-    STARKEYITE     -    MgSO44(H2O)

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in 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:  14  P2_1/n 
Lattice parameters (Å):  3.1338  7.1989  4.1831 
Angles (°):  90  90.85  90 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  5.7098  13.1434  7.6741 
Angles (°):  9.00000000E+01  8.99449792E+01  9.00000000E+01 

Cell contents: 

Number of atoms:  72 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Mg:  0.0756  0.1056  0.2257 
S:  0.1971  0.1084  0.8240 
O:  0.9992  0.0475  0.7576 
O:  0.2618  0.0743  0.9996 
O:  0.4031  0.0932  0.7075 
O:  0.1318  0.2163  0.8207 
O:  0.3673  0.0770  0.3581 
O:  0.7784  0.1418  0.0918 
O:  0.8910  0.1251  0.4471 
O:  0.1877  0.2505  0.2137 
H:  0.3768  0.0882  0.4851 
H:  0.4672  0.0178  0.3287 
H:  0.6884  0.1922  0.1605 
H:  0.6696  0.0908  0.0475 
H:  0.7938  0.1859  0.4645 
H:  0.9205  0.0938  0.5624 
H:  0.3348  0.2640  0.2775 
H:  0.5868  0.1881  0.7217 
Mg:  0.4244  0.6056  0.2743 
S:  0.3029  0.6084  0.6760 
O:  0.5008  0.5475  0.7424 
O:  0.2382  0.5743  0.5004 
O:  0.0969  0.5932  0.7925 
O:  0.3682  0.7163  0.6793 
O:  0.1327  0.5770  0.1419 
O:  0.7216  0.6418  0.4082 
O:  0.6090  0.6251  0.0529 
O:  0.3123  0.7505  0.2863 
H:  0.1232  0.5882  0.0149 
H:  0.0328  0.5178  0.1713 
H:  0.8116  0.6922  0.3395 
H:  0.8304  0.5908  0.4525 
H:  0.7062  0.6859  0.0355 
H:  0.5795  0.5938  0.9376 
H:  0.1652  0.7640  0.2225 
H:  0.9132  0.6881  0.7783 
Mg:  0.9244  0.8944  0.7743 
S:  0.8029  0.8916  0.1760 
O:  0.0008  0.9525  0.2424 
O:  0.7382  0.9257  0.0004 
O:  0.5969  0.9068  0.2925 
O:  0.8682  0.7837  0.1793 
O:  0.6327  0.9230  0.6419 
O:  0.2216  0.8582  0.9082 
O:  0.1090  0.8749  0.5529 
O:  0.8123  0.7495  0.7863 
H:  0.6232  0.9118  0.5149 
H:  0.5328  0.9822  0.6713 
H:  0.3116  0.8078  0.8395 
H:  0.3304  0.9092  0.9525 
H:  0.2062  0.8141  0.5355 
H:  0.0795  0.9062  0.4376 
H:  0.6652  0.7360  0.7225 
H:  0.4132  0.8119  0.2783 
Mg:  0.5756  0.3944  0.7257 
S:  0.6971  0.3916  0.3240 
O:  0.4992  0.4525  0.2576 
O:  0.7618  0.4257  0.4996 
O:  0.9031  0.4068  0.2075 
O:  0.6318  0.2837  0.3207 
O:  0.8673  0.4230  0.8581 
O:  0.2784  0.3582  0.5918 
O:  0.3910  0.3749  0.9471 
O:  0.6877  0.2495  0.7137 
H:  0.8768  0.4118  0.9851 
H:  0.9672  0.4822  0.8287 
H:  0.1884  0.3078  0.6605 
H:  0.1696  0.4092  0.5475 
H:  0.2938  0.3141  0.9645 
H:  0.4205  0.4062  0.0624 
H:  0.8348  0.2360  0.7775 
H:  0.0868  0.3119  0.2217 
Atom type  X  Y  Z 

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: 

Size:

 Nx:  Ny:  Nz: 
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.
     

Powder Raman 

Powder Raman spectrum

The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

Data about the phonon modes

Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.

1
ac
0
0
0
0
2
ac
0
0
0
0
3
ac
0
0
0
0
4
Bg
52
52
52
52
6.907e+39
4.6
7.907e+39
5.3
1.481e+40
10.0
5
Au
55
55
55
55
6
Ag
67
67
67
67
9.209e+38
0.6
9.394e+38
0.6
1.860e+39
1.3
7
Au
80
80
80
80
8
Ag
80
80
83
80
9.925e+38
0.7
7.423e+38
0.5
1.735e+39
1.2
9
Bg
90
90
90
90
1.869e+37
0.0
2.571e+37
0.0
4.440e+37
0.0
10
Bg
90
90
90
90
8.960e+38
0.6
1.103e+39
0.7
1.999e+39
1.3
11
Ag
92
92
92
92
1.024e+39
0.7
7.315e+38
0.5
1.755e+39
1.2
12
Bu
95
99
95
95
13
Bg
102
102
102
102
2.901e+38
0.2
4.608e+38
0.3
7.509e+38
0.5
14
Ag
112
112
112
112
2.574e+39
1.7
2.201e+39
1.5
4.775e+39
3.2
15
Ag
116
116
116
116
2.463e+39
1.7
1.805e+39
1.2
4.268e+39
2.9
16
Bg
118
118
118
118
7.110e+37
0.0
9.776e+37
0.1
1.689e+38
0.1
17
Au
121
121
121
121
18
Bu
124
124
124
124
19
Ag
124
125
124
124
6.025e+38
0.4
1.375e+38
0.1
7.399e+38
0.5
20
Bg
136
136
136
136
1.795e+38
0.1
2.468e+38
0.2
4.263e+38
0.3
21
Au
137
137
137
137
22
Bu
137
138
143
137
23
Bu
143
144
143
143
24
Bg
144
144
144
144
4.676e+37
0.0
7.830e+37
0.1
1.251e+38
0.1
25
Ag
150
150
150
150
1.061e+38
0.1
3.178e+37
0.0
1.378e+38
0.1
26
Au
151
151
151
151
27
Bg
155
155
155
155
4.319e+37
0.0
6.823e+37
0.0
1.114e+38
0.1
28
Au
155
155
156
155
29
Bu
156
156
163
157
30
Bg
165
165
165
165
6.364e+38
0.4
8.575e+38
0.6
1.494e+39
1.0
31
Ag
168
168
168
168
1.627e+39
1.1
4.142e+38
0.3
2.041e+39
1.4
32
Bu
173
173
173
178
33
Bg
178
178
178
179
8.609e+37
0.1
9.493e+37
0.1
1.810e+38
0.1
34
Ag
179
179
179
181
4.212e+38
0.3
4.304e+38
0.3
8.516e+38
0.6
35
Bu
184
185
184
184
36
Au
185
187
186
185
37
Ag
193
193
193
193
5.203e+38
0.4
1.816e+38
0.1
7.019e+38
0.5
38
Bu
194
194
194
194
39
Bg
194
195
194
194
7.772e+38
0.5
1.104e+39
0.7
1.881e+39
1.3
40
Au
195
197
196
195
41
Ag
197
197
197
197
5.086e+38
0.3
5.127e+38
0.3
1.021e+39
0.7
42
Au
197
198
198
197
43
Bg
199
199
199
199
7.183e+37
0.0
1.209e+38
0.1
1.928e+38
0.1
44
Bu
202
203
202
204
45
Ag
216
216
216
216
1.546e+39
1.0
2.003e+38
0.1
1.746e+39
1.2
46
Bu
220
221
220
221
47
Bg
221
223
221
221
5.280e+38
0.4
6.692e+38
0.5
1.197e+39
0.8
48
Au
223
230
228
223
49
Ag
230
236
230
230
8.532e+38
0.6
1.698e+38
0.1
1.023e+39
0.7
50
Bu
243
243
243
243
51
Bg
243
244
243
244
2.827e+38
0.2
3.744e+38
0.3
6.571e+38
0.4
52
Ag
244
244
244
246
1.260e+39
0.8
1.492e+39
1.0
2.752e+39
1.9
53
Au
250
250
250
250
54
Bg
250
250
252
250
5.830e+38
0.4
6.202e+38
0.4
1.203e+39
0.8
55
Bu
252
252
253
255
56
Ag
257
257
257
257
2.614e+39
1.8
1.188e+38
0.1
2.733e+39
1.8
57
Bg
257
257
257
257
1.406e+38
0.1
1.764e+38
0.1
3.171e+38
0.2
58
Au
258
258
259
258
59
Au
266
266
267
266
60
Bg
267
267
269
267
1.160e+38
0.1
1.957e+38
0.1
3.116e+38
0.2
61
Bu
269
271
270
271
62
Ag
271
272
271
274
2.163e+39
1.5
1.157e+39
0.8
3.320e+39
2.2
63
Bu
281
283
281
283
64
Au
283
283
287
286
65
Bu
287
292
291
296
66
Ag
296
296
296
301
1.249e+39
0.8
7.915e+38
0.5
2.041e+39
1.4
67
Au
301
301
302
302
68
Bg
302
302
304
302
1.031e+39
0.7
1.147e+39
0.8
2.178e+39
1.5
69
Bu
337
337
337
344
70
Au
344
344
345
345
71
Bg
345
345
346
345
9.685e+37
0.1
1.082e+38
0.1
2.050e+38
0.1
72
Ag
346
346
346
346
3.944e+39
2.7
1.106e+39
0.7
5.050e+39
3.4
73
Au
411
411
411
411
74
Bu
411
411
411
411
75
Bg
411
417
411
412
2.347e+39
1.6
2.508e+39
1.7
4.855e+39
3.3
76
Ag
417
417
417
417
9.374e+38
0.6
9.002e+38
0.6
1.838e+39
1.2
77
Ag
421
421
421
421
1.499e+39
1.0
1.460e+39
1.0
2.959e+39
2.0
78
Au
424
424
425
424
79
Bg
425
425
425
425
9.380e+38
0.6
1.249e+39
0.8
2.187e+39
1.5
80
Bu
427
428
427
430
81
Bg
433
433
433
433
4.346e+39
2.9
6.692e+39
4.5
1.104e+40
7.4
82
Bu
437
437
437
437
83
Ag
438
438
438
438
3.171e+39
2.1
2.466e+39
1.7
5.637e+39
3.8
84
Au
446
446
451
446
85
Au
460
460
462
460
86
Ag
467
467
467
467
1.971e+39
1.3
1.097e+39
0.7
3.068e+39
2.1
87
Bu
468
469
468
468
88
Au
470
470
470
470
89
Au
470
471
478
471
90
Ag
478
478
479
478
6.381e+39
4.3
4.951e+39
3.3
1.133e+40
7.6
91
Bg
480
480
480
480
6.323e+38
0.4
9.372e+38
0.6
1.570e+39
1.1
92
Bg
493
493
493
493
5.110e+38
0.3
7.026e+38
0.5
1.214e+39
0.8
93
Ag
496
496
496
496
8.224e+38
0.6
2.625e+38
0.2
1.085e+39
0.7
94
Bg
497
497
497
497
5.254e+38
0.4
6.867e+38
0.5
1.212e+39
0.8
95
Bu
499
500
499
499
96
Au
501
501
502
501
97
Bu
510
515
510
520
98
Au
520
520
520
520
99
Ag
520
520
528
525
9.044e+38
0.6
9.829e+38
0.7
1.887e+39
1.3
100
Bg
529
529
529
529
6.075e+38
0.4
6.558e+38
0.4
1.263e+39
0.9
101
Ag
551
551
551
551
5.468e+39
3.7
4.227e+39
2.8
9.695e+39
6.5
102
Bg
553
553
553
553
2.086e+39
1.4
2.826e+39
1.9
4.912e+39
3.3
103
Bu
568
572
568
572
104
Au
572
574
576
573
105
Au
578
578
581
578
106
Bg
581
581
584
581
2.243e+39
1.5
2.399e+39
1.6
4.642e+39
3.1
107
Ag
584
584
588
584
2.020e+39
1.4
1.410e+39
0.9
3.431e+39
2.3
108
Bu
590
591
590
596
109
Au
596
596
598
598
110
Bu
598
598
598
598
111
Bg
598
601
600
603
5.781e+38
0.4
8.216e+38
0.6
1.400e+39
0.9
112
Ag
604
604
604
604
2.177e+39
1.5
1.372e+39
0.9
3.549e+39
2.4
113
Bg
607
607
607
607
3.845e+37
0.0
5.900e+37
0.0
9.746e+37
0.1
114
Ag
607
607
607
607
1.805e+39
1.2
1.247e+39
0.8
3.052e+39
2.1
115
Au
608
608
617
608
116
Ag
617
617
617
617
1.867e+39
1.3
2.090e+39
1.4
3.957e+39
2.7
117
Bu
620
623
620
622
118
Bg
623
624
623
623
1.062e+39
0.7
1.250e+39
0.8
2.313e+39
1.6
119
Au
632
632
633
632
120
Au
635
635
639
635
121
Bu
639
650
650
647
122
Ag
650
657
662
650
1.493e+39
1.0
1.166e+39
0.8
2.659e+39
1.8
123
Bg
662
662
671
662
1.974e+39
1.3
2.714e+39
1.8
4.688e+39
3.2
124
Bu
671
687
671
689
125
Bg
707
707
707
707
2.123e+38
0.1
3.255e+38
0.2
5.378e+38
0.4
126
Ag
711
711
711
711
4.617e+38
0.3
5.050e+38
0.3
9.667e+38
0.7
127
Au
712
712
713
712
128
Ag
717
717
717
717
5.689e+38
0.4
4.327e+38
0.3
1.002e+39
0.7
129
Bu
718
722
718
718
130
Bu
726
731
726
729
131
Bg
731
736
731
731
5.910e+38
0.4
7.434e+38
0.5
1.334e+39
0.9
132
Ag
736
743
736
736
5.668e+38
0.4
2.099e+38
0.1
7.767e+38
0.5
133
Bu
748
749
748
751
134
Au
751
751
752
752
135
Bg
752
752
758
759
3.277e+38
0.2
5.222e+38
0.4
8.499e+38
0.6
136
Ag
762
762
762
762
1.557e+39
1.0
2.183e+38
0.1
1.776e+39
1.2
137
Au
766
766
771
766
138
Bg
780
780
780
780
6.983e+38
0.5
8.001e+38
0.5
1.498e+39
1.0
139
Au
782
782
783
782
140
Ag
783
783
789
783
9.177e+38
0.6
1.397e+38
0.1
1.057e+39
0.7
141
Bu
789
793
798
790
142
Bg
798
798
799
798
4.388e+37
0.0
4.797e+37
0.0
9.185e+37
0.1
143
Bu
799
801
805
805
144
Ag
813
813
813
813
1.073e+39
0.7
1.069e+38
0.1
1.180e+39
0.8
145
Au
816
816
816
816
146
Bg
836
836
836
836
9.545e+36
0.0
1.035e+37
0.0
1.990e+37
0.0
147
Au
844
844
844
844
148
Bu
848
848
848
854
149
Bg
877
877
877
877
2.885e+38
0.2
3.966e+38
0.3
6.851e+38
0.5
150
Au
891
891
894
891
151
Ag
900
900
900
900
1.022e+40
6.9
8.335e+38
0.6
1.106e+40
7.4
152
Bu
906
906
906
906
153
Au
981
981
981
981
154
Bu
982
984
982
984
155
Bg
984
984
984
984
1.337e+37
0.0
2.132e+37
0.0
3.469e+37
0.0
156
Ag
985
985
985
985
9.182e+40
61.8
3.668e+37
0.0
9.186e+40
61.8
157
Bu
1047
1048
1047
1048
158
Au
1048
1066
1049
1061
159
Ag
1066
1068
1066
1066
5.484e+39
3.7
4.132e+39
2.8
9.616e+39
6.5
160
Bg
1068
1092
1068
1068
8.787e+38
0.6
1.474e+39
1.0
2.352e+39
1.6
161
Au
1120
1120
1120
1120
162
Ag
1120
1120
1132
1120
2.332e+39
1.6
1.190e+39
0.8
3.522e+39
2.4
163
Bg
1132
1132
1143
1132
1.986e+39
1.3
2.139e+39
1.4
4.125e+39
2.8
164
Bu
1143
1147
1146
1147
165
Bu
1150
1156
1150
1156
166
Ag
1156
1160
1156
1160
4.171e+39
2.8
3.573e+39
2.4
7.744e+39
5.2
167
Au
1160
1172
1182
1185
168
Bg
1185
1185
1185
1197
7.054e+38
0.5
1.190e+39
0.8
1.895e+39
1.3
169
Ag
1515
1515
1515
1515
3.070e+39
2.1
2.553e+39
1.7
5.623e+39
3.8
170
Bu
1519
1520
1519
1521
171
Bg
1521
1521
1521
1522
6.088e+38
0.4
1.023e+39
0.7
1.632e+39
1.1
172
Au
1528
1528
1529
1528
173
Bu
1542
1545
1542
1545
174
Ag
1547
1547
1547
1547
9.489e+38
0.6
7.518e+38
0.5
1.701e+39
1.1
175
Au
1553
1553
1554
1553
176
Bg
1562
1562
1562
1562
1.336e+39
0.9
1.439e+39
1.0
2.775e+39
1.9
177
Bu
1565
1568
1565
1566
178
Au
1568
1570
1568
1568
179
Au
1585
1585
1588
1585
180
Ag
1588
1588
1589
1588
7.616e+38
0.5
4.798e+38
0.3
1.241e+39
0.8
181
Bu
1589
1590
1589
1590
182
Bg
1590
1590
1590
1595
8.695e+37
0.1
1.467e+38
0.1
2.336e+38
0.2
183
Bg
1660
1660
1660
1660
1.255e+38
0.1
1.959e+38
0.1
3.214e+38
0.2
184
Ag
1660
1660
1660
1660
1.428e+38
0.1
3.757e+37
0.0
1.804e+38
0.1
185
Au
3165
3165
3169
3165
186
Ag
3169
3169
3175
3169
3.845e+39
2.6
2.077e+39
1.4
5.921e+39
4.0
187
Bu
3175
3187
3189
3179
188
Bg
3190
3190
3190
3190
1.554e+40
10.5
2.283e+40
15.4
3.836e+40
25.8
189
Bg
3215
3215
3215
3215
1.023e+40
6.9
1.014e+40
6.8
2.037e+40
13.7
190
Bg
3215
3215
3215
3215
1.668e+40
11.2
1.392e+40
9.4
3.059e+40
20.6
191
Bu
3228
3230
3228
3229
192
Au
3230
3230
3230
3230
193
Ag
3233
3233
3233
3233
1.799e+40
12.1
2.631e+39
1.8
2.062e+40
13.9
194
Bg
3234
3234
3234
3234
2.448e+39
1.6
2.615e+39
1.8
5.063e+39
3.4
195
Au
3251
3251
3256
3251
196
Bu
3256
3256
3260
3259
197
Ag
3263
3263
3263
3263
1.331e+40
9.0
1.231e+40
8.3
2.562e+40
17.2
198
Au
3263
3263
3264
3263
199
Bg
3264
3264
3266
3264
6.837e+39
4.6
1.105e+40
7.4
1.788e+40
12.0
200
Bu
3267
3284
3267
3271
201
Ag
3297
3297
3297
3297
9.572e+39
6.4
3.621e+39
2.4
1.319e+40
8.9
202
Bg
3300
3300
3300
3300
4.438e+39
3.0
6.197e+39
4.2
1.063e+40
7.2
203
Bu
3301
3306
3301
3303
204
Au
3306
3312
3312
3306
205
Ag
3312
3320
3320
3312
1.469e+41
98.9
1.702e+39
1.1
1.486e+41
100.0
206
Bg
3331
3331
3331
3331
4.011e+39
2.7
4.570e+39
3.1
8.581e+39
5.8
207
Au
3345
3345
3346
3345
208
Bu
3346
3358
3346
3403
209
Bu
3425
3425
3425
3425
210
Ag
3425
3435
3425
3426
3.854e+40
25.9
1.196e+39
0.8
3.974e+40
26.7
211
Au
3436
3436
3458
3436
212
Bg
3458
3458
3458
3458
4.003e+39
2.7
6.196e+39
4.2
1.020e+40
6.9
213
Au
3546
3546
3551
3546
214
Bu
3551
3553
3555
3553
215
Ag
3555
3555
3556
3555
2.766e+40
18.6
3.411e+39
2.3
3.107e+40
20.9
216
Bg
3562
3562
3562
3562
1.643e+39
1.1
2.107e+39
1.4
3.749e+39
2.5
No.  Char.  ω TO  ω LOx  ω LOy  ω LOz  I ∥  I ⊥  I Total 

You can define the size of the supercell for the visualization of the vibration.

Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.