-    PINNOITE     -    MgB2O43H2O

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:  77  P4_2 
Lattice parameters (Å):  7.6140  7.6140  8.1898 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  77  P4_2 
Lattice parameters (Å):  7.3769  7.3769  7.9429 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  64 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.2500  0.2499  0.2249 
B:  0.3854  0.3757  0.8656 
B:  0.1146  0.1242  0.5842 
O:  0.0000  0.0000  0.9913 
O:  0.5000  0.5000  0.4586 
O:  0.2290  0.4783  0.8094 
O:  0.2710  0.0216  0.6403 
O:  0.3473  0.2271  0.9833 
O:  0.1527  0.2728  0.4665 
O:  0.4808  0.2944  0.7200 
O:  0.0193  0.2055  0.7298 
H:  0.1277  0.3927  0.7860 
H:  0.3723  0.1072  0.6638 
H:  0.3149  0.1100  0.9322 
H:  0.1853  0.3899  0.5178 
H:  0.4632  0.3707  0.6154 
H:  0.0369  0.1292  0.8345 
Mg:  0.7501  0.2500  0.7249 
B:  0.6243  0.3854  0.3656 
B:  0.8758  0.1146  0.0842 
O:  0.0000  0.0000  0.4913 
O:  0.5000  0.5000  0.9586 
O:  0.5217  0.2290  0.3094 
O:  0.9784  0.2710  0.1403 
O:  0.7729  0.3473  0.4833 
O:  0.7272  0.1527  0.9665 
O:  0.7056  0.4808  0.2200 
O:  0.7945  0.0193  0.2298 
H:  0.6073  0.1277  0.2860 
H:  0.8928  0.3723  0.1638 
H:  0.8900  0.3149  0.4322 
H:  0.6101  0.1853  0.0178 
H:  0.6293  0.4632  0.1154 
H:  0.8708  0.0369  0.3345 
Mg:  0.7500  0.7501  0.2249 
B:  0.6146  0.6243  0.8656 
B:  0.8854  0.8758  0.5842 
O:  0.7710  0.5217  0.8094 
O:  0.7290  0.9784  0.6403 
O:  0.6527  0.7729  0.9833 
O:  0.8473  0.7272  0.4665 
O:  0.5192  0.7056  0.7200 
O:  0.9807  0.7945  0.7298 
H:  0.8723  0.6073  0.7860 
H:  0.6277  0.8928  0.6638 
H:  0.6851  0.8900  0.9322 
H:  0.8147  0.6101  0.5178 
H:  0.5368  0.6293  0.6154 
H:  0.9631  0.8708  0.8345 
Mg:  0.2499  0.7500  0.7249 
B:  0.3757  0.6146  0.3656 
B:  0.1242  0.8854  0.0842 
O:  0.4783  0.7710  0.3094 
O:  0.0216  0.7290  0.1403 
O:  0.2271  0.6527  0.4833 
O:  0.2728  0.8473  0.9665 
O:  0.2944  0.5192  0.2200 
O:  0.2055  0.9807  0.2298 
H:  0.3927  0.8723  0.2860 
H:  0.1072  0.6277  0.1638 
H:  0.1100  0.6851  0.4322 
H:  0.3899  0.8147  0.0178 
H:  0.3707  0.5368  0.1154 
H:  0.1292  0.9631  0.3345 
Atom type 

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.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

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
A
129
129
129
129
3.700e+39
2.8
1.220e+39
0.9
4.920e+39
3.7
5
A
137
137
137
138
6
E
146
146
146
146
7
E
146
146
146
146
8
E
153
153
153
153
2.813e+38
0.2
4.673e+38
0.3
7.486e+38
0.6
9
E
153
153
153
153
2.813e+38
0.2
3.064e+38
0.2
5.877e+38
0.4
10
E
156
156
156
156
11
E
156
164
164
156
12
B
173
173
173
173
13
E
187
187
187
187
3.920e+36
0.0
5.389e+36
0.0
9.309e+36
0.0
14
E
187
187
187
187
3.919e+36
0.0
5.389e+36
0.0
9.308e+36
0.0
15
B
200
200
200
200
5.016e+38
0.4
4.519e+38
0.3
9.535e+38
0.7
16
A
205
205
205
206
17
B
206
206
206
208
18
B
208
208
208
211
3.489e+38
0.3
3.852e+38
0.3
7.340e+38
0.5
19
E
214
214
214
214
20
E
214
214
214
214
21
A
215
215
215
215
4.691e+39
3.5
7.036e+37
0.1
4.761e+39
3.5
22
B
232
232
232
232
23
E
236
236
236
236
24
E
236
238
238
236
25
E
238
238
238
238
1.577e+38
0.1
1.686e+38
0.1
3.263e+38
0.2
26
E
238
243
243
238
1.577e+38
0.1
2.652e+38
0.2
4.229e+38
0.3
27
A
249
249
249
249
4.014e+39
3.0
1.614e+37
0.0
4.030e+39
3.0
28
E
251
251
251
251
2.419e+38
0.2
2.888e+38
0.2
5.307e+38
0.4
29
E
251
251
251
251
2.419e+38
0.2
3.765e+38
0.3
6.184e+38
0.5
30
B
256
256
256
256
31
A
257
257
257
262
32
B
262
262
262
266
33
A
267
267
267
278
34
E
278
278
278
278
35
E
278
285
285
294
36
E
297
297
297
297
1.986e+36
0.0
2.731e+36
0.0
4.717e+36
0.0
37
E
297
297
297
297
1.986e+36
0.0
2.731e+36
0.0
4.717e+36
0.0
38
B
299
299
299
299
8.966e+38
0.7
6.724e+38
0.5
1.569e+39
1.2
39
A
314
314
314
314
1.323e+39
1.0
7.542e+38
0.6
2.078e+39
1.5
40
B
324
324
324
324
1.869e+37
0.0
2.268e+37
0.0
4.137e+37
0.0
41
E
333
333
333
333
42
E
333
342
342
333
43
B
342
349
349
342
44
A
350
350
350
353
45
A
368
368
368
370
46
B
377
377
377
377
2.150e+38
0.2
1.886e+38
0.1
4.037e+38
0.3
47
E
378
378
378
378
48
E
378
380
380
378
49
B
387
387
387
387
50
A
388
388
388
388
1.518e+39
1.1
5.305e+38
0.4
2.049e+39
1.5
51
B
390
390
390
390
2.167e+38
0.2
2.921e+38
0.2
5.088e+38
0.4
52
E
392
392
392
392
1.179e+38
0.1
1.294e+38
0.1
2.473e+38
0.2
53
E
392
392
392
392
1.179e+38
0.1
1.947e+38
0.1
3.126e+38
0.2
54
A
406
406
406
406
6.596e+39
4.9
1.031e+38
0.1
6.699e+39
5.0
55
A
418
418
418
421
56
B
424
424
424
424
57
E
443
443
443
443
58
E
443
448
448
443
59
B
452
452
452
452
60
A
458
458
458
459
61
E
467
467
467
467
9.693e+37
0.1
1.597e+38
0.1
2.566e+38
0.2
62
E
467
467
467
467
9.693e+37
0.1
1.068e+38
0.1
2.038e+38
0.2
63
B
494
494
494
494
6.688e+38
0.5
6.063e+38
0.5
1.275e+39
0.9
64
A
495
495
495
495
4.436e+39
3.3
3.244e+37
0.0
4.468e+39
3.3
65
E
500
500
500
500
66
E
500
500
500
500
67
A
501
501
501
502
68
E
516
516
516
516
5.298e+38
0.4
8.767e+38
0.7
1.406e+39
1.0
69
E
516
516
516
516
5.297e+38
0.4
5.801e+38
0.4
1.110e+39
0.8
70
E
521
521
521
521
71
E
521
524
524
521
72
B
525
525
525
525
2.714e+39
2.0
2.540e+39
1.9
5.254e+39
3.9
73
B
532
532
532
532
74
A
537
537
537
538
75
B
551
551
551
551
2.144e+39
1.6
2.203e+39
1.6
4.346e+39
3.2
76
A
557
557
557
557
1.869e+39
1.4
5.305e+38
0.4
2.400e+39
1.8
77
B
558
558
558
558
78
E
577
577
577
577
4.024e+38
0.3
4.930e+38
0.4
8.954e+38
0.7
79
E
577
577
577
577
4.024e+38
0.3
6.137e+38
0.5
1.016e+39
0.8
80
A
585
585
585
588
81
E
593
593
593
593
82
E
593
600
600
593
83
E
604
604
604
604
7.363e+38
0.5
1.137e+39
0.8
1.873e+39
1.4
84
E
604
604
604
604
7.363e+38
0.5
8.880e+38
0.7
1.624e+39
1.2
85
E
630
630
630
630
86
E
630
631
631
630
87
A
635
635
635
635
3.127e+39
2.3
7.343e+38
0.5
3.861e+39
2.9
88
B
636
636
636
636
89
A
640
640
640
640
90
B
642
642
642
642
1.450e+38
0.1
1.878e+38
0.1
3.328e+38
0.2
91
E
659
659
659
659
1.421e+38
0.1
1.683e+38
0.1
3.104e+38
0.2
92
E
659
659
659
659
1.421e+38
0.1
2.225e+38
0.2
3.646e+38
0.3
93
E
661
661
661
661
94
E
661
681
681
661
95
B
733
733
733
733
1.918e+38
0.1
1.463e+38
0.1
3.381e+38
0.3
96
B
740
740
740
740
97
A
754
754
754
754
1.974e+39
1.5
2.703e+33
0.0
1.974e+39
1.5
98
A
754
754
754
756
2.395e+40
17.8
6.506e+33
0.0
2.395e+40
17.8
99
E
758
758
758
758
100
E
758
760
760
758
101
E
765
765
765
765
1.032e+38
0.1
1.113e+38
0.1
2.145e+38
0.2
102
E
765
765
765
765
1.032e+38
0.1
1.725e+38
0.1
2.757e+38
0.2
103
A
784
784
784
800
104
E
800
800
800
800
6.540e+37
0.0
1.063e+38
0.1
1.717e+38
0.1
105
E
800
800
800
800
6.540e+37
0.0
7.357e+37
0.1
1.390e+38
0.1
106
B
800
800
800
803
3.768e+39
2.8
4.656e+39
3.5
8.424e+39
6.3
107
E
810
810
810
810
108
E
810
812
812
810
109
B
812
814
814
812
110
A
817
817
817
817
1.879e+39
1.4
3.998e+38
0.3
2.279e+39
1.7
111
A
823
823
823
823
3.705e+39
2.8
1.438e+39
1.1
5.143e+39
3.8
112
B
872
872
872
872
113
A
903
903
903
903
1.204e+39
0.9
1.833e+37
0.0
1.222e+39
0.9
114
E
904
904
904
904
115
E
904
905
905
904
116
E
917
917
917
917
1.234e+39
0.9
1.739e+39
1.3
2.973e+39
2.2
117
E
917
917
917
917
1.234e+39
0.9
1.656e+39
1.2
2.891e+39
2.2
118
A
920
920
920
934
119
B
934
934
934
941
4.872e+38
0.4
6.100e+38
0.5
1.097e+39
0.8
120
E
942
942
942
942
7.413e+35
0.0
1.019e+36
0.0
1.761e+36
0.0
121
E
942
944
944
942
7.417e+35
0.0
1.020e+36
0.0
1.761e+36
0.0
122
E
944
944
944
944
9.516e+38
0.7
1.433e+39
1.1
2.384e+39
1.8
123
E
944
944
944
944
9.516e+38
0.7
1.184e+39
0.9
2.136e+39
1.6
124
A
979
979
979
983
125
E
983
983
983
983
4.000e+38
0.3
6.614e+38
0.5
1.061e+39
0.8
126
E
983
983
983
988
4.000e+38
0.3
4.386e+38
0.3
8.386e+38
0.6
127
B
988
988
988
994
7.020e+38
0.5
9.373e+38
0.7
1.639e+39
1.2
128
B
994
994
994
998
129
E
998
998
998
998
130
E
998
999
999
999
131
A
999
1020
1020
1020
1.730e+39
1.3
1.296e+39
1.0
3.026e+39
2.3
132
B
1020
1026
1026
1026
133
B
1026
1026
1026
1029
134
E
1029
1029
1029
1029
3.746e+37
0.0
5.365e+37
0.0
9.111e+37
0.1
135
E
1029
1029
1029
1029
3.744e+37
0.0
4.934e+37
0.0
8.679e+37
0.1
136
E
1029
1029
1029
1029
1.153e+38
0.1
1.653e+38
0.1
2.806e+38
0.2
137
E
1029
1038
1038
1029
1.153e+38
0.1
1.517e+38
0.1
2.670e+38
0.2
138
B
1038
1041
1041
1038
4.242e+38
0.3
4.173e+38
0.3
8.415e+38
0.6
139
A
1041
1050
1050
1050
140
A
1050
1073
1073
1072
4.153e+38
0.3
2.379e+36
0.0
4.177e+38
0.3
141
A
1073
1074
1074
1073
3.157e+39
2.3
9.447e+38
0.7
4.102e+39
3.1
142
B
1074
1099
1099
1074
143
B
1099
1119
1119
1099
1.068e+39
0.8
1.024e+39
0.8
2.092e+39
1.6
144
A
1119
1120
1120
1143
145
E
1143
1143
1143
1143
146
E
1143
1150
1150
1148
147
A
1153
1153
1153
1153
6.901e+39
5.1
5.034e+39
3.7
1.194e+40
8.9
148
E
1156
1156
1156
1156
6.603e+38
0.5
1.072e+39
0.8
1.732e+39
1.3
149
E
1156
1156
1156
1156
6.603e+38
0.5
7.439e+38
0.6
1.404e+39
1.0
150
A
1175
1175
1175
1186
151
B
1186
1186
1186
1203
152
B
1203
1203
1203
1234
1.297e+39
1.0
1.296e+39
1.0
2.593e+39
1.9
153
E
1270
1270
1270
1270
154
E
1270
1277
1277
1270
155
E
1303
1303
1303
1303
2.009e+38
0.1
3.328e+38
0.2
5.337e+38
0.4
156
E
1303
1303
1303
1303
2.009e+38
0.1
2.196e+38
0.2
4.205e+38
0.3
157
B
1337
1337
1337
1337
3.728e+39
2.8
5.121e+39
3.8
8.849e+39
6.6
158
A
1338
1338
1338
1340
159
B
1340
1340
1340
1343
160
A
1343
1343
1343
1343
5.974e+38
0.4
3.198e+38
0.2
9.172e+38
0.7
161
E
1345
1345
1345
1345
162
E
1345
1347
1347
1345
163
E
1347
1347
1347
1347
2.401e+38
0.2
3.480e+38
0.3
5.881e+38
0.4
164
E
1347
1349
1349
1347
2.401e+38
0.2
3.124e+38
0.2
5.525e+38
0.4
165
A
1349
1353
1353
1353
166
A
1353
1371
1371
1353
7.110e+38
0.5
3.954e+37
0.0
7.505e+38
0.6
167
B
1371
1374
1374
1371
168
B
1383
1383
1383
1383
7.052e+38
0.5
8.607e+38
0.6
1.566e+39
1.2
169
E
2800
2800
2800
2800
5.070e+37
0.0
6.474e+37
0.0
1.154e+38
0.1
170
E
2800
2808
2808
2800
5.069e+37
0.0
7.467e+37
0.1
1.254e+38
0.1
171
E
2808
2808
2808
2808
1.063e+40
7.9
1.353e+40
10.1
2.416e+40
18.0
172
E
2808
2826
2826
2808
1.063e+40
7.9
1.570e+40
11.7
2.633e+40
19.6
173
A
2903
2903
2903
2903
1.261e+41
93.8
8.295e+39
6.2
1.344e+41
100.0
174
A
2909
2909
2909
2944
7.769e+38
0.6
4.980e+37
0.0
8.267e+38
0.6
175
B
2944
2944
2944
2989
176
B
2989
2989
2989
2997
4.911e+39
3.7
5.866e+39
4.4
1.078e+40
8.0
177
A
3120
3120
3120
3120
8.342e+40
62.0
7.513e+39
5.6
9.093e+40
67.6
178
B
3126
3126
3126
3126
1.879e+40
14.0
2.581e+40
19.2
4.460e+40
33.2
179
E
3148
3148
3148
3148
6.419e+39
4.8
7.721e+39
5.7
1.414e+40
10.5
180
E
3148
3148
3148
3148
6.419e+39
4.8
9.932e+39
7.4
1.635e+40
12.2
181
E
3158
3158
3158
3158
1.935e+36
0.0
2.350e+36
0.0
4.285e+36
0.0
182
E
3158
3168
3168
3158
1.935e+36
0.0
2.971e+36
0.0
4.906e+36
0.0
183
A
3168
3185
3185
3182
184
B
3185
3187
3187
3185
185
A
3324
3324
3324
3324
1.144e+41
85.1
1.771e+39
1.3
1.162e+41
86.4
186
B
3328
3328
3328
3328
187
E
3371
3371
3371
3371
8.050e+35
0.0
1.263e+36
0.0
2.068e+36
0.0
188
E
3371
3372
3372
3371
8.051e+35
0.0
9.510e+35
0.0
1.756e+36
0.0
189
E
3372
3372
3372
3372
2.108e+38
0.2
3.361e+38
0.3
5.470e+38
0.4
190
E
3372
3397
3397
3372
2.108e+38
0.2
2.437e+38
0.2
4.545e+38
0.3
191
B
3397
3400
3400
3397
2.127e+40
15.8
2.089e+40
15.5
4.216e+40
31.4
192
A
3407
3407
3407
3408
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.