Datasets:
atomgptlab
/
ramangpt_dft

Dataset card Data Studio Files
xet
 Community
1
instruction
stringclasses
1 value
input
stringlengths
178
510
id
stringlengths
6
9
peak_text
stringlengths
13
336
output
stringlengths
63
821
Below is a description of a material.
The chemical formula is: Sr3SmRhO6. The Raman spectrum shows main peaks at: 116.8cm-1(0.03), 150.3cm-1(0.08), 241.0cm-1(0.19), 303.0cm-1(0.03), 365.1cm-1(0.1), 388.9cm-1(0.06), 470.1cm-1(0.58), 503.5cm-1(0.8), 517.8cm-1(1.0), 560.8cm-1(0.53). Generate atomic structure description with lattice lengths, angles, coordinat...
mp-17829
116.8cm-1(0.03), 150.3cm-1(0.08), 241.0cm-1(0.19), 303.0cm-1(0.03), 365.1cm-1(0.1), 388.9cm-1(0.06), 470.1cm-1(0.58), 503.5cm-1(0.8), 517.8cm-1(1.0), 560.8cm-1(0.53)
6.79 6.79 6.79 91 91 91 O 0.210 0.550 0.414 O 0.414 0.210 0.550 O 0.550 0.414 0.210 O 0.950 0.290 0.086 O 0.086 0.950 0.290 O 0.290 0.086 0.950 O 0.790 0.450 0.586 O 0.586 0.790 0.450 O 0.450 0.586 0.790 O 0.050 0.710 0.914 O 0.710 0.914 0.050 O 0.914 0.050 0.710 Sr 0.381 0.750 0.119 Sr 0.750 0.119 0.381 Sr 0.119 0.381...
Below is a description of a material.
The chemical formula is: Al2O3. The Raman spectrum shows main peaks at: 236.2cm-1(0.41), 393.7cm-1(0.09), 431.9cm-1(0.28), 455.8cm-1(0.08), 522.6cm-1(0.1), 551.3cm-1(0.22), 599.0cm-1(0.23), 723.1cm-1(0.84), 747.0cm-1(0.38), 766.1cm-1(0.52), 818.6cm-1(1.0). Generate atomic structure description with lattice lengths, ang...
mp-7048
236.2cm-1(0.41), 393.7cm-1(0.09), 431.9cm-1(0.28), 455.8cm-1(0.08), 522.6cm-1(0.1), 551.3cm-1(0.22), 599.0cm-1(0.23), 723.1cm-1(0.84), 747.0cm-1(0.38), 766.1cm-1(0.52), 818.6cm-1(1.0)
6.08 6.08 5.64 103 103 27 O 0.162 0.162 0.610 O 0.838 0.838 0.390 O 0.495 0.495 0.757 O 0.505 0.505 0.243 O 0.827 0.827 0.934 O 0.173 0.173 0.066 Al 0.091 0.091 0.296 Al 0.909 0.909 0.704 Al 0.342 0.342 0.183 Al 0.658 0.658 0.817
Below is a description of a material.
The chemical formula is: BaY2Te4. The Raman spectrum shows main peaks at: 69.1cm-1(0.73), 88.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17872
69.1cm-1(0.73), 88.2cm-1(1.0)
13.60 4.42 16.03 90 90 90 Y 0.062 0.750 0.109 Y 0.938 0.250 0.891 Y 0.562 0.750 0.391 Y 0.438 0.250 0.609 Y 0.921 0.250 0.404 Y 0.079 0.750 0.596 Y 0.421 0.250 0.096 Y 0.579 0.750 0.904 Te 0.525 0.250 0.784 Te 0.475 0.750 0.216 Te 0.025 0.250 0.716 Te 0.975 0.750 0.284 Te 0.911 0.250 0.078 Te 0.089 0.750 0.922 Te 0.411...
Below is a description of a material.
The chemical formula is: KAlSiO4. The Raman spectrum shows main peaks at: 231.4cm-1(0.05), 336.4cm-1(1.0), 408.0cm-1(0.11), 947.5cm-1(0.31), 971.4cm-1(0.22). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9480
231.4cm-1(0.05), 336.4cm-1(1.0), 408.0cm-1(0.11), 947.5cm-1(0.31), 971.4cm-1(0.22)
5.17 5.17 8.81 90 90 120 O 0.667 0.333 0.243 O 0.333 0.667 0.743 O 0.376 0.985 0.500 O 0.609 0.624 0.500 O 0.015 0.391 0.500 O 0.391 0.015 0.000 O 0.624 0.609 0.000 O 0.985 0.376 0.000 Al 0.333 0.667 0.941 Al 0.667 0.333 0.441 Si 0.667 0.333 0.058 Si 0.333 0.667 0.558 K 0.000 0.000 0.247 K 0.000 0.000 0.747
Below is a description of a material.
The chemical formula is: GaP. The Raman spectrum shows main peaks at: 350.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8882
350.8cm-1(1.0)
3.83 3.83 6.31 90 90 120 P 0.667 0.333 0.874 P 0.333 0.667 0.374 Ga 0.667 0.333 0.500 Ga 0.333 0.667 0.000
Below is a description of a material.
The chemical formula is: CaP2H2O7. The Raman spectrum shows main peaks at: 288.7cm-1(0.05), 379.4cm-1(0.25), 441.5cm-1(0.11), 455.8cm-1(0.15), 474.9cm-1(0.12), 579.9cm-1(0.14), 718.3cm-1(1.0), 852.0cm-1(0.09), 918.8cm-1(0.31). Generate atomic structure description with lattice lengths, angles, coordinates and atom type...
mp-643898
288.7cm-1(0.05), 379.4cm-1(0.25), 441.5cm-1(0.11), 455.8cm-1(0.15), 474.9cm-1(0.12), 579.9cm-1(0.14), 718.3cm-1(1.0), 852.0cm-1(0.09), 918.8cm-1(0.31)
5.43 5.43 9.82 97 97 94 Ca 0.000 0.000 0.000 Ca 1.000 1.000 0.500 P 0.221 0.447 0.807 P 0.553 0.779 0.693 P 0.779 0.553 0.193 P 0.447 0.221 0.307 H 0.916 0.518 0.650 H 0.482 0.084 0.850 H 0.084 0.482 0.350 H 0.518 0.916 0.150 O 0.269 0.215 0.874 O 0.785 0.731 0.626 O 0.731 0.785 0.126 O 0.215 0.269 0.374 O 0.024 0.368 ...
Below is a description of a material.
The chemical formula is: KLiSO4. The Raman spectrum shows main peaks at: 403.3cm-1(0.04), 460.6cm-1(0.04), 608.5cm-1(0.08), 971.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6800
403.3cm-1(0.04), 460.6cm-1(0.04), 608.5cm-1(0.08), 971.4cm-1(1.0)
5.13 5.13 8.71 90 90 120 Li 0.333 0.667 0.507 Li 0.667 0.333 0.007 O 0.943 0.605 0.562 O 0.605 0.943 0.062 O 0.662 0.057 0.562 O 0.395 0.338 0.562 O 0.333 0.667 0.288 O 0.667 0.333 0.788 O 0.338 0.395 0.062 O 0.057 0.662 0.062 S 0.333 0.667 0.117 S 0.667 0.333 0.617 K 0.000 0.000 0.819 K 0.000 0.000 0.319
Below is a description of a material.
The chemical formula is: NaNbO3. The Raman spectrum shows main peaks at: 88.2cm-1(0.03), 212.3cm-1(0.23), 245.7cm-1(0.32), 322.1cm-1(0.06), 546.5cm-1(0.41), 589.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4514
88.2cm-1(0.03), 212.3cm-1(0.23), 245.7cm-1(0.32), 322.1cm-1(0.06), 546.5cm-1(0.41), 589.4cm-1(1.0)
5.61 5.61 5.61 58 58 58 O 0.320 0.180 0.757 O 0.757 0.320 0.180 O 0.180 0.757 0.320 O 0.257 0.680 0.820 O 0.680 0.820 0.257 O 0.820 0.257 0.680 Na 0.727 0.727 0.727 Na 0.227 0.227 0.227 Nb 0.987 0.987 0.987 Nb 0.487 0.487 0.487
Below is a description of a material.
The chemical formula is: BiBPbO4. The Raman spectrum shows main peaks at: 83.4cm-1(0.59), 164.6cm-1(0.63), 212.3cm-1(0.83), 236.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-556601
83.4cm-1(0.59), 164.6cm-1(0.63), 212.3cm-1(0.83), 236.2cm-1(1.0)
7.60 7.39 10.47 90 133 90 Bi 0.182 1.000 0.341 Bi 0.182 0.500 0.841 Bi 0.818 0.000 0.659 Bi 0.818 0.500 0.159 B 0.000 0.751 0.010 B 1.000 0.249 0.990 B 0.000 0.749 0.510 B 1.000 0.251 0.490 Pb 0.500 0.102 0.816 Pb 0.500 0.398 0.316 Pb 0.500 0.602 0.684 Pb 0.500 0.898 0.184 O 0.500 0.100 0.393 O 0.210 0.209 0.528 O 0.50...
Below is a description of a material.
The chemical formula is: CdPdF6. The Raman spectrum shows main peaks at: 250.5cm-1(0.11), 536.9cm-1(0.42), 570.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-13984
250.5cm-1(0.11), 536.9cm-1(0.42), 570.4cm-1(1.0)
5.63 5.63 5.63 53 53 53 F 0.780 0.389 0.065 F 0.389 0.065 0.780 F 0.935 0.220 0.611 F 0.611 0.935 0.220 F 0.220 0.611 0.935 F 0.065 0.780 0.389 Pd 0.000 0.000 0.000 Cd 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: Li2NbOF5. The Raman spectrum shows main peaks at: 260.1cm-1(0.04), 303.0cm-1(0.06), 326.9cm-1(0.11), 570.4cm-1(0.16), 918.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-755505
260.1cm-1(0.04), 303.0cm-1(0.06), 326.9cm-1(0.11), 570.4cm-1(0.16), 918.8cm-1(1.0)
4.96 4.96 4.57 90 90 119 Li 0.653 0.335 0.493 Li 0.335 0.653 0.493 Nb 0.975 0.975 0.980 O 0.686 0.686 0.750 F 0.322 0.322 0.257 F 0.330 0.005 0.757 F 0.009 0.686 0.256 F 0.686 0.009 0.256 F 0.005 0.330 0.757
Below is a description of a material.
The chemical formula is: TlInS2. The Raman spectrum shows main peaks at: 178.9cm-1(0.05), 269.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22566
178.9cm-1(0.05), 269.6cm-1(1.0)
7.62 7.62 7.62 29 29 29 S 0.232 0.232 0.232 S 0.768 0.768 0.768 In 0.500 0.500 0.500 Tl 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: BaBr2O6. The Raman spectrum shows main peaks at: 346.0cm-1(0.03), 417.6cm-1(0.03), 737.4cm-1(0.34), 785.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-554626
346.0cm-1(0.03), 417.6cm-1(0.03), 737.4cm-1(0.34), 785.2cm-1(1.0)
7.33 7.33 8.47 122 122 66 Ba 0.147 0.853 0.750 Ba 0.853 0.147 0.250 Br 0.700 0.677 0.682 Br 0.300 0.323 0.318 Br 0.677 0.700 0.182 Br 0.323 0.300 0.818 O 0.198 0.088 0.153 O 0.912 0.802 0.347 O 0.802 0.912 0.847 O 0.406 0.217 0.001 O 0.754 0.430 0.077 O 0.088 0.198 0.653 O 0.594 0.783 0.999 O 0.783 0.594 0.499 O 0.217 ...
Below is a description of a material.
The chemical formula is: BaYAgTe3. The Raman spectrum shows main peaks at: 78.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-10337
78.6cm-1(1.0)
7.72 7.72 11.28 90 90 146 Y 0.000 0.000 0.000 Y 0.000 0.000 0.500 Ag 0.469 0.531 0.250 Ag 0.531 0.469 0.750 Te 0.640 0.360 0.950 Te 0.080 0.920 0.250 Te 0.360 0.640 0.450 Te 0.360 0.640 0.050 Te 0.640 0.360 0.550 Te 0.920 0.080 0.750 Ba 0.756 0.244 0.250 Ba 0.244 0.756 0.750
Below is a description of a material.
The chemical formula is: CsGeBiS4. The Raman spectrum shows main peaks at: 69.1cm-1(0.2), 107.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-553970
69.1cm-1(0.2), 107.3cm-1(1.0)
6.54 6.78 18.58 90 108 90 Cs 0.730 0.745 0.468 Cs 0.270 0.255 0.532 Cs 0.730 0.755 0.968 Cs 0.270 0.245 0.032 Ge 0.211 0.770 0.665 Ge 0.211 0.730 0.165 Ge 0.789 0.270 0.835 Ge 0.789 0.230 0.335 Bi 0.235 0.282 0.276 Bi 0.765 0.782 0.224 Bi 0.765 0.718 0.724 Bi 0.235 0.218 0.776 S 0.030 0.989 0.357 S 0.416 0.741 0.091 S ...
Below is a description of a material.
The chemical formula is: Al2CdSe4. The Raman spectrum shows main peaks at: 64.3cm-1(0.1), 131.2cm-1(1.0), 174.1cm-1(0.08), 326.9cm-1(0.1), 369.8cm-1(0.05). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3159
64.3cm-1(0.1), 131.2cm-1(1.0), 174.1cm-1(0.08), 326.9cm-1(0.1), 369.8cm-1(0.05)
6.73 6.73 6.73 129 129 74 Al 0.250 0.750 0.500 Al 0.500 0.500 0.000 Se 0.122 0.586 0.986 Se 0.600 0.136 0.014 Se 0.414 0.400 0.536 Se 0.864 0.878 0.464 Cd 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: BaY2O4. The Raman spectrum shows main peaks at: 126.4cm-1(0.76), 193.2cm-1(0.42), 217.1cm-1(1.0), 241.0cm-1(0.3). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3952
126.4cm-1(0.76), 193.2cm-1(0.42), 217.1cm-1(1.0), 241.0cm-1(0.3)
10.34 3.44 12.05 90 90 90 O 0.290 0.750 0.160 O 0.710 0.250 0.840 O 0.790 0.750 0.340 O 0.210 0.250 0.660 O 0.384 0.750 0.482 O 0.616 0.250 0.518 O 0.884 0.750 0.018 O 0.116 0.250 0.982 O 0.982 0.750 0.783 O 0.018 0.250 0.217 O 0.482 0.750 0.717 O 0.518 0.250 0.283 O 0.070 0.750 0.425 O 0.930 0.250 0.575 O 0.570 0.750 ...
Below is a description of a material.
The chemical formula is: CaAlF5. The Raman spectrum shows main peaks at: 102.5cm-1(0.04), 164.6cm-1(0.13), 174.1cm-1(0.13), 231.4cm-1(0.5), 255.3cm-1(1.0), 269.6cm-1(0.96). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-16795
102.5cm-1(0.04), 164.6cm-1(0.13), 174.1cm-1(0.13), 231.4cm-1(0.5), 255.3cm-1(1.0), 269.6cm-1(0.96)
5.34 9.82 7.32 90 109 90 F 0.150 0.382 0.009 F 0.850 0.882 0.491 F 0.850 0.618 0.991 F 0.150 0.118 0.509 F 0.362 0.212 0.841 F 0.638 0.712 0.659 F 0.638 0.788 0.159 F 0.362 0.288 0.341 F 0.383 0.610 0.316 F 0.617 0.110 0.184 F 0.617 0.390 0.684 F 0.383 0.890 0.816 F 0.659 0.364 0.139 F 0.341 0.864 0.361 F 0.341 0.636 0...
Below is a description of a material.
The chemical formula is: Sr3ErRhO6. The Raman spectrum shows main peaks at: 155.0cm-1(0.08), 255.3cm-1(0.23), 369.8cm-1(0.1), 384.2cm-1(0.07), 479.6cm-1(0.32), 527.4cm-1(0.73), 541.7cm-1(1.0), 579.9cm-1(0.35). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17149
155.0cm-1(0.08), 255.3cm-1(0.23), 369.8cm-1(0.1), 384.2cm-1(0.07), 479.6cm-1(0.32), 527.4cm-1(0.73), 541.7cm-1(1.0), 579.9cm-1(0.35)
6.73 6.73 6.73 92 92 92 O 0.591 0.457 0.791 O 0.457 0.791 0.591 O 0.791 0.591 0.457 O 0.909 0.709 0.043 O 0.709 0.043 0.909 O 0.043 0.909 0.709 O 0.409 0.543 0.209 O 0.543 0.209 0.409 O 0.209 0.409 0.543 O 0.091 0.291 0.957 O 0.957 0.091 0.291 O 0.291 0.957 0.091 Sr 0.881 0.250 0.619 Sr 0.619 0.881 0.250 Sr 0.250 0.619...
Below is a description of a material.
The chemical formula is: HoAgTe2. The Raman spectrum shows main peaks at: 97.7cm-1(0.41), 116.8cm-1(0.28), 135.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-12904
97.7cm-1(0.41), 116.8cm-1(0.28), 135.9cm-1(1.0)
6.88 6.88 4.69 90 90 90 Ag 0.000 0.000 0.000 Ag 0.500 0.500 0.000 Te 0.298 0.202 0.302 Te 0.202 0.702 0.698 Te 0.702 0.798 0.302 Te 0.798 0.298 0.698 Ho 0.000 0.500 0.178 Ho 0.500 0.000 0.822
Below is a description of a material.
The chemical formula is: CdI2. The Raman spectrum shows main peaks at: 107.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-567534
107.3cm-1(1.0)
4.22 4.22 54.78 90 90 119 Cd 0.000 0.000 0.500 Cd 0.000 0.000 0.750 Cd 0.333 0.667 0.375 Cd 0.000 0.000 0.000 Cd 0.667 0.333 0.625 Cd 0.333 0.667 0.125 Cd 0.667 0.333 0.875 Cd 0.000 0.000 0.250 I 0.000 0.000 0.594 I 0.667 0.333 0.969 I 0.667 0.333 0.344 I 0.000 0.000 0.156 I 0.333 0.667 0.781 I 0.333 0.667 0.531 I 0.33...
Below is a description of a material.
The chemical formula is: Al2CdS4. The Raman spectrum shows main peaks at: 88.2cm-1(0.05), 174.1cm-1(0.08), 212.3cm-1(1.0), 283.9cm-1(0.05), 360.3cm-1(0.03), 417.6cm-1(0.05). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5928
88.2cm-1(0.05), 174.1cm-1(0.08), 212.3cm-1(1.0), 283.9cm-1(0.05), 360.3cm-1(0.03), 417.6cm-1(0.05)
6.40 6.40 6.40 128 128 75 Al 0.500 0.500 -0.000 Al 0.250 0.750 0.500 S 0.345 0.386 0.503 S 0.882 0.841 0.497 S 0.614 0.118 0.959 S 0.159 0.655 0.041 Cd 0.750 0.250 0.500
Below is a description of a material.
The chemical formula is: ScI3O9. The Raman spectrum shows main peaks at: 150.3cm-1(0.05), 178.9cm-1(0.09), 236.2cm-1(1.0), 283.9cm-1(0.75). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-30002
150.3cm-1(0.05), 178.9cm-1(0.09), 236.2cm-1(1.0), 283.9cm-1(0.75)
7.28 7.28 7.28 83 83 83 O 0.216 0.717 0.427 O 0.717 0.427 0.216 O 0.427 0.216 0.717 O 0.784 0.283 0.573 O 0.283 0.573 0.784 O 0.573 0.784 0.283 O 0.297 0.080 0.421 O 0.080 0.421 0.297 O 0.288 0.932 0.061 O 0.061 0.288 0.932 O 0.932 0.061 0.288 O 0.712 0.068 0.939 O 0.939 0.712 0.068 O 0.068 0.939 0.712 O 0.579 0.703 0....
Below is a description of a material.
The chemical formula is: Rb2CaH4. The Raman spectrum shows main peaks at: 431.9cm-1(0.35), 971.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-24517
431.9cm-1(0.35), 971.4cm-1(1.0)
7.91 7.91 7.91 147 147 46 H 0.500 0.000 0.500 H 0.000 0.500 0.500 H 0.157 0.157 1.000 H 0.843 0.843 1.000 Ca 0.000 0.000 0.000 Rb 0.352 0.352 1.000 Rb 0.648 0.648 0.000
Below is a description of a material.
The chemical formula is: PbO. The Raman spectrum shows main peaks at: 83.4cm-1(0.08), 145.5cm-1(1.0), 341.2cm-1(0.9), 408.0cm-1(0.13). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-19921
83.4cm-1(0.08), 145.5cm-1(1.0), 341.2cm-1(0.9), 408.0cm-1(0.13)
3.99 3.99 5.05 90 90 90 O 0.500 0.500 0.000 O 0.000 0.000 0.000 Pb 0.500 0.000 0.235 Pb 0.000 0.500 0.765
Below is a description of a material.
The chemical formula is: NaCaAlF6. The Raman spectrum shows main peaks at: 264.8cm-1(0.07), 322.1cm-1(0.13), 379.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17944
264.8cm-1(0.07), 322.1cm-1(0.13), 379.4cm-1(1.0)
8.94 8.94 5.05 90 90 120 F 0.747 0.223 0.707 F 0.475 0.253 0.707 F 0.777 0.525 0.707 F 0.253 0.475 0.293 F 0.525 0.777 0.293 F 0.223 0.747 0.293 F 0.445 0.588 0.711 F 0.142 0.555 0.711 F 0.412 0.858 0.711 F 0.890 0.084 0.201 F 0.194 0.110 0.201 F 0.916 0.806 0.201 F 0.110 0.194 0.799 F 0.806 0.916 0.799 F 0.084 0.890 0...
Below is a description of a material.
The chemical formula is: KLi2As. The Raman spectrum shows main peaks at: 202.8cm-1(0.04), 283.9cm-1(0.46), 422.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28994
202.8cm-1(0.04), 283.9cm-1(0.46), 422.4cm-1(1.0)
4.43 6.60 6.26 90 90 90 Li 0.000 0.197 0.402 Li 0.500 0.303 0.598 Li 0.500 0.697 0.598 Li 0.000 0.803 0.402 K 0.500 0.500 0.099 K 0.000 0.000 0.901 As 0.000 0.500 0.664 As 0.500 0.000 0.336
Below is a description of a material.
The chemical formula is: AlP. The Raman spectrum shows main peaks at: 427.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8880
427.1cm-1(1.0)
3.86 3.86 6.34 90 90 119 Al 0.333 0.667 0.000 Al 0.667 0.333 0.500 P 0.333 0.667 0.375 P 0.667 0.333 0.875
Below is a description of a material.
The chemical formula is: RbNbGe3O9. The Raman spectrum shows main peaks at: 107.3cm-1(0.07), 159.8cm-1(0.14), 250.5cm-1(1.0), 312.6cm-1(0.67), 398.5cm-1(0.98), 412.8cm-1(0.91), 489.2cm-1(0.05). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-540633
107.3cm-1(0.07), 159.8cm-1(0.14), 250.5cm-1(1.0), 312.6cm-1(0.67), 398.5cm-1(0.98), 412.8cm-1(0.91), 489.2cm-1(0.05)
7.09 7.09 10.27 90 90 120 Rb 0.333 0.667 0.500 Rb 0.333 0.667 0.000 Nb 0.000 0.000 0.500 Nb 0.000 0.000 0.000 Ge 0.743 0.622 0.750 Ge 0.879 0.257 0.750 Ge 0.378 0.121 0.750 Ge 0.378 0.257 0.250 Ge 0.879 0.622 0.250 Ge 0.743 0.121 0.250 O 0.932 0.529 0.750 O 0.598 0.068 0.750 O 0.471 0.402 0.750 O 0.471 0.068 0.250 O 0....
Below is a description of a material.
The chemical formula is: LiCaGaF6. The Raman spectrum shows main peaks at: 264.8cm-1(0.05), 322.1cm-1(0.09), 408.0cm-1(0.05), 479.6cm-1(0.12), 532.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-12829
264.8cm-1(0.05), 322.1cm-1(0.09), 408.0cm-1(0.05), 479.6cm-1(0.12), 532.2cm-1(1.0)
5.07 5.07 9.72 90 90 119 Li 0.333 0.667 0.750 Li 0.667 0.333 0.250 F 0.984 0.635 0.860 F 0.016 0.651 0.360 F 0.635 0.984 0.360 F 0.349 0.365 0.360 F 0.651 0.635 0.640 F 0.651 0.016 0.860 F 0.365 0.349 0.860 F 0.365 0.016 0.640 F 0.349 0.984 0.140 F 0.984 0.349 0.640 F 0.016 0.365 0.140 F 0.635 0.651 0.140 Ca 0.000 0.00...
Below is a description of a material.
The chemical formula is: DyBi2IO4. The Raman spectrum shows main peaks at: 59.5cm-1(0.09), 121.6cm-1(0.06), 288.7cm-1(0.45), 427.1cm-1(0.47), 451.0cm-1(0.09), 527.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-546266
59.5cm-1(0.09), 121.6cm-1(0.06), 288.7cm-1(0.45), 427.1cm-1(0.47), 451.0cm-1(0.09), 527.4cm-1(1.0)
3.89 3.89 9.48 90 90 90 O 0.000 0.500 0.143 O 0.500 0.000 0.143 O 0.000 0.500 0.857 O 0.500 0.000 0.857 Bi 0.500 0.500 0.740 Bi 0.500 0.500 0.260 Dy 0.000 0.000 0.000 I 0.000 0.000 0.500
Below is a description of a material.
The chemical formula is: PICl6. The Raman spectrum shows main peaks at: 83.4cm-1(0.06), 221.9cm-1(0.15), 250.5cm-1(0.07), 393.7cm-1(1.0), 599.0cm-1(0.23). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27824
83.4cm-1(0.06), 221.9cm-1(0.15), 250.5cm-1(0.07), 393.7cm-1(1.0), 599.0cm-1(0.23)
9.62 9.62 5.53 90 90 90 P 0.000 0.000 0.500 P 0.500 0.500 0.500 Cl 0.813 0.313 0.869 Cl 0.140 0.084 0.712 Cl 0.313 0.187 0.131 Cl 0.187 0.687 0.869 Cl 0.416 0.360 0.712 Cl 0.687 0.813 0.131 Cl 0.360 0.584 0.288 Cl 0.916 0.140 0.288 Cl 0.640 0.416 0.288 Cl 0.584 0.640 0.712 Cl 0.084 0.860 0.288 Cl 0.860 0.916 0.712 I 0....
Below is a description of a material.
The chemical formula is: CaSO4. The Raman spectrum shows main peaks at: 427.1cm-1(0.04), 465.3cm-1(0.07), 589.4cm-1(0.04), 637.2cm-1(0.03), 961.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-12372
427.1cm-1(0.04), 465.3cm-1(0.07), 589.4cm-1(0.04), 637.2cm-1(0.03), 961.8cm-1(1.0)
6.33 6.87 8.06 90 126 90 O 0.580 0.291 0.376 O 0.420 0.791 0.124 O 0.420 0.709 0.624 O 0.580 0.209 0.876 O 0.335 0.400 0.032 O 0.665 0.900 0.468 O 0.665 0.600 0.968 O 0.335 0.100 0.532 O 0.192 0.008 0.748 O 0.808 0.508 0.752 O 0.808 0.992 0.252 O 0.192 0.492 0.248 O 0.129 0.333 0.620 O 0.871 0.833 0.880 O 0.871 0.667 0...
Below is a description of a material.
The chemical formula is: NaLaO2. The Raman spectrum shows main peaks at: 288.7cm-1(1.0), 417.6cm-1(0.08). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-754777
288.7cm-1(1.0), 417.6cm-1(0.08)
5.91 5.91 5.91 35 35 35 Na 0.000 0.000 0.000 La 0.500 0.500 0.500 O 0.239 0.239 0.239 O 0.761 0.761 0.761
Below is a description of a material.
The chemical formula is: SrSeO4. The Raman spectrum shows main peaks at: 307.8cm-1(0.04), 346.0cm-1(0.06), 365.1cm-1(0.06), 393.7cm-1(0.06), 436.7cm-1(0.03), 813.8cm-1(0.85), 828.1cm-1(1.0), 856.8cm-1(0.34). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4092
307.8cm-1(0.04), 346.0cm-1(0.06), 365.1cm-1(0.06), 393.7cm-1(0.06), 436.7cm-1(0.03), 813.8cm-1(0.85), 828.1cm-1(1.0), 856.8cm-1(0.34)
6.86 7.35 8.64 90 126 90 O 0.908 0.285 0.623 O 0.092 0.785 0.877 O 0.092 0.715 0.377 O 0.908 0.215 0.123 O 0.169 0.391 0.982 O 0.831 0.891 0.518 O 0.831 0.609 0.018 O 0.169 0.109 0.482 O 0.313 0.003 0.253 O 0.687 0.503 0.247 O 0.687 0.997 0.747 O 0.313 0.497 0.753 O 0.388 0.339 0.387 O 0.612 0.839 0.113 O 0.612 0.661 0...
Below is a description of a material.
The chemical formula is: TlCdCl3. The Raman spectrum shows main peaks at: 107.3cm-1(0.34), 135.9cm-1(0.12), 188.4cm-1(0.18), 217.1cm-1(0.85), 236.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28218
107.3cm-1(0.34), 135.9cm-1(0.12), 188.4cm-1(0.18), 217.1cm-1(0.85), 236.2cm-1(1.0)
8.84 3.93 14.61 90 90 90 Cl 0.523 0.250 0.397 Cl 0.477 0.750 0.603 Cl 0.023 0.250 0.103 Cl 0.977 0.750 0.897 Cl 0.665 0.250 0.994 Cl 0.335 0.750 0.006 Cl 0.165 0.250 0.506 Cl 0.835 0.750 0.494 Cl 0.710 0.750 0.213 Cl 0.290 0.250 0.787 Cl 0.210 0.750 0.287 Cl 0.790 0.250 0.713 Cd 0.669 0.250 0.556 Cd 0.331 0.750 0.444 C...
Below is a description of a material.
The chemical formula is: HgBi2S4. The Raman spectrum shows main peaks at: 93.0cm-1(0.05), 140.7cm-1(0.07), 169.3cm-1(0.21), 193.2cm-1(0.13), 226.6cm-1(1.0), 264.8cm-1(0.49), 298.2cm-1(0.63). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-554921
93.0cm-1(0.05), 140.7cm-1(0.07), 169.3cm-1(0.21), 193.2cm-1(0.13), 226.6cm-1(1.0), 264.8cm-1(0.49), 298.2cm-1(0.63)
7.32 7.32 13.97 117 117 31 Hg 0.000 0.000 0.000 Hg 0.000 1.000 0.500 Bi 0.652 0.652 0.858 Bi 0.220 0.220 0.366 Bi 0.348 0.348 0.142 Bi 0.780 0.780 0.634 S 0.002 0.002 0.171 S 0.312 0.312 0.938 S 0.843 0.843 0.325 S 0.688 0.688 0.062 S 0.998 0.998 0.829 S 0.623 0.623 0.425 S 0.157 0.157 0.675 S 0.377 0.377 0.575
Below is a description of a material.
The chemical formula is: SrAu2O4. The Raman spectrum shows main peaks at: 274.4cm-1(0.03), 489.2cm-1(1.0), 584.7cm-1(0.07), 613.3cm-1(0.1). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9298
274.4cm-1(0.03), 489.2cm-1(1.0), 584.7cm-1(0.07), 613.3cm-1(0.1)
6.70 6.70 6.70 125 125 81 O 0.016 0.647 0.067 O 0.397 0.830 0.130 O 0.700 0.266 0.870 O 0.580 0.950 0.933 O 0.734 0.603 0.433 O 0.353 0.420 0.370 O 0.170 0.300 0.567 O 0.050 0.984 0.630 Sr 0.750 0.250 0.500 Sr 0.000 0.000 0.000 Au 0.375 0.125 0.750 Au 0.375 0.625 0.750 Au 0.375 0.625 0.250 Au 0.875 0.625 0.250
Below is a description of a material.
The chemical formula is: CdI2. The Raman spectrum shows main peaks at: 107.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-570559
107.3cm-1(1.0)
4.22 4.22 34.26 90 90 119 Cd 0.000 0.000 0.050 Cd 0.000 0.000 0.450 Cd 0.667 0.333 0.850 Cd 0.667 0.333 0.650 Cd 0.000 0.000 0.250 I 0.333 0.667 0.600 I 0.333 0.667 0.200 I 0.000 0.000 0.900 I 0.667 0.333 0.100 I 0.333 0.667 0.000 I 0.000 0.000 0.700 I 0.333 0.667 0.400 I 0.667 0.333 0.300 I 0.333 0.667 0.800 I 0.667 0...
Below is a description of a material.
The chemical formula is: K3NaS2O8. The Raman spectrum shows main peaks at: 427.1cm-1(0.09), 589.4cm-1(0.07), 942.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22457
427.1cm-1(0.09), 589.4cm-1(0.07), 942.7cm-1(1.0)
5.69 5.69 7.35 90 90 120 O 0.191 0.809 0.805 O 0.191 0.382 0.805 O 0.618 0.809 0.805 O 0.382 0.191 0.195 O 0.809 0.618 0.195 O 0.809 0.191 0.195 O 0.667 0.333 0.467 O 0.333 0.667 0.533 Na 0.000 0.000 0.000 S 0.667 0.333 0.267 S 0.333 0.667 0.733 K 0.333 0.667 0.176 K 0.000 0.000 0.500 K 0.667 0.333 0.824
Below is a description of a material.
The chemical formula is: AlBiSCl4. The Raman spectrum shows main peaks at: 64.3cm-1(0.16), 93.0cm-1(0.15), 164.6cm-1(0.15), 193.2cm-1(0.32), 217.1cm-1(0.46), 269.6cm-1(1.0), 288.7cm-1(0.61), 331.7cm-1(0.12), 431.9cm-1(0.39), 460.6cm-1(0.3), 503.5cm-1(0.43). Generate atomic structure description with lattice lengths, an...
mp-561350
64.3cm-1(0.16), 93.0cm-1(0.15), 164.6cm-1(0.15), 193.2cm-1(0.32), 217.1cm-1(0.46), 269.6cm-1(1.0), 288.7cm-1(0.61), 331.7cm-1(0.12), 431.9cm-1(0.39), 460.6cm-1(0.3), 503.5cm-1(0.43)
10.02 10.02 10.02 108 108 112 Al 0.969 0.347 0.231 Al 0.653 0.884 0.621 Al 0.116 0.737 0.769 Al 0.263 0.031 0.379 Bi 0.461 0.554 0.782 Bi 0.321 0.539 0.093 Bi 0.773 0.679 0.218 Bi 0.446 0.227 0.907 S 0.568 0.765 0.086 S 0.679 0.482 0.914 S 0.235 0.321 0.803 S 0.518 0.432 0.197 Cl 0.070 0.582 0.878 Cl 0.063 0.254 0.081 ...
Below is a description of a material.
The chemical formula is: Lu2CdS4. The Raman spectrum shows main peaks at: 217.1cm-1(1.0), 255.3cm-1(0.15), 303.0cm-1(0.08), 350.8cm-1(0.33). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8269
217.1cm-1(1.0), 255.3cm-1(0.15), 303.0cm-1(0.08), 350.8cm-1(0.33)
7.74 7.74 7.74 60 60 60 S 0.867 0.400 0.867 S 0.383 0.383 0.383 S 0.383 0.383 0.850 S 0.850 0.383 0.383 S 0.867 0.867 0.400 S 0.400 0.867 0.867 S 0.383 0.850 0.383 S 0.867 0.867 0.867 Cd 0.000 0.000 0.000 Cd 0.250 0.250 0.250 Lu 0.625 0.625 0.625 Lu 0.625 0.125 0.625 Lu 0.125 0.625 0.625 Lu 0.625 0.625 0.125
Below is a description of a material.
The chemical formula is: MgTe2. The Raman spectrum shows main peaks at: 88.2cm-1(0.11), 178.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-2604
88.2cm-1(0.11), 178.9cm-1(1.0)
7.00 7.00 7.00 90 90 90 Mg 0.000 0.000 0.000 Mg 0.500 0.000 0.500 Mg 0.500 0.500 0.000 Mg 0.000 0.500 0.500 Te 0.386 0.386 0.386 Te 0.114 0.614 0.886 Te 0.886 0.114 0.614 Te 0.614 0.886 0.114 Te 0.614 0.614 0.614 Te 0.886 0.386 0.114 Te 0.114 0.886 0.386 Te 0.386 0.114 0.886
Below is a description of a material.
The chemical formula is: Tb2S3. The Raman spectrum shows main peaks at: 83.4cm-1(0.12), 140.7cm-1(0.15), 159.8cm-1(0.16), 183.7cm-1(0.2), 212.3cm-1(0.25), 250.5cm-1(0.81), 264.8cm-1(0.77), 283.9cm-1(0.83), 307.8cm-1(1.0), 326.9cm-1(0.54). Generate atomic structure description with lattice lengths, angles, coordinates a...
mp-9323
83.4cm-1(0.12), 140.7cm-1(0.15), 159.8cm-1(0.16), 183.7cm-1(0.2), 212.3cm-1(0.25), 250.5cm-1(0.81), 264.8cm-1(0.77), 283.9cm-1(0.83), 307.8cm-1(1.0), 326.9cm-1(0.54)
10.58 3.84 10.28 90 90 90 S 0.729 0.250 0.300 S 0.271 0.750 0.700 S 0.771 0.750 0.800 S 0.229 0.250 0.200 S 0.379 0.250 0.944 S 0.621 0.750 0.056 S 0.121 0.750 0.444 S 0.879 0.250 0.556 S 0.045 0.250 0.874 S 0.955 0.750 0.126 S 0.455 0.750 0.374 S 0.545 0.250 0.626 Tb 0.807 0.250 0.998 Tb 0.193 0.750 0.002 Tb 0.693 0.7...
Below is a description of a material.
The chemical formula is: PbIF. The Raman spectrum shows main peaks at: 69.1cm-1(0.54), 112.1cm-1(0.21), 207.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22969
69.1cm-1(0.54), 112.1cm-1(0.21), 207.5cm-1(1.0)
4.16 4.16 9.04 90 90 90 F 0.000 0.000 0.000 F 0.500 0.500 0.000 I 0.500 0.000 0.666 I 0.000 0.500 0.334 Pb 0.000 0.500 0.839 Pb 0.500 0.000 0.161
Below is a description of a material.
The chemical formula is: Na4Cd2Si3O10. The Raman spectrum shows main peaks at: 178.9cm-1(0.19), 193.2cm-1(0.23), 217.1cm-1(0.19), 241.0cm-1(0.75), 255.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-556413
178.9cm-1(0.19), 193.2cm-1(0.23), 217.1cm-1(0.19), 241.0cm-1(0.75), 255.3cm-1(1.0)
5.77 5.77 17.68 98 98 61 Na 0.570 0.778 0.243 Na 0.778 0.570 0.743 Na 0.430 0.222 0.757 Na 0.174 0.317 0.940 Na 0.222 0.430 0.257 Na 0.683 0.826 0.560 Na 0.826 0.683 0.060 Na 0.317 0.174 0.440 Cd 0.197 0.999 0.085 Cd 0.999 0.197 0.585 Cd 0.001 0.803 0.415 Cd 0.803 0.001 0.915 Si 0.883 0.117 0.250 Si 0.460 0.671 0.899 S...
Below is a description of a material.
The chemical formula is: Ho2SO2. The Raman spectrum shows main peaks at: 107.3cm-1(0.13), 193.2cm-1(0.13), 455.8cm-1(1.0), 470.1cm-1(0.77). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-12670
107.3cm-1(0.13), 193.2cm-1(0.13), 455.8cm-1(1.0), 470.1cm-1(0.77)
3.74 3.74 6.49 90 90 120 O 0.667 0.333 0.370 O 0.333 0.667 0.630 S 0.000 0.000 0.000 Ho 0.667 0.333 0.718 Ho 0.333 0.667 0.282
Below is a description of a material.
The chemical formula is: MnI2. The Raman spectrum shows main peaks at: 102.5cm-1(1.0), 131.2cm-1(0.19). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28013
102.5cm-1(1.0), 131.2cm-1(0.19)
3.81 3.81 6.13 90 90 120 Mn 0.000 0.000 0.000 I 0.333 0.667 0.772 I 0.667 0.333 0.228
Below is a description of a material.
The chemical formula is: ErCl3O12. The Raman spectrum shows main peaks at: 178.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29888
178.9cm-1(1.0)
9.23 9.23 5.53 90 90 120 O 0.214 0.193 0.250 O 0.193 0.978 0.750 O 0.022 0.214 0.750 O 0.978 0.786 0.250 O 0.807 0.022 0.250 O 0.786 0.807 0.750 O 0.742 0.203 0.462 O 0.203 0.461 0.962 O 0.554 0.527 0.750 O 0.527 0.973 0.250 O 0.027 0.554 0.250 O 0.973 0.446 0.750 O 0.473 0.027 0.750 O 0.446 0.473 0.250 O 0.742 0.203 0...
Below is a description of a material.
The chemical formula is: K2SbCl5. The Raman spectrum shows main peaks at: 107.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27241
107.3cm-1(1.0)
8.97 12.48 8.81 90 110 90 Cl 0.886 0.117 0.356 Cl 0.668 0.575 0.959 Cl 0.332 0.075 0.541 Cl 0.332 0.425 0.041 Cl 0.745 0.094 0.947 Cl 0.255 0.594 0.553 Cl 0.255 0.906 0.053 Cl 0.745 0.406 0.447 Cl 0.485 0.150 0.184 Cl 0.515 0.650 0.316 Cl 0.515 0.850 0.816 Cl 0.485 0.350 0.684 Cl 0.920 0.863 0.210 Cl 0.886 0.383 0.856 ...
Below is a description of a material.
The chemical formula is: GaPO4. The Raman spectrum shows main peaks at: 131.2cm-1(0.04), 331.7cm-1(0.37), 379.4cm-1(1.0), 632.4cm-1(0.09). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-677335
131.2cm-1(0.04), 331.7cm-1(0.37), 379.4cm-1(1.0), 632.4cm-1(0.09)
5.09 5.09 5.09 122 122 86 Ga 0.000 0.000 0.000 P 0.250 0.750 0.500 O 0.144 0.001 0.414 O 0.587 0.730 0.586 O 0.999 0.413 0.143 O 0.270 0.856 0.857
Below is a description of a material.
The chemical formula is: BeZnO2. The Raman spectrum shows main peaks at: 331.7cm-1(0.03), 474.9cm-1(0.07), 556.0cm-1(1.0), 704.0cm-1(0.16). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-550433
331.7cm-1(0.03), 474.9cm-1(0.07), 556.0cm-1(1.0), 704.0cm-1(0.16)
4.98 4.98 4.98 129 129 74 Be -0.000 -0.000 1.000 Be 0.750 0.250 0.500 O 0.063 0.625 0.938 O 0.875 0.937 0.562 O 0.375 0.313 0.438 O 0.687 0.125 0.062 Zn 0.500 0.500 1.000 Zn 0.250 0.750 0.500
Below is a description of a material.
The chemical formula is: KNa2BO3. The Raman spectrum shows main peaks at: 112.1cm-1(0.03), 150.3cm-1(0.03), 584.7cm-1(0.2), 885.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8263
112.1cm-1(0.03), 150.3cm-1(0.03), 584.7cm-1(0.2), 885.4cm-1(1.0)
5.60 6.02 5.58 90 90 90 B 0.500 0.000 0.796 B 0.000 0.500 0.204 O 0.287 0.000 0.664 O 0.213 0.500 0.336 O 0.500 0.000 0.044 O 0.000 0.500 0.956 O 0.787 0.500 0.336 O 0.713 0.000 0.664 Na 0.500 0.771 0.374 Na 0.500 0.229 0.374 Na 0.000 0.729 0.626 Na 0.000 0.271 0.626 K 0.500 0.500 0.922 K 0.000 0.000 0.078
Below is a description of a material.
The chemical formula is: RbLiO. The Raman spectrum shows main peaks at: 107.3cm-1(0.03), 159.8cm-1(0.03), 317.3cm-1(0.28), 513.1cm-1(1.0), 675.4cm-1(0.2). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28545
107.3cm-1(0.03), 159.8cm-1(0.03), 317.3cm-1(0.28), 513.1cm-1(1.0), 675.4cm-1(0.2)
6.51 3.51 8.87 90 90 90 Li 0.896 0.750 0.001 Li 0.604 0.250 0.501 Li 0.396 0.750 0.499 Li 0.104 0.250 0.999 O 0.813 0.250 0.049 O 0.687 0.750 0.549 O 0.313 0.250 0.451 O 0.187 0.750 0.951 Rb 0.998 0.250 0.679 Rb 0.002 0.750 0.321 Rb 0.498 0.250 0.821 Rb 0.502 0.750 0.179
Below is a description of a material.
The chemical formula is: LiLuO2. The Raman spectrum shows main peaks at: 126.4cm-1(0.05), 207.5cm-1(0.03), 341.2cm-1(0.04), 417.6cm-1(0.6), 474.9cm-1(0.08), 522.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-754605
126.4cm-1(0.05), 207.5cm-1(0.03), 341.2cm-1(0.04), 417.6cm-1(0.6), 474.9cm-1(0.08), 522.6cm-1(1.0)
5.80 5.80 5.80 136 136 63 Li 0.250 0.750 0.500 Li 0.500 0.500 0.000 Lu 0.000 0.000 0.000 Lu 0.750 0.250 0.500 O 0.225 0.225 1.000 O 0.775 0.775 0.000 O 0.975 0.475 0.500 O 0.525 0.025 0.500
Below is a description of a material.
The chemical formula is: MgAl2S4. The Raman spectrum shows main peaks at: 131.2cm-1(0.51), 169.3cm-1(0.07), 322.1cm-1(1.0), 355.5cm-1(0.15), 579.9cm-1(0.45). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-16755
131.2cm-1(0.51), 169.3cm-1(0.07), 322.1cm-1(1.0), 355.5cm-1(0.15), 579.9cm-1(0.45)
12.55 12.55 12.55 16 16 16 Mg 0.000 0.000 0.000 Al 0.762 0.762 0.762 Al 0.238 0.238 0.238 S 0.879 0.879 0.879 S 0.121 0.121 0.121 S 0.704 0.704 0.704 S 0.296 0.296 0.296
Below is a description of a material.
The chemical formula is: MgSeO3. The Raman spectrum shows main peaks at: 408.0cm-1(0.02), 661.1cm-1(0.18), 718.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-12271
408.0cm-1(0.02), 661.1cm-1(0.18), 718.3cm-1(1.0)
5.89 7.62 5.03 90 90 90 O 0.181 0.423 0.858 O 0.319 0.577 0.358 O 0.681 0.077 0.642 O 0.819 0.923 0.142 O 0.819 0.577 0.142 O 0.681 0.423 0.642 O 0.319 0.923 0.358 O 0.181 0.077 0.858 O 0.071 0.250 0.322 O 0.429 0.750 0.822 O 0.571 0.250 0.178 O 0.929 0.750 0.678 Mg 0.000 0.000 0.500 Mg 0.500 0.000 0.000 Mg 0.500 0.500...
Below is a description of a material.
The chemical formula is: CaH2. The Raman spectrum shows main peaks at: 193.2cm-1(0.49), 236.2cm-1(1.0), 656.3cm-1(0.08), 713.6cm-1(0.08). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23713
193.2cm-1(0.49), 236.2cm-1(1.0), 656.3cm-1(0.08), 713.6cm-1(0.08)
5.76 3.51 6.64 90 90 90 H 0.474 0.250 0.682 H 0.526 0.750 0.318 H 0.974 0.250 0.818 H 0.026 0.750 0.182 H 0.646 0.750 0.928 H 0.354 0.250 0.072 H 0.146 0.750 0.572 H 0.854 0.250 0.428 Ca 0.740 0.250 0.111 Ca 0.260 0.750 0.889 Ca 0.240 0.250 0.389 Ca 0.760 0.750 0.611
Below is a description of a material.
The chemical formula is: Cs2PtCl4. The Raman spectrum shows main peaks at: 88.2cm-1(0.23), 178.9cm-1(0.63), 331.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29216
88.2cm-1(0.23), 178.9cm-1(0.63), 331.7cm-1(1.0)
7.28 7.28 9.40 90 90 90 Cl 0.223 0.777 1.000 Cl 0.223 0.777 0.500 Cl 0.223 0.223 0.500 Cl 0.777 0.777 0.000 Cl 0.777 0.777 0.500 Cl 0.777 0.223 0.000 Cl 0.777 0.223 0.500 Cl 0.223 0.223 0.000 Cs 0.000 0.500 0.250 Cs 0.500 0.000 0.750 Cs 1.000 0.500 0.750 Cs 0.500 1.000 0.250 Pt 0.000 0.000 0.000 Pt 0.000 0.000 0.500
Below is a description of a material.
The chemical formula is: RbLaS2. The Raman spectrum shows main peaks at: 188.4cm-1(1.0), 236.2cm-1(0.19). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9361
188.4cm-1(1.0), 236.2cm-1(0.19)
7.96 7.96 7.96 31 31 31 S 0.767 0.767 0.767 S 0.233 0.233 0.233 Rb 0.000 0.000 0.000 La 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: CaCO3. The Raman spectrum shows main peaks at: 159.8cm-1(0.05), 198.0cm-1(0.32), 264.8cm-1(0.13), 288.7cm-1(0.61), 303.0cm-1(1.0), 684.9cm-1(0.84). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-561412
159.8cm-1(0.05), 198.0cm-1(0.32), 264.8cm-1(0.13), 288.7cm-1(0.61), 303.0cm-1(1.0), 684.9cm-1(0.84)
4.97 4.97 8.54 90 90 59 Ca 0.682 0.651 0.835 Ca 0.015 0.985 0.500 Ca 0.349 0.318 0.165 C 0.349 0.318 0.670 C 0.682 0.651 0.330 C 0.015 0.985 0.000 O 0.940 0.389 0.330 O 0.686 0.909 0.330 O 0.420 0.655 0.330 O 0.345 0.580 0.670 O 0.276 0.985 0.000 O 0.015 0.724 1.000 O 0.091 0.314 0.670 O 0.611 0.060 0.670 O 0.755 0.245...
Below is a description of a material.
The chemical formula is: P10Au7I. The Raman spectrum shows main peaks at: 264.8cm-1(0.04), 307.8cm-1(0.04), 379.4cm-1(0.07), 532.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27370
264.8cm-1(0.04), 307.8cm-1(0.04), 379.4cm-1(0.07), 532.2cm-1(1.0)
6.15 6.15 11.24 90 90 120 P 0.667 0.333 0.295 P 0.375 0.375 0.202 P 0.625 0.000 0.798 P 1.000 0.625 0.798 P 1.000 0.625 0.202 P 0.625 0.000 0.202 P 0.375 0.375 0.798 P 0.333 0.667 0.705 P 0.333 0.667 0.295 P 0.667 0.333 0.705 I 0.000 0.000 0.500 Au 0.333 0.667 0.500 Au 0.000 0.000 0.768 Au 0.667 0.333 0.500 Au 0.000 0....
Below is a description of a material.
The chemical formula is: SmTaO4. The Raman spectrum shows main peaks at: 236.2cm-1(0.07), 269.6cm-1(0.1), 331.7cm-1(0.06), 408.0cm-1(0.2), 494.0cm-1(0.17), 637.2cm-1(0.22), 675.4cm-1(0.09), 799.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-12931
236.2cm-1(0.07), 269.6cm-1(0.1), 331.7cm-1(0.06), 408.0cm-1(0.2), 494.0cm-1(0.17), 637.2cm-1(0.22), 675.4cm-1(0.09), 799.5cm-1(1.0)
5.19 5.51 5.37 90 97 90 O 0.729 0.440 0.009 O 0.271 0.440 0.491 O 0.271 0.560 0.991 O 0.729 0.560 0.509 O 0.253 0.914 0.607 O 0.747 0.914 0.893 O 0.747 0.086 0.393 O 0.253 0.086 0.107 Sm 0.000 0.236 0.750 Sm 0.000 0.764 0.250 Ta 0.500 0.310 0.250 Ta 0.500 0.690 0.750
Below is a description of a material.
The chemical formula is: InBr. The Raman spectrum shows main peaks at: 59.5cm-1(0.79), 78.6cm-1(0.32), 102.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22870
59.5cm-1(0.79), 78.6cm-1(0.32), 102.5cm-1(1.0)
6.41 6.41 4.46 90 90 139 Br 0.647 0.353 0.750 Br 0.353 0.647 0.250 In 0.896 0.104 0.750 In 0.104 0.896 0.250
Below is a description of a material.
The chemical formula is: SrGaSnH. The Raman spectrum shows main peaks at: 121.6cm-1(0.03), 217.1cm-1(1.0), 694.5cm-1(0.18). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-978852
121.6cm-1(0.03), 217.1cm-1(1.0), 694.5cm-1(0.18)
4.42 4.42 4.97 90 90 120 Sr 0.333 0.667 0.002 Ga 0.000 0.000 0.402 Sn 0.667 0.333 0.551 H 0.000 0.000 0.055
Below is a description of a material.
The chemical formula is: HgSO4. The Raman spectrum shows main peaks at: 474.9cm-1(0.41), 541.7cm-1(0.04), 622.9cm-1(0.29), 933.2cm-1(0.13), 995.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3228
474.9cm-1(0.41), 541.7cm-1(0.04), 622.9cm-1(0.29), 933.2cm-1(0.13), 995.2cm-1(1.0)
6.60 4.80 4.85 90 90 90 O 0.822 0.817 0.606 O 0.678 0.183 0.106 O 0.322 0.183 0.106 O 0.178 0.817 0.606 O 0.000 0.374 0.684 O 0.500 0.626 0.184 O 0.000 0.714 0.042 O 0.500 0.286 0.542 S 0.500 0.322 0.239 S 0.000 0.678 0.739 Hg 0.500 0.824 0.751 Hg 0.000 0.176 0.251
Below is a description of a material.
The chemical formula is: Ho2HgO4. The Raman spectrum shows main peaks at: 255.3cm-1(0.08), 307.8cm-1(0.03), 331.7cm-1(0.05), 446.2cm-1(0.12), 575.1cm-1(0.1), 637.2cm-1(1.0), 670.6cm-1(0.17). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-11706
255.3cm-1(0.08), 307.8cm-1(0.03), 331.7cm-1(0.05), 446.2cm-1(0.12), 575.1cm-1(0.1), 637.2cm-1(1.0), 670.6cm-1(0.17)
6.95 6.95 9.99 121 121 29 O 0.917 0.917 0.348 O 0.083 0.083 0.652 O 0.734 0.734 0.614 O 0.266 0.266 0.386 O 0.298 0.298 0.947 O 0.702 0.702 0.053 O 0.466 0.466 0.716 O 0.534 0.534 0.284 Ho 0.119 0.119 0.462 Ho 0.881 0.881 0.538 Ho 0.339 0.339 0.199 Ho 0.661 0.661 0.801 Hg 0.387 0.387 0.838 Hg 0.613 0.613 0.162
Below is a description of a material.
The chemical formula is: TlGaI4. The Raman spectrum shows main peaks at: 73.9cm-1(0.19), 135.9cm-1(1.0), 217.1cm-1(0.07). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-570306
73.9cm-1(0.19), 135.9cm-1(1.0), 217.1cm-1(0.07)
7.89 7.73 15.85 90 95 90 Tl 0.743 0.981 0.139 Tl 0.257 0.019 0.861 Tl 0.257 0.481 0.361 Tl 0.743 0.519 0.639 Ga 0.755 0.866 0.860 Ga 0.755 0.634 0.360 Ga 0.245 0.366 0.640 Ga 0.245 0.134 0.140 I 0.996 0.655 0.834 I 0.138 0.839 0.083 I 0.569 0.766 0.468 I 0.574 0.589 0.218 I 0.004 0.345 0.166 I 0.426 0.411 0.782 I 0.862...
Below is a description of a material.
The chemical formula is: La3UCl3O6. The Raman spectrum shows main peaks at: 131.2cm-1(0.29), 150.3cm-1(0.43), 169.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-554303
131.2cm-1(0.29), 150.3cm-1(0.43), 169.3cm-1(1.0)
9.44 9.44 5.58 90 90 120 La 0.091 0.687 0.750 La 0.313 0.404 0.750 La 0.687 0.596 0.250 La 0.404 0.091 0.250 La 0.909 0.313 0.250 La 0.596 0.909 0.750 U 0.667 0.333 0.750 U 0.333 0.667 0.250 Cl 0.809 0.750 0.750 Cl 0.250 0.059 0.750 Cl 0.941 0.191 0.750 Cl 0.191 0.250 0.250 Cl 0.750 0.941 0.250 Cl 0.059 0.809 0.250 O 0...
Below is a description of a material.
The chemical formula is: CaF2. The Raman spectrum shows main peaks at: 322.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-2741
322.1cm-1(1.0)
3.83 3.83 3.83 60 60 60 F 0.750 0.750 0.750 F 0.250 0.250 0.250 Ca 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: Tl3SbS3. The Raman spectrum shows main peaks at: 83.4cm-1(0.03), 164.6cm-1(0.04), 274.4cm-1(0.17), 303.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8393
83.4cm-1(0.03), 164.6cm-1(0.04), 274.4cm-1(0.17), 303.0cm-1(1.0)
5.95 5.95 5.95 104 104 104 S 0.028 0.424 0.028 S 0.028 0.028 0.424 S 0.424 0.028 0.028 Sb 0.996 0.996 0.996 Tl 0.446 0.446 0.832 Tl 0.832 0.446 0.446 Tl 0.446 0.832 0.446
Below is a description of a material.
The chemical formula is: XeF2. The Raman spectrum shows main peaks at: 102.5cm-1(0.12), 479.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22885
102.5cm-1(0.12), 479.6cm-1(1.0)
4.66 4.66 4.66 125 125 81 F 0.292 0.292 0.000 F 0.708 0.708 0.000 Xe 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: ZnS. The Raman spectrum shows main peaks at: 193.2cm-1(0.58), 279.1cm-1(1.0), 336.4cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-555779
193.2cm-1(0.58), 279.1cm-1(1.0), 336.4cm-1(0.14)
3.79 3.79 49.48 90 90 119 Zn 0.000 0.000 0.375 Zn 0.333 0.667 0.875 Zn 0.667 0.333 0.625 Zn 0.000 0.000 0.937 Zn 0.333 0.667 0.500 Zn 0.000 0.000 0.750 Zn 0.333 0.667 0.687 Zn 0.667 0.333 0.250 Zn 0.333 0.667 0.313 Zn 0.667 0.333 0.812 Zn 0.000 0.000 0.563 Zn 0.000 0.000 0.062 Zn 0.667 0.333 0.438 Zn 0.333 0.667 0.125 ...
Below is a description of a material.
The chemical formula is: Na2ZnO2. The Raman spectrum shows main peaks at: 88.2cm-1(0.08), 159.8cm-1(0.59), 188.4cm-1(0.11), 207.5cm-1(0.37), 245.7cm-1(0.2), 269.6cm-1(0.13), 293.5cm-1(0.11), 365.1cm-1(1.0), 422.4cm-1(0.09), 508.3cm-1(0.9), 556.0cm-1(0.16), 589.4cm-1(0.04). Generate atomic structure description with lat...
mp-29488
88.2cm-1(0.08), 159.8cm-1(0.59), 188.4cm-1(0.11), 207.5cm-1(0.37), 245.7cm-1(0.2), 269.6cm-1(0.13), 293.5cm-1(0.11), 365.1cm-1(1.0), 422.4cm-1(0.09), 508.3cm-1(0.9), 556.0cm-1(0.16), 589.4cm-1(0.04)
7.71 5.96 5.71 90 95 90 O 0.851 0.965 0.748 O 0.149 0.465 0.752 O 0.149 0.035 0.252 O 0.851 0.535 0.248 O 0.562 0.123 0.302 O 0.438 0.623 0.198 O 0.438 0.877 0.698 O 0.562 0.377 0.802 Na 0.971 0.258 0.991 Na 0.029 0.758 0.509 Na 0.029 0.742 0.009 Na 0.971 0.242 0.491 Na 0.676 0.645 0.570 Na 0.324 0.145 0.930 Na 0.324 0...
Below is a description of a material.
The chemical formula is: TiO2. The Raman spectrum shows main peaks at: 135.9cm-1(0.49), 374.6cm-1(0.22), 489.2cm-1(0.11), 513.1cm-1(0.29), 622.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-390
135.9cm-1(0.49), 374.6cm-1(0.22), 489.2cm-1(0.11), 513.1cm-1(0.29), 622.9cm-1(1.0)
5.48 5.48 5.48 139 139 58 O 0.457 0.957 0.500 O 0.707 0.707 1.000 O 0.043 0.543 0.500 O 0.293 0.293 1.000 Ti 0.500 0.500 1.000 Ti 0.250 0.750 0.500
Below is a description of a material.
The chemical formula is: BaSi2. The Raman spectrum shows main peaks at: 269.6cm-1(0.15), 355.5cm-1(0.12), 379.4cm-1(0.12), 479.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-1477
269.6cm-1(0.15), 355.5cm-1(0.12), 379.4cm-1(0.12), 479.6cm-1(1.0)
8.90 6.65 11.39 90 90 90 Si 0.310 0.930 0.353 Si 0.690 0.430 0.647 Si 0.810 0.570 0.147 Si 0.190 0.070 0.853 Si 0.690 0.070 0.647 Si 0.310 0.570 0.353 Si 0.190 0.430 0.853 Si 0.810 0.930 0.147 Si 0.805 0.750 0.964 Si 0.195 0.250 0.036 Si 0.305 0.750 0.536 Si 0.695 0.250 0.464 Si 0.585 0.750 0.092 Si 0.415 0.250 0.908 S...
Below is a description of a material.
The chemical formula is: Yb4Mg4Fe3H22. The Raman spectrum shows main peaks at: 231.4cm-1(0.02), 369.8cm-1(0.1), 484.4cm-1(0.1), 589.4cm-1(0.04), 718.3cm-1(0.05), 756.5cm-1(0.21), 899.7cm-1(1.0), 933.2cm-1(0.18). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-643071
231.4cm-1(0.02), 369.8cm-1(0.1), 484.4cm-1(0.1), 589.4cm-1(0.04), 718.3cm-1(0.05), 756.5cm-1(0.21), 899.7cm-1(1.0), 933.2cm-1(0.18)
6.50 6.50 6.50 90 90 90 Yb 0.288 0.288 0.712 Yb 0.288 0.712 0.288 Yb 0.712 0.288 0.288 Yb 0.712 0.712 0.712 Mg 0.784 0.784 0.216 Mg 0.784 0.216 0.784 Mg 0.216 0.784 0.784 Mg 0.216 0.216 0.216 Fe 0.000 0.000 0.500 Fe 0.000 0.500 0.000 Fe 0.500 0.000 0.000 H 0.000 0.500 0.241 H 0.500 0.759 0.000 H 0.759 0.000 0.500 H 0.0...
Below is a description of a material.
The chemical formula is: Al2SiO5. The Raman spectrum shows main peaks at: 202.8cm-1(0.23), 226.6cm-1(0.16), 283.9cm-1(0.04), 326.9cm-1(0.07), 398.5cm-1(1.0), 431.9cm-1(0.27), 446.2cm-1(0.22). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4753
202.8cm-1(0.23), 226.6cm-1(0.16), 283.9cm-1(0.04), 326.9cm-1(0.07), 398.5cm-1(1.0), 431.9cm-1(0.27), 446.2cm-1(0.22)
7.80 7.92 5.58 90 90 90 O 0.729 0.368 0.740 O 0.271 0.632 0.740 O 0.229 0.132 0.760 O 0.771 0.868 0.760 O 0.271 0.632 0.260 O 0.729 0.368 0.260 O 0.771 0.868 0.240 O 0.229 0.132 0.240 O 0.397 0.901 0.500 O 0.603 0.099 0.500 O 0.897 0.599 0.000 O 0.103 0.401 0.000 O 0.424 0.362 0.500 O 0.576 0.638 0.500 O 0.924 0.138 0....
Below is a description of a material.
The chemical formula is: SrC2. The Raman spectrum shows main peaks at: 221.9cm-1(1.0), 255.3cm-1(0.97). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-10497
221.9cm-1(1.0), 255.3cm-1(0.97)
4.11 4.11 7.74 104 104 64 C 0.870 0.577 0.441 C 0.423 0.130 0.059 C 0.577 0.870 0.941 C 0.130 0.423 0.559 Sr 0.175 0.825 0.250 Sr 0.825 0.175 0.750
Below is a description of a material.
The chemical formula is: PBr5. The Raman spectrum shows main peaks at: 73.9cm-1(0.21), 131.2cm-1(0.39), 212.3cm-1(1.0), 427.1cm-1(0.66), 446.2cm-1(0.52). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22874
73.9cm-1(0.21), 131.2cm-1(0.39), 212.3cm-1(1.0), 427.1cm-1(0.66), 446.2cm-1(0.52)
5.78 17.36 8.43 90 90 90 P 0.012 0.636 0.750 P 0.012 0.864 0.250 P 0.988 0.364 0.250 P 0.988 0.136 0.750 Br 0.195 0.242 0.750 Br 0.195 0.258 0.250 Br 0.805 0.758 0.250 Br 0.805 0.742 0.750 Br 0.770 0.131 0.965 Br 0.770 0.369 0.035 Br 0.230 0.869 0.465 Br 0.230 0.631 0.535 Br 0.230 0.869 0.035 Br 0.230 0.631 0.965 Br 0....
Below is a description of a material.
The chemical formula is: MgTa2O6. The Raman spectrum shows main peaks at: 174.1cm-1(0.04), 241.0cm-1(0.06), 312.6cm-1(0.07), 408.0cm-1(0.18), 460.6cm-1(0.35), 570.4cm-1(0.03), 637.2cm-1(0.17), 689.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9650
174.1cm-1(0.04), 241.0cm-1(0.06), 312.6cm-1(0.07), 408.0cm-1(0.18), 460.6cm-1(0.35), 570.4cm-1(0.03), 637.2cm-1(0.17), 689.7cm-1(1.0)
4.73 4.73 9.19 90 90 90 O 0.703 0.703 0.676 O 0.297 0.297 0.676 O 0.703 0.703 0.324 O 0.203 0.797 0.176 O 0.797 0.203 0.176 O 0.797 0.203 0.824 O 0.310 0.310 0.000 O 0.190 0.810 0.500 O 0.810 0.190 0.500 O 0.690 0.690 0.000 O 0.297 0.297 0.324 O 0.203 0.797 0.824 Mg 0.000 0.000 0.000 Mg 0.500 0.500 0.500 Ta 0.500 0.500...
Below is a description of a material.
The chemical formula is: Ba3Zn6Si4TeO20. The Raman spectrum shows main peaks at: 150.3cm-1(0.07), 183.7cm-1(0.17), 231.4cm-1(1.0), 269.6cm-1(0.3). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-543034
150.3cm-1(0.07), 183.7cm-1(0.17), 231.4cm-1(1.0), 269.6cm-1(0.3)
9.83 9.83 5.14 103 103 71 Ba 0.213 0.213 0.751 Ba 0.787 0.787 0.249 Ba 0.500 0.500 0.000 Zn 0.154 0.846 0.500 Zn 0.846 0.154 0.500 Zn 0.077 0.636 0.828 Zn 0.364 0.923 0.172 Zn 0.923 0.364 0.172 Zn 0.636 0.077 0.828 Si 0.219 0.481 0.343 Si 0.519 0.781 0.657 Si 0.781 0.519 0.657 Si 0.481 0.219 0.343 Te 0.000 0.000 0.000 ...
Below is a description of a material.
The chemical formula is: LiGaBr3. The Raman spectrum shows main peaks at: 102.5cm-1(0.19), 159.8cm-1(1.0), 226.6cm-1(0.11), 250.5cm-1(0.09), 303.0cm-1(0.29). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28327
102.5cm-1(0.19), 159.8cm-1(1.0), 226.6cm-1(0.11), 250.5cm-1(0.09), 303.0cm-1(0.29)
6.51 10.28 7.93 90 93 90 Li 0.000 0.500 0.000 Li 0.500 0.500 0.500 Li 0.000 0.000 0.000 Li 0.500 0.000 0.500 Ga 0.976 0.750 0.460 Ga 0.135 0.250 0.257 Ga 0.024 0.250 0.540 Ga 0.865 0.750 0.743 Br 0.341 0.433 0.184 Br 0.659 0.567 0.816 Br 0.341 0.067 0.184 Br 0.660 0.250 0.571 Br 0.829 0.934 0.308 Br 0.171 0.434 0.692 B...
Below is a description of a material.
The chemical formula is: RbHO. The Raman spectrum shows main peaks at: 212.3cm-1(0.16), 809.0cm-1(1.0), 904.5cm-1(0.44), 952.3cm-1(0.43). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-626620
212.3cm-1(0.16), 809.0cm-1(1.0), 904.5cm-1(0.44), 952.3cm-1(0.43)
5.71 5.71 4.18 90 90 137 Rb 0.138 0.862 0.257 Rb 0.862 0.138 0.757 H 0.472 0.528 0.406 H 0.528 0.472 0.906 O 0.407 0.593 0.232 O 0.593 0.407 0.732
Below is a description of a material.
The chemical formula is: KPF6. The Raman spectrum shows main peaks at: 59.5cm-1(0.12), 102.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-18684
59.5cm-1(0.12), 102.5cm-1(1.0)
7.68 7.68 7.68 90 90 90 F 0.626 0.156 0.570 F 0.126 0.344 0.430 F 0.374 0.656 0.930 F 0.344 0.430 0.126 F 0.930 0.374 0.656 F 0.430 0.126 0.344 F 0.156 0.570 0.626 F 0.570 0.626 0.156 F 0.126 0.156 0.930 F 0.930 0.126 0.156 F 0.156 0.930 0.126 F 0.344 0.070 0.626 F 0.430 0.374 0.844 F 0.844 0.430 0.374 F 0.570 0.874 0....
Below is a description of a material.
The chemical formula is: BaBiIO2. The Raman spectrum shows main peaks at: 150.3cm-1(0.14), 198.0cm-1(0.07), 245.7cm-1(0.13), 393.7cm-1(0.06), 508.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-551243
150.3cm-1(0.14), 198.0cm-1(0.07), 245.7cm-1(0.13), 393.7cm-1(0.06), 508.3cm-1(1.0)
7.61 7.61 5.85 90 90 132 Ba 0.603 0.397 0.750 Ba 0.397 0.603 0.250 Bi 0.070 0.930 0.250 Bi 0.930 0.070 0.750 I 0.252 0.748 0.750 I 0.748 0.252 0.250 O 0.776 0.776 0.500 O 0.224 0.224 0.500 O 0.224 0.224 0.000 O 0.776 0.776 0.000
Below is a description of a material.
The chemical formula is: Cs2Al2As2O7. The Raman spectrum shows main peaks at: 188.4cm-1(0.03), 250.5cm-1(0.03), 336.4cm-1(0.03), 489.2cm-1(1.0), 527.4cm-1(0.15), 570.4cm-1(0.08), 642.0cm-1(0.23), 708.8cm-1(0.09), 737.4cm-1(0.08), 775.6cm-1(0.19), 847.2cm-1(0.6), 918.8cm-1(0.04). Generate atomic structure description wi...
mp-554206
188.4cm-1(0.03), 250.5cm-1(0.03), 336.4cm-1(0.03), 489.2cm-1(1.0), 527.4cm-1(0.15), 570.4cm-1(0.08), 642.0cm-1(0.23), 708.8cm-1(0.09), 737.4cm-1(0.08), 775.6cm-1(0.19), 847.2cm-1(0.6), 918.8cm-1(0.04)
7.22 7.22 7.22 135 93 102 Cs 0.838 0.338 0.500 Cs 0.196 0.196 0.000 Al 0.273 0.939 0.335 Al 0.604 0.939 0.665 As 0.816 0.614 0.202 As 0.413 0.614 0.798 O 0.761 0.744 0.504 O 0.504 0.004 0.500 O 0.080 0.742 0.337 O 0.761 0.257 0.017 O 0.241 0.257 0.496 O 0.241 0.744 0.983 O 0.405 0.742 0.662
Below is a description of a material.
The chemical formula is: Ba3SiO5. The Raman spectrum shows main peaks at: 83.4cm-1(0.03), 193.2cm-1(0.03), 303.0cm-1(0.05), 384.2cm-1(0.06), 465.3cm-1(0.11), 494.0cm-1(0.03), 799.5cm-1(1.0), 856.8cm-1(0.21). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7765
83.4cm-1(0.03), 193.2cm-1(0.03), 303.0cm-1(0.05), 384.2cm-1(0.06), 465.3cm-1(0.11), 494.0cm-1(0.03), 799.5cm-1(1.0), 856.8cm-1(0.21)
7.63 7.63 7.63 123 123 84 O 0.790 0.290 0.757 O 0.466 0.966 0.757 O 0.210 0.710 0.243 O 0.966 0.210 0.500 O 0.710 0.466 0.500 O 0.034 0.790 0.500 O 0.290 0.534 0.500 O 0.534 0.034 0.243 O 0.000 0.000 0.000 O 0.500 0.500 1.000 Si 0.250 0.750 0.500 Si 0.750 0.250 0.500 Ba 0.181 0.681 0.862 Ba 0.319 0.181 0.500 Ba 0.681 0...
Below is a description of a material.
The chemical formula is: CaAl4O7. The Raman spectrum shows main peaks at: 112.1cm-1(0.04), 193.2cm-1(0.06), 217.1cm-1(0.06), 241.0cm-1(0.22), 274.4cm-1(0.06), 317.3cm-1(0.08), 398.5cm-1(0.9), 441.5cm-1(0.61), 556.0cm-1(0.1), 646.7cm-1(1.0), 675.4cm-1(0.64), 699.2cm-1(0.2), 747.0cm-1(0.2), 785.2cm-1(0.42), 799.5cm-1(0.2...
mp-4867
112.1cm-1(0.04), 193.2cm-1(0.06), 217.1cm-1(0.06), 241.0cm-1(0.22), 274.4cm-1(0.06), 317.3cm-1(0.08), 398.5cm-1(0.9), 441.5cm-1(0.61), 556.0cm-1(0.1), 646.7cm-1(1.0), 675.4cm-1(0.64), 699.2cm-1(0.2), 747.0cm-1(0.2), 785.2cm-1(0.42), 799.5cm-1(0.22), 890.2cm-1(0.21), 928.4cm-1(0.14)
7.83 7.83 5.44 103 103 69 O 0.636 0.749 0.074 O 0.251 0.364 0.426 O 0.364 0.251 0.926 O 0.749 0.636 0.574 O 0.371 0.864 0.645 O 0.136 0.629 0.855 O 0.629 0.136 0.355 O 0.864 0.371 0.145 O 0.169 0.060 0.071 O 0.940 0.831 0.429 O 0.466 0.534 0.250 O 0.534 0.466 0.750 O 0.060 0.169 0.571 O 0.831 0.940 0.929 Al 0.560 0.678...
Below is a description of a material.
The chemical formula is: RbAgO. The Raman spectrum shows main peaks at: 64.3cm-1(0.49), 97.7cm-1(1.0), 121.6cm-1(0.35), 212.3cm-1(0.31), 489.2cm-1(0.18), 503.5cm-1(0.59). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8603
64.3cm-1(0.49), 97.7cm-1(1.0), 121.6cm-1(0.35), 212.3cm-1(0.31), 489.2cm-1(0.18), 503.5cm-1(0.59)
7.63 7.63 7.63 98 98 135 O 0.000 0.289 0.289 O 0.711 0.000 0.711 O 0.289 0.000 0.289 O 0.000 0.711 0.711 Rb 0.500 0.812 0.312 Rb 0.188 0.500 0.688 Rb 0.812 0.500 0.312 Rb 0.500 0.188 0.688 Ag 0.855 0.855 0.711 Ag 0.145 0.855 1.000 Ag 0.855 0.145 0.000 Ag 0.145 0.145 0.289
Below is a description of a material.
The chemical formula is: NbCu3Se4. The Raman spectrum shows main peaks at: 135.9cm-1(0.09), 169.3cm-1(0.18), 241.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4043
135.9cm-1(0.09), 169.3cm-1(0.18), 241.0cm-1(1.0)
5.58 5.58 5.58 90 90 90 Cu 0.500 0.000 0.000 Cu 0.000 0.000 0.500 Cu 0.000 0.500 0.000 Se 0.254 0.254 0.254 Se 0.746 0.746 0.254 Se 0.746 0.254 0.746 Se 0.254 0.746 0.746 Nb 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: SrLiSb. The Raman spectrum shows main peaks at: 107.3cm-1(0.14), 236.2cm-1(1.0), 322.1cm-1(0.19). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7756
107.3cm-1(0.14), 236.2cm-1(1.0), 322.1cm-1(0.19)
7.95 4.80 8.36 90 90 90 Li 0.841 0.750 0.924 Li 0.159 0.250 0.076 Li 0.341 0.750 0.576 Li 0.659 0.250 0.424 Sr 0.997 0.750 0.292 Sr 0.003 0.250 0.708 Sr 0.497 0.750 0.208 Sr 0.503 0.250 0.792 Sb 0.779 0.250 0.093 Sb 0.221 0.750 0.907 Sb 0.279 0.250 0.407 Sb 0.721 0.750 0.593
Below is a description of a material.
The chemical formula is: RbMgCl3. The Raman spectrum shows main peaks at: 64.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-662499
64.3cm-1(1.0)
7.06 7.06 17.54 90 90 120 Rb 0.667 0.333 0.414 Rb 0.667 0.333 0.086 Rb 0.333 0.667 0.586 Rb 0.000 0.000 0.750 Rb 0.000 0.000 0.250 Rb 0.333 0.667 0.914 Mg 0.333 0.667 0.339 Mg 0.667 0.333 0.661 Mg 0.000 0.000 0.500 Mg 0.333 0.667 0.161 Mg 0.667 0.333 0.839 Mg 0.000 0.000 0.000 Cl 0.834 0.668 0.582 Cl 0.507 0.493 0.750 ...
Below is a description of a material.
The chemical formula is: BiTeCl. The Raman spectrum shows main peaks at: 107.3cm-1(0.8), 131.2cm-1(0.3), 150.3cm-1(1.0), 169.3cm-1(0.35). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28944
107.3cm-1(0.8), 131.2cm-1(0.3), 150.3cm-1(1.0), 169.3cm-1(0.35)
4.24 4.24 12.59 90 90 120 Cl 0.000 0.000 0.006 Cl 0.000 0.000 0.506 Te 0.667 0.333 0.276 Te 0.333 0.667 0.776 Bi 0.333 0.667 0.137 Bi 0.667 0.333 0.637
Below is a description of a material.
The chemical formula is: SrIn2Te4. The Raman spectrum shows main peaks at: 121.6cm-1(1.0), 140.7cm-1(0.79), 193.2cm-1(0.26). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-20397
121.6cm-1(1.0), 140.7cm-1(0.79), 193.2cm-1(0.26)
6.80 6.80 11.73 90 90 117 Sr 0.000 0.000 0.750 Sr 0.000 0.000 0.250 In 0.264 0.730 0.500 In 0.736 0.270 0.500 In 0.730 0.264 0.000 In 0.270 0.736 0.000 Te 0.289 0.160 0.500 Te 0.711 0.840 0.500 Te 0.160 0.289 0.000 Te 0.840 0.711 0.000 Te 0.500 1.000 0.813 Te -0.000 0.500 0.687 Te 0.500 1.000 0.187 Te -0.000 0.500 0.31...
Below is a description of a material.
The chemical formula is: MgCl2. The Raman spectrum shows main peaks at: 231.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23210
231.4cm-1(1.0)
6.50 6.50 6.50 32 32 32 Mg 0.000 0.000 0.000 Cl 0.741 0.741 0.741 Cl 0.259 0.259 0.259
Below is a description of a material.
The chemical formula is: KInTe2. The Raman spectrum shows main peaks at: 126.4cm-1(1.0), 183.7cm-1(0.17). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-19851
126.4cm-1(1.0), 183.7cm-1(0.17)
7.06 7.06 7.06 105 105 117 K 0.750 0.750 1.000 K 0.250 0.250 1.000 In 0.750 0.250 0.500 In 0.250 0.750 0.500 Te 0.678 0.822 0.500 Te 0.178 0.678 0.857 Te 0.822 0.322 0.143 Te 0.322 0.178 0.500
Below is a description of a material.
The chemical formula is: InBiO3. The Raman spectrum shows main peaks at: 102.5cm-1(0.38), 135.9cm-1(0.38), 183.7cm-1(0.16), 217.1cm-1(0.23), 255.3cm-1(0.89), 312.6cm-1(0.28), 331.7cm-1(1.0), 369.8cm-1(0.48), 393.7cm-1(0.1), 417.6cm-1(0.05), 465.3cm-1(0.07), 498.7cm-1(0.12), 527.4cm-1(0.06). Generate atomic structure de...
mp-556892
102.5cm-1(0.38), 135.9cm-1(0.38), 183.7cm-1(0.16), 217.1cm-1(0.23), 255.3cm-1(0.89), 312.6cm-1(0.28), 331.7cm-1(1.0), 369.8cm-1(0.48), 393.7cm-1(0.1), 417.6cm-1(0.05), 465.3cm-1(0.07), 498.7cm-1(0.12), 527.4cm-1(0.06)
5.97 5.64 8.29 90 90 90 In 0.498 0.501 0.516 In 0.502 0.499 0.016 In 0.002 0.001 0.016 In 0.998 0.999 0.516 Bi 0.941 0.501 0.790 Bi 0.441 0.999 0.790 Bi 0.559 0.001 0.290 Bi 0.059 0.499 0.290 O 0.790 0.302 0.435 O 0.449 0.616 0.258 O 0.551 0.384 0.758 O 0.160 0.658 0.531 O 0.340 0.158 0.031 O 0.660 0.842 0.531 O 0.840 ...
Below is a description of a material.
The chemical formula is: Sr3InRhO6. The Raman spectrum shows main peaks at: 369.8cm-1(0.07), 446.2cm-1(1.0), 546.5cm-1(0.15), 565.6cm-1(0.1). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-669389
369.8cm-1(0.07), 446.2cm-1(1.0), 546.5cm-1(0.15), 565.6cm-1(0.1)
6.71 6.71 6.71 90 90 90 Sr 0.619 0.250 0.881 Sr 0.250 0.881 0.619 Sr 0.119 0.381 0.750 Sr 0.750 0.119 0.381 Sr 0.381 0.750 0.119 Sr 0.881 0.619 0.250 In 0.250 0.250 0.250 In 0.750 0.750 0.750 Rh 1.000 -0.000 0.000 Rh 0.500 0.500 0.500 O 0.788 0.459 0.594 O 0.541 0.406 0.212 O 0.712 0.906 0.041 O 0.906 0.041 0.712 O 0.0...
Below is a description of a material.
The chemical formula is: Ba2MgB2O6. The Raman spectrum shows main peaks at: 64.3cm-1(0.08), 164.6cm-1(0.14), 178.9cm-1(0.14), 226.6cm-1(0.72), 250.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9259
64.3cm-1(0.08), 164.6cm-1(0.14), 178.9cm-1(0.14), 226.6cm-1(0.72), 250.5cm-1(1.0)
6.29 6.29 6.29 50 50 50 B 0.589 0.589 0.589 B 0.411 0.411 0.411 O 0.710 0.260 0.260 O 0.260 0.710 0.260 O 0.260 0.260 0.710 O 0.740 0.740 0.290 O 0.740 0.290 0.740 O 0.290 0.740 0.740 Mg 0.000 0.000 0.000 Ba 0.223 0.223 0.223 Ba 0.777 0.777 0.777