Datasets:
atomgptlab
/
ramangpt_dft

Dataset card Data Studio Files
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Below is a description of a material.
The chemical formula is: TlSnPS4. The Raman spectrum shows main peaks at: 150.3cm-1(0.05), 188.4cm-1(0.06), 260.1cm-1(1.0), 513.1cm-1(0.15), 532.2cm-1(0.12). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6057
150.3cm-1(0.05), 188.4cm-1(0.06), 260.1cm-1(1.0), 513.1cm-1(0.15), 532.2cm-1(0.12)
11.83 8.61 6.53 90 90 90 P 0.845 0.127 0.981 P 0.155 0.873 0.481 P 0.345 0.373 0.981 P 0.655 0.627 0.481 S 0.454 0.188 0.990 S 0.546 0.812 0.490 S 0.954 0.312 0.990 S 0.046 0.688 0.490 S 0.254 0.873 0.738 S 0.746 0.127 0.238 S 0.754 0.627 0.738 S 0.246 0.373 0.238 S 0.935 0.923 0.956 S 0.065 0.077 0.456 S 0.435 0.577 0...
Below is a description of a material.
The chemical formula is: K5CuSb2. The Raman spectrum shows main peaks at: 83.4cm-1(0.53), 97.7cm-1(1.0), 140.7cm-1(0.46). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27999
83.4cm-1(0.53), 97.7cm-1(1.0), 140.7cm-1(0.46)
9.90 9.90 9.90 34 34 34 K 0.500 0.500 0.500 K 0.365 0.365 0.365 K 0.635 0.635 0.635 K 0.217 0.217 0.217 K 0.783 0.783 0.783 Cu 0.000 0.000 0.000 Sb 0.089 0.089 0.089 Sb 0.911 0.911 0.911
Below is a description of a material.
The chemical formula is: RbCu2Br3. The Raman spectrum shows main peaks at: 64.3cm-1(0.41), 97.7cm-1(0.4), 145.5cm-1(0.74), 183.7cm-1(1.0), 221.9cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-567644
64.3cm-1(0.41), 97.7cm-1(0.4), 145.5cm-1(0.74), 183.7cm-1(1.0), 221.9cm-1(0.14)
8.02 8.02 5.15 90 90 102 Rb 0.801 0.199 0.750 Rb 0.199 0.801 0.250 Cu 0.671 0.671 0.000 Cu 0.671 0.671 0.500 Cu 0.329 0.329 0.500 Cu 0.329 0.329 0.000 Br 0.920 0.658 0.750 Br 0.391 0.609 0.750 Br 0.080 0.342 0.250 Br 0.342 0.080 0.750 Br 0.609 0.391 0.250 Br 0.658 0.920 0.250
Below is a description of a material.
The chemical formula is: SiCu8S6. The Raman spectrum shows main peaks at: 126.4cm-1(0.07), 155.0cm-1(0.04), 274.4cm-1(0.41), 293.5cm-1(0.19), 336.4cm-1(1.0), 527.4cm-1(0.03). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-13872
126.4cm-1(0.07), 155.0cm-1(0.04), 274.4cm-1(0.41), 293.5cm-1(0.19), 336.4cm-1(1.0), 527.4cm-1(0.03)
6.89 6.75 9.50 90 90 90 Si 0.500 0.748 0.512 Si 0.000 0.252 0.012 S 0.000 0.795 0.742 S 0.500 0.205 0.242 S 0.000 0.498 0.147 S 0.500 0.502 0.647 S 0.000 0.002 0.147 S 0.500 0.998 0.647 S 0.743 0.246 0.892 S 0.757 0.754 0.392 S 0.243 0.754 0.392 S 0.257 0.246 0.892 S 0.500 0.725 0.998 S 0.000 0.275 0.498 Cu 0.500 0.272...
Below is a description of a material.
The chemical formula is: Ti3PbO7. The Raman spectrum shows main peaks at: 126.4cm-1(0.09), 155.0cm-1(0.08), 183.7cm-1(0.08), 217.1cm-1(0.06), 241.0cm-1(0.16), 288.7cm-1(0.08), 317.3cm-1(0.21), 350.8cm-1(0.07), 374.6cm-1(0.12), 412.8cm-1(0.26), 431.9cm-1(0.26), 451.0cm-1(0.21), 484.4cm-1(0.1), 579.9cm-1(0.26), 603.8cm-1...
mp-504427
126.4cm-1(0.09), 155.0cm-1(0.08), 183.7cm-1(0.08), 217.1cm-1(0.06), 241.0cm-1(0.16), 288.7cm-1(0.08), 317.3cm-1(0.21), 350.8cm-1(0.07), 374.6cm-1(0.12), 412.8cm-1(0.26), 431.9cm-1(0.26), 451.0cm-1(0.21), 484.4cm-1(0.1), 579.9cm-1(0.26), 603.8cm-1(0.5), 656.3cm-1(1.0), 804.3cm-1(0.59)
6.60 3.80 10.73 90 98 90 Pb 0.003 0.750 0.150 Pb 0.997 0.250 0.850 Ti 0.551 0.750 0.898 Ti 0.449 0.250 0.102 Ti 0.693 0.750 0.565 Ti 0.307 0.250 0.435 Ti 0.253 0.750 0.655 Ti 0.747 0.250 0.345 O 0.475 0.750 0.074 O 0.525 0.250 0.926 O 0.746 0.750 0.383 O 0.254 0.250 0.617 O 0.357 0.750 0.479 O 0.643 0.250 0.521 O 0.833...
Below is a description of a material.
The chemical formula is: BaLaCuSe3. The Raman spectrum shows main peaks at: 59.5cm-1(0.23), 88.2cm-1(0.22), 107.3cm-1(0.11), 150.3cm-1(1.0), 174.1cm-1(0.86). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-541430
59.5cm-1(0.23), 88.2cm-1(0.22), 107.3cm-1(0.11), 150.3cm-1(1.0), 174.1cm-1(0.86)
11.12 4.24 13.70 90 90 90 La 0.987 0.750 0.265 La 0.013 0.250 0.735 La 0.487 0.750 0.235 La 0.513 0.250 0.765 Ba 0.718 0.750 0.505 Ba 0.282 0.250 0.495 Ba 0.218 0.750 0.995 Ba 0.782 0.250 0.005 Cu 0.762 0.750 0.782 Cu 0.238 0.250 0.218 Cu 0.262 0.750 0.718 Cu 0.738 0.250 0.282 Se 0.947 0.750 0.879 Se 0.053 0.250 0.121 ...
Below is a description of a material.
The chemical formula is: CsDyS2. The Raman spectrum shows main peaks at: 212.3cm-1(1.0), 269.6cm-1(0.32). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9086
212.3cm-1(1.0), 269.6cm-1(0.32)
8.26 8.26 8.26 28 28 28 S 0.772 0.772 0.772 S 0.228 0.228 0.228 Cs 0.000 0.000 0.000 Dy 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: HoNbO4. The Raman spectrum shows main peaks at: 236.2cm-1(0.04), 317.3cm-1(0.2), 412.8cm-1(0.04), 460.6cm-1(0.03), 665.8cm-1(0.07), 699.2cm-1(0.04), 794.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3144
236.2cm-1(0.04), 317.3cm-1(0.2), 412.8cm-1(0.04), 460.6cm-1(0.03), 665.8cm-1(0.07), 699.2cm-1(0.04), 794.7cm-1(1.0)
6.47 6.47 5.07 111 111 114 O 0.949 0.375 0.161 O 0.625 0.051 0.339 O 0.051 0.625 0.839 O 0.375 0.949 0.661 O 0.280 0.218 0.212 O 0.782 0.720 0.288 O 0.720 0.782 0.788 O 0.218 0.280 0.712 Nb 0.894 0.106 0.250 Nb 0.106 0.894 0.750 Ho 0.371 0.629 0.250 Ho 0.629 0.371 0.750
Below is a description of a material.
The chemical formula is: Zr6CoCl15. The Raman spectrum shows main peaks at: 126.4cm-1(0.07), 193.2cm-1(0.3), 241.0cm-1(1.0), 307.8cm-1(0.09). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28734
126.4cm-1(0.07), 193.2cm-1(0.3), 241.0cm-1(1.0), 307.8cm-1(0.09)
8.79 8.79 8.79 109 109 109 Cl 0.248 0.497 0.248 Cl 0.500 0.500 0.000 Cl 0.000 0.500 0.500 Cl 0.500 0.000 0.500 Cl 0.752 0.000 0.248 Cl 0.503 0.752 0.752 Cl 0.248 0.000 0.752 Cl 0.000 0.248 0.752 Cl 0.497 0.248 0.248 Cl 0.248 0.752 0.000 Cl 0.752 0.752 0.503 Cl 0.000 0.752 0.248 Cl 0.752 0.503 0.752 Cl 0.752 0.248 0.000...
Below is a description of a material.
The chemical formula is: NaNb3O8. The Raman spectrum shows main peaks at: 112.1cm-1(0.11), 131.2cm-1(0.06), 288.7cm-1(0.08), 369.8cm-1(0.13), 422.4cm-1(0.07), 522.6cm-1(0.04), 599.0cm-1(1.0), 708.8cm-1(0.03), 766.1cm-1(0.03), 818.6cm-1(0.04). Generate atomic structure description with lattice lengths, angles, coordinat...
mp-14531
112.1cm-1(0.11), 131.2cm-1(0.06), 288.7cm-1(0.08), 369.8cm-1(0.13), 422.4cm-1(0.07), 522.6cm-1(0.04), 599.0cm-1(1.0), 708.8cm-1(0.03), 766.1cm-1(0.03), 818.6cm-1(0.04)
7.29 7.29 7.29 119 88 121 O 0.938 0.493 0.837 O 0.656 0.100 0.163 O 0.562 0.400 0.556 O 0.844 0.007 0.444 O 0.062 0.507 0.163 O 0.344 0.900 0.837 O 0.438 0.600 0.444 O 0.156 0.993 0.556 O 0.669 0.487 0.156 O 0.331 0.513 0.844 O 0.831 0.987 0.818 O 0.169 0.013 0.182 O 0.927 0.611 0.538 O 0.073 0.389 0.462 O 0.573 0.111 ...
Below is a description of a material.
The chemical formula is: NdScO3. The Raman spectrum shows main peaks at: 155.0cm-1(0.05), 202.8cm-1(0.12), 231.4cm-1(0.11), 269.6cm-1(0.2), 307.8cm-1(0.25), 365.1cm-1(0.12), 388.9cm-1(0.17), 431.9cm-1(1.0), 474.9cm-1(0.41). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-31117
155.0cm-1(0.05), 202.8cm-1(0.12), 231.4cm-1(0.11), 269.6cm-1(0.2), 307.8cm-1(0.25), 365.1cm-1(0.12), 388.9cm-1(0.17), 431.9cm-1(1.0), 474.9cm-1(0.41)
5.78 7.98 5.55 90 90 90 Nd 0.942 0.750 0.016 Nd 0.558 0.250 0.516 Nd 0.442 0.750 0.484 Nd 0.058 0.250 0.984 Sc 0.500 0.500 0.000 Sc 0.000 0.500 0.500 Sc 0.000 0.000 0.500 Sc 0.500 0.000 0.000 O 0.541 0.750 0.889 O 0.959 0.250 0.389 O 0.041 0.750 0.611 O 0.459 0.250 0.111 O 0.300 0.441 0.699 O 0.200 0.559 0.199 O 0.800 ...
Below is a description of a material.
The chemical formula is: Nd3CuSnSe7. The Raman spectrum shows main peaks at: 126.4cm-1(0.09), 150.3cm-1(0.11), 188.4cm-1(1.0), 226.6cm-1(0.1), 260.1cm-1(0.07). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-18303
126.4cm-1(0.09), 150.3cm-1(0.11), 188.4cm-1(1.0), 226.6cm-1(0.1), 260.1cm-1(0.07)
10.50 10.50 6.16 90 90 120 Cu 0.000 0.000 0.497 Cu 0.000 0.000 0.997 Se 0.489 0.571 0.211 Se 0.918 0.489 0.711 Se 0.571 0.082 0.711 Se 0.429 0.918 0.211 Se 0.333 0.667 0.790 Se 0.667 0.333 0.290 Se 0.082 0.511 0.211 Se 0.511 0.429 0.711 Se 0.258 0.100 0.986 Se 0.158 0.258 0.486 Se 0.100 0.842 0.486 Se 0.900 0.158 0.986...
Below is a description of a material.
The chemical formula is: BiO2. The Raman spectrum shows main peaks at: 140.7cm-1(0.07), 207.5cm-1(0.1), 360.3cm-1(0.36), 489.2cm-1(0.1), 642.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-557993
140.7cm-1(0.07), 207.5cm-1(0.1), 360.3cm-1(0.36), 489.2cm-1(0.1), 642.0cm-1(1.0)
6.69 6.69 5.58 107 107 46 Bi 0.260 0.740 0.750 Bi 0.740 0.260 0.250 Bi -0.000 0.500 -0.000 Bi 0.500 -0.000 0.500 O 0.674 0.514 0.985 O 0.889 0.768 0.356 O 0.111 0.232 0.644 O 0.232 0.111 0.144 O 0.768 0.889 0.856 O 0.514 0.674 0.485 O 0.486 0.326 0.515 O 0.326 0.486 0.015
Below is a description of a material.
The chemical formula is: BaTeF6. The Raman spectrum shows main peaks at: 69.1cm-1(0.03), 226.6cm-1(0.03), 341.2cm-1(0.06), 436.7cm-1(0.11), 498.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-556778
69.1cm-1(0.03), 226.6cm-1(0.03), 341.2cm-1(0.06), 436.7cm-1(0.11), 498.7cm-1(1.0)
8.80 8.78 10.72 52 52 75 Ba 0.022 0.637 0.209 Ba 0.637 0.022 0.132 Ba 0.041 0.118 0.228 Ba 0.118 0.041 0.613 Te 0.485 0.556 0.731 Te 0.022 0.519 0.694 Te 0.556 0.485 0.228 Te 0.519 0.022 0.765 F 0.280 0.463 0.317 F 0.965 0.286 0.724 F 0.478 0.742 0.939 F 0.408 0.771 0.563 F 0.483 0.669 0.298 F 0.311 0.410 0.772 F 0.837...
Below is a description of a material.
The chemical formula is: CsDyO2. The Raman spectrum shows main peaks at: 350.8cm-1(1.0), 465.3cm-1(0.36). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-754138
350.8cm-1(1.0), 465.3cm-1(0.36)
3.50 3.50 13.50 90 90 120 Cs 0.667 0.333 0.250 Cs 0.333 0.667 0.750 Dy 0.000 0.000 0.000 Dy 0.000 0.000 0.500 O 0.667 0.333 0.583 O 0.667 0.333 0.917 O 0.333 0.667 0.417 O 0.333 0.667 0.083
Below is a description of a material.
The chemical formula is: PdSe2O5. The Raman spectrum shows main peaks at: 97.7cm-1(0.05), 140.7cm-1(0.19), 188.4cm-1(0.04), 250.5cm-1(0.56), 331.7cm-1(0.15), 379.4cm-1(0.04), 441.5cm-1(0.12), 503.5cm-1(0.08), 560.8cm-1(0.05), 704.0cm-1(0.26), 747.0cm-1(0.24), 775.6cm-1(1.0), 794.7cm-1(0.3). Generate atomic structure de...
mp-4649
97.7cm-1(0.05), 140.7cm-1(0.19), 188.4cm-1(0.04), 250.5cm-1(0.56), 331.7cm-1(0.15), 379.4cm-1(0.04), 441.5cm-1(0.12), 503.5cm-1(0.08), 560.8cm-1(0.05), 704.0cm-1(0.26), 747.0cm-1(0.24), 775.6cm-1(1.0), 794.7cm-1(0.3)
6.70 6.70 7.08 105 105 50 O 0.645 0.096 0.378 O 0.904 0.355 0.122 O 0.355 0.904 0.622 O 0.096 0.645 0.878 O 0.454 0.546 0.250 O 0.546 0.454 0.750 O 0.097 0.644 0.490 O 0.356 0.903 0.010 O 0.903 0.356 0.510 O 0.644 0.097 0.990 Se 0.264 0.454 0.680 Se 0.546 0.736 0.820 Se 0.454 0.264 0.180 Se 0.736 0.546 0.320 Pd -0.000 ...
Below is a description of a material.
The chemical formula is: BeH2O2. The Raman spectrum shows main peaks at: 231.4cm-1(0.03), 355.5cm-1(0.13), 427.1cm-1(1.0), 451.0cm-1(0.42), 560.8cm-1(0.08), 694.5cm-1(0.26), 723.1cm-1(0.2), 756.5cm-1(0.26), 856.8cm-1(0.05), 885.4cm-1(0.2). Generate atomic structure description with lattice lengths, angles, coordinates ...
mp-697136
231.4cm-1(0.03), 355.5cm-1(0.13), 427.1cm-1(1.0), 451.0cm-1(0.42), 560.8cm-1(0.08), 694.5cm-1(0.26), 723.1cm-1(0.2), 756.5cm-1(0.26), 856.8cm-1(0.05), 885.4cm-1(0.2)
4.41 4.58 6.94 90 90 90 Be 0.953 0.685 0.373 Be 0.547 0.315 0.873 Be 0.453 0.815 0.627 Be 0.047 0.185 0.127 H 0.726 0.096 0.411 H 0.774 0.904 0.911 H 0.226 0.404 0.589 H 0.274 0.596 0.089 H 0.635 0.399 0.209 H 0.865 0.601 0.709 H 0.135 0.101 0.791 H 0.365 0.899 0.291 O 0.835 0.111 0.939 O 0.665 0.889 0.439 O 0.335 0.38...
Below is a description of a material.
The chemical formula is: CsLaS2. The Raman spectrum shows main peaks at: 188.4cm-1(1.0), 241.0cm-1(0.18). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-561586
188.4cm-1(1.0), 241.0cm-1(0.18)
8.30 8.30 8.30 29 29 29 Cs 0.000 0.000 0.000 La 0.500 0.500 0.500 S 0.229 0.229 0.229 S 0.771 0.771 0.771
Below is a description of a material.
The chemical formula is: InSiTe3. The Raman spectrum shows main peaks at: 107.3cm-1(1.0), 140.7cm-1(0.1). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-567931
107.3cm-1(1.0), 140.7cm-1(0.1)
7.03 7.03 7.10 90 90 120 In 0.333 0.667 0.500 In 0.667 0.333 0.500 Si 0.000 0.000 0.337 Si 0.000 0.000 0.663 Te 0.341 0.000 0.232 Te 1.000 0.341 0.232 Te 0.659 0.000 0.768 Te 0.341 0.341 0.768 Te 0.659 0.659 0.232 Te 1.000 0.659 0.768
Below is a description of a material.
The chemical formula is: K2AlF5. The Raman spectrum shows main peaks at: 212.3cm-1(0.03), 346.0cm-1(0.04), 513.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9486
212.3cm-1(0.03), 346.0cm-1(0.04), 513.1cm-1(1.0)
5.95 5.95 3.71 90 90 90 F 0.787 0.787 0.000 F 0.213 0.787 0.000 F 0.787 0.213 0.000 F 0.000 0.000 0.500 F 0.213 0.213 0.000 Al 0.000 0.000 0.000 K 0.500 0.000 0.500 K 0.000 0.500 0.500
Below is a description of a material.
The chemical formula is: CsAs3O8. The Raman spectrum shows main peaks at: 221.9cm-1(0.04), 298.2cm-1(0.03), 388.9cm-1(0.04), 412.8cm-1(0.13), 527.4cm-1(0.36), 589.4cm-1(0.04), 689.7cm-1(1.0), 737.4cm-1(0.21), 823.4cm-1(0.72). Generate atomic structure description with lattice lengths, angles, coordinates and atom types...
mp-554229
221.9cm-1(0.04), 298.2cm-1(0.03), 388.9cm-1(0.04), 412.8cm-1(0.13), 527.4cm-1(0.36), 589.4cm-1(0.04), 689.7cm-1(1.0), 737.4cm-1(0.21), 823.4cm-1(0.72)
7.28 7.28 7.66 103 103 107 Cs 0.421 0.579 0.750 Cs 0.579 0.421 0.250 As 0.949 0.295 0.928 As 0.705 0.051 0.572 As 0.069 0.931 0.750 As 0.295 0.949 0.428 As 0.051 0.705 0.072 As 0.931 0.069 0.250 O 0.523 0.178 0.529 O 0.849 0.868 0.571 O 0.868 0.849 0.071 O 0.272 0.954 0.671 O 0.477 0.822 0.471 O 0.132 0.151 0.929 O 0.9...
Below is a description of a material.
The chemical formula is: GeF2. The Raman spectrum shows main peaks at: 64.3cm-1(0.04), 112.1cm-1(0.07), 221.9cm-1(0.06), 245.7cm-1(0.12), 350.8cm-1(1.0), 393.7cm-1(0.18). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7595
64.3cm-1(0.04), 112.1cm-1(0.07), 221.9cm-1(0.06), 245.7cm-1(0.12), 350.8cm-1(1.0), 393.7cm-1(0.18)
4.79 5.01 7.91 90 90 90 F 0.399 0.752 0.790 F 0.899 0.748 0.210 F 0.601 0.252 0.710 F 0.101 0.248 0.290 F 0.976 0.126 0.963 F 0.476 0.374 0.037 F 0.024 0.626 0.537 F 0.524 0.874 0.463 Ge 0.258 0.988 0.624 Ge 0.758 0.512 0.376 Ge 0.742 0.488 0.876 Ge 0.242 0.012 0.124
Below is a description of a material.
The chemical formula is: Na2PdS2. The Raman spectrum shows main peaks at: 107.3cm-1(0.08), 169.3cm-1(0.07), 193.2cm-1(0.06), 221.9cm-1(0.1), 288.7cm-1(0.24), 322.1cm-1(0.61), 331.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-10223
107.3cm-1(0.08), 169.3cm-1(0.07), 193.2cm-1(0.06), 221.9cm-1(0.1), 288.7cm-1(0.24), 322.1cm-1(0.61), 331.7cm-1(1.0)
5.44 5.44 10.77 90 90 142 Na 0.569 0.431 0.876 Na 0.431 0.569 0.376 Na 0.171 0.829 0.589 Na 0.829 0.171 0.089 S 0.450 0.550 0.634 S 0.550 0.450 0.134 S 0.282 0.718 0.870 S 0.718 0.282 0.370 Pd 0.865 0.135 0.751 Pd 0.135 0.865 0.251
Below is a description of a material.
The chemical formula is: PdI2. The Raman spectrum shows main peaks at: 59.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27747
59.5cm-1(1.0)
6.75 8.23 6.80 90 106 90 Pd 0.756 0.624 0.995 Pd 0.244 0.124 0.505 Pd 0.244 0.376 0.005 Pd 0.756 0.876 0.495 I 0.989 0.098 0.729 I 0.011 0.598 0.771 I 0.011 0.902 0.271 I 0.989 0.402 0.229 I 0.468 0.346 0.748 I 0.532 0.846 0.752 I 0.532 0.654 0.252 I 0.468 0.154 0.248
Below is a description of a material.
The chemical formula is: Al2ZnTe4. The Raman spectrum shows main peaks at: 59.5cm-1(0.13), 102.5cm-1(1.0), 126.4cm-1(0.12), 164.6cm-1(0.08), 264.8cm-1(0.07), 288.7cm-1(0.06), 317.3cm-1(0.08). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7908
59.5cm-1(0.13), 102.5cm-1(1.0), 126.4cm-1(0.12), 164.6cm-1(0.08), 264.8cm-1(0.07), 288.7cm-1(0.06), 317.3cm-1(0.08)
7.24 7.24 7.24 131 131 71 Al 0.250 0.750 0.500 Al 0.500 0.500 1.000 Zn 0.000 0.000 0.000 Te 0.403 0.901 0.035 Te 0.099 0.134 0.502 Te 0.632 0.597 0.498 Te 0.866 0.368 0.965
Below is a description of a material.
The chemical formula is: KThCuS3. The Raman spectrum shows main peaks at: 73.9cm-1(0.05), 221.9cm-1(0.26), 231.4cm-1(0.33), 250.5cm-1(0.61), 283.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-12365
73.9cm-1(0.05), 221.9cm-1(0.26), 231.4cm-1(0.33), 250.5cm-1(0.61), 283.9cm-1(1.0)
7.21 7.21 10.46 90 90 147 S 0.375 0.625 0.429 S 0.625 0.375 0.571 S 0.065 0.935 0.250 S 0.935 0.065 0.750 S 0.625 0.375 0.929 S 0.375 0.625 0.071 K 0.255 0.745 0.750 K 0.745 0.255 0.250 Cu 0.529 0.471 0.750 Cu 0.471 0.529 0.250 Th -0.000 1.000 0.500 Th -0.000 1.000 0.000
Below is a description of a material.
The chemical formula is: LiCaAlF6. The Raman spectrum shows main peaks at: 274.4cm-1(0.06), 317.3cm-1(0.08), 360.3cm-1(0.04), 412.8cm-1(0.23), 551.3cm-1(1.0), 579.9cm-1(0.34). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6134
274.4cm-1(0.06), 317.3cm-1(0.08), 360.3cm-1(0.04), 412.8cm-1(0.23), 551.3cm-1(1.0), 579.9cm-1(0.34)
4.99 4.99 9.60 90 90 120 Li 0.333 0.667 0.750 Li 0.667 0.333 0.250 F 0.972 0.626 0.858 F 0.346 0.374 0.358 F 0.028 0.654 0.358 F 0.626 0.972 0.358 F 0.374 0.028 0.642 F 0.654 0.028 0.858 F 0.374 0.346 0.858 F 0.972 0.346 0.642 F 0.346 0.972 0.142 F 0.654 0.626 0.642 F 0.028 0.374 0.142 F 0.626 0.654 0.142 Al 0.667 0.33...
Below is a description of a material.
The chemical formula is: SiC. The Raman spectrum shows main peaks at: 780.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9947
780.4cm-1(1.0)
17.72 17.72 17.72 9 9 9 C 0.845 0.845 0.845 C 0.750 0.750 0.750 C 0.607 0.607 0.607 C 0.464 0.464 0.464 C 0.321 0.321 0.321 C 0.226 0.226 0.226 C 0.036 0.036 0.036 Si 0.810 0.810 0.810 Si 0.714 0.714 0.714 Si 0.571 0.571 0.571 Si 0.429 0.429 0.429 Si 0.286 0.286 0.286 Si 0.190 0.190 0.190 Si 1.000 1.000 1.000
Below is a description of a material.
The chemical formula is: K2ZnBr4. The Raman spectrum shows main peaks at: 93.0cm-1(0.14), 126.4cm-1(0.11), 174.1cm-1(1.0), 221.9cm-1(0.12). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23535
93.0cm-1(0.14), 126.4cm-1(0.11), 174.1cm-1(1.0), 221.9cm-1(0.12)
7.23 7.47 9.05 90 108 90 K 0.769 0.224 0.570 K 0.231 0.724 0.430 K 0.712 0.227 0.050 K 0.288 0.727 0.950 Zn 0.280 0.262 0.203 Zn 0.720 0.762 0.797 Br 0.100 0.294 0.931 Br 0.900 0.794 0.069 Br 0.080 0.286 0.369 Br 0.920 0.786 0.631 Br 0.475 0.994 0.256 Br 0.525 0.494 0.744 Br 0.523 0.497 0.271 Br 0.477 0.997 0.729
Below is a description of a material.
The chemical formula is: Sr5B3ClO9. The Raman spectrum shows main peaks at: 164.6cm-1(0.07), 260.1cm-1(0.05), 283.9cm-1(0.08), 326.9cm-1(0.05), 575.1cm-1(0.04), 895.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-555203
164.6cm-1(0.07), 260.1cm-1(0.05), 283.9cm-1(0.08), 326.9cm-1(0.05), 575.1cm-1(0.04), 895.0cm-1(1.0)
8.66 8.66 7.37 90 90 109 Sr 0.261 0.261 0.000 Sr 0.760 0.505 0.937 Sr 0.739 0.739 0.500 Sr 0.134 0.866 0.750 Sr 0.866 0.134 0.250 Sr 0.863 0.137 0.750 Sr 0.240 0.495 0.437 Sr 0.137 0.863 0.250 Sr 0.495 0.240 0.563 Sr 0.505 0.760 0.063 B 0.485 0.910 0.471 B 0.090 0.515 0.029 B 0.870 0.870 0.000 B 0.910 0.485 0.529 B 0.1...
Below is a description of a material.
The chemical formula is: InAgS2. The Raman spectrum shows main peaks at: 217.1cm-1(0.09), 274.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-21459
217.1cm-1(0.09), 274.4cm-1(1.0)
6.98 8.18 6.67 90 90 90 S 0.074 0.875 0.986 S 0.926 0.125 0.486 S 0.426 0.375 0.486 S 0.574 0.625 0.986 S 0.086 0.376 0.995 S 0.586 0.124 0.995 S 0.414 0.876 0.495 S 0.914 0.624 0.495 Ag 0.408 0.875 0.120 Ag 0.092 0.375 0.620 Ag 0.592 0.125 0.620 Ag 0.908 0.625 0.120 In 0.578 0.626 0.614 In 0.422 0.374 0.114 In 0.922 0...
Below is a description of a material.
The chemical formula is: Ga2BiS4. The Raman spectrum shows main peaks at: 59.5cm-1(0.24), 97.7cm-1(0.71), 107.3cm-1(0.54), 150.3cm-1(1.0), 183.7cm-1(0.15). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-556712
59.5cm-1(0.24), 97.7cm-1(0.71), 107.3cm-1(0.54), 150.3cm-1(1.0), 183.7cm-1(0.15)
7.45 7.45 12.01 90 90 90 Ga 0.000 0.500 0.250 Ga 0.000 0.500 0.000 Ga 0.000 0.500 0.750 Ga 0.500 0.000 0.500 Ga 0.500 0.000 0.000 Ga 0.500 0.000 0.750 Ga 0.000 0.500 0.500 Ga 0.500 0.000 0.250 Bi 0.000 0.000 0.131 Bi 0.500 0.500 0.369 Bi 0.500 0.500 0.631 Bi 0.000 0.000 0.869 S 0.668 0.161 0.625 S 0.332 0.161 0.375 S 0...
Below is a description of a material.
The chemical formula is: KNdP4O12. The Raman spectrum shows main peaks at: 202.8cm-1(0.07), 231.4cm-1(0.09), 269.6cm-1(0.09), 303.0cm-1(0.1), 317.3cm-1(0.11), 331.7cm-1(0.13), 355.5cm-1(0.07), 379.4cm-1(0.16), 408.0cm-1(0.14), 479.6cm-1(0.15), 513.1cm-1(0.15), 536.9cm-1(1.0), 565.6cm-1(0.67), 723.1cm-1(0.05), 766.1cm-1...
mp-6433
202.8cm-1(0.07), 231.4cm-1(0.09), 269.6cm-1(0.09), 303.0cm-1(0.1), 317.3cm-1(0.11), 331.7cm-1(0.13), 355.5cm-1(0.07), 379.4cm-1(0.16), 408.0cm-1(0.14), 479.6cm-1(0.15), 513.1cm-1(0.15), 536.9cm-1(1.0), 565.6cm-1(0.67), 723.1cm-1(0.05), 766.1cm-1(0.09), 880.7cm-1(0.32), 985.7cm-1(0.2)
7.33 8.46 8.03 90 91 90 O 0.390 0.557 0.428 O 0.610 0.057 0.572 O 0.967 0.799 0.072 O 0.033 0.299 0.928 O 0.532 0.843 0.351 O 0.468 0.343 0.649 O 0.459 0.635 0.726 O 0.541 0.135 0.274 O 0.173 0.487 0.657 O 0.827 0.987 0.343 O 0.032 0.700 0.469 O 0.968 0.200 0.531 O 0.914 0.991 0.824 O 0.086 0.491 0.176 O 0.311 0.280 0....
Below is a description of a material.
The chemical formula is: LaBr3. The Raman spectrum shows main peaks at: 131.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23263
131.2cm-1(1.0)
7.92 7.92 4.45 90 90 120 Br 0.614 0.700 0.750 Br 0.914 0.614 0.250 Br 0.386 0.300 0.250 Br 0.086 0.386 0.750 Br 0.300 0.914 0.750 Br 0.700 0.086 0.250 La 0.667 0.333 0.750 La 0.333 0.667 0.250
Below is a description of a material.
The chemical formula is: InBO3. The Raman spectrum shows main peaks at: 231.4cm-1(0.04), 346.0cm-1(1.0), 618.1cm-1(0.21), 914.1cm-1(0.36). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7027
231.4cm-1(0.04), 346.0cm-1(1.0), 618.1cm-1(0.21), 914.1cm-1(0.36)
5.86 5.86 5.86 48 48 48 B 0.250 0.250 0.250 B 0.750 0.750 0.750 O 0.035 0.750 0.465 O 0.750 0.465 0.035 O 0.465 0.035 0.750 O 0.965 0.250 0.535 O 0.250 0.535 0.965 O 0.535 0.965 0.250 In 0.500 0.500 0.500 In 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: LaCN2F. The Raman spectrum shows main peaks at: 155.0cm-1(0.07), 193.2cm-1(0.43), 236.2cm-1(0.32), 307.8cm-1(1.0), 326.9cm-1(0.55). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-556405
155.0cm-1(0.07), 193.2cm-1(0.43), 236.2cm-1(0.32), 307.8cm-1(1.0), 326.9cm-1(0.55)
4.75 4.75 7.76 90 90 132 La 0.224 0.776 0.750 La 0.776 0.224 0.250 C 0.500 0.500 0.000 C 0.500 0.500 0.500 N 0.633 0.367 0.553 N 0.367 0.633 0.053 N 0.633 0.367 0.947 N 0.367 0.633 0.447 F 0.081 0.919 0.250 F 0.919 0.081 0.750
Below is a description of a material.
The chemical formula is: SrF2. The Raman spectrum shows main peaks at: 283.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-981
283.9cm-1(1.0)
4.08 4.08 4.08 60 60 60 F 0.750 0.750 0.750 F 0.250 0.250 0.250 Sr 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: AgI. The Raman spectrum shows main peaks at: 88.2cm-1(0.15), 126.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-580941
88.2cm-1(0.15), 126.4cm-1(1.0)
4.40 4.40 14.56 90 90 120 Ag 0.000 0.000 0.323 Ag 0.333 0.667 0.427 Ag 0.667 0.333 0.927 Ag 0.000 0.000 0.823 I 0.000 0.000 0.017 I 0.333 0.667 0.233 I 0.667 0.333 0.733 I 0.000 0.000 0.517
Below is a description of a material.
The chemical formula is: CaB2O4. The Raman spectrum shows main peaks at: 169.3cm-1(0.1), 202.8cm-1(0.12), 221.9cm-1(0.12), 283.9cm-1(0.35), 317.3cm-1(0.11), 355.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3417
169.3cm-1(0.1), 202.8cm-1(0.12), 221.9cm-1(0.12), 283.9cm-1(0.35), 317.3cm-1(0.11), 355.5cm-1(1.0)
11.56 4.29 6.16 90 90 90 B 0.308 0.328 0.127 B 0.692 0.328 0.373 B 0.192 0.172 0.627 B 0.808 0.172 0.873 B 0.192 0.828 0.127 B 0.808 0.828 0.373 B 0.308 0.672 0.627 B 0.692 0.672 0.873 O 0.793 0.848 0.849 O 0.207 0.848 0.651 O 0.707 0.652 0.349 O 0.293 0.652 0.151 O 0.085 0.726 0.090 O 0.915 0.726 0.410 O 0.415 0.774 0...
Below is a description of a material.
The chemical formula is: ThP2S6. The Raman spectrum shows main peaks at: 140.7cm-1(0.05), 164.6cm-1(0.05), 236.2cm-1(0.22), 255.3cm-1(0.21), 288.7cm-1(0.11), 369.8cm-1(1.0), 522.6cm-1(0.36), 560.8cm-1(0.09), 594.2cm-1(0.1). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-14249
140.7cm-1(0.05), 164.6cm-1(0.05), 236.2cm-1(0.22), 255.3cm-1(0.21), 288.7cm-1(0.11), 369.8cm-1(1.0), 522.6cm-1(0.36), 560.8cm-1(0.09), 594.2cm-1(0.1)
6.94 6.94 9.75 90 90 90 P 0.650 0.063 0.000 P 0.350 0.937 0.000 P 0.063 0.350 0.500 P 0.937 0.650 0.500 S 0.217 0.325 0.674 S 0.675 0.217 0.174 S 0.176 0.176 0.000 S 0.824 0.176 0.500 S 0.176 0.824 0.500 S 0.824 0.824 0.000 S 0.217 0.325 0.326 S 0.675 0.217 0.826 S 0.325 0.783 0.826 S 0.783 0.675 0.326 S 0.783 0.675 0....
Below is a description of a material.
The chemical formula is: CaMgAsO4F. The Raman spectrum shows main peaks at: 317.3cm-1(0.08), 350.8cm-1(0.03), 446.2cm-1(0.05), 770.9cm-1(0.23), 804.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7035
317.3cm-1(0.08), 350.8cm-1(0.03), 446.2cm-1(0.05), 770.9cm-1(0.23), 804.3cm-1(1.0)
5.58 5.58 7.07 103 103 106 O 0.261 0.382 0.075 O 0.618 0.739 0.425 O 0.670 0.100 0.880 O 0.900 0.330 0.620 O 0.330 0.900 0.120 O 0.100 0.670 0.380 O 0.739 0.618 0.925 O 0.382 0.261 0.575 F 0.916 0.084 0.250 F 0.084 0.916 0.750 Mg 0.000 0.000 0.000 Mg 1.000 1.000 0.500 Ca 0.667 0.333 0.250 Ca 0.333 0.667 0.750 As 0.321 ...
Below is a description of a material.
The chemical formula is: CsNdTe2. The Raman spectrum shows main peaks at: 93.0cm-1(1.0), 112.1cm-1(0.61). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-11742
93.0cm-1(1.0), 112.1cm-1(0.61)
9.18 9.18 9.18 28 28 28 Te 0.268 0.268 0.268 Te 0.732 0.732 0.732 Cs 0.500 0.500 0.500 Nd -0.000 1.000 1.000
Below is a description of a material.
The chemical formula is: Na2ZrSe3. The Raman spectrum shows main peaks at: 88.2cm-1(0.29), 121.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7219
88.2cm-1(0.29), 121.6cm-1(1.0)
6.90 6.90 7.21 99 99 120 Na 0.000 0.000 0.000 Na 0.500 0.500 0.500 Na 0.843 0.157 0.500 Na 0.157 0.843 0.500 Se 0.076 0.436 0.226 Se 0.284 0.284 0.777 Se 0.924 0.564 0.774 Se 0.564 0.924 0.774 Se 0.436 0.076 0.226 Se 0.716 0.716 0.223 Zr 0.331 0.669 1.000 Zr 0.669 0.331 0.000
Below is a description of a material.
The chemical formula is: K3SbSe3. The Raman spectrum shows main peaks at: 88.2cm-1(0.06), 145.5cm-1(0.14), 207.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17538
88.2cm-1(0.06), 145.5cm-1(0.14), 207.5cm-1(1.0)
9.77 9.77 9.77 90 90 90 K 0.819 0.181 0.681 K 0.186 0.314 0.686 K 0.314 0.686 0.186 K 0.686 0.186 0.314 K 0.814 0.814 0.814 K 0.424 0.076 0.924 K 0.076 0.924 0.424 K 0.924 0.424 0.076 K 0.576 0.576 0.576 K 0.681 0.819 0.181 K 0.181 0.681 0.819 K 0.319 0.319 0.319 Se 0.221 0.606 0.497 Se 0.779 0.106 0.003 Se 0.997 0.279...
Below is a description of a material.
The chemical formula is: Cs2TiCl6. The Raman spectrum shows main peaks at: 174.1cm-1(0.48), 312.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27828
174.1cm-1(0.48), 312.6cm-1(1.0)
7.20 7.20 7.20 60 60 60 Cl 0.230 0.230 0.770 Cl 0.230 0.770 0.770 Cl 0.770 0.230 0.230 Cl 0.770 0.770 0.230 Cl 0.770 0.230 0.770 Cl 0.230 0.770 0.230 Ti 0.000 0.000 0.000 Cs 0.250 0.250 0.250 Cs 0.750 0.750 0.750
Below is a description of a material.
The chemical formula is: ZnSiP2. The Raman spectrum shows main peaks at: 97.7cm-1(0.11), 131.2cm-1(0.22), 178.9cm-1(0.87), 331.7cm-1(1.0), 455.8cm-1(0.12), 484.4cm-1(0.22). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4763
97.7cm-1(0.11), 131.2cm-1(0.22), 178.9cm-1(0.87), 331.7cm-1(1.0), 455.8cm-1(0.12), 484.4cm-1(0.22)
6.45 6.45 6.45 130 130 71 Si 0.250 0.750 0.500 Si 0.500 0.500 -0.000 P 0.875 0.860 0.485 P 0.375 0.390 0.515 P 0.610 0.125 0.985 P 0.140 0.625 0.015 Zn 0.750 0.250 0.500 Zn 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: CuAgS. The Raman spectrum shows main peaks at: 264.8cm-1(0.75), 274.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5014
264.8cm-1(0.75), 274.4cm-1(1.0)
7.82 3.94 6.51 90 90 90 S 0.781 0.250 0.040 S 0.281 0.250 0.460 S 0.719 0.750 0.540 S 0.219 0.750 0.960 Cu 0.240 0.750 0.309 Cu 0.740 0.750 0.191 Cu 0.260 0.250 0.809 Cu 0.760 0.250 0.691 Ag 0.983 0.250 0.333 Ag 0.483 0.250 0.167 Ag 0.517 0.750 0.833 Ag 0.017 0.750 0.667
Below is a description of a material.
The chemical formula is: RbHgSbSe3. The Raman spectrum shows main peaks at: 121.6cm-1(0.26), 178.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6300
121.6cm-1(0.26), 178.9cm-1(1.0)
7.74 11.21 8.81 90 106 90 Se 0.232 0.547 0.456 Se 0.768 0.047 0.044 Se 0.768 0.453 0.544 Se 0.232 0.953 0.956 Se 0.232 0.952 0.409 Se 0.768 0.452 0.091 Se 0.768 0.048 0.591 Se 0.630 0.770 0.783 Se 0.630 0.730 0.283 Se 0.370 0.230 0.217 Se 0.370 0.270 0.717 Se 0.232 0.548 0.909 Rb 0.989 0.756 0.622 Rb 0.989 0.744 0.122 ...
Below is a description of a material.
The chemical formula is: Li3NbS4. The Raman spectrum shows main peaks at: 174.1cm-1(0.09), 193.2cm-1(0.42), 427.1cm-1(1.0), 484.4cm-1(0.09). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-755309
174.1cm-1(0.09), 193.2cm-1(0.42), 427.1cm-1(1.0), 484.4cm-1(0.09)
6.02 6.02 6.02 90 90 90 Li 0.000 0.000 0.500 Li 0.000 0.500 0.000 Li 0.500 0.000 0.000 Nb 0.000 0.000 0.000 S 0.218 0.218 0.218 S 0.218 0.782 0.782 S 0.782 0.218 0.782 S 0.782 0.782 0.218
Below is a description of a material.
The chemical formula is: RbLuS2. The Raman spectrum shows main peaks at: 217.1cm-1(1.0), 279.1cm-1(0.21). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9370
217.1cm-1(1.0), 279.1cm-1(0.21)
7.90 7.90 7.90 28 28 28 S 0.770 0.770 0.770 S 0.230 0.230 0.230 Rb 0.000 0.000 0.000 Lu 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: Ta3SeI7. The Raman spectrum shows main peaks at: 112.1cm-1(0.22), 140.7cm-1(0.1), 159.8cm-1(0.09), 198.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29116
112.1cm-1(0.22), 140.7cm-1(0.1), 159.8cm-1(0.09), 198.0cm-1(1.0)
7.50 7.50 13.69 90 90 120 Se 0.000 0.000 0.887 Se 0.000 0.000 0.387 I 0.497 0.994 0.362 I 0.503 0.006 0.862 I 0.994 0.497 0.862 I 0.497 0.503 0.362 I 0.006 0.503 0.362 I 0.503 0.497 0.862 I 0.333 0.667 0.648 I 0.667 0.333 0.148 I 0.831 0.169 0.615 I 0.662 0.831 0.115 I 0.169 0.338 0.115 I 0.831 0.662 0.615 I 0.338 0.16...
Below is a description of a material.
The chemical formula is: KAlF4. The Raman spectrum shows main peaks at: 250.5cm-1(0.13), 346.0cm-1(0.04), 517.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-561424
250.5cm-1(0.13), 346.0cm-1(0.04), 517.8cm-1(1.0)
6.47 7.29 7.40 90 106 90 K 0.459 0.750 0.864 K 0.449 0.750 0.363 K 0.541 0.250 0.136 K 0.551 0.250 0.637 Al 0.000 0.500 0.000 Al 0.000 0.000 0.000 Al 1.000 0.000 0.500 Al 1.000 0.500 0.500 F 0.954 0.750 0.502 F 0.282 0.962 0.067 F 0.283 0.534 0.574 F 0.997 0.485 0.749 F 0.051 0.250 0.027 F 0.282 0.538 0.067 F 0.718 0.0...
Below is a description of a material.
The chemical formula is: MgSc2S4. The Raman spectrum shows main peaks at: 207.5cm-1(1.0), 350.8cm-1(0.33). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-14307
207.5cm-1(1.0), 350.8cm-1(0.33)
7.49 7.49 7.49 60 60 60 Mg 0.250 0.250 0.250 Mg 0.000 0.000 0.000 S 0.867 0.867 0.399 S 0.851 0.383 0.383 S 0.383 0.383 0.851 S 0.867 0.399 0.867 S 0.399 0.867 0.867 S 0.383 0.383 0.383 S 0.383 0.851 0.383 S 0.867 0.867 0.867 Sc 0.125 0.625 0.625 Sc 0.625 0.125 0.625 Sc 0.625 0.625 0.625 Sc 0.625 0.625 0.125
Below is a description of a material.
The chemical formula is: BaDy2Te4. The Raman spectrum shows main peaks at: 64.3cm-1(0.46), 88.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17927
64.3cm-1(0.46), 88.2cm-1(1.0)
13.59 4.41 16.02 90 90 90 Te 0.975 0.250 0.284 Te 0.025 0.750 0.716 Te 0.475 0.250 0.216 Te 0.525 0.750 0.784 Te 0.870 0.250 0.527 Te 0.130 0.750 0.473 Te 0.370 0.250 0.973 Te 0.630 0.750 0.027 Te 0.793 0.250 0.837 Te 0.207 0.750 0.163 Te 0.293 0.250 0.663 Te 0.707 0.750 0.337 Te 0.912 0.750 0.078 Te 0.088 0.250 0.922 ...
Below is a description of a material.
The chemical formula is: Ba2InBiS5. The Raman spectrum shows main peaks at: 140.7cm-1(0.18), 164.6cm-1(0.15), 226.6cm-1(0.38), 255.3cm-1(0.73), 269.6cm-1(1.0), 317.3cm-1(0.91). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-864638
140.7cm-1(0.18), 164.6cm-1(0.15), 226.6cm-1(0.38), 255.3cm-1(0.73), 269.6cm-1(1.0), 317.3cm-1(0.91)
9.36 9.36 12.68 90 90 154 Ba 0.630 0.370 0.190 Ba 0.388 0.612 0.315 Ba 0.370 0.630 0.690 Ba 0.612 0.388 0.815 In 0.944 0.056 0.055 In 0.056 0.944 0.555 Bi 0.717 0.283 0.479 Bi 0.283 0.717 0.979 S 0.141 0.859 1.000 S 0.815 0.185 0.133 S 0.004 0.996 0.225 S 0.216 0.784 0.334 S 0.547 0.453 0.445 S 0.859 0.141 0.500 S 0.18...
Below is a description of a material.
The chemical formula is: CuI. The Raman spectrum shows main peaks at: 112.1cm-1(0.57), 126.4cm-1(0.36), 159.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-570081
112.1cm-1(0.57), 126.4cm-1(0.36), 159.8cm-1(1.0)
4.05 4.05 7.13 90 90 120 Cu 0.667 0.333 0.594 Cu 0.333 0.667 0.406 I 0.333 0.667 0.766 I 0.667 0.333 0.234
Below is a description of a material.
The chemical formula is: K6Na3GaSb4. The Raman spectrum shows main peaks at: 73.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6112
73.9cm-1(1.0)
10.14 10.14 10.41 90 90 120 Na 0.230 0.115 0.750 Na 0.885 0.770 0.750 Na 0.115 0.885 0.250 Na 0.770 0.885 0.250 Na 0.885 0.115 0.750 Na 0.115 0.230 0.250 K 0.415 0.207 0.460 K 0.793 0.585 0.040 K 0.207 0.415 0.540 K 0.585 0.793 0.960 K 0.207 0.415 0.960 K 0.207 0.793 0.960 K 0.793 0.585 0.460 K 0.207 0.793 0.540 K 0.79...
Below is a description of a material.
The chemical formula is: BiBO3. The Raman spectrum shows main peaks at: 88.2cm-1(0.13), 107.3cm-1(0.09), 140.7cm-1(0.05), 169.3cm-1(0.06), 193.2cm-1(0.1), 245.7cm-1(0.13), 279.1cm-1(1.0), 350.8cm-1(0.89), 388.9cm-1(0.07), 556.0cm-1(0.49), 599.0cm-1(0.49), 613.3cm-1(0.57), 689.7cm-1(0.08), 914.1cm-1(0.39). Generate atom...
mp-31250
88.2cm-1(0.13), 107.3cm-1(0.09), 140.7cm-1(0.05), 169.3cm-1(0.06), 193.2cm-1(0.1), 245.7cm-1(0.13), 279.1cm-1(1.0), 350.8cm-1(0.89), 388.9cm-1(0.07), 556.0cm-1(0.49), 599.0cm-1(0.49), 613.3cm-1(0.57), 689.7cm-1(0.08), 914.1cm-1(0.39)
6.56 5.03 8.34 90 110 90 B 0.786 0.244 0.388 B 0.214 0.744 0.112 B 0.214 0.756 0.612 B 0.786 0.256 0.888 O 0.762 0.529 0.866 O 0.238 0.029 0.634 O 0.238 0.471 0.134 O 0.762 0.971 0.366 O 0.922 0.114 0.826 O 0.078 0.614 0.674 O 0.078 0.886 0.174 O 0.922 0.386 0.326 O 0.660 0.129 0.967 O 0.340 0.629 0.533 O 0.340 0.871 0...
Below is a description of a material.
The chemical formula is: Li3AuS2. The Raman spectrum shows main peaks at: 59.5cm-1(0.12), 93.0cm-1(1.0), 135.9cm-1(0.2), 193.2cm-1(0.59). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-15999
59.5cm-1(0.12), 93.0cm-1(1.0), 135.9cm-1(0.2), 193.2cm-1(0.59)
7.00 7.00 7.00 131 74 126 Li 0.025 0.250 0.775 Li 0.475 0.250 0.225 Li 0.975 0.750 0.225 Li 0.525 0.750 0.775 Li 0.250 0.750 0.500 Li 0.750 0.250 0.500 S 0.358 0.795 0.154 S 0.142 0.295 0.437 S 0.858 0.705 0.563 S 0.642 0.205 0.846 Au 0.500 0.500 0.000 Au 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: RbZnH2Se2BrO6. The Raman spectrum shows main peaks at: 188.4cm-1(0.72), 226.6cm-1(0.21), 260.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-867132
188.4cm-1(0.72), 226.6cm-1(0.21), 260.1cm-1(1.0)
6.46 6.15 10.76 90 102 90 Rb -0.000 0.160 0.250 Rb -0.000 0.840 0.750 Zn 0.500 0.554 0.250 Zn 0.500 0.446 0.750 H 0.930 0.647 0.409 H 0.070 0.647 0.091 H 0.930 0.353 0.909 H 0.070 0.353 0.591 Se 0.298 0.680 0.488 Se 0.702 0.680 0.012 Se 0.298 0.320 0.988 Se 0.702 0.320 0.512 Br 0.500 0.950 0.250 Br 0.500 0.050 0.750 O ...
Below is a description of a material.
The chemical formula is: Cs3Bi7Se12. The Raman spectrum shows main peaks at: 93.0cm-1(0.18), 145.5cm-1(1.0), 178.9cm-1(0.57). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-650619
93.0cm-1(0.18), 145.5cm-1(1.0), 178.9cm-1(0.57)
13.76 13.76 13.14 107 107 17 Cs 0.639 0.639 0.881 Cs 0.368 0.368 0.136 Cs 0.025 0.025 0.568 Bi 0.318 0.318 0.479 Bi 0.723 0.723 0.217 Bi 0.085 0.085 0.258 Bi 0.279 0.279 0.790 Bi 0.912 0.912 0.739 Bi 0.679 0.679 0.524 Bi 0.501 0.501 0.995 Se 0.574 0.574 0.408 Se 0.797 0.797 0.625 Se 0.232 0.232 0.084 Se 0.773 0.773 0.9...
Below is a description of a material.
The chemical formula is: SrS3. The Raman spectrum shows main peaks at: 183.7cm-1(0.07), 255.3cm-1(0.03), 470.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-1175
183.7cm-1(0.07), 255.3cm-1(0.03), 470.1cm-1(1.0)
6.75 5.36 5.36 97 90 90 S 0.000 0.463 0.463 S 0.500 0.963 0.963 S 0.140 0.473 0.809 S 0.860 0.809 0.473 S 0.360 0.973 0.309 S 0.640 0.309 0.973 Sr 0.000 0.998 0.998 Sr 0.500 0.498 0.498
Below is a description of a material.
The chemical formula is: PdSO4. The Raman spectrum shows main peaks at: 155.0cm-1(0.05), 260.1cm-1(0.45), 298.2cm-1(0.09), 341.2cm-1(1.0), 355.5cm-1(0.7), 508.3cm-1(0.26), 575.1cm-1(0.15), 603.8cm-1(0.29), 642.0cm-1(0.22), 928.4cm-1(0.34), 980.9cm-1(0.61). Generate atomic structure description with lattice lengths, ang...
mp-28952
155.0cm-1(0.05), 260.1cm-1(0.45), 298.2cm-1(0.09), 341.2cm-1(1.0), 355.5cm-1(0.7), 508.3cm-1(0.26), 575.1cm-1(0.15), 603.8cm-1(0.29), 642.0cm-1(0.22), 928.4cm-1(0.34), 980.9cm-1(0.61)
4.84 4.84 7.58 98 98 82 O 0.121 0.228 0.791 O 0.772 0.879 0.709 O 0.879 0.772 0.209 O 0.228 0.121 0.291 O 0.780 0.194 0.409 O 0.806 0.220 0.091 O 0.220 0.806 0.591 O 0.194 0.780 0.909 S 0.074 0.926 0.750 S 0.926 0.074 0.250 Pd 0.500 0.000 0.500 Pd 0.000 0.500 1.000
Below is a description of a material.
The chemical formula is: MgAl2O4. The Raman spectrum shows main peaks at: 398.5cm-1(1.0), 651.5cm-1(0.74), 742.2cm-1(0.11). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3536
398.5cm-1(1.0), 651.5cm-1(0.74), 742.2cm-1(0.11)
5.73 5.73 5.73 60 60 60 O 0.889 0.889 0.334 O 0.361 0.916 0.361 O 0.916 0.361 0.361 O 0.361 0.361 0.361 O 0.334 0.889 0.889 O 0.889 0.889 0.889 O 0.361 0.361 0.916 O 0.889 0.334 0.889 Mg 0.500 0.500 0.500 Mg 0.750 0.750 0.750 Al 0.125 0.625 0.125 Al 0.125 0.125 0.625 Al 0.125 0.125 0.125 Al 0.625 0.125 0.125
Below is a description of a material.
The chemical formula is: Y3CuGeS7. The Raman spectrum shows main peaks at: 202.8cm-1(0.07), 217.1cm-1(0.09), 260.1cm-1(0.04), 355.5cm-1(1.0), 427.1cm-1(0.07). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-556781
202.8cm-1(0.07), 217.1cm-1(0.09), 260.1cm-1(0.04), 355.5cm-1(1.0), 427.1cm-1(0.07)
9.76 9.76 5.68 90 90 120 Y 0.131 0.774 0.747 Y 0.774 0.643 0.247 Y 0.357 0.131 0.247 Y 0.643 0.869 0.747 Y 0.869 0.226 0.247 Y 0.226 0.357 0.747 Cu 0.000 0.000 0.207 Cu 0.000 0.000 0.707 Ge 0.667 0.333 0.828 Ge 0.333 0.667 0.328 S 0.482 0.579 0.491 S 0.904 0.482 0.991 S 0.903 0.162 0.722 S 0.097 0.838 0.222 S 0.096 0.5...
Below is a description of a material.
The chemical formula is: KPrTe2. The Raman spectrum shows main peaks at: 93.0cm-1(1.0), 112.1cm-1(0.56). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5273
93.0cm-1(1.0), 112.1cm-1(0.56)
8.55 8.55 8.55 31 31 31 K 0.500 0.500 0.500 Te 0.739 0.739 0.739 Te 0.261 0.261 0.261 Pr 0.000 1.000 -0.000
Below is a description of a material.
The chemical formula is: SrAl2B2O7. The Raman spectrum shows main peaks at: 93.0cm-1(0.05), 140.7cm-1(0.13), 212.3cm-1(0.04), 260.1cm-1(0.07), 293.5cm-1(0.08), 360.3cm-1(1.0), 489.2cm-1(0.08), 637.2cm-1(0.18), 713.6cm-1(0.11), 751.8cm-1(0.15). Generate atomic structure description with lattice lengths, angles, coordina...
mp-558669
93.0cm-1(0.05), 140.7cm-1(0.13), 212.3cm-1(0.04), 260.1cm-1(0.07), 293.5cm-1(0.08), 360.3cm-1(1.0), 489.2cm-1(0.08), 637.2cm-1(0.18), 713.6cm-1(0.11), 751.8cm-1(0.15)
16.24 16.24 16.24 17 17 17 Sr 0.500 0.500 0.500 Sr 0.000 0.000 0.000 Al 0.285 0.285 0.285 Al 0.215 0.215 0.215 Al 0.715 0.715 0.715 Al 0.785 0.785 0.785 B 0.367 0.367 0.367 B 0.867 0.867 0.867 B 0.633 0.633 0.633 B 0.133 0.133 0.133 O 0.424 0.062 0.612 O 0.062 0.612 0.424 O 0.562 0.924 0.112 O 0.750 0.750 0.750 O 0.924...
Below is a description of a material.
The chemical formula is: SiCu2S3. The Raman spectrum shows main peaks at: 198.0cm-1(0.19), 212.3cm-1(0.23), 245.7cm-1(0.19), 274.4cm-1(0.28), 317.3cm-1(0.96), 388.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-15895
198.0cm-1(0.19), 212.3cm-1(0.23), 245.7cm-1(0.19), 274.4cm-1(0.28), 317.3cm-1(0.96), 388.9cm-1(1.0)
6.32 6.32 6.25 99 99 120 Si 0.890 0.061 0.979 Si 0.061 0.890 0.479 S 0.875 0.358 0.881 S 0.358 0.875 0.381 S 0.037 0.190 0.357 S 0.190 0.037 0.857 S 0.536 0.706 0.882 S 0.706 0.536 0.382 Cu 0.241 0.754 0.003 Cu 0.754 0.241 0.503 Cu 0.412 0.585 0.501 Cu 0.585 0.412 0.001
Below is a description of a material.
The chemical formula is: Tm2S3. The Raman spectrum shows main peaks at: 88.2cm-1(0.06), 155.0cm-1(0.48), 245.7cm-1(0.47), 269.6cm-1(0.21), 298.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-14787
88.2cm-1(0.06), 155.0cm-1(0.48), 245.7cm-1(0.47), 269.6cm-1(0.21), 298.2cm-1(1.0)
7.17 7.17 7.17 55 55 55 S 0.250 0.948 0.552 S 0.552 0.250 0.948 S 0.948 0.552 0.250 S 0.750 0.052 0.448 S 0.052 0.448 0.750 S 0.448 0.750 0.052 Tm 0.150 0.150 0.150 Tm 0.350 0.350 0.350 Tm 0.850 0.850 0.850 Tm 0.650 0.650 0.650
Below is a description of a material.
The chemical formula is: K2S2O7. The Raman spectrum shows main peaks at: 303.0cm-1(0.53), 489.2cm-1(0.31), 532.2cm-1(0.11), 565.6cm-1(0.14), 618.1cm-1(0.05), 713.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-562102
303.0cm-1(0.53), 489.2cm-1(0.31), 532.2cm-1(0.11), 565.6cm-1(0.14), 618.1cm-1(0.05), 713.6cm-1(1.0)
7.26 7.26 7.33 91 91 60 K 0.801 0.492 0.850 K 0.492 0.801 0.350 K 0.508 0.199 0.650 K 0.199 0.508 0.150 S 0.916 0.286 0.356 S 0.714 0.084 0.144 S 0.084 0.714 0.644 S 0.286 0.916 0.856 O 0.803 0.865 0.086 O 0.135 0.197 0.414 O 0.149 0.550 0.780 O 0.450 0.851 0.720 O 0.197 0.135 0.914 O 0.346 0.765 0.003 O 0.080 0.920 0....
Below is a description of a material.
The chemical formula is: CaN6. The Raman spectrum shows main peaks at: 155.0cm-1(1.0), 174.1cm-1(0.53), 212.3cm-1(0.21), 255.3cm-1(0.5), 646.7cm-1(0.15). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-676
155.0cm-1(1.0), 174.1cm-1(0.53), 212.3cm-1(0.21), 255.3cm-1(0.5), 646.7cm-1(0.15)
7.83 6.31 6.24 77 51 50 N 0.404 0.848 0.959 N 0.789 0.959 0.848 N 0.876 0.876 0.624 N 0.624 0.624 0.876 N 0.374 0.374 0.626 N 0.626 0.626 0.374 N 0.402 0.846 0.461 N 0.291 0.461 0.846 N 0.461 0.291 0.402 N 0.846 0.402 0.291 N 0.848 0.404 0.789 N 0.959 0.789 0.404 Ca 0.000 -0.000 1.000 Ca 0.250 0.250 0.250
Below is a description of a material.
The chemical formula is: KLaO2. The Raman spectrum shows main peaks at: 283.9cm-1(1.0), 412.8cm-1(0.03). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7958
283.9cm-1(1.0), 412.8cm-1(0.03)
6.57 6.57 6.57 32 32 32 O 0.230 0.230 0.230 O 0.770 0.770 0.770 K 0.000 0.000 0.000 La 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: InSn2I5. The Raman spectrum shows main peaks at: 64.3cm-1(0.15), 83.4cm-1(0.18), 107.3cm-1(1.0), 126.4cm-1(0.23). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23417
64.3cm-1(0.15), 83.4cm-1(0.18), 107.3cm-1(1.0), 126.4cm-1(0.23)
9.62 9.62 9.62 127 127 77 In 0.750 0.750 0.000 In 0.250 0.250 0.000 Sn 0.842 0.342 0.184 Sn 0.658 0.842 0.500 Sn 0.342 0.158 0.500 Sn 0.158 0.658 0.816 I 0.000 0.000 0.000 I 0.500 0.500 0.000 I 0.484 0.984 0.184 I 0.300 0.484 0.500 I 0.984 0.800 0.500 I 0.700 0.516 0.500 I 0.016 0.200 0.500 I 0.200 0.700 0.184 I 0.516 ...
Below is a description of a material.
The chemical formula is: Ca3TeO6. The Raman spectrum shows main peaks at: 431.9cm-1(0.08), 594.2cm-1(0.06), 704.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5279
431.9cm-1(0.08), 594.2cm-1(0.06), 704.0cm-1(1.0)
5.55 5.80 9.71 90 124 90 O 0.243 0.776 0.572 O 0.757 0.276 0.928 O 0.757 0.224 0.428 O 0.243 0.724 0.072 O 0.666 0.680 0.450 O 0.334 0.180 0.050 O 0.334 0.320 0.550 O 0.666 0.820 0.950 O 0.889 0.944 0.774 O 0.111 0.444 0.726 O 0.111 0.056 0.226 O 0.889 0.556 0.274 Ca 0.272 0.445 0.255 Ca 0.728 0.945 0.245 Ca 0.728 0.55...
Below is a description of a material.
The chemical formula is: LiNdS2. The Raman spectrum shows main peaks at: 88.2cm-1(0.05), 226.6cm-1(0.86), 245.7cm-1(0.26), 269.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-36791
88.2cm-1(0.05), 226.6cm-1(0.86), 245.7cm-1(0.26), 269.6cm-1(1.0)
6.87 6.87 6.87 132 132 69 Li 0.500 0.500 0.000 Li 0.250 0.750 0.500 Nd 0.000 0.000 0.000 Nd 0.750 0.250 0.500 S 0.752 0.752 0.000 S 0.248 0.248 1.000 S 0.998 0.498 0.500 S 0.502 0.002 0.500
Below is a description of a material.
The chemical formula is: NaMgH4SO6F. The Raman spectrum shows main peaks at: 279.1cm-1(0.11), 341.2cm-1(0.27), 360.3cm-1(0.38), 427.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-766031
279.1cm-1(0.11), 341.2cm-1(0.27), 360.3cm-1(0.38), 427.1cm-1(1.0)
5.69 7.22 7.11 90 113 90 Na 0.378 0.750 0.809 Na 0.622 0.250 0.191 Mg 0.000 0.000 0.000 Mg 0.000 0.500 0.000 H 0.571 0.426 0.690 H 0.571 0.074 0.690 H 0.696 0.902 0.620 H 0.696 0.598 0.620 H 0.304 0.402 0.380 H 0.304 0.098 0.380 H 0.429 0.926 0.310 H 0.429 0.574 0.310 S 0.154 0.250 0.692 S 0.846 0.750 0.308 O 0.208 0.4...
Below is a description of a material.
The chemical formula is: Er2Ti2O7. The Raman spectrum shows main peaks at: 307.8cm-1(0.99), 326.9cm-1(0.26), 498.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5889
307.8cm-1(0.99), 326.9cm-1(0.26), 498.7cm-1(1.0)
7.07 7.07 7.07 60 60 60 O 0.000 0.000 0.000 O 0.250 0.250 0.250 O 0.707 0.293 0.293 O 0.957 0.543 0.543 O 0.293 0.293 0.707 O 0.707 0.293 0.707 O 0.293 0.707 0.293 O 0.707 0.707 0.293 O 0.293 0.707 0.707 O 0.957 0.543 0.957 O 0.543 0.957 0.543 O 0.543 0.957 0.957 O 0.543 0.543 0.957 O 0.957 0.957 0.543 Ti 0.125 0.625 0...
Below is a description of a material.
The chemical formula is: Al2CdSe4. The Raman spectrum shows main peaks at: 83.4cm-1(0.15), 131.2cm-1(0.11), 159.8cm-1(0.16), 212.3cm-1(1.0), 236.2cm-1(0.13). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3807
83.4cm-1(0.15), 131.2cm-1(0.11), 159.8cm-1(0.16), 212.3cm-1(1.0), 236.2cm-1(0.13)
7.65 7.65 7.65 60 60 60 Al 0.625 0.625 0.125 Al 0.125 0.625 0.625 Al 0.625 0.125 0.625 Al 0.625 0.625 0.625 Se 0.388 0.388 0.388 Se 0.862 0.415 0.862 Se 0.388 0.835 0.388 Se 0.862 0.862 0.862 Se 0.415 0.862 0.862 Se 0.862 0.862 0.415 Se 0.835 0.388 0.388 Se 0.388 0.388 0.835 Cd 0.000 0.000 0.000 Cd 0.250 0.250 0.250
Below is a description of a material.
The chemical formula is: SiBi2O5. The Raman spectrum shows main peaks at: 78.6cm-1(0.11), 97.7cm-1(0.13), 126.4cm-1(0.13), 155.0cm-1(0.11), 236.2cm-1(0.3), 283.9cm-1(0.16), 303.0cm-1(0.1), 379.4cm-1(0.74), 436.7cm-1(0.15), 522.6cm-1(0.13), 842.5cm-1(0.06), 909.3cm-1(1.0), 947.5cm-1(0.52). Generate atomic structure desc...
mp-28144
78.6cm-1(0.11), 97.7cm-1(0.13), 126.4cm-1(0.13), 155.0cm-1(0.11), 236.2cm-1(0.3), 283.9cm-1(0.16), 303.0cm-1(0.1), 379.4cm-1(0.74), 436.7cm-1(0.15), 522.6cm-1(0.13), 842.5cm-1(0.06), 909.3cm-1(1.0), 947.5cm-1(0.52)
8.06 8.06 5.32 90 90 39 O 0.244 0.259 0.515 O 0.756 0.741 0.015 O 0.259 0.244 0.015 O 0.741 0.756 0.515 O 0.081 0.734 0.324 O 0.919 0.266 0.824 O 0.532 0.468 0.526 O 0.468 0.532 0.026 O 0.266 0.919 0.324 O 0.734 0.081 0.824 Si 0.321 0.679 0.299 Si 0.679 0.321 0.799 Bi 0.057 0.613 0.747 Bi 0.943 0.387 0.247 Bi 0.613 0.0...
Below is a description of a material.
The chemical formula is: Rb3PS4. The Raman spectrum shows main peaks at: 97.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-16863
97.7cm-1(1.0)
9.25 10.94 9.32 90 90 90 P 0.226 0.750 0.520 P 0.274 0.250 0.020 P 0.726 0.750 0.980 P 0.774 0.250 0.480 S 0.208 0.750 0.739 S 0.292 0.250 0.239 S 0.708 0.750 0.761 S 0.792 0.250 0.261 S 0.667 0.405 0.543 S 0.833 0.595 0.043 S 0.167 0.095 0.957 S 0.333 0.905 0.457 S 0.977 0.250 0.572 S 0.523 0.750 0.072 S 0.477 0.250 0...
Below is a description of a material.
The chemical formula is: CaSc2O4. The Raman spectrum shows main peaks at: 155.0cm-1(0.23), 178.9cm-1(0.26), 207.5cm-1(0.2), 236.2cm-1(0.24), 260.1cm-1(0.43), 269.6cm-1(0.41), 298.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4056
155.0cm-1(0.23), 178.9cm-1(0.26), 207.5cm-1(0.2), 236.2cm-1(0.24), 260.1cm-1(0.43), 269.6cm-1(0.41), 298.2cm-1(1.0)
9.38 3.13 11.05 90 90 90 O 0.580 0.250 0.924 O 0.420 0.750 0.076 O 0.080 0.250 0.576 O 0.920 0.750 0.424 O 0.479 0.250 0.284 O 0.521 0.750 0.716 O 0.979 0.250 0.216 O 0.021 0.750 0.784 O 0.875 0.250 0.976 O 0.125 0.750 0.024 O 0.375 0.250 0.524 O 0.625 0.750 0.476 O 0.708 0.750 0.173 O 0.292 0.250 0.827 O 0.208 0.750 0...
Below is a description of a material.
The chemical formula is: KHoS2. The Raman spectrum shows main peaks at: 217.1cm-1(1.0), 274.4cm-1(0.32). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-15786
217.1cm-1(1.0), 274.4cm-1(0.32)
7.64 7.64 7.64 30 30 30 S 0.266 0.266 0.266 S 0.734 0.734 0.734 K 0.500 0.500 0.500 Ho -0.000 -0.000 1.000
Below is a description of a material.
The chemical formula is: Ba2LiB5O10. The Raman spectrum shows main peaks at: 83.4cm-1(0.06), 126.4cm-1(0.22), 159.8cm-1(0.14), 188.4cm-1(0.1), 221.9cm-1(0.28), 279.1cm-1(0.24), 307.8cm-1(0.21), 379.4cm-1(0.55), 427.1cm-1(0.52), 479.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordina...
mp-6075
83.4cm-1(0.06), 126.4cm-1(0.22), 159.8cm-1(0.14), 188.4cm-1(0.1), 221.9cm-1(0.28), 279.1cm-1(0.24), 307.8cm-1(0.21), 379.4cm-1(0.55), 427.1cm-1(0.52), 479.6cm-1(1.0)
4.42 14.58 6.67 90 104 90 Li 0.509 0.250 0.024 Li 0.491 0.750 0.976 B 0.061 0.837 0.176 B 0.939 0.337 0.824 B 0.939 0.163 0.824 B 0.061 0.663 0.176 B 0.727 0.250 0.497 B 0.273 0.750 0.503 B 0.451 0.079 0.823 B 0.549 0.579 0.177 B 0.549 0.921 0.177 B 0.451 0.421 0.823 O 0.778 0.086 0.899 O 0.222 0.586 0.101 O 0.222 0.91...
Below is a description of a material.
The chemical formula is: SrP. The Raman spectrum shows main peaks at: 107.3cm-1(0.42), 159.8cm-1(0.25), 188.4cm-1(0.66), 350.8cm-1(1.0), 412.8cm-1(0.8). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7931
107.3cm-1(0.42), 159.8cm-1(0.25), 188.4cm-1(0.66), 350.8cm-1(1.0), 412.8cm-1(0.8)
8.01 8.01 5.94 90 90 120 P 0.667 0.333 0.805 P 0.667 0.333 0.195 P 0.333 0.667 0.195 P 0.333 0.667 0.805 P 0.000 0.000 0.310 P 0.000 0.000 0.690 Sr 0.359 0.000 0.500 Sr 0.641 0.641 0.500 Sr 0.000 0.359 0.500 Sr 0.694 0.000 0.000 Sr 0.306 0.306 0.000 Sr 0.000 0.694 0.000
Below is a description of a material.
The chemical formula is: BaBPO5. The Raman spectrum shows main peaks at: 255.3cm-1(0.12), 398.5cm-1(0.25), 446.2cm-1(0.06), 508.3cm-1(0.22), 546.5cm-1(0.1), 646.7cm-1(0.26), 727.9cm-1(0.04), 909.3cm-1(1.0), 995.2cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6040
255.3cm-1(0.12), 398.5cm-1(0.25), 446.2cm-1(0.06), 508.3cm-1(0.22), 546.5cm-1(0.1), 646.7cm-1(0.26), 727.9cm-1(0.04), 909.3cm-1(1.0), 995.2cm-1(0.14)
7.13 7.13 6.99 90 90 120 B 0.094 0.094 0.000 B 0.906 0.000 0.667 B -0.000 0.906 0.333 O 0.041 0.041 0.500 O -0.000 0.959 0.833 O 0.959 0.000 0.167 O 0.143 0.572 0.698 O 0.429 0.857 0.032 O 0.428 0.571 0.365 O 0.182 0.859 0.297 O 0.677 0.818 0.630 O 0.141 0.323 0.963 O 0.818 0.677 0.370 O 0.323 0.141 0.037 O 0.859 0.182...
Below is a description of a material.
The chemical formula is: Rb3B12H12I. The Raman spectrum shows main peaks at: 73.9cm-1(0.04), 102.5cm-1(0.11), 589.4cm-1(0.54), 689.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-24241
73.9cm-1(0.04), 102.5cm-1(0.11), 589.4cm-1(0.54), 689.7cm-1(1.0)
7.03 7.03 7.03 93 93 93 H 0.271 0.791 0.791 H 0.791 0.791 0.271 H 0.791 0.271 0.791 H 0.209 0.729 0.209 H 0.599 0.897 0.897 H 0.897 0.897 0.599 H 0.897 0.599 0.897 H 0.103 0.401 0.103 H 0.401 0.103 0.103 H 0.103 0.103 0.401 H 0.729 0.209 0.209 H 0.209 0.209 0.729 B 0.121 0.841 0.121 B 0.879 0.159 0.879 B 0.879 0.879 0....
Below is a description of a material.
The chemical formula is: ZnCdS2. The Raman spectrum shows main peaks at: 69.1cm-1(0.14), 293.5cm-1(0.59), 307.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-971712
69.1cm-1(0.14), 293.5cm-1(0.59), 307.8cm-1(1.0)
3.93 3.93 5.65 90 90 90 Zn 0.500 0.500 0.000 Cd 0.000 0.000 0.500 S 0.500 0.000 0.776 S 0.000 0.500 0.224
Below is a description of a material.
The chemical formula is: KNa2GaO3. The Raman spectrum shows main peaks at: 193.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17785
193.2cm-1(1.0)
6.51 6.17 10.20 90 90 90 O 0.218 0.250 0.326 O 0.000 0.500 0.000 O 0.000 0.000 0.000 O 0.674 0.250 0.861 O 0.326 0.750 0.139 O 0.174 0.250 0.639 O 0.826 0.750 0.361 O 0.282 0.750 0.826 O 0.500 0.000 0.500 O 0.500 0.500 0.500 O 0.782 0.750 0.674 O 0.718 0.250 0.174 Na 0.490 0.491 0.731 Na 0.010 0.509 0.231 Na 0.990 0.49...
Below is a description of a material.
The chemical formula is: MgRh2O4. The Raman spectrum shows main peaks at: 279.1cm-1(0.13), 465.3cm-1(1.0), 513.1cm-1(0.54), 546.5cm-1(0.57), 608.5cm-1(0.2). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3319
279.1cm-1(0.13), 465.3cm-1(1.0), 513.1cm-1(0.54), 546.5cm-1(0.57), 608.5cm-1(0.2)
6.03 6.03 6.03 60 60 60 O 0.364 0.364 0.908 O 0.886 0.886 0.886 O 0.342 0.886 0.886 O 0.886 0.342 0.886 O 0.908 0.364 0.364 O 0.364 0.908 0.364 O 0.886 0.886 0.342 O 0.364 0.364 0.364 Mg 0.500 0.500 0.500 Mg 0.750 0.750 0.750 Rh 0.125 0.125 0.125 Rh 0.125 0.125 0.625 Rh 0.125 0.625 0.125 Rh 0.625 0.125 0.125
Below is a description of a material.
The chemical formula is: AuCl. The Raman spectrum shows main peaks at: 293.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-32780
293.5cm-1(1.0)
6.39 6.39 6.39 115 115 97 Au 0.375 0.625 0.250 Au 0.875 0.625 0.250 Au 0.375 0.625 0.750 Au 0.375 0.125 0.750 Cl 0.193 0.193 0.000 Cl 0.807 0.807 0.000 Cl 0.943 0.443 0.500 Cl 0.557 0.057 0.500
Below is a description of a material.
The chemical formula is: LiHoS2. The Raman spectrum shows main peaks at: 221.9cm-1(0.36), 283.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-15790
221.9cm-1(0.36), 283.9cm-1(1.0)
6.45 6.45 6.45 34 34 34 Li 0.500 0.500 0.500 S 0.249 0.249 0.249 S 0.751 0.751 0.751 Ho 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: SbF3. The Raman spectrum shows main peaks at: 121.6cm-1(0.03), 164.6cm-1(0.04), 369.8cm-1(0.23), 384.2cm-1(0.27), 398.5cm-1(0.2), 431.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-1880
121.6cm-1(0.03), 164.6cm-1(0.04), 369.8cm-1(0.23), 384.2cm-1(0.27), 398.5cm-1(0.2), 431.9cm-1(1.0)
6.98 4.40 4.40 112 90 90 F 0.250 0.311 0.392 F 0.750 0.392 0.311 F 0.937 0.975 0.581 F 0.063 0.581 0.975 F 0.563 0.975 0.581 F 0.437 0.581 0.975 Sb 0.250 0.211 0.796 Sb 0.750 0.796 0.211
Below is a description of a material.
The chemical formula is: K2CuCl3. The Raman spectrum shows main peaks at: 107.3cm-1(0.46), 126.4cm-1(0.6), 140.7cm-1(0.92), 174.1cm-1(1.0), 236.2cm-1(0.09). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-569952
107.3cm-1(0.46), 126.4cm-1(0.6), 140.7cm-1(0.92), 174.1cm-1(1.0), 236.2cm-1(0.09)
11.98 4.06 12.47 90 90 90 K 0.674 0.750 0.521 K 0.488 0.250 0.825 K 0.174 0.750 0.979 K 0.512 0.750 0.175 K 0.826 0.250 0.021 K 0.988 0.250 0.675 K 0.326 0.250 0.479 K 0.012 0.750 0.325 Cu 0.756 0.750 0.804 Cu 0.744 0.250 0.304 Cu 0.244 0.250 0.196 Cu 0.256 0.750 0.696 Cl 0.226 0.250 0.786 Cl 0.726 0.250 0.714 Cl 0.274...
Below is a description of a material.
The chemical formula is: Cs3Nb2AsSe11. The Raman spectrum shows main peaks at: 102.5cm-1(0.12), 121.6cm-1(0.11), 145.5cm-1(0.28), 164.6cm-1(0.6), 174.1cm-1(0.42), 198.0cm-1(0.17), 221.9cm-1(0.27), 245.7cm-1(1.0), 307.8cm-1(0.23). Generate atomic structure description with lattice lengths, angles, coordinates and atom t...
mp-683903
102.5cm-1(0.12), 121.6cm-1(0.11), 145.5cm-1(0.28), 164.6cm-1(0.6), 174.1cm-1(0.42), 198.0cm-1(0.17), 221.9cm-1(0.27), 245.7cm-1(1.0), 307.8cm-1(0.23)
10.24 10.24 10.10 95 95 85 Cs 0.800 0.643 0.661 Cs 0.643 0.800 0.161 Cs 0.189 0.046 0.395 Cs 0.046 0.189 0.895 Cs 0.299 0.438 0.558 Cs 0.438 0.299 0.058 Nb 0.077 0.547 0.171 Nb 0.185 0.801 0.983 Nb 0.547 0.077 0.671 Nb 0.801 0.185 0.483 As 0.754 0.401 0.218 As 0.401 0.754 0.718 Se 0.890 0.561 0.332 Se 0.939 0.874 0.930...
Below is a description of a material.
The chemical formula is: Cs2LiAsO4. The Raman spectrum shows main peaks at: 279.1cm-1(0.05), 312.6cm-1(0.05), 369.8cm-1(0.07), 727.9cm-1(0.22), 747.0cm-1(0.51), 785.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-14364
279.1cm-1(0.05), 312.6cm-1(0.05), 369.8cm-1(0.07), 727.9cm-1(0.22), 747.0cm-1(0.51), 785.2cm-1(1.0)
6.76 6.76 8.13 90 90 127 Li 0.206 0.794 0.768 Li 0.794 0.206 0.268 O 0.110 0.423 0.159 O 0.890 0.577 0.659 O 0.363 0.637 0.863 O 0.637 0.363 0.363 O 0.577 0.890 0.159 O 0.423 0.110 0.659 O 0.834 0.166 0.514 O 0.166 0.834 0.014 As 0.304 0.696 0.054 As 0.696 0.304 0.554 Cs 0.935 0.065 0.852 Cs 0.065 0.935 0.352 Cs 0.396 ...
Below is a description of a material.
The chemical formula is: KCuTe. The Raman spectrum shows main peaks at: 188.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7436
188.4cm-1(1.0)
4.39 4.39 10.02 90 90 120 K 0.000 0.000 0.000 K 0.000 0.000 0.500 Cu 0.333 0.667 0.750 Cu 0.667 0.333 0.250 Te 0.333 0.667 0.250 Te 0.667 0.333 0.750
Below is a description of a material.
The chemical formula is: ZnIn2S4. The Raman spectrum shows main peaks at: 241.0cm-1(0.05), 350.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22052
241.0cm-1(0.05), 350.8cm-1(1.0)
7.48 7.48 7.48 60 60 60 S 0.371 0.887 0.371 S 0.879 0.879 0.363 S 0.363 0.879 0.879 S 0.879 0.879 0.879 S 0.887 0.371 0.371 S 0.371 0.371 0.371 S 0.879 0.363 0.879 S 0.371 0.371 0.887 Zn 0.750 0.750 0.750 Zn 0.500 0.500 0.500 In 0.125 0.125 0.625 In 0.125 0.625 0.125 In 0.125 0.125 0.125 In 0.625 0.125 0.125
Below is a description of a material.
The chemical formula is: Sb2O3. The Raman spectrum shows main peaks at: 135.9cm-1(0.19), 193.2cm-1(0.09), 217.1cm-1(0.25), 264.8cm-1(0.1), 303.0cm-1(1.0), 436.7cm-1(0.21), 498.7cm-1(0.91), 589.4cm-1(0.51), 646.7cm-1(0.32). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-2136
135.9cm-1(0.19), 193.2cm-1(0.09), 217.1cm-1(0.25), 264.8cm-1(0.1), 303.0cm-1(1.0), 436.7cm-1(0.21), 498.7cm-1(0.91), 589.4cm-1(0.51), 646.7cm-1(0.32)
4.90 12.26 5.38 90 90 90 O 0.250 0.750 0.003 O 0.750 0.250 0.497 O 0.750 0.250 0.997 O 0.250 0.750 0.503 O 0.356 0.944 0.848 O 0.856 0.056 0.652 O 0.144 0.556 0.848 O 0.644 0.444 0.652 O 0.644 0.056 0.152 O 0.144 0.944 0.348 O 0.856 0.444 0.152 O 0.356 0.556 0.348 Sb 0.464 0.873 0.179 Sb 0.964 0.127 0.321 Sb 0.036 0.62...
Below is a description of a material.
The chemical formula is: KSO2F. The Raman spectrum shows main peaks at: 107.3cm-1(0.03), 331.7cm-1(0.12), 355.5cm-1(0.65), 465.3cm-1(1.0), 556.0cm-1(0.07). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6560
107.3cm-1(0.03), 331.7cm-1(0.12), 355.5cm-1(0.65), 465.3cm-1(1.0), 556.0cm-1(0.07)
4.60 5.75 6.93 90 107 90 O 0.334 0.461 0.697 O 0.666 0.961 0.303 O 0.666 0.539 0.303 O 0.334 0.039 0.697 F 0.192 0.750 0.117 F 0.808 0.250 0.883 S 0.400 0.250 0.823 S 0.600 0.750 0.177 K 0.161 0.250 0.292 K 0.839 0.750 0.708
Below is a description of a material.
The chemical formula is: Be3As2H4O10. The Raman spectrum shows main peaks at: 269.6cm-1(0.05), 350.8cm-1(0.09), 431.9cm-1(0.18), 470.1cm-1(1.0), 494.0cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-24570
269.6cm-1(0.05), 350.8cm-1(0.09), 431.9cm-1(0.18), 470.1cm-1(1.0), 494.0cm-1(0.14)
8.51 8.51 9.91 93 93 31 H 0.722 0.086 0.393 H 0.837 0.031 0.806 H 0.969 0.163 0.694 H 0.163 0.969 0.194 H 0.031 0.837 0.306 H 0.086 0.722 0.893 H 0.278 0.914 0.607 H 0.914 0.278 0.107 Be 0.203 0.303 0.839 Be 0.697 0.797 0.661 Be 0.797 0.697 0.161 Be 0.303 0.203 0.339 Be 0.688 0.312 0.250 Be 0.312 0.688 0.750 O 0.580 0....