 |
O: | 0.2393 | 0.8242 | 0.4934 |
O: | 0.0309 | 0.7444 | 0.6918 |
O: | 0.0398 | 0.8252 | 0.2734 |
O: | 0.9306 | 0.9586 | 0.5879 |
O: | 0.1293 | 0.0390 | 0.3803 |
O: | 0.1487 | 0.9585 | 0.7851 |
O: | 0.9876 | 0.5606 | 0.4565 |
H: | 0.2729 | 0.7773 | 0.5991 |
H: | 0.2699 | 0.8017 | 0.3633 |
H: | 0.0854 | 0.7225 | 0.7973 |
H: | 0.9562 | 0.7436 | 0.7598 |
H: | 0.0844 | 0.7752 | 0.1891 |
H: | 0.9583 | 0.8127 | 0.2448 |
H: | 0.8893 | 0.9430 | 0.7137 |
H: | 0.8986 | 0.0279 | 0.5341 |
H: | 0.1356 | 0.1069 | 0.4636 |
H: | 0.0846 | 0.0557 | 0.2569 |
H: | 0.2298 | 0.9657 | 0.8174 |
H: | 0.1036 | 0.9985 | 0.8878 |
H: | 0.0533 | 0.5101 | 0.4675 |
H: | 0.0087 | 0.6310 | 0.5262 |
Mg: | 0.5859 | 0.6067 | 0.4649 |
S: | 0.2880 | 0.6828 | 0.9956 |
O: | 0.3374 | 0.5772 | 0.0641 |
O: | 0.1636 | 0.6781 | 0.0027 |
O: | 0.3253 | 0.7055 | 0.7915 |
O: | 0.3284 | 0.7755 | 0.1263 |
O: | 0.7393 | 0.6758 | 0.5066 |
O: | 0.5309 | 0.7556 | 0.3082 |
O: | 0.5398 | 0.6748 | 0.7266 |
O: | 0.4306 | 0.5414 | 0.4121 |
O: | 0.6293 | 0.4610 | 0.6197 |
O: | 0.6487 | 0.5415 | 0.2149 |
O: | 0.4876 | 0.9394 | 0.5435 |
H: | 0.7729 | 0.7227 | 0.4009 |
H: | 0.7699 | 0.6983 | 0.6367 |
H: | 0.5854 | 0.7775 | 0.2027 |
H: | 0.4562 | 0.7564 | 0.2402 |
H: | 0.5844 | 0.7248 | 0.8109 |
H: | 0.4583 | 0.6873 | 0.7552 |
H: | 0.3893 | 0.5570 | 0.2863 |
H: | 0.3986 | 0.4721 | 0.4659 |
H: | 0.6356 | 0.3931 | 0.5364 |
H: | 0.5846 | 0.4443 | 0.7431 |
H: | 0.7298 | 0.5343 | 0.1826 |
H: | 0.6036 | 0.5015 | 0.1122 |
H: | 0.5533 | 0.9899 | 0.5325 |
H: | 0.5087 | 0.8690 | 0.4738 |
Mg: | 0.9141 | 0.3933 | 0.9649 |
S: | 0.2120 | 0.3172 | 0.4956 |
O: | 0.1626 | 0.4228 | 0.5641 |
O: | 0.3364 | 0.3219 | 0.5027 |
O: | 0.1747 | 0.2945 | 0.2915 |
O: | 0.1716 | 0.2245 | 0.6263 |
O: | 0.7607 | 0.3242 | 0.0066 |
O: | 0.9691 | 0.2444 | 0.8082 |
O: | 0.9602 | 0.3252 | 0.2266 |
O: | 0.0694 | 0.4586 | 0.9121 |
O: | 0.8707 | 0.5390 | 0.1197 |
O: | 0.8513 | 0.4585 | 0.7149 |
O: | 0.0124 | 0.0606 | 0.0435 |
H: | 0.7271 | 0.2773 | 0.9009 |
H: | 0.7301 | 0.3017 | 0.1367 |
H: | 0.9146 | 0.2225 | 0.7027 |
H: | 0.0438 | 0.2436 | 0.7402 |
H: | 0.9156 | 0.2752 | 0.3109 |
H: | 0.0417 | 0.3127 | 0.2552 |
H: | 0.1107 | 0.4430 | 0.7863 |
H: | 0.1014 | 0.5279 | 0.9659 |
H: | 0.8644 | 0.6069 | 0.0364 |
H: | 0.9154 | 0.5557 | 0.2431 |
H: | 0.7702 | 0.4657 | 0.6826 |
H: | 0.8964 | 0.4985 | 0.6122 |
H: | 0.9467 | 0.0101 | 0.0325 |
H: | 0.9913 | 0.1310 | 0.9738 |
We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.
Visualization of the crystal structure:
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crystallographic axis.
Please note that the structure is represented using the primitive cell, and not the conventional one.
Please note that the structure is represented using the primitive cell, and not the conventional one.
Dielectric Properties
We define:
- The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
- The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.
Born effective charges (Z):
Mg: | 1.9504 | 0.0187 | 0.0025 |
0.0117 | 1.9723 | 0.0100 | |
0.0335 | 0.0173 | 2.0149 | |
Eig. Value: | 1.9411 | 1.9712 | 2.0252 |
S: | 3.6889 | 0.0017 | 0.0360 |
-0.1410 | 3.3547 | 0.0353 | |
0.2194 | -0.0148 | 3.2452 | |
Eig. Value: | 3.7341 | 3.3492 | 3.2056 |
O: | -1.3052 | -0.6581 | -0.2837 |
-0.6452 | -1.8509 | -0.4150 | |
-0.3259 | -0.4294 | -1.2144 | |
Eig. Value: | -0.8690 | -2.4959 | -1.0057 |
O: | -2.5300 | 0.0234 | -0.0987 |
0.0724 | -1.0700 | 0.0344 | |
-0.1630 | 0.0748 | -0.9821 | |
Eig. Value: | -2.5428 | -1.0896 | -0.9497 |
O: | -1.3982 | -0.0541 | 0.3433 |
-0.0090 | -0.9187 | -0.3617 | |
0.3379 | -0.3874 | -2.2073 | |
Eig. Value: | -1.3221 | -0.7914 | -2.4107 |
O: | -1.3133 | 0.2720 | -0.2998 |
0.3878 | -1.6448 | 0.4698 | |
-0.2715 | 0.5315 | -1.7416 | |
Eig. Value: | -1.1077 | -2.3736 | -1.2184 |
O: | -1.0076 | 0.0765 | -0.0117 |
0.1030 | -0.8697 | -0.0617 | |
0.0079 | -0.1503 | -1.5731 | |
Eig. Value: | -1.0482 | -0.8132 | -1.5890 |
O: | -1.4069 | -0.0081 | 0.1287 |
0.0192 | -1.0915 | 0.0947 | |
-0.0136 | 0.0563 | -1.0802 | |
Eig. Value: | -1.4169 | -1.1569 | -1.0048 |
O: | -1.4754 | 0.0421 | 0.0278 |
0.0315 | -0.8554 | 0.0743 | |
0.1506 | 0.0678 | -1.0554 | |
Eig. Value: | -1.4943 | -0.8266 | -1.0653 |
O: | -1.0508 | 0.1084 | -0.1386 |
0.0096 | -1.0656 | -0.3208 | |
-0.1897 | -0.1702 | -1.1984 | |
Eig. Value: | -1.1107 | -0.7902 | -1.4140 |
O: | -1.2508 | -0.1076 | 0.1253 |
-0.1577 | -1.0311 | 0.1126 | |
0.1279 | 0.0283 | -1.2193 | |
Eig. Value: | -1.4183 | -0.9682 | -1.1147 |
O: | -1.4679 | 0.1489 | -0.0918 |
0.1221 | -1.0102 | 0.1410 | |
-0.0776 | 0.1245 | -1.0575 | |
Eig. Value: | -1.5348 | -0.8940 | -1.1068 |
O: | -1.0554 | 0.0120 | 0.0350 |
0.0561 | -1.2586 | 0.0147 | |
0.0460 | 0.0692 | -1.2071 | |
Eig. Value: | -1.0367 | -1.2825 | -1.2019 |
H: | 0.4159 | -0.1002 | -0.2375 |
-0.1106 | 0.5163 | 0.3585 | |
-0.3142 | 0.4790 | 1.0646 | |
Eig. Value: | 0.3496 | 0.2672 | 1.3800 |
H: | 0.4285 | -0.0176 | 0.2302 |
-0.0399 | 0.3581 | -0.2386 | |
0.2939 | -0.2216 | 1.0856 | |
Eig. Value: | 0.3689 | 0.2673 | 1.2360 |
H: | 0.8264 | -0.1920 | -0.5691 |
-0.1034 | 0.3940 | 0.1442 | |
-0.3997 | 0.1633 | 0.6519 | |
Eig. Value: | 1.2820 | 0.3485 | 0.2419 |
H: | 1.0971 | 0.0294 | 0.3819 |
-0.1001 | 0.3391 | -0.0612 | |
0.4478 | -0.0069 | 0.4753 | |
Eig. Value: | 1.3069 | 0.3398 | 0.2648 |
H: | 0.6171 | -0.2721 | 0.2889 |
-0.1804 | 0.4679 | -0.1354 | |
0.2162 | -0.1411 | 0.5355 | |
Eig. Value: | 0.9696 | 0.2884 | 0.3626 |
H: | 1.3814 | 0.1293 | -0.2080 |
0.0761 | 0.3066 | 0.0163 | |
-0.4104 | -0.0050 | 0.3911 | |
Eig. Value: | 1.4781 | 0.2668 | 0.3342 |
H: | 0.4733 | 0.1331 | 0.3701 |
0.2090 | 0.4193 | 0.4244 | |
0.3594 | 0.2423 | 1.1168 | |
Eig. Value: | 0.3169 | 0.2713 | 1.4212 |
H: | 0.5015 | -0.3144 | -0.1105 |
-0.2095 | 0.7994 | 0.1334 | |
-0.0787 | 0.1198 | 0.3684 | |
Eig. Value: | 0.3592 | 0.9914 | 0.3187 |
H: | 0.3574 | 0.1520 | -0.0468 |
0.1774 | 0.8451 | -0.3698 | |
-0.0318 | -0.2634 | 0.5451 | |
Eig. Value: | 0.2785 | 1.0811 | 0.3880 |
H: | 0.6228 | -0.0000 | -0.4537 |
0.0568 | 0.2992 | 0.0048 | |
-0.4756 | 0.0531 | 1.0774 | |
Eig. Value: | 0.3589 | 0.2731 | 1.3675 |
H: | 1.1625 | -0.0335 | -0.1731 |
-0.0382 | 0.3795 | 0.0155 | |
-0.1731 | 0.0218 | 0.3259 | |
Eig. Value: | 1.1988 | 0.3791 | 0.2901 |
H: | 0.7347 | -0.2792 | 0.4116 |
-0.2512 | 0.5380 | -0.2466 | |
0.4108 | -0.2440 | 0.6699 | |
Eig. Value: | 1.2886 | 0.3642 | 0.2898 |
H: | 0.7119 | -0.4145 | -0.0885 |
-0.4657 | 0.7398 | 0.1333 | |
-0.0458 | 0.0725 | 0.3379 | |
Eig. Value: | 0.2740 | 1.1834 | 0.3322 |
H: | 0.2917 | 0.1597 | -0.0539 |
0.1250 | 0.9371 | -0.3689 | |
-0.0496 | -0.4054 | 0.6309 | |
Eig. Value: | 0.2564 | 1.2235 | 0.3798 |
Mg: | 1.9504 | 0.0187 | -0.0025 |
0.0117 | 1.9723 | -0.0100 | |
-0.0335 | -0.0173 | 2.0149 | |
Eig. Value: | 1.9411 | 1.9712 | 2.0252 |
S: | 3.6889 | 0.0017 | -0.0360 |
-0.1410 | 3.3547 | -0.0353 | |
-0.2194 | 0.0148 | 3.2452 | |
Eig. Value: | 3.7341 | 3.3492 | 3.2056 |
O: | -1.3052 | -0.6581 | 0.2837 |
-0.6452 | -1.8509 | 0.4150 | |
0.3259 | 0.4294 | -1.2144 | |
Eig. Value: | -0.8690 | -2.4959 | -1.0057 |
O: | -2.5300 | 0.0234 | 0.0987 |
0.0724 | -1.0700 | -0.0344 | |
0.1630 | -0.0748 | -0.9821 | |
Eig. Value: | -2.5428 | -1.0896 | -0.9497 |
O: | -1.3982 | -0.0541 | -0.3433 |
-0.0090 | -0.9187 | 0.3617 | |
-0.3379 | 0.3874 | -2.2073 | |
Eig. Value: | -1.3221 | -0.7914 | -2.4107 |
O: | -1.3133 | 0.2720 | 0.2998 |
0.3878 | -1.6448 | -0.4698 | |
0.2715 | -0.5315 | -1.7416 | |
Eig. Value: | -1.1077 | -2.3736 | -1.2184 |
O: | -1.0076 | 0.0765 | 0.0117 |
0.1030 | -0.8697 | 0.0617 | |
-0.0079 | 0.1503 | -1.5731 | |
Eig. Value: | -1.0482 | -0.8132 | -1.5890 |
O: | -1.4069 | -0.0081 | -0.1287 |
0.0192 | -1.0915 | -0.0947 | |
0.0136 | -0.0563 | -1.0802 | |
Eig. Value: | -1.4169 | -1.1569 | -1.0048 |
O: | -1.4754 | 0.0421 | -0.0278 |
0.0315 | -0.8554 | -0.0743 | |
-0.1506 | -0.0678 | -1.0554 | |
Eig. Value: | -1.4943 | -0.8266 | -1.0653 |
O: | -1.0508 | 0.1084 | 0.1386 |
0.0096 | -1.0656 | 0.3208 | |
0.1897 | 0.1702 | -1.1984 | |
Eig. Value: | -1.1107 | -0.7902 | -1.4140 |
O: | -1.2508 | -0.1076 | -0.1253 |
-0.1577 | -1.0311 | -0.1126 | |
-0.1279 | -0.0283 | -1.2193 | |
Eig. Value: | -1.4183 | -0.9682 | -1.1147 |
O: | -1.4679 | 0.1489 | 0.0918 |
0.1221 | -1.0102 | -0.1410 | |
0.0776 | -0.1245 | -1.0575 | |
Eig. Value: | -1.5348 | -0.8940 | -1.1068 |
O: | -1.0554 | 0.0120 | -0.0350 |
0.0561 | -1.2586 | -0.0147 | |
-0.0460 | -0.0692 | -1.2071 | |
Eig. Value: | -1.0367 | -1.2825 | -1.2019 |
H: | 0.4159 | -0.1002 | 0.2375 |
-0.1106 | 0.5163 | -0.3585 | |
0.3142 | -0.4790 | 1.0646 | |
Eig. Value: | 0.3496 | 0.2672 | 1.3800 |
H: | 0.4285 | -0.0176 | -0.2302 |
-0.0399 | 0.3581 | 0.2386 | |
-0.2939 | 0.2216 | 1.0856 | |
Eig. Value: | 0.3689 | 0.2673 | 1.2360 |
H: | 0.8264 | -0.1920 | 0.5691 |
-0.1034 | 0.3940 | -0.1442 | |
0.3997 | -0.1633 | 0.6519 | |
Eig. Value: | 1.2820 | 0.3485 | 0.2419 |
H: | 1.0971 | 0.0294 | -0.3819 |
-0.1001 | 0.3391 | 0.0612 | |
-0.4478 | 0.0069 | 0.4753 | |
Eig. Value: | 1.3069 | 0.3398 | 0.2648 |
H: | 0.6171 | -0.2721 | -0.2889 |
-0.1804 | 0.4679 | 0.1354 | |
-0.2162 | 0.1411 | 0.5355 | |
Eig. Value: | 0.9696 | 0.2884 | 0.3626 |
H: | 1.3814 | 0.1293 | 0.2080 |
0.0761 | 0.3066 | -0.0163 | |
0.4104 | 0.0050 | 0.3911 | |
Eig. Value: | 1.4781 | 0.2668 | 0.3342 |
H: | 0.4733 | 0.1331 | -0.3701 |
0.2090 | 0.4193 | -0.4244 | |
-0.3594 | -0.2423 | 1.1168 | |
Eig. Value: | 0.3169 | 0.2713 | 1.4212 |
H: | 0.5015 | -0.3144 | 0.1105 |
-0.2095 | 0.7994 | -0.1334 | |
0.0787 | -0.1198 | 0.3684 | |
Eig. Value: | 0.3592 | 0.9914 | 0.3187 |
H: | 0.3574 | 0.1520 | 0.0468 |
0.1774 | 0.8451 | 0.3698 | |
0.0318 | 0.2634 | 0.5451 | |
Eig. Value: | 0.2785 | 1.0811 | 0.3880 |
H: | 0.6228 | -0.0000 | 0.4537 |
0.0568 | 0.2992 | -0.0048 | |
0.4756 | -0.0531 | 1.0774 | |
Eig. Value: | 0.3589 | 0.2731 | 1.3675 |
H: | 1.1625 | -0.0335 | 0.1731 |
-0.0382 | 0.3795 | -0.0155 | |
0.1731 | -0.0218 | 0.3259 | |
Eig. Value: | 1.1988 | 0.3791 | 0.2901 |
H: | 0.7347 | -0.2792 | -0.4116 |
-0.2512 | 0.5380 | 0.2466 | |
-0.4108 | 0.2440 | 0.6699 | |
Eig. Value: | 1.2886 | 0.3642 | 0.2898 |
H: | 0.7119 | -0.4145 | 0.0885 |
-0.4657 | 0.7398 | -0.1333 | |
0.0458 | -0.0725 | 0.3379 | |
Eig. Value: | 0.2740 | 1.1834 | 0.3322 |
H: | 0.2917 | 0.1597 | 0.0539 |
0.1250 | 0.9371 | 0.3689 | |
0.0496 | 0.4054 | 0.6309 | |
Eig. Value: | 0.2564 | 1.2235 | 0.3798 |
Mg: | 1.9504 | -0.0187 | 0.0025 |
-0.0117 | 1.9723 | -0.0100 | |
0.0335 | -0.0173 | 2.0149 | |
Eig. Value: | 1.9411 | 1.9712 | 2.0252 |
S: | 3.6889 | -0.0017 | 0.0360 |
0.1410 | 3.3547 | -0.0353 | |
0.2194 | 0.0148 | 3.2452 | |
Eig. Value: | 3.7341 | 3.3492 | 3.2056 |
O: | -1.3052 | 0.6581 | -0.2837 |
0.6452 | -1.8509 | 0.4150 | |
-0.3259 | 0.4294 | -1.2144 | |
Eig. Value: | -0.8690 | -2.4959 | -1.0057 |
O: | -2.5300 | -0.0234 | -0.0987 |
-0.0724 | -1.0700 | -0.0344 | |
-0.1630 | -0.0748 | -0.9821 | |
Eig. Value: | -2.5428 | -1.0896 | -0.9497 |
O: | -1.3982 | 0.0541 | 0.3433 |
0.0090 | -0.9187 | 0.3617 | |
0.3379 | 0.3874 | -2.2073 | |
Eig. Value: | -1.3221 | -0.7914 | -2.4107 |
O: | -1.3133 | -0.2720 | -0.2998 |
-0.3878 | -1.6448 | -0.4698 | |
-0.2715 | -0.5315 | -1.7416 | |
Eig. Value: | -1.1077 | -2.3736 | -1.2184 |
O: | -1.0076 | -0.0765 | -0.0117 |
-0.1030 | -0.8697 | 0.0617 | |
0.0079 | 0.1503 | -1.5731 | |
Eig. Value: | -1.0482 | -0.8132 | -1.5890 |
O: | -1.4069 | 0.0081 | 0.1287 |
-0.0192 | -1.0915 | -0.0947 | |
-0.0136 | -0.0563 | -1.0802 | |
Eig. Value: | -1.4169 | -1.1569 | -1.0048 |
O: | -1.4754 | -0.0421 | 0.0278 |
-0.0315 | -0.8554 | -0.0743 | |
0.1506 | -0.0678 | -1.0554 | |
Eig. Value: | -1.4943 | -0.8266 | -1.0653 |
O: | -1.0508 | -0.1084 | -0.1386 |
-0.0096 | -1.0656 | 0.3208 | |
-0.1897 | 0.1702 | -1.1984 | |
Eig. Value: | -1.1107 | -0.7902 | -1.4140 |
O: | -1.2508 | 0.1076 | 0.1253 |
0.1577 | -1.0311 | -0.1126 | |
0.1279 | -0.0283 | -1.2193 | |
Eig. Value: | -1.4183 | -0.9682 | -1.1147 |
O: | -1.4679 | -0.1489 | -0.0918 |
-0.1221 | -1.0102 | -0.1410 | |
-0.0776 | -0.1245 | -1.0575 | |
Eig. Value: | -1.5348 | -0.8940 | -1.1068 |
O: | -1.0554 | -0.0120 | 0.0350 |
-0.0561 | -1.2586 | -0.0147 | |
0.0460 | -0.0692 | -1.2071 | |
Eig. Value: | -1.0367 | -1.2825 | -1.2019 |
H: | 0.4159 | 0.1002 | -0.2375 |
0.1106 | 0.5163 | -0.3585 | |
-0.3142 | -0.4790 | 1.0646 | |
Eig. Value: | 0.3496 | 0.2672 | 1.3800 |
H: | 0.4285 | 0.0176 | 0.2302 |
0.0399 | 0.3581 | 0.2386 | |
0.2939 | 0.2216 | 1.0856 | |
Eig. Value: | 0.3689 | 0.2673 | 1.2360 |
H: | 0.8264 | 0.1920 | -0.5691 |
0.1034 | 0.3940 | -0.1442 | |
-0.3997 | -0.1633 | 0.6519 | |
Eig. Value: | 1.2820 | 0.3485 | 0.2419 |
H: | 1.0971 | -0.0294 | 0.3819 |
0.1001 | 0.3391 | 0.0612 | |
0.4478 | 0.0069 | 0.4753 | |
Eig. Value: | 1.3069 | 0.3398 | 0.2648 |
H: | 0.6171 | 0.2721 | 0.2889 |
0.1804 | 0.4679 | 0.1354 | |
0.2162 | 0.1411 | 0.5355 | |
Eig. Value: | 0.9696 | 0.2884 | 0.3626 |
H: | 1.3814 | -0.1293 | -0.2080 |
-0.0761 | 0.3066 | -0.0163 | |
-0.4104 | 0.0050 | 0.3911 | |
Eig. Value: | 1.4781 | 0.2668 | 0.3342 |
H: | 0.4733 | -0.1331 | 0.3701 |
-0.2090 | 0.4193 | -0.4244 | |
0.3594 | -0.2423 | 1.1168 | |
Eig. Value: | 0.3169 | 0.2713 | 1.4212 |
H: | 0.5015 | 0.3144 | -0.1105 |
0.2095 | 0.7994 | -0.1334 | |
-0.0787 | -0.1198 | 0.3684 | |
Eig. Value: | 0.3592 | 0.9914 | 0.3187 |
H: | 0.3574 | -0.1520 | -0.0468 |
-0.1774 | 0.8451 | 0.3698 | |
-0.0318 | 0.2634 | 0.5451 | |
Eig. Value: | 0.2785 | 1.0811 | 0.3880 |
H: | 0.6228 | 0.0000 | -0.4537 |
-0.0568 | 0.2992 | -0.0048 | |
-0.4756 | -0.0531 | 1.0774 | |
Eig. Value: | 0.3589 | 0.2731 | 1.3675 |
H: | 1.1625 | 0.0335 | -0.1731 |
0.0382 | 0.3795 | -0.0155 | |
-0.1731 | -0.0218 | 0.3259 | |
Eig. Value: | 1.1988 | 0.3791 | 0.2901 |
H: | 0.7347 | 0.2792 | 0.4116 |
0.2512 | 0.5380 | 0.2466 | |
0.4108 | 0.2440 | 0.6699 | |
Eig. Value: | 1.2886 | 0.3642 | 0.2898 |
H: | 0.7119 | 0.4145 | -0.0885 |
0.4657 | 0.7398 | -0.1333 | |
-0.0458 | -0.0725 | 0.3379 | |
Eig. Value: | 0.2740 | 1.1834 | 0.3322 |
H: | 0.2917 | -0.1597 | -0.0539 |
-0.1250 | 0.9371 | 0.3689 | |
-0.0496 | 0.4054 | 0.6309 | |
Eig. Value: | 0.2564 | 1.2235 | 0.3798 |
Mg: | 1.9504 | -0.0187 | -0.0025 |
-0.0117 | 1.9723 | 0.0100 | |
-0.0335 | 0.0173 | 2.0149 | |
Eig. Value: | 1.9411 | 1.9712 | 2.0252 |
S: | 3.6889 | -0.0017 | -0.0360 |
0.1410 | 3.3547 | 0.0353 | |
-0.2194 | -0.0148 | 3.2452 | |
Eig. Value: | 3.7341 | 3.3492 | 3.2056 |
O: | -1.3052 | 0.6581 | 0.2837 |
0.6452 | -1.8509 | -0.4150 | |
0.3259 | -0.4294 | -1.2144 | |
Eig. Value: | -0.8690 | -2.4959 | -1.0057 |
O: | -2.5300 | -0.0234 | 0.0987 |
-0.0724 | -1.0700 | 0.0344 | |
0.1630 | 0.0748 | -0.9821 | |
Eig. Value: | -2.5428 | -1.0896 | -0.9497 |
O: | -1.3982 | 0.0541 | -0.3433 |
0.0090 | -0.9187 | -0.3617 | |
-0.3379 | -0.3874 | -2.2073 | |
Eig. Value: | -1.3221 | -0.7914 | -2.4107 |
O: | -1.3133 | -0.2720 | 0.2998 |
-0.3878 | -1.6448 | 0.4698 | |
0.2715 | 0.5315 | -1.7416 | |
Eig. Value: | -1.1077 | -2.3736 | -1.2184 |
O: | -1.0076 | -0.0765 | 0.0117 |
-0.1030 | -0.8697 | -0.0617 | |
-0.0079 | -0.1503 | -1.5731 | |
Eig. Value: | -1.0482 | -0.8132 | -1.5890 |
O: | -1.4069 | 0.0081 | -0.1287 |
-0.0192 | -1.0915 | 0.0947 | |
0.0136 | 0.0563 | -1.0802 | |
Eig. Value: | -1.4169 | -1.1569 | -1.0048 |
O: | -1.4754 | -0.0421 | -0.0278 |
-0.0315 | -0.8554 | 0.0743 | |
-0.1506 | 0.0678 | -1.0554 | |
Eig. Value: | -1.4943 | -0.8266 | -1.0653 |
O: | -1.0508 | -0.1084 | 0.1386 |
-0.0096 | -1.0656 | -0.3208 | |
0.1897 | -0.1702 | -1.1984 | |
Eig. Value: | -1.1107 | -0.7902 | -1.4140 |
O: | -1.2508 | 0.1076 | -0.1253 |
0.1577 | -1.0311 | 0.1126 | |
-0.1279 | 0.0283 | -1.2193 | |
Eig. Value: | -1.4183 | -0.9682 | -1.1147 |
O: | -1.4679 | -0.1489 | 0.0918 |
-0.1221 | -1.0102 | 0.1410 | |
0.0776 | 0.1245 | -1.0575 | |
Eig. Value: | -1.5348 | -0.8940 | -1.1068 |
O: | -1.0554 | -0.0120 | -0.0350 |
-0.0561 | -1.2586 | 0.0147 | |
-0.0460 | 0.0692 | -1.2071 | |
Eig. Value: | -1.0367 | -1.2825 | -1.2019 |
H: | 0.4159 | 0.1002 | 0.2375 |
0.1106 | 0.5163 | 0.3585 | |
0.3142 | 0.4790 | 1.0646 | |
Eig. Value: | 0.3496 | 0.2672 | 1.3800 |
H: | 0.4285 | 0.0176 | -0.2302 |
0.0399 | 0.3581 | -0.2386 | |
-0.2939 | -0.2216 | 1.0856 | |
Eig. Value: | 0.3689 | 0.2673 | 1.2360 |
H: | 0.8264 | 0.1920 | 0.5691 |
0.1034 | 0.3940 | 0.1442 | |
0.3997 | 0.1633 | 0.6519 | |
Eig. Value: | 1.2820 | 0.3485 | 0.2419 |
H: | 1.0971 | -0.0294 | -0.3819 |
0.1001 | 0.3391 | -0.0612 | |
-0.4478 | -0.0069 | 0.4753 | |
Eig. Value: | 1.3069 | 0.3398 | 0.2648 |
H: | 0.6171 | 0.2721 | -0.2889 |
0.1804 | 0.4679 | -0.1354 | |
-0.2162 | -0.1411 | 0.5355 | |
Eig. Value: | 0.9696 | 0.2884 | 0.3626 |
H: | 1.3814 | -0.1293 | 0.2080 |
-0.0761 | 0.3066 | 0.0163 | |
0.4104 | -0.0050 | 0.3911 | |
Eig. Value: | 1.4781 | 0.2668 | 0.3342 |
H: | 0.4733 | -0.1331 | -0.3701 |
-0.2090 | 0.4193 | 0.4244 | |
-0.3594 | 0.2423 | 1.1168 | |
Eig. Value: | 0.3169 | 0.2713 | 1.4212 |
H: | 0.5015 | 0.3144 | 0.1105 |
0.2095 | 0.7994 | 0.1334 | |
0.0787 | 0.1198 | 0.3684 | |
Eig. Value: | 0.3592 | 0.9914 | 0.3187 |
H: | 0.3574 | -0.1520 | 0.0468 |
-0.1774 | 0.8451 | -0.3698 | |
0.0318 | -0.2634 | 0.5451 | |
Eig. Value: | 0.2785 | 1.0811 | 0.3880 |
H: | 0.6228 | 0.0000 | 0.4537 |
-0.0568 | 0.2992 | 0.0048 | |
0.4756 | 0.0531 | 1.0774 | |
Eig. Value: | 0.3589 | 0.2731 | 1.3675 |
H: | 1.1625 | 0.0335 | 0.1731 |
0.0382 | 0.3795 | 0.0155 | |
0.1731 | 0.0218 | 0.3259 | |
Eig. Value: | 1.1988 | 0.3791 | 0.2901 |
H: | 0.7347 | 0.2792 | -0.4116 |
0.2512 | 0.5380 | -0.2466 | |
-0.4108 | -0.2440 | 0.6699 | |
Eig. Value: | 1.2886 | 0.3642 | 0.2898 |
H: | 0.7119 | 0.4145 | 0.0885 |
0.4657 | 0.7398 | 0.1333 | |
0.0458 | 0.0725 | 0.3379 | |
Eig. Value: | 0.2740 | 1.1834 | 0.3322 |
H: | 0.2917 | -0.1597 | 0.0539 |
-0.1250 | 0.9371 | -0.3689 | |
0.0496 | -0.4054 | 0.6309 | |
Eig. Value: | 0.2564 | 1.2235 | 0.3798 |
Dielectric tensors:
X | Y | Z | |
Ɛ∞: | 2.2567 | 0.0000 | 0.0000 |
0.0000 | 2.1661 | 0.0000 | |
0.0000 | 0.0000 | 2.2763 | |
Eig. Value: | 2.2567 | 2.1661 | 2.2763 |
Refractive index (N): | 1.5022 | 0.0000 | 0.0000 |
0.0000 | 1.4718 | 0.0000 | |
0.0000 | 0.0000 | 1.5088 | |
Eig. Value: | 1.5022 | 1.4718 | 1.5088 |
Ɛ0: | 0.0000 | 0.0000 | 0.0000 |
0.0000 | 0.0000 | 0.0000 | |
0.0000 | 0.0000 | 0.0000 | |
Eig. Value: | 0.0000 | 0.0000 | 0.0000 |