Datasets:
atomgptlab
/
ramangpt_dft

Dataset card Data Studio Files
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Below is a description of a material.
The chemical formula is: BaCa2I6. The Raman spectrum shows main peaks at: 69.1cm-1(0.19), 83.4cm-1(0.3), 102.5cm-1(0.31), 178.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-757074
69.1cm-1(0.19), 83.4cm-1(0.3), 102.5cm-1(0.31), 178.9cm-1(1.0)
7.91 7.91 7.35 90 90 120 Ba 0.000 0.000 0.000 Ca 0.333 0.667 0.500 Ca 0.667 0.333 0.500 I 0.361 0.361 0.742 I 0.639 0.639 0.258 I 0.639 0.000 0.742 I 0.361 0.000 0.258 I 0.000 0.361 0.258 I 0.000 0.639 0.742
Below is a description of a material.
The chemical formula is: ReNCl4. The Raman spectrum shows main peaks at: 107.3cm-1(0.13), 207.5cm-1(0.3), 317.3cm-1(0.23), 384.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-568100
107.3cm-1(0.13), 207.5cm-1(0.3), 317.3cm-1(0.23), 384.2cm-1(1.0)
6.25 6.25 6.25 95 95 142 Re 0.989 0.989 0.000 N 0.562 0.562 1.000 Cl 0.998 0.814 0.666 Cl 0.814 0.149 0.816 Cl 0.333 0.998 0.184 Cl 0.149 0.333 0.334
Below is a description of a material.
The chemical formula is: CaB2H4O6. The Raman spectrum shows main peaks at: 556.0cm-1(0.77), 622.9cm-1(0.37), 665.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-696618
556.0cm-1(0.77), 622.9cm-1(0.37), 665.8cm-1(1.0)
6.85 6.85 4.41 91 91 86 Ca 0.787 0.213 0.750 Ca 0.213 0.787 0.250 B 0.139 0.278 0.312 B 0.722 0.861 0.188 B 0.861 0.722 0.688 B 0.278 0.139 0.812 H 0.635 0.597 0.874 H 0.403 0.365 0.626 H 0.365 0.403 0.126 H 0.597 0.635 0.374 H 0.492 0.922 0.725 H 0.078 0.508 0.775 H 0.508 0.078 0.275 H 0.922 0.492 0.225 O 0.114 0.217 ...
Below is a description of a material.
The chemical formula is: NdTaO4. The Raman spectrum shows main peaks at: 150.3cm-1(0.16), 183.7cm-1(0.2), 236.2cm-1(0.22), 269.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3203
150.3cm-1(0.16), 183.7cm-1(0.2), 236.2cm-1(0.22), 269.6cm-1(1.0)
5.23 5.57 5.41 90 97 90 O 0.726 0.440 0.009 O 0.274 0.440 0.491 O 0.274 0.560 0.991 O 0.726 0.560 0.509 O 0.255 0.909 0.611 O 0.745 0.909 0.889 O 0.745 0.091 0.389 O 0.255 0.091 0.111 Nd 0.000 0.236 0.750 Nd 0.000 0.764 0.250 Ta 0.500 0.314 0.250 Ta 0.500 0.686 0.750
Below is a description of a material.
The chemical formula is: KCuO. The Raman spectrum shows main peaks at: 59.5cm-1(0.22), 93.0cm-1(0.47), 150.3cm-1(0.66), 169.3cm-1(0.36), 245.7cm-1(0.41), 541.7cm-1(1.0), 575.1cm-1(0.22), 613.3cm-1(0.44). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7911
59.5cm-1(0.22), 93.0cm-1(0.47), 150.3cm-1(0.66), 169.3cm-1(0.36), 245.7cm-1(0.41), 541.7cm-1(1.0), 575.1cm-1(0.22), 613.3cm-1(0.44)
7.07 7.07 7.07 98 98 134 O 0.000 0.721 0.721 O 0.721 0.000 0.721 O 0.279 0.000 0.279 O 0.000 0.279 0.279 K 0.192 0.500 0.692 K 0.808 0.500 0.308 K 0.500 0.192 0.692 K 0.500 0.808 0.308 Cu 0.139 0.139 0.278 Cu 0.139 0.861 0.000 Cu 0.861 0.861 0.722 Cu 0.861 0.139 0.000
Below is a description of a material.
The chemical formula is: Dy3SiCuS7. The Raman spectrum shows main peaks at: 140.7cm-1(0.07), 188.4cm-1(0.1), 202.8cm-1(0.09), 226.6cm-1(0.09), 269.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-557998
140.7cm-1(0.07), 188.4cm-1(0.1), 202.8cm-1(0.09), 226.6cm-1(0.09), 269.6cm-1(1.0)
9.75 9.75 5.59 90 90 120 Dy 0.771 0.128 0.743 Dy 0.872 0.643 0.743 Dy 0.643 0.771 0.243 Dy 0.128 0.357 0.243 Dy 0.357 0.229 0.743 Dy 0.229 0.872 0.243 Si 0.333 0.667 0.830 Si 0.667 0.333 0.330 Cu 0.000 0.000 0.710 Cu 0.000 0.000 0.210 S 0.333 0.667 0.455 S 0.165 0.906 0.724 S 0.259 0.165 0.224 S 0.741 0.835 0.724 S 0.4...
Below is a description of a material.
The chemical formula is: Ba2SiO4. The Raman spectrum shows main peaks at: 97.7cm-1(0.09), 159.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17612
97.7cm-1(0.09), 159.8cm-1(1.0)
7.51 5.78 10.23 90 90 90 O 0.691 0.983 0.150 O 0.309 0.483 0.850 O 0.191 0.517 0.350 O 0.809 0.017 0.650 O 0.309 0.017 0.850 O 0.691 0.517 0.150 O 0.809 0.483 0.650 O 0.191 0.983 0.350 O 0.307 0.250 0.072 O 0.693 0.750 0.928 O 0.807 0.250 0.428 O 0.193 0.750 0.572 O 0.490 0.750 0.416 O 0.510 0.250 0.584 O 0.990 0.750 0...
Below is a description of a material.
The chemical formula is: Li3P. The Raman spectrum shows main peaks at: 331.7cm-1(1.0), 470.1cm-1(0.7), 484.4cm-1(0.49). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-736
331.7cm-1(1.0), 470.1cm-1(0.7), 484.4cm-1(0.49)
4.20 4.20 7.50 90 90 120 Li 0.000 0.000 0.250 Li 0.000 0.000 0.750 Li 0.333 0.667 0.584 Li 0.667 0.333 0.084 Li 0.667 0.333 0.416 Li 0.333 0.667 0.916 P 0.333 0.667 0.250 P 0.667 0.333 0.750
Below is a description of a material.
The chemical formula is: CO2. The Raman spectrum shows main peaks at: 59.5cm-1(1.0), 78.6cm-1(0.47), 116.8cm-1(0.34). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-20066
59.5cm-1(1.0), 78.6cm-1(0.47), 116.8cm-1(0.34)
5.68 5.68 5.68 90 90 90 C 0.000 0.000 0.000 C 0.500 0.000 0.500 C 0.500 0.500 0.000 C 0.000 0.500 0.500 O 0.119 0.119 0.119 O 0.381 0.881 0.619 O 0.619 0.381 0.881 O 0.881 0.619 0.381 O 0.881 0.881 0.881 O 0.619 0.119 0.381 O 0.381 0.619 0.119 O 0.119 0.381 0.619
Below is a description of a material.
The chemical formula is: SrAl4O7. The Raman spectrum shows main peaks at: 183.7cm-1(0.08), 231.4cm-1(0.18), 250.5cm-1(0.09), 283.9cm-1(0.13), 331.7cm-1(0.08), 384.2cm-1(0.91), 422.4cm-1(0.44), 551.3cm-1(0.11), 599.0cm-1(0.08), 646.7cm-1(1.0), 665.8cm-1(0.56), 689.7cm-1(0.15), 742.2cm-1(0.23), 775.6cm-1(0.28), 809.0cm-1...
mp-3788
183.7cm-1(0.08), 231.4cm-1(0.18), 250.5cm-1(0.09), 283.9cm-1(0.13), 331.7cm-1(0.08), 384.2cm-1(0.91), 422.4cm-1(0.44), 551.3cm-1(0.11), 599.0cm-1(0.08), 646.7cm-1(1.0), 665.8cm-1(0.56), 689.7cm-1(0.15), 742.2cm-1(0.23), 775.6cm-1(0.28), 809.0cm-1(0.15), 909.3cm-1(0.17), 937.9cm-1(0.09)
7.96 7.96 5.55 103 103 69 O 0.254 0.365 0.908 O 0.635 0.746 0.592 O 0.746 0.635 0.092 O 0.365 0.254 0.408 O 0.135 0.618 0.334 O 0.382 0.865 0.166 O 0.865 0.382 0.666 O 0.618 0.135 0.834 O 0.921 0.843 0.953 O 0.157 0.079 0.547 O 0.472 0.528 0.750 O 0.528 0.472 0.250 O 0.843 0.921 0.453 O 0.079 0.157 0.047 Al 0.320 0.439...
Below is a description of a material.
The chemical formula is: Y3CuSiSe7. The Raman spectrum shows main peaks at: 126.4cm-1(0.13), 183.7cm-1(0.13), 217.1cm-1(1.0), 241.0cm-1(0.14), 403.3cm-1(0.05), 436.7cm-1(0.05). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-568638
126.4cm-1(0.13), 183.7cm-1(0.13), 217.1cm-1(1.0), 241.0cm-1(0.14), 403.3cm-1(0.05), 436.7cm-1(0.05)
10.21 10.21 5.89 90 90 120 Y 0.225 0.356 0.926 Y 0.644 0.869 0.926 Y 0.869 0.225 0.426 Y 0.775 0.644 0.426 Y 0.131 0.775 0.926 Y 0.356 0.131 0.426 Cu 0.000 0.000 0.961 Cu 0.000 0.000 0.461 Si 0.667 0.333 0.838 Si 0.333 0.667 0.338 Se 0.836 0.738 0.947 Se 0.421 0.902 0.182 Se 0.262 0.097 0.947 Se 0.164 0.262 0.447 Se 0....
Below is a description of a material.
The chemical formula is: AsClF8. The Raman spectrum shows main peaks at: 470.1cm-1(0.04), 637.2cm-1(0.13), 737.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27926
470.1cm-1(0.04), 637.2cm-1(0.13), 737.4cm-1(1.0)
5.79 5.79 10.16 107 107 86 F 0.615 0.531 0.172 F 0.469 0.385 0.328 F 0.385 0.469 0.828 F 0.531 0.615 0.672 F 0.174 0.214 0.481 F 0.786 0.826 0.019 F 0.826 0.786 0.519 F 0.214 0.174 0.981 F 0.240 0.979 0.658 F 0.021 0.760 0.842 F 0.760 0.021 0.342 F 0.979 0.240 0.158 F 0.874 0.229 0.608 F 0.771 0.126 0.892 F 0.126 0.771...
Below is a description of a material.
The chemical formula is: BaSm2O4. The Raman spectrum shows main peaks at: 97.7cm-1(0.71), 135.9cm-1(0.32), 164.6cm-1(0.77), 188.4cm-1(1.0), 207.5cm-1(0.38), 236.2cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17960
97.7cm-1(0.71), 135.9cm-1(0.32), 164.6cm-1(0.77), 188.4cm-1(1.0), 207.5cm-1(0.38), 236.2cm-1(0.14)
10.48 3.54 12.29 90 90 90 O 0.070 0.750 0.924 O 0.930 0.250 0.076 O 0.570 0.750 0.576 O 0.430 0.250 0.424 O 0.985 0.750 0.282 O 0.015 0.250 0.718 O 0.485 0.750 0.218 O 0.515 0.250 0.782 O 0.379 0.750 0.982 O 0.621 0.250 0.018 O 0.879 0.750 0.518 O 0.121 0.250 0.482 O 0.212 0.250 0.167 O 0.788 0.750 0.833 O 0.712 0.250 ...
Below is a description of a material.
The chemical formula is: BaBr2O6. The Raman spectrum shows main peaks at: 331.7cm-1(0.05), 412.8cm-1(0.03), 756.5cm-1(0.19), 789.9cm-1(0.66), 809.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28514
331.7cm-1(0.05), 412.8cm-1(0.03), 756.5cm-1(0.19), 789.9cm-1(0.66), 809.0cm-1(1.0)
7.84 7.24 9.12 55 49 74 Ba 0.499 0.499 0.001 Ba 0.249 0.249 0.751 Br 0.840 0.274 0.616 Br 0.274 0.840 0.269 Br 0.981 0.634 0.976 Br 0.634 0.981 0.410 O 0.902 0.365 0.713 O 0.365 0.902 0.019 O 0.231 0.537 0.885 O 0.537 0.231 0.348 O 0.921 0.608 0.841 O 0.608 0.921 0.630 O 0.620 0.409 0.642 O 0.409 0.620 0.329 O 0.048 0....
Below is a description of a material.
The chemical formula is: RbYO2. The Raman spectrum shows main peaks at: 346.0cm-1(1.0), 465.3cm-1(0.05). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-14437
346.0cm-1(1.0), 465.3cm-1(0.05)
6.78 6.78 6.78 29 29 29 O 0.225 0.225 0.225 O 0.775 0.775 0.775 Rb 0.000 0.000 0.000 Y 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: PbI2. The Raman spectrum shows main peaks at: 93.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-567178
93.0cm-1(1.0)
4.53 4.53 20.99 90 90 120 Pb 0.000 0.000 0.667 Pb 0.333 0.667 0.333 Pb 0.333 0.667 0.000 I 0.667 0.333 0.422 I 0.667 0.333 0.089 I 0.333 0.667 0.578 I 0.000 0.000 0.911 I 0.000 0.000 0.244 I 0.667 0.333 0.756
Below is a description of a material.
The chemical formula is: Li2ZnSiO4. The Raman spectrum shows main peaks at: 183.7cm-1(0.05), 217.1cm-1(0.14), 274.4cm-1(0.26), 374.6cm-1(1.0), 412.8cm-1(0.28). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17288
183.7cm-1(0.05), 217.1cm-1(0.14), 274.4cm-1(0.26), 374.6cm-1(1.0), 412.8cm-1(0.28)
5.03 10.61 7.99 90 128 90 Li 0.317 0.336 0.006 Li 0.462 0.424 0.759 Li 0.538 0.924 0.741 Li 0.538 0.576 0.241 Li 0.462 0.076 0.259 Li 0.683 0.836 0.494 Li 0.683 0.664 0.994 Li 0.317 0.164 0.506 O 0.176 0.340 0.471 O 0.824 0.840 0.029 O 0.824 0.660 0.529 O 0.743 0.161 0.538 O 0.176 0.160 0.971 O 0.743 0.339 0.038 O 0.25...
Below is a description of a material.
The chemical formula is: SiO2. The Raman spectrum shows main peaks at: 121.6cm-1(0.03), 193.2cm-1(0.23), 336.4cm-1(0.04), 436.7cm-1(1.0), 675.4cm-1(0.04), 775.6cm-1(0.06). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7000
121.6cm-1(0.03), 193.2cm-1(0.23), 336.4cm-1(0.04), 436.7cm-1(1.0), 675.4cm-1(0.04), 775.6cm-1(0.06)
4.96 4.96 5.45 90 90 120 O 0.587 0.734 0.213 O 0.147 0.413 0.880 O 0.266 0.853 0.547 O 0.734 0.587 0.787 O 0.853 0.266 0.453 O 0.413 0.147 0.120 Si 0.471 0.471 0.000 Si 0.529 0.000 0.333 Si 0.000 0.529 0.667
Below is a description of a material.
The chemical formula is: RbLaO2. The Raman spectrum shows main peaks at: 279.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7972
279.1cm-1(1.0)
6.84 6.84 6.84 31 31 31 O 0.227 0.227 0.227 O 0.773 0.773 0.773 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: RbMgF3. The Raman spectrum shows main peaks at: 121.6cm-1(0.18), 159.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-541813
121.6cm-1(0.18), 159.8cm-1(1.0)
5.85 5.85 14.25 90 90 120 Mg 0.000 0.000 0.000 Mg 0.000 0.000 0.500 Mg 0.333 0.667 0.847 Mg 0.667 0.333 0.347 Mg 0.667 0.333 0.153 Mg 0.333 0.667 0.653 F 0.520 0.040 0.250 F 0.480 0.520 0.750 F 0.040 0.520 0.750 F 0.960 0.480 0.250 F 0.520 0.480 0.250 F 0.480 0.960 0.750 F 0.834 0.668 0.080 F 0.166 0.834 0.580 F 0.668 ...
Below is a description of a material.
The chemical formula is: BaLa2ZnO5. The Raman spectrum shows main peaks at: 145.5cm-1(0.15), 155.0cm-1(0.14), 341.2cm-1(0.07), 470.1cm-1(1.0), 579.9cm-1(0.33), 618.1cm-1(0.07). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6793
145.5cm-1(0.15), 155.0cm-1(0.14), 341.2cm-1(0.07), 470.1cm-1(1.0), 579.9cm-1(0.33), 618.1cm-1(0.07)
7.54 7.54 7.54 125 125 79 O 0.279 0.779 0.792 O 0.013 0.513 0.792 O 0.721 0.221 0.208 O 0.221 0.013 0.500 O 0.513 0.721 0.500 O 0.779 0.987 0.500 O 0.487 0.279 0.500 O 0.987 0.487 0.208 O 0.000 0.000 0.000 O 0.500 0.500 0.000 Zn 0.250 0.750 0.500 Zn 0.750 0.250 0.500 Ba 0.750 0.750 0.000 Ba 0.250 0.250 0.000 La 0.326 0...
Below is a description of a material.
The chemical formula is: RbIn5S8. The Raman spectrum shows main peaks at: 135.9cm-1(0.05), 188.4cm-1(0.59), 231.4cm-1(0.18), 250.5cm-1(0.19), 283.9cm-1(0.41), 307.8cm-1(1.0), 341.2cm-1(0.13). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-20938
135.9cm-1(0.05), 188.4cm-1(0.59), 231.4cm-1(0.18), 250.5cm-1(0.19), 283.9cm-1(0.41), 307.8cm-1(1.0), 341.2cm-1(0.13)
9.67 9.67 9.21 102 102 22 S 0.835 0.835 0.517 S 0.926 0.926 0.207 S 0.074 0.074 0.793 S 0.583 0.583 0.134 S 0.417 0.417 0.866 S 0.766 0.766 0.850 S 0.234 0.234 0.150 S 0.165 0.165 0.483 Rb 0.500 0.500 0.500 In 0.711 0.711 0.340 In 0.649 0.649 0.923 In 0.351 0.351 0.077 In 0.289 0.289 0.660 In 0.000 1.000 -0.000
Below is a description of a material.
The chemical formula is: K7NbS6O24. The Raman spectrum shows main peaks at: 174.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17499
174.1cm-1(1.0)
9.38 9.38 9.38 109 109 109 O 0.906 0.425 0.167 O 0.167 0.906 0.425 O 0.425 0.167 0.906 O 0.094 0.575 0.833 O 0.833 0.094 0.575 O 0.575 0.833 0.094 O 0.989 0.314 0.363 O 0.363 0.989 0.314 O 0.314 0.363 0.989 O 0.011 0.686 0.637 O 0.637 0.011 0.686 O 0.686 0.637 0.011 O 0.976 0.766 0.892 O 0.892 0.976 0.766 O 0.471 0.646...
Below is a description of a material.
The chemical formula is: Ba3InB3O9. The Raman spectrum shows main peaks at: 131.2cm-1(0.25), 159.8cm-1(0.28), 183.7cm-1(1.0), 207.5cm-1(0.91), 226.6cm-1(0.34), 245.7cm-1(0.59). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-866313
131.2cm-1(0.25), 159.8cm-1(0.28), 183.7cm-1(1.0), 207.5cm-1(0.91), 226.6cm-1(0.34), 245.7cm-1(0.59)
7.99 7.99 7.99 105 105 105 Ba 0.665 0.156 0.763 Ba 0.156 0.763 0.665 Ba 0.763 0.665 0.156 Ba 0.335 0.844 0.237 Ba 0.844 0.237 0.335 Ba 0.237 0.335 0.844 In 0.000 0.000 0.000 In 0.500 0.500 0.500 B 0.210 0.134 0.451 B 0.134 0.451 0.210 B 0.451 0.210 0.134 B 0.790 0.866 0.549 B 0.866 0.549 0.790 B 0.549 0.790 0.866 O 0.2...
Below is a description of a material.
The chemical formula is: Cs3HgCl5. 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-27354
59.5cm-1(1.0)
8.79 10.71 13.41 90 90 90 Cl 0.169 0.750 0.238 Cl 0.669 0.750 0.262 Cl 0.831 0.250 0.762 Cl 0.331 0.250 0.738 Cl 0.813 0.453 0.068 Cl 0.313 0.047 0.432 Cl 0.187 0.953 0.932 Cl 0.687 0.547 0.568 Cl 0.187 0.547 0.932 Cl 0.687 0.953 0.568 Cl 0.813 0.047 0.068 Cl 0.313 0.453 0.432 Cl 0.387 0.750 0.707 Cl 0.887 0.750 0.793 ...
Below is a description of a material.
The chemical formula is: RbPH2O4. The Raman spectrum shows main peaks at: 326.9cm-1(0.09), 369.8cm-1(0.05), 498.7cm-1(0.1), 608.5cm-1(0.02), 804.3cm-1(1.0), 842.5cm-1(0.07), 928.4cm-1(0.44). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23667
326.9cm-1(0.09), 369.8cm-1(0.05), 498.7cm-1(0.1), 608.5cm-1(0.02), 804.3cm-1(1.0), 842.5cm-1(0.07), 928.4cm-1(0.44)
6.51 6.48 7.62 54 53 71 H 0.380 0.855 0.019 H 0.855 0.380 0.746 H 0.004 0.731 0.895 H 0.731 0.004 0.370 O 0.729 0.010 0.221 O 0.010 0.729 0.040 O 0.710 0.529 0.740 O 0.529 0.710 0.021 O 0.204 0.023 0.027 O 0.023 0.204 0.745 O 0.005 0.723 0.727 O 0.723 0.005 0.546 P 0.746 0.746 0.754 P 0.996 0.996 0.004 Rb 0.238 0.238 0...
Below is a description of a material.
The chemical formula is: RbO. The Raman spectrum shows main peaks at: 116.8cm-1(0.04), 260.1cm-1(0.12), 837.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7895
116.8cm-1(0.04), 260.1cm-1(0.12), 837.7cm-1(1.0)
5.09 5.09 5.09 131 108 91 O 0.874 0.000 0.874 O 0.126 0.000 0.126 Rb 0.757 0.257 0.500 Rb 0.243 0.743 0.500
Below is a description of a material.
The chemical formula is: SrZrO3. The Raman spectrum shows main peaks at: 150.3cm-1(0.11), 174.1cm-1(0.1), 255.3cm-1(0.09), 283.9cm-1(0.17), 312.6cm-1(0.04), 398.5cm-1(0.69), 427.1cm-1(0.18), 541.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4387
150.3cm-1(0.11), 174.1cm-1(0.1), 255.3cm-1(0.09), 283.9cm-1(0.17), 312.6cm-1(0.04), 398.5cm-1(0.69), 427.1cm-1(0.18), 541.7cm-1(1.0)
5.82 8.17 5.77 90 90 90 O 0.286 0.459 0.714 O 0.214 0.541 0.214 O 0.786 0.041 0.786 O 0.714 0.959 0.286 O 0.714 0.541 0.286 O 0.786 0.459 0.786 O 0.214 0.959 0.214 O 0.286 0.041 0.714 O 0.980 0.250 0.423 O 0.520 0.750 0.923 O 0.480 0.250 0.077 O 0.020 0.750 0.577 Sr 0.533 0.250 0.508 Sr 0.967 0.750 0.008 Sr 0.033 0.250...
Below is a description of a material.
The chemical formula is: CsGa3S5. The Raman spectrum shows main peaks at: 69.1cm-1(0.25), 102.5cm-1(1.0), 121.6cm-1(0.63), 135.9cm-1(0.42). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-573145
69.1cm-1(0.25), 102.5cm-1(1.0), 121.6cm-1(0.63), 135.9cm-1(0.42)
10.66 12.71 6.91 90 91 90 Cs 0.860 0.583 0.135 Cs 0.860 0.917 0.635 Cs 0.140 0.083 0.365 Cs 0.140 0.417 0.865 Ga 0.833 0.200 0.014 Ga 0.167 0.800 0.986 Ga 0.167 0.700 0.486 Ga 0.630 0.538 0.604 Ga 0.833 0.300 0.514 Ga 0.516 0.275 0.735 Ga 0.370 0.038 0.896 Ga 0.630 0.962 0.104 Ga 0.516 0.225 0.235 Ga 0.484 0.725 0.265 ...
Below is a description of a material.
The chemical formula is: K2LiAlH6. The Raman spectrum shows main peaks at: 417.6cm-1(0.09), 527.4cm-1(0.16), 885.4cm-1(0.81), 909.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23774
417.6cm-1(0.09), 527.4cm-1(0.16), 885.4cm-1(0.81), 909.3cm-1(1.0)
9.58 9.58 9.58 33 33 33 H 0.190 0.190 0.733 H 0.190 0.733 0.190 H 0.733 0.190 0.190 H 0.267 0.810 0.810 H 0.810 0.810 0.267 H 0.810 0.267 0.810 H 0.394 0.394 0.831 H 0.394 0.831 0.394 H 0.606 0.169 0.606 H 0.606 0.606 0.169 H 0.169 0.606 0.606 H 0.831 0.394 0.394 Li 0.408 0.408 0.408 Li 0.592 0.592 0.592 Al 0.000 0.000...
Below is a description of a material.
The chemical formula is: BaLa2BeO5. The Raman spectrum shows main peaks at: 126.4cm-1(0.55), 159.8cm-1(0.46), 183.7cm-1(0.38), 193.2cm-1(0.54), 245.7cm-1(0.52), 260.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-18414
126.4cm-1(0.55), 159.8cm-1(0.46), 183.7cm-1(0.38), 193.2cm-1(0.54), 245.7cm-1(0.52), 260.1cm-1(1.0)
7.47 6.76 9.84 90 90 90 Be 0.741 0.192 0.903 Be 0.259 0.692 0.597 Be 0.259 0.808 0.097 Be 0.741 0.308 0.403 O 0.276 0.631 0.767 O 0.724 0.982 0.989 O 0.276 0.482 0.511 O 0.276 0.018 0.011 O 0.724 0.518 0.489 O 0.724 0.369 0.233 O 0.276 0.869 0.267 O 0.931 0.194 0.437 O 0.724 0.131 0.733 O 0.717 0.835 0.284 O 0.283 0.33...
Below is a description of a material.
The chemical formula is: KEr2CuSe4. The Raman spectrum shows main peaks at: 64.3cm-1(0.09), 102.5cm-1(0.41), 174.1cm-1(1.0), 198.0cm-1(0.37). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-16560
64.3cm-1(0.09), 102.5cm-1(0.41), 174.1cm-1(1.0), 198.0cm-1(0.37)
7.16 7.16 14.10 90 90 147 K 0.113 0.887 0.750 K 0.887 0.113 0.250 Cu 0.839 0.161 0.750 Cu 0.161 0.839 0.250 Se 0.564 0.436 0.250 Se 0.436 0.564 0.750 Se 0.265 0.735 0.389 Se 0.735 0.265 0.611 Se 0.735 0.265 0.889 Se 0.265 0.735 0.111 Se 0.000 0.000 0.500 Se 0.000 0.000 0.000 Er 0.366 0.634 0.935 Er 0.634 0.366 0.065 Er...
Below is a description of a material.
The chemical formula is: PbBrCl. The Raman spectrum shows main peaks at: 102.5cm-1(0.78), 150.3cm-1(1.0), 174.1cm-1(0.44). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22997
102.5cm-1(0.78), 150.3cm-1(1.0), 174.1cm-1(0.44)
7.69 4.52 9.12 90 90 90 Cl 0.859 0.750 0.069 Cl 0.641 0.250 0.569 Cl 0.359 0.750 0.431 Cl 0.141 0.250 0.931 Br 0.972 0.750 0.668 Br 0.528 0.250 0.168 Br 0.472 0.750 0.832 Br 0.028 0.250 0.332 Pb 0.253 0.250 0.607 Pb 0.747 0.750 0.393 Pb 0.753 0.250 0.893 Pb 0.247 0.750 0.107
Below is a description of a material.
The chemical formula is: K2ZrGe2O7. The Raman spectrum shows main peaks at: 121.6cm-1(0.36), 159.8cm-1(0.23), 198.0cm-1(1.0), 207.5cm-1(0.98), 241.0cm-1(0.89). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-16871
121.6cm-1(0.36), 159.8cm-1(0.23), 198.0cm-1(1.0), 207.5cm-1(0.98), 241.0cm-1(0.89)
5.73 5.73 12.99 103 103 58 O 0.076 0.191 0.458 O 0.573 0.676 0.372 O 0.676 0.573 0.872 O 0.427 0.324 0.628 O 0.860 0.140 0.250 O 0.140 0.860 0.750 O 0.465 0.785 0.600 O 0.215 0.535 0.900 O 0.809 0.924 0.042 O 0.785 0.465 0.100 O 0.924 0.809 0.542 O 0.191 0.076 0.958 O 0.535 0.215 0.400 O 0.324 0.427 0.128 K 0.939 0.358...
Below is a description of a material.
The chemical formula is: KIO3. The Raman spectrum shows main peaks at: 651.5cm-1(0.76), 689.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-552729
651.5cm-1(0.76), 689.7cm-1(1.0)
4.41 4.41 4.41 89 89 89 K 0.011 0.011 0.011 O 0.545 0.545 0.094 O 0.094 0.545 0.545 O 0.545 0.094 0.545 I 0.509 0.509 0.509
Below is a description of a material.
The chemical formula is: BaCu2S2. The Raman spectrum shows main peaks at: 93.0cm-1(0.63), 126.4cm-1(0.23), 140.7cm-1(0.44), 207.5cm-1(1.0), 255.3cm-1(0.64), 279.1cm-1(0.23), 307.8cm-1(0.94). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5970
93.0cm-1(0.63), 126.4cm-1(0.23), 140.7cm-1(0.44), 207.5cm-1(1.0), 255.3cm-1(0.64), 279.1cm-1(0.23), 307.8cm-1(0.94)
9.09 3.98 10.23 90 90 90 S 0.155 0.750 0.542 S 0.845 0.250 0.458 S 0.655 0.750 0.958 S 0.345 0.250 0.042 S 0.978 0.250 0.834 S 0.022 0.750 0.166 S 0.478 0.250 0.666 S 0.522 0.750 0.334 Cu 0.084 0.250 0.044 Cu 0.916 0.750 0.956 Cu 0.584 0.250 0.456 Cu 0.416 0.750 0.544 Cu 0.554 0.250 0.885 Cu 0.446 0.750 0.115 Cu 0.054 ...
Below is a description of a material.
The chemical formula is: La2TeO2. The Raman spectrum shows main peaks at: 303.0cm-1(0.21), 417.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4547
303.0cm-1(0.21), 417.6cm-1(1.0)
7.09 7.09 7.09 146 146 48 O 0.750 0.250 0.500 O 0.250 0.750 0.500 Te 0.000 0.000 0.000 La 0.658 0.658 0.000 La 0.342 0.342 1.000
Below is a description of a material.
The chemical formula is: Er2SiO5. The Raman spectrum shows main peaks at: 116.8cm-1(0.09), 135.9cm-1(0.09), 193.2cm-1(0.34), 217.1cm-1(0.15), 255.3cm-1(0.2), 293.5cm-1(1.0), 307.8cm-1(0.85). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-16993
116.8cm-1(0.09), 135.9cm-1(0.09), 193.2cm-1(0.34), 217.1cm-1(0.15), 255.3cm-1(0.2), 293.5cm-1(1.0), 307.8cm-1(0.85)
8.98 6.74 6.61 90 104 90 O 0.113 0.118 0.936 O 0.887 0.618 0.564 O 0.887 0.882 0.064 O 0.113 0.382 0.436 O 0.395 0.709 0.513 O 0.605 0.209 0.987 O 0.605 0.291 0.487 O 0.395 0.791 0.013 O 0.112 0.862 0.488 O 0.888 0.362 0.012 O 0.888 0.138 0.512 O 0.112 0.638 0.988 O 0.290 0.429 0.828 O 0.710 0.929 0.672 O 0.710 0.571 0...
Below is a description of a material.
The chemical formula is: BiAsO4. The Raman spectrum shows main peaks at: 350.8cm-1(0.12), 398.5cm-1(0.09), 441.5cm-1(0.04), 675.4cm-1(0.16), 708.8cm-1(0.22), 770.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-561068
350.8cm-1(0.12), 398.5cm-1(0.09), 441.5cm-1(0.04), 675.4cm-1(0.16), 708.8cm-1(0.22), 770.9cm-1(1.0)
6.83 6.83 6.83 136 136 63 Bi 0.750 0.250 0.500 Bi 1.000 -0.000 0.000 As 0.250 0.750 0.500 As 0.500 0.500 -0.000 O 0.029 0.918 0.604 O 0.721 0.332 0.896 O 0.082 0.686 0.111 O 0.314 0.426 0.396 O 0.176 0.279 0.611 O 0.574 0.971 0.889 O 0.436 0.824 0.104 O 0.668 0.564 0.389
Below is a description of a material.
The chemical formula is: InPO4. The Raman spectrum shows main peaks at: 236.2cm-1(0.48), 408.0cm-1(0.41), 446.2cm-1(0.14), 517.8cm-1(1.0), 871.1cm-1(0.48), 914.1cm-1(0.69). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7566
236.2cm-1(0.48), 408.0cm-1(0.41), 446.2cm-1(0.14), 517.8cm-1(1.0), 871.1cm-1(0.48), 914.1cm-1(0.69)
4.83 4.83 6.82 90 90 112 O 0.746 0.254 0.560 O 0.254 0.746 0.060 O 0.254 0.746 0.440 O 0.746 0.254 0.940 O 0.294 0.227 0.750 O 0.706 0.773 0.250 O 0.227 0.294 0.250 O 0.773 0.706 0.750 P 0.352 0.648 0.250 P 0.648 0.352 0.750 In 0.000 0.000 0.500 In 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: CuRhO2. The Raman spectrum shows main peaks at: 484.4cm-1(1.0), 651.5cm-1(0.99). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-14116
484.4cm-1(1.0), 651.5cm-1(0.99)
5.92 5.92 5.92 30 30 30 O 0.108 0.108 0.108 O 0.892 0.892 0.892 Cu 0.000 0.000 0.000 Rh 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: Cs2SnAs2. The Raman spectrum shows main peaks at: 73.9cm-1(0.21), 183.7cm-1(1.0), 226.6cm-1(0.21). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8934
73.9cm-1(0.21), 183.7cm-1(1.0), 226.6cm-1(0.21)
8.98 8.98 8.98 129 70 134 As 0.400 0.825 0.224 As 0.600 0.175 0.776 As 0.100 0.325 0.425 As 0.900 0.675 0.575 Sn 0.250 0.750 0.500 Sn 0.750 0.250 0.500 Cs 0.146 0.837 0.982 Cs 0.854 0.163 0.018 Cs 0.354 0.337 0.691 Cs 0.646 0.663 0.309
Below is a description of a material.
The chemical formula is: Y2Cl3. The Raman spectrum shows main peaks at: 93.0cm-1(0.08), 126.4cm-1(0.23), 150.3cm-1(0.82), 183.7cm-1(0.32), 198.0cm-1(0.3), 226.6cm-1(1.0), 241.0cm-1(0.63), 260.1cm-1(0.2). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27678
93.0cm-1(0.08), 126.4cm-1(0.23), 150.3cm-1(0.82), 183.7cm-1(0.32), 198.0cm-1(0.3), 226.6cm-1(1.0), 241.0cm-1(0.63), 260.1cm-1(0.2)
7.75 7.75 10.07 117 117 28 Cl 0.953 0.953 0.265 Cl 0.047 0.047 0.735 Cl 0.770 0.770 0.881 Cl 0.230 0.230 0.119 Cl 0.342 0.342 0.493 Cl 0.658 0.658 0.507 Y 0.139 0.139 0.292 Y 0.861 0.861 0.708 Y 0.411 0.411 0.050 Y 0.589 0.589 0.950
Below is a description of a material.
The chemical formula is: XeF4. The Raman spectrum shows main peaks at: 135.9cm-1(0.04), 183.7cm-1(0.04), 470.1cm-1(0.42), 517.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23185
135.9cm-1(0.04), 183.7cm-1(0.04), 470.1cm-1(0.42), 517.8cm-1(1.0)
5.14 5.78 7.15 90 125 90 F 0.567 0.650 0.345 F 0.433 0.150 0.155 F 0.936 0.027 0.693 F 0.064 0.527 0.807 F 0.064 0.973 0.307 F 0.936 0.473 0.193 F 0.567 0.850 0.845 F 0.433 0.350 0.655 Xe -0.000 0.500 0.500 Xe 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: Cs2DyCl5. The Raman spectrum shows main peaks at: 54.8cm-1(0.55), 69.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-540695
54.8cm-1(0.55), 69.1cm-1(1.0)
9.43 7.38 15.11 90 90 90 Cs 0.970 0.250 0.209 Cs 0.030 0.750 0.791 Cs 0.470 0.250 0.291 Cs 0.530 0.750 0.709 Cs 0.831 0.750 0.415 Cs 0.169 0.250 0.585 Cs 0.331 0.750 0.085 Cs 0.669 0.250 0.915 Dy 0.817 0.750 0.065 Dy 0.183 0.250 0.935 Dy 0.317 0.750 0.435 Dy 0.683 0.250 0.565 Cl 0.000 0.000 0.000 Cl 0.000 0.500 0.000 C...
Below is a description of a material.
The chemical formula is: KAs4ClO6. The Raman spectrum shows main peaks at: 283.9cm-1(0.06), 527.4cm-1(0.19), 546.5cm-1(0.07), 665.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-556233
283.9cm-1(0.06), 527.4cm-1(0.19), 546.5cm-1(0.07), 665.8cm-1(1.0)
5.25 5.25 8.93 90 90 120 K 0.000 0.000 0.500 As 0.667 0.333 0.800 As 0.333 0.667 0.800 As 0.333 0.667 0.200 As 0.667 0.333 0.200 Cl 0.000 0.000 0.000 O 0.500 0.500 0.690 O 0.500 0.500 0.310 O 0.000 0.500 0.690 O 0.500 0.000 0.690 O 0.000 0.500 0.310 O 0.500 0.000 0.310
Below is a description of a material.
The chemical formula is: Ba2InClO3. The Raman spectrum shows main peaks at: 83.4cm-1(0.06), 150.3cm-1(0.06), 169.3cm-1(0.07), 207.5cm-1(0.03), 241.0cm-1(0.07), 379.4cm-1(0.11), 541.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-558243
83.4cm-1(0.06), 150.3cm-1(0.06), 169.3cm-1(0.07), 207.5cm-1(0.03), 241.0cm-1(0.07), 379.4cm-1(0.11), 541.7cm-1(1.0)
4.23 4.23 14.97 90 90 90 Ba 0.500 0.000 0.096 Ba 0.500 0.000 0.353 Ba 0.000 0.500 0.647 Ba 0.000 0.500 0.904 In 0.500 0.000 0.786 In 0.000 0.500 0.214 Cl 0.500 0.000 0.575 Cl 0.000 0.500 0.425 O 0.000 0.500 0.075 O 0.000 0.000 0.239 O 0.500 0.500 0.761 O 0.500 0.000 0.925 O 0.000 0.000 0.761 O 0.500 0.500 0.239
Below is a description of a material.
The chemical formula is: K2MgP2Se6. The Raman spectrum shows main peaks at: 102.5cm-1(0.07), 145.5cm-1(0.14), 169.3cm-1(0.13), 217.1cm-1(1.0), 436.7cm-1(0.22), 460.6cm-1(0.44). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-11643
102.5cm-1(0.07), 145.5cm-1(0.14), 169.3cm-1(0.13), 217.1cm-1(1.0), 436.7cm-1(0.22), 460.6cm-1(0.44)
6.50 12.80 8.75 90 123 90 Mg 0.000 0.000 0.500 Mg 0.000 0.500 0.000 P 0.653 0.526 0.141 P 0.347 0.474 0.859 P 0.653 0.974 0.641 P 0.347 0.026 0.359 K 0.350 0.799 0.065 K 0.650 0.299 0.435 K 0.650 0.201 0.935 K 0.350 0.701 0.565 Se 0.535 0.452 0.717 Se 0.465 0.952 0.784 Se 0.465 0.548 0.283 Se 0.535 0.048 0.217 Se 0.927...
Below is a description of a material.
The chemical formula is: LaOF. The Raman spectrum shows main peaks at: 102.5cm-1(0.04), 183.7cm-1(0.09), 255.3cm-1(0.05), 374.6cm-1(1.0), 393.7cm-1(0.32). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8111
102.5cm-1(0.04), 183.7cm-1(0.09), 255.3cm-1(0.05), 374.6cm-1(1.0), 393.7cm-1(0.32)
7.07 7.07 7.07 32 32 32 O 0.377 0.377 0.377 O 0.623 0.623 0.623 F 0.871 0.871 0.871 F 0.129 0.129 0.129 La 0.258 0.258 0.258 La 0.742 0.742 0.742
Below is a description of a material.
The chemical formula is: K2Hg3Ge2S8. The Raman spectrum shows main peaks at: 73.9cm-1(0.07), 93.0cm-1(0.07), 140.7cm-1(0.16), 193.2cm-1(0.12), 279.1cm-1(0.84), 312.6cm-1(1.0), 346.0cm-1(0.4), 369.8cm-1(0.32), 398.5cm-1(0.33). Generate atomic structure description with lattice lengths, angles, coordinates and atom types...
mp-11131
73.9cm-1(0.07), 93.0cm-1(0.07), 140.7cm-1(0.16), 193.2cm-1(0.12), 279.1cm-1(0.84), 312.6cm-1(1.0), 346.0cm-1(0.4), 369.8cm-1(0.32), 398.5cm-1(0.33)
6.38 6.38 9.69 93 93 81 S 0.753 0.723 0.577 S 0.277 0.247 0.423 S 0.767 0.160 0.244 S 0.840 0.233 0.756 S 0.239 0.604 0.758 S 0.768 0.734 0.959 S 0.266 0.232 0.041 S 0.396 0.761 0.242 K 0.372 0.065 0.732 K 0.935 0.628 0.268 Ge 0.429 0.104 0.229 Ge 0.896 0.571 0.771 Hg 0.519 0.481 0.500 Hg 0.843 0.157 0.000 Hg 0.364 0.6...
Below is a description of a material.
The chemical formula is: KGaI4. The Raman spectrum shows main peaks at: 73.9cm-1(0.19), 135.9cm-1(1.0), 221.9cm-1(0.08). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29402
73.9cm-1(0.19), 135.9cm-1(1.0), 221.9cm-1(0.08)
8.30 7.73 16.01 90 93 90 K 0.742 0.511 0.639 K 0.258 0.011 0.861 K 0.258 0.489 0.361 K 0.742 0.989 0.139 Ga 0.755 0.630 0.360 Ga 0.245 0.130 0.140 Ga 0.245 0.370 0.640 Ga 0.755 0.870 0.860 I 0.859 0.161 0.918 I 0.141 0.661 0.582 I 0.141 0.839 0.082 I 0.859 0.339 0.418 I 0.591 0.578 0.221 I 0.409 0.078 0.279 I 0.409 0.4...
Below is a description of a material.
The chemical formula is: BaO2. The Raman spectrum shows main peaks at: 918.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-1105
918.8cm-1(1.0)
4.34 4.34 4.34 128 128 76 O 0.391 0.391 0.000 O 0.609 0.609 1.000 Ba 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: SrMg2Sb2. The Raman spectrum shows main peaks at: 73.9cm-1(0.24), 116.8cm-1(0.48), 212.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9566
73.9cm-1(0.24), 116.8cm-1(0.48), 212.3cm-1(1.0)
4.70 4.70 7.75 90 90 120 Mg 0.667 0.333 0.372 Mg 0.333 0.667 0.628 Sr 0.000 0.000 0.000 Sb 0.333 0.667 0.254 Sb 0.667 0.333 0.746
Below is a description of a material.
The chemical formula is: Dy3Sb4Au3. The Raman spectrum shows main peaks at: 97.7cm-1(0.41), 121.6cm-1(0.31), 150.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-984350
97.7cm-1(0.41), 121.6cm-1(0.31), 150.3cm-1(1.0)
8.46 8.46 8.46 109 109 109 Dy 0.125 0.750 0.875 Dy 0.375 0.250 0.625 Dy 0.875 0.125 0.750 Dy 0.250 0.625 0.375 Dy 0.625 0.375 0.250 Dy 0.750 0.875 0.125 Sb 0.322 0.500 0.000 Sb 0.178 0.178 0.178 Sb 0.500 0.000 0.322 Sb 0.000 0.322 0.500 Sb 0.822 0.500 0.000 Sb 0.678 0.678 0.678 Sb 0.000 0.822 0.500 Sb 0.500 0.000 0.822...
Below is a description of a material.
The chemical formula is: CsClO3. The Raman spectrum shows main peaks at: 126.4cm-1(0.03), 455.8cm-1(0.07), 584.7cm-1(0.05), 899.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-760386
126.4cm-1(0.03), 455.8cm-1(0.07), 584.7cm-1(0.05), 899.7cm-1(1.0)
4.59 4.59 4.59 87 87 87 Cs 0.954 0.954 0.954 Cl 0.491 0.491 0.491 O 0.433 0.812 0.433 O 0.812 0.433 0.433 O 0.433 0.433 0.812
Below is a description of a material.
The chemical formula is: KO. The Raman spectrum shows main peaks at: 269.6cm-1(0.03), 852.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-2672
269.6cm-1(0.03), 852.0cm-1(1.0)
4.87 4.87 6.51 90 90 91 O 0.414 0.586 0.569 O 0.086 0.914 0.069 O 0.586 0.414 0.431 O 0.914 0.086 0.931 K 0.589 0.911 0.250 K 0.911 0.589 0.750 K 0.411 0.089 0.750 K 0.089 0.411 0.250
Below is a description of a material.
The chemical formula is: LiNbZnO4. The Raman spectrum shows main peaks at: 178.9cm-1(0.03), 274.4cm-1(0.09), 374.6cm-1(0.05), 408.0cm-1(0.16), 436.7cm-1(0.1), 489.2cm-1(0.09), 570.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6146
178.9cm-1(0.03), 274.4cm-1(0.09), 374.6cm-1(0.05), 408.0cm-1(0.16), 436.7cm-1(0.1), 489.2cm-1(0.09), 570.4cm-1(1.0)
6.09 6.09 8.38 90 90 90 Li 0.000 0.216 0.500 Li 0.784 0.000 0.750 Li 0.216 0.000 0.250 Li 0.000 0.784 0.000 O 0.261 0.986 0.998 O 0.014 0.261 0.248 O 0.986 0.739 0.748 O 0.261 0.014 0.502 O 0.739 0.986 0.002 O 0.739 0.014 0.498 O 0.986 0.261 0.752 O 0.014 0.739 0.252 O 0.265 0.519 0.014 O 0.481 0.265 0.264 O 0.519 0.73...
Below is a description of a material.
The chemical formula is: CaAl2SiH4O8. The Raman spectrum shows main peaks at: 446.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-643941
446.2cm-1(1.0)
12.10 12.10 12.10 156 156 33 Ca 0.500 0.500 0.000 Ca 0.250 0.750 0.500 Al 0.659 0.659 0.000 Al 0.409 0.909 0.500 Al 0.091 0.591 0.500 Al 0.341 0.341 0.000 Si 0.000 0.000 0.000 Si 0.750 0.250 0.500 H 0.971 0.272 0.923 H 0.349 0.047 0.077 H 0.797 0.221 0.198 H 0.022 0.599 0.802 H 0.779 0.978 0.577 H 0.401 0.203 0.423 H 0...
Below is a description of a material.
The chemical formula is: TbCl3. The Raman spectrum shows main peaks at: 183.7cm-1(0.09), 207.5cm-1(0.16), 250.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23293
183.7cm-1(0.09), 207.5cm-1(0.16), 250.5cm-1(1.0)
6.49 6.49 8.38 90 90 146 Cl 0.847 0.153 0.067 Cl 0.153 0.847 0.933 Cl 0.408 0.592 0.750 Cl 0.592 0.408 0.250 Cl 0.847 0.153 0.433 Cl 0.153 0.847 0.567 Tb 0.241 0.759 0.250 Tb 0.759 0.241 0.750
Below is a description of a material.
The chemical formula is: KHF2. The Raman spectrum shows main peaks at: 102.5cm-1(0.03), 145.5cm-1(0.19), 622.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23846
102.5cm-1(0.03), 145.5cm-1(0.19), 622.9cm-1(1.0)
5.26 5.26 5.26 114 114 99 H 0.000 0.500 0.500 H 0.500 0.000 0.500 F 0.143 0.643 0.787 F 0.357 0.143 0.500 F 0.857 0.357 0.213 F 0.643 0.857 0.500 K 0.250 0.250 0.000 K 0.750 0.750 0.000
Below is a description of a material.
The chemical formula is: HfFeCl6. The Raman spectrum shows main peaks at: 54.8cm-1(0.51), 164.6cm-1(0.13), 231.4cm-1(0.53), 283.9cm-1(0.41), 307.8cm-1(1.0), 326.9cm-1(0.56). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28220
54.8cm-1(0.51), 164.6cm-1(0.13), 231.4cm-1(0.53), 283.9cm-1(0.41), 307.8cm-1(1.0), 326.9cm-1(0.56)
5.84 5.84 12.48 90 90 120 Cl 0.688 0.688 0.860 Cl 0.000 0.312 0.860 Cl 0.312 1.000 0.860 Cl 0.000 0.688 0.640 Cl 0.312 0.000 0.360 Cl 0.688 0.688 0.360 Cl 1.000 0.312 0.360 Cl 0.688 0.000 0.140 Cl 1.000 0.688 0.140 Cl 0.312 0.312 0.140 Cl 0.688 1.000 0.640 Cl 0.312 0.312 0.640 Fe 0.000 0.000 0.750 Fe 0.000 0.000 0.250 ...
Below is a description of a material.
The chemical formula is: CCl2F2. The Raman spectrum shows main peaks at: 250.5cm-1(0.12), 303.0cm-1(0.09), 422.4cm-1(0.32), 436.7cm-1(0.49), 642.0cm-1(1.0), 832.9cm-1(0.09). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22966
250.5cm-1(0.12), 303.0cm-1(0.09), 422.4cm-1(0.32), 436.7cm-1(0.49), 642.0cm-1(1.0), 832.9cm-1(0.09)
8.24 5.83 9.36 60 38 81 C 0.003 0.003 0.997 C 0.253 0.253 0.247 F 0.876 0.831 0.253 F 0.831 0.876 0.041 F 0.209 0.997 0.419 F 0.997 0.209 0.374 Cl 0.020 0.351 0.907 Cl 0.351 0.020 0.722 Cl 0.528 0.343 0.899 Cl 0.343 0.528 0.230
Below is a description of a material.
The chemical formula is: Li5NCl2. The Raman spectrum shows main peaks at: 231.4cm-1(0.15), 269.6cm-1(0.21), 565.6cm-1(1.0), 594.2cm-1(0.24). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29151
231.4cm-1(0.15), 269.6cm-1(0.21), 565.6cm-1(1.0), 594.2cm-1(0.24)
9.67 9.67 9.67 21 21 21 Li 0.500 0.500 0.500 Li 0.067 0.067 0.067 Li 0.933 0.933 0.933 Li 0.325 0.325 0.325 Li 0.675 0.675 0.675 N 0.000 0.000 0.000 Cl 0.782 0.782 0.782 Cl 0.218 0.218 0.218
Below is a description of a material.
The chemical formula is: HN. The Raman spectrum shows main peaks at: 207.5cm-1(0.04), 536.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23922
207.5cm-1(0.04), 536.9cm-1(1.0)
8.87 3.77 8.42 90 90 90 H 0.662 0.393 0.206 H 0.838 0.393 0.294 H 0.838 0.607 0.706 H 0.662 0.607 0.794 H 0.338 0.607 0.794 H 0.162 0.607 0.706 H 0.162 0.393 0.294 H 0.338 0.393 0.206 H 0.709 0.715 0.342 H 0.791 0.715 0.158 H 0.791 0.285 0.842 H 0.709 0.285 0.658 H 0.291 0.285 0.658 H 0.209 0.285 0.842 H 0.209 0.715 0....
Below is a description of a material.
The chemical formula is: Sr2CuBrO2. The Raman spectrum shows main peaks at: 145.5cm-1(0.02), 322.1cm-1(1.0), 618.1cm-1(0.1). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-552537
145.5cm-1(0.02), 322.1cm-1(1.0), 618.1cm-1(0.1)
9.65 9.65 9.65 24 24 24 Sr 0.747 0.747 0.747 Sr 0.253 0.253 0.253 O 0.564 0.564 0.564 O 0.436 0.436 0.436 Br 0.000 0.000 0.000 Cu 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: DyTaO4. The Raman spectrum shows main peaks at: 226.6cm-1(0.07), 274.4cm-1(0.08), 346.0cm-1(0.03), 408.0cm-1(0.15), 494.0cm-1(0.12), 651.5cm-1(0.15), 694.5cm-1(0.04), 804.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7703
226.6cm-1(0.07), 274.4cm-1(0.08), 346.0cm-1(0.03), 408.0cm-1(0.15), 494.0cm-1(0.12), 651.5cm-1(0.15), 694.5cm-1(0.04), 804.3cm-1(1.0)
5.10 5.41 5.29 90 96 90 O 0.734 0.440 0.010 O 0.266 0.440 0.490 O 0.266 0.560 0.990 O 0.734 0.560 0.510 O 0.250 0.921 0.599 O 0.750 0.921 0.901 O 0.750 0.079 0.401 O 0.250 0.079 0.099 Dy 1.000 0.235 0.750 Dy 1.000 0.765 0.250 Ta 0.500 0.305 0.250 Ta 0.500 0.695 0.750
Below is a description of a material.
The chemical formula is: TlPF6. The Raman spectrum shows main peaks at: 69.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-540850
69.1cm-1(1.0)
7.82 7.82 7.82 90 90 90 P 0.000 0.000 0.000 P 0.500 0.000 0.500 P 0.500 0.500 0.000 P 0.000 0.500 0.500 Tl 0.500 0.500 0.500 Tl 0.000 0.500 0.000 Tl 0.000 0.000 0.500 Tl 0.500 0.000 0.000 F 0.131 0.146 0.931 F 0.931 0.131 0.146 F 0.146 0.931 0.131 F 0.354 0.069 0.631 F 0.431 0.369 0.854 F 0.854 0.431 0.369 F 0.569 0.86...
Below is a description of a material.
The chemical formula is: RbPb2Br5. The Raman spectrum shows main peaks at: 83.4cm-1(0.25), 131.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23043
83.4cm-1(0.25), 131.2cm-1(1.0)
9.37 9.37 9.37 127 127 77 Br 0.481 0.981 0.193 Br 0.213 0.713 0.193 Br 0.000 0.000 0.000 Br 0.500 0.500 0.000 Br 0.519 0.019 0.807 Br 0.713 0.519 0.500 Br 0.019 0.213 0.500 Br 0.287 0.481 0.500 Br 0.787 0.287 0.807 Br 0.981 0.787 0.500 Rb 0.750 0.750 0.000 Rb 0.250 0.250 0.000 Pb 0.338 0.162 0.500 Pb 0.162 0.662 0.823 ...
Below is a description of a material.
The chemical formula is: BaTeS3. The Raman spectrum shows main peaks at: 174.1cm-1(0.15), 303.0cm-1(0.13), 346.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27499
174.1cm-1(0.15), 303.0cm-1(0.13), 346.0cm-1(1.0)
7.15 6.87 11.04 90 90 90 S 0.134 0.486 0.157 S 0.866 0.986 0.843 S 0.634 0.014 0.343 S 0.366 0.514 0.657 S 0.866 0.514 0.843 S 0.134 0.014 0.157 S 0.366 0.986 0.657 S 0.634 0.486 0.343 S 0.639 0.750 0.060 S 0.361 0.250 0.940 S 0.139 0.750 0.440 S 0.861 0.250 0.560 Te 0.031 0.250 0.747 Te 0.969 0.750 0.253 Te 0.531 0.25...
Below is a description of a material.
The chemical formula is: Sm2SO2. The Raman spectrum shows main peaks at: 107.3cm-1(0.11), 198.0cm-1(0.12), 422.4cm-1(1.0), 436.7cm-1(0.71). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5598
107.3cm-1(0.11), 198.0cm-1(0.12), 422.4cm-1(1.0), 436.7cm-1(0.71)
3.87 3.87 6.67 90 90 120 O 0.333 0.667 0.370 O 0.667 0.333 0.630 S 0.000 0.000 0.000 Sm 0.333 0.667 0.719 Sm 0.667 0.333 0.281
Below is a description of a material.
The chemical formula is: Ba5SiBr6O4. 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-553884
97.7cm-1(1.0)
9.00 9.00 12.02 97 97 114 Ba 0.572 0.326 0.016 Ba 0.792 0.208 0.750 Ba 0.916 0.764 0.865 Ba 0.084 0.236 0.135 Ba 0.326 0.572 0.516 Ba 0.236 0.084 0.635 Ba 0.208 0.792 0.250 Ba 0.428 0.674 0.984 Ba 0.764 0.916 0.365 Ba 0.674 0.428 0.484 Si 0.576 0.424 0.750 Si 0.424 0.576 0.250 Br 0.757 0.243 0.250 Br 0.718 0.017 0.951 ...
Below is a description of a material.
The chemical formula is: Rb2S3. The Raman spectrum shows main peaks at: 226.6cm-1(0.09), 436.7cm-1(0.52), 455.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7446
226.6cm-1(0.09), 436.7cm-1(0.52), 455.8cm-1(1.0)
6.43 6.43 7.63 90 90 109 S 0.065 0.388 0.346 S 0.935 0.612 0.846 S 0.612 0.935 0.346 S 0.388 0.065 0.846 S 0.203 0.797 0.999 S 0.797 0.203 0.499 Rb 0.578 0.422 0.190 Rb 0.422 0.578 0.690 Rb 0.104 0.896 0.461 Rb 0.896 0.104 0.961
Below is a description of a material.
The chemical formula is: CsAgPSe3. The Raman spectrum shows main peaks at: 93.0cm-1(0.06), 135.9cm-1(0.21), 169.3cm-1(0.29), 188.4cm-1(0.31), 202.8cm-1(1.0), 427.1cm-1(0.36). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-865980
93.0cm-1(0.06), 135.9cm-1(0.21), 169.3cm-1(0.29), 188.4cm-1(0.31), 202.8cm-1(1.0), 427.1cm-1(0.36)
6.76 12.23 10.27 90 125 90 Cs 0.733 0.833 0.488 Cs 0.267 0.333 0.012 Cs 0.267 0.167 0.512 Cs 0.733 0.667 0.988 Ag 0.313 0.941 0.861 Ag 0.687 0.441 0.639 Ag 0.687 0.059 0.139 Ag 0.313 0.559 0.361 P 0.156 0.542 0.615 P 0.844 0.042 0.885 P 0.844 0.458 0.385 P 0.156 0.958 0.115 Se 0.259 0.685 0.538 Se 0.741 0.185 0.962 Se ...
Below is a description of a material.
The chemical formula is: SiC. The Raman spectrum shows main peaks at: 775.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-11713
775.6cm-1(1.0)
12.72 12.72 12.72 13 13 13 C 0.867 0.867 0.867 C 0.600 0.600 0.600 C 0.400 0.400 0.400 C 0.133 0.133 0.133 C 0.000 0.000 0.000 Si 0.917 0.917 0.917 Si 0.650 0.650 0.650 Si 0.450 0.450 0.450 Si 0.183 0.183 0.183 Si 0.050 0.050 0.050
Below is a description of a material.
The chemical formula is: AlF3. The Raman spectrum shows main peaks at: 97.7cm-1(0.04), 159.8cm-1(1.0), 474.9cm-1(0.03). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-468
97.7cm-1(0.04), 159.8cm-1(1.0), 474.9cm-1(0.03)
5.05 5.05 5.05 58 58 58 F 0.173 0.750 0.327 F 0.327 0.173 0.750 F 0.250 0.673 0.827 F 0.673 0.827 0.250 F 0.827 0.250 0.673 F 0.750 0.327 0.173 Al 0.500 0.500 0.500 Al 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: SrHBr. The Raman spectrum shows main peaks at: 102.5cm-1(0.03), 842.5cm-1(1.0), 856.8cm-1(0.95). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-24423
102.5cm-1(0.03), 842.5cm-1(1.0), 856.8cm-1(0.95)
4.18 4.18 7.13 90 90 90 H 0.500 0.500 0.000 H 0.000 0.000 0.000 Br 0.000 0.500 0.652 Br 0.500 0.000 0.348 Sr 0.500 0.000 0.812 Sr 0.000 0.500 0.188
Below is a description of a material.
The chemical formula is: LaAuO3. The Raman spectrum shows main peaks at: 317.3cm-1(0.12), 355.5cm-1(0.15), 474.9cm-1(0.15), 589.4cm-1(0.13), 603.8cm-1(0.09), 651.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28853
317.3cm-1(0.12), 355.5cm-1(0.15), 474.9cm-1(0.15), 589.4cm-1(0.13), 603.8cm-1(0.09), 651.5cm-1(1.0)
4.01 13.01 5.67 90 90 90 O 0.675 0.250 0.500 O 0.325 0.750 0.000 O 0.325 0.750 0.500 O 0.675 0.250 0.000 O 0.243 0.079 0.495 O 0.243 0.421 0.505 O 0.757 0.921 0.995 O 0.757 0.579 0.005 O 0.243 0.421 0.995 O 0.243 0.079 0.005 O 0.757 0.579 0.495 O 0.757 0.921 0.505 La 0.764 0.081 0.750 La 0.764 0.419 0.250 La 0.236 0.91...
Below is a description of a material.
The chemical formula is: K4UP2O10. The Raman spectrum shows main peaks at: 140.7cm-1(1.0), 150.3cm-1(0.87). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-559639
140.7cm-1(1.0), 150.3cm-1(0.87)
6.89 6.89 11.96 90 90 90 K 0.000 0.253 0.672 K 0.500 0.247 0.828 K 0.000 0.747 0.672 K 0.253 0.000 0.328 K 0.500 0.753 0.828 K 0.747 0.000 0.328 K 0.247 0.500 0.172 K 0.753 0.500 0.172 U 0.000 0.000 0.000 U 0.500 0.500 0.500 P 0.000 0.500 0.419 P 0.500 0.000 0.581 P 0.500 0.000 0.081 P 0.000 0.500 0.919 O 0.815 0.500 0...
Below is a description of a material.
The chemical formula is: Cd2PCl2. The Raman spectrum shows main peaks at: 83.4cm-1(0.1), 116.8cm-1(0.26), 135.9cm-1(0.12), 169.3cm-1(0.17), 207.5cm-1(0.15), 245.7cm-1(0.38), 336.4cm-1(0.24), 355.5cm-1(0.38), 470.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-31276
83.4cm-1(0.1), 116.8cm-1(0.26), 135.9cm-1(0.12), 169.3cm-1(0.17), 207.5cm-1(0.15), 245.7cm-1(0.38), 336.4cm-1(0.24), 355.5cm-1(0.38), 470.1cm-1(1.0)
7.70 8.89 7.92 90 119 90 P 0.067 0.109 0.058 P 0.933 0.891 0.942 P 0.067 0.391 0.558 P 0.933 0.609 0.442 Cl 0.758 0.967 0.305 Cl 0.758 0.533 0.805 Cl 0.242 0.467 0.195 Cl 0.242 0.033 0.695 Cl 0.419 0.803 0.420 Cl 0.581 0.303 0.080 Cl 0.581 0.197 0.580 Cl 0.419 0.697 0.920 Cd 0.567 0.581 0.270 Cd 0.433 0.081 0.230 Cd 0....
Below is a description of a material.
The chemical formula is: ZnS. The Raman spectrum shows main peaks at: 279.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-10695
279.1cm-1(1.0)
3.79 3.79 3.79 60 60 60 S 0.250 0.250 0.250 Zn 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: TlGeI3. The Raman spectrum shows main peaks at: 54.8cm-1(0.49), 78.6cm-1(0.49), 97.7cm-1(0.77), 131.2cm-1(1.0), 159.8cm-1(0.26). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29288
54.8cm-1(0.49), 78.6cm-1(0.49), 97.7cm-1(0.77), 131.2cm-1(1.0), 159.8cm-1(0.26)
9.95 4.33 16.11 90 90 90 Ge 0.163 0.750 0.557 Ge 0.837 0.250 0.443 Ge 0.663 0.750 0.943 Ge 0.337 0.250 0.057 I 0.478 0.250 0.887 I 0.522 0.750 0.113 I 0.978 0.250 0.613 I 0.022 0.750 0.387 I 0.339 0.250 0.492 I 0.661 0.750 0.508 I 0.839 0.250 0.008 I 0.161 0.750 0.992 I 0.205 0.250 0.215 I 0.795 0.750 0.785 I 0.705 0.2...
Below is a description of a material.
The chemical formula is: Ca2ZrSi4O12. The Raman spectrum shows main peaks at: 78.6cm-1(0.06), 131.2cm-1(0.07), 178.9cm-1(0.18), 198.0cm-1(0.16), 241.0cm-1(0.32), 269.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-560339
78.6cm-1(0.06), 131.2cm-1(0.07), 178.9cm-1(0.18), 198.0cm-1(0.16), 241.0cm-1(0.32), 269.6cm-1(1.0)
5.33 13.69 7.42 90 109 90 Ca 0.000 0.000 0.500 Ca 0.835 0.750 0.187 Ca 0.165 0.250 0.813 Ca 0.000 0.500 0.500 Zr 0.000 0.500 0.000 Zr 0.000 0.000 0.000 Si 0.566 0.360 0.616 Si 0.565 0.138 0.179 Si 0.566 0.140 0.616 Si 0.435 0.862 0.821 Si 0.434 0.860 0.384 Si 0.565 0.362 0.179 Si 0.435 0.638 0.821 Si 0.434 0.640 0.384 ...
Below is a description of a material.
The chemical formula is: SrI2. The Raman spectrum shows main peaks at: 64.3cm-1(0.5), 107.3cm-1(1.0), 121.6cm-1(0.78). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23181
64.3cm-1(0.5), 107.3cm-1(1.0), 121.6cm-1(0.78)
7.83 15.09 8.19 90 90 90 Sr 0.224 0.109 0.552 Sr 0.724 0.391 0.448 Sr 0.276 0.891 0.052 Sr 0.776 0.609 0.948 Sr 0.776 0.891 0.448 Sr 0.276 0.609 0.552 Sr 0.724 0.109 0.948 Sr 0.224 0.391 0.052 I 0.336 0.200 0.897 I 0.836 0.300 0.103 I 0.164 0.800 0.397 I 0.664 0.700 0.603 I 0.664 0.800 0.103 I 0.164 0.700 0.897 I 0.836...
Below is a description of a material.
The chemical formula is: Ho2Sn2O7. The Raman spectrum shows main peaks at: 307.8cm-1(0.17), 403.3cm-1(0.08), 479.6cm-1(1.0), 727.9cm-1(0.04). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3884
307.8cm-1(0.17), 403.3cm-1(0.08), 479.6cm-1(1.0), 727.9cm-1(0.04)
7.32 7.32 7.32 60 60 60 O 0.000 0.000 0.000 O 0.250 0.250 0.250 O 0.716 0.284 0.716 O 0.966 0.534 0.966 O 0.716 0.284 0.284 O 0.284 0.284 0.716 O 0.716 0.716 0.284 O 0.284 0.716 0.716 O 0.284 0.716 0.284 O 0.534 0.534 0.966 O 0.966 0.966 0.534 O 0.534 0.966 0.534 O 0.966 0.534 0.534 O 0.534 0.966 0.966 Sn 0.625 0.625 0...
Below is a description of a material.
The chemical formula is: Rb6Cl4O. The Raman spectrum shows main peaks at: 83.4cm-1(0.19), 126.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29468
83.4cm-1(0.19), 126.4cm-1(1.0)
8.99 8.99 8.99 89 89 89 O 0.500 0.500 0.500 O -0.000 1.000 0.000 Cl 0.750 0.750 0.750 Cl 0.250 0.250 0.250 Cl 0.373 0.750 0.127 Cl 0.750 0.127 0.373 Cl 0.127 0.373 0.750 Cl 0.627 0.250 0.873 Cl 0.250 0.873 0.627 Cl 0.873 0.627 0.250 Rb 0.931 0.057 0.714 Rb 0.714 0.931 0.057 Rb 0.057 0.714 0.931 Rb 0.443 0.569 0.786 Rb ...
Below is a description of a material.
The chemical formula is: KSrCO3F. The Raman spectrum shows main peaks at: 107.3cm-1(1.0), 193.2cm-1(0.24), 680.2cm-1(0.84). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-865427
107.3cm-1(1.0), 193.2cm-1(0.24), 680.2cm-1(0.84)
5.24 5.24 4.71 90 90 120 K 0.667 0.333 0.000 Sr 0.333 0.667 0.500 C 0.000 0.000 0.500 O 0.857 0.714 0.500 O 0.857 0.143 0.500 O 0.286 0.143 0.500 F 0.333 0.667 0.000
Below is a description of a material.
The chemical formula is: LiN3. The Raman spectrum shows main peaks at: 116.8cm-1(0.65), 183.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-2659
116.8cm-1(0.65), 183.7cm-1(1.0)
3.20 3.20 4.82 102 102 61 Li 0.000 0.000 0.000 N 0.383 0.383 0.259 N 0.617 0.617 0.741 N 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: Rb3BS3. The Raman spectrum shows main peaks at: 59.5cm-1(0.4), 88.2cm-1(0.93), 102.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29977
59.5cm-1(0.4), 88.2cm-1(0.93), 102.5cm-1(1.0)
10.37 6.35 13.03 90 104 90 Rb 0.595 0.935 0.696 Rb 0.405 0.435 0.804 Rb 0.405 0.065 0.304 Rb 0.595 0.565 0.196 Rb 0.972 0.788 0.641 Rb 0.028 0.288 0.859 Rb 0.028 0.212 0.359 Rb 0.972 0.712 0.141 Rb 0.752 0.141 0.008 Rb 0.248 0.641 0.492 Rb 0.248 0.859 0.992 Rb 0.752 0.359 0.508 S 0.669 0.644 0.970 S 0.331 0.144 0.530 S...
Below is a description of a material.
The chemical formula is: Na2GeF6. The Raman spectrum shows main peaks at: 241.0cm-1(0.06), 346.0cm-1(1.0), 379.4cm-1(0.38). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17297
241.0cm-1(0.06), 346.0cm-1(1.0), 379.4cm-1(0.38)
9.10 9.10 5.12 90 90 120 F 0.811 0.914 0.298 F 0.103 0.189 0.298 F 0.086 0.897 0.298 F 0.189 0.103 0.702 F 0.897 0.086 0.702 F 0.914 0.811 0.702 F 0.593 0.447 0.792 F 0.854 0.407 0.792 F 0.553 0.146 0.792 F 0.776 0.522 0.199 F 0.746 0.224 0.199 F 0.478 0.254 0.199 F 0.224 0.746 0.801 F 0.254 0.478 0.801 F 0.522 0.776 0...
Below is a description of a material.
The chemical formula is: CdBiSe2Br. The Raman spectrum shows main peaks at: 131.2cm-1(0.24), 178.9cm-1(1.0), 198.0cm-1(0.35). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-570590
131.2cm-1(0.24), 178.9cm-1(1.0), 198.0cm-1(0.35)
9.88 4.11 13.06 90 90 90 Cd 0.507 0.750 0.738 Cd 0.007 0.750 0.762 Cd 0.493 0.250 0.262 Cd 0.993 0.250 0.238 Bi 0.304 0.750 0.023 Bi 0.196 0.250 0.523 Bi 0.804 0.750 0.477 Bi 0.696 0.250 0.977 Se 0.750 0.250 0.331 Se 0.250 0.250 0.169 Se 0.250 0.750 0.669 Se 0.055 0.750 0.387 Se 0.750 0.750 0.831 Se 0.445 0.250 0.887 S...
Below is a description of a material.
The chemical formula is: UCdO4. The Raman spectrum shows main peaks at: 255.3cm-1(0.24), 288.7cm-1(0.05), 498.7cm-1(0.43), 713.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-545598
255.3cm-1(0.24), 288.7cm-1(0.05), 498.7cm-1(0.43), 713.6cm-1(1.0)
4.94 4.94 3.50 90 90 91 O 0.285 0.285 0.000 O 0.178 0.822 0.500 O 0.715 0.715 0.000 O 0.822 0.178 0.500 U 0.000 0.000 0.000 Cd 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: Ba3Lu4O9. The Raman spectrum shows main peaks at: 116.8cm-1(0.19), 135.9cm-1(0.18), 150.3cm-1(0.2), 174.1cm-1(0.35), 221.9cm-1(0.57), 241.0cm-1(0.15), 283.9cm-1(0.19), 331.7cm-1(0.19), 355.5cm-1(0.73), 412.8cm-1(0.07), 498.7cm-1(0.81), 527.4cm-1(0.13), 613.3cm-1(1.0). Generate atomic structure ...
mp-542832
116.8cm-1(0.19), 135.9cm-1(0.18), 150.3cm-1(0.2), 174.1cm-1(0.35), 221.9cm-1(0.57), 241.0cm-1(0.15), 283.9cm-1(0.19), 331.7cm-1(0.19), 355.5cm-1(0.73), 412.8cm-1(0.07), 498.7cm-1(0.81), 527.4cm-1(0.13), 613.3cm-1(1.0)
8.90 8.90 8.90 39 39 39 Ba 0.999 0.999 0.999 Ba 0.160 0.160 0.160 Ba 0.581 0.581 0.581 Lu 0.422 0.422 0.422 Lu 0.861 0.861 0.861 Lu 0.737 0.737 0.737 Lu 0.298 0.298 0.298 O 0.112 0.047 0.580 O 0.580 0.112 0.047 O 0.047 0.580 0.112 O 0.119 0.698 0.586 O 0.586 0.119 0.698 O 0.698 0.586 0.119 O 0.038 0.458 0.575 O 0.575 0...
Below is a description of a material.
The chemical formula is: Na2SiF6. The Raman spectrum shows main peaks at: 269.6cm-1(0.06), 384.2cm-1(0.09), 446.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3775
269.6cm-1(0.06), 384.2cm-1(0.09), 446.2cm-1(1.0)
8.91 8.91 5.05 90 90 120 F 0.740 0.226 0.688 F 0.774 0.514 0.688 F 0.486 0.260 0.688 F 0.514 0.774 0.312 F 0.260 0.486 0.312 F 0.226 0.740 0.312 F 0.596 0.443 0.299 F 0.557 0.154 0.299 F 0.846 0.404 0.299 F 0.085 0.904 0.807 F 0.096 0.181 0.807 F 0.819 0.915 0.807 F 0.181 0.096 0.193 F 0.915 0.819 0.193 F 0.904 0.085 0...
Below is a description of a material.
The chemical formula is: CaH4SO6. The Raman spectrum shows main peaks at: 398.5cm-1(0.05), 465.3cm-1(0.06), 579.9cm-1(0.03), 646.7cm-1(0.03), 957.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23690
398.5cm-1(0.05), 465.3cm-1(0.06), 579.9cm-1(0.03), 646.7cm-1(0.03), 957.0cm-1(1.0)
8.09 8.09 5.63 99 99 134 H 0.745 0.749 0.588 H 0.251 0.255 0.912 H 0.255 0.251 0.412 H 0.749 0.745 0.088 H 0.330 0.154 0.237 H 0.846 0.670 0.263 H 0.670 0.846 0.763 H 0.154 0.330 0.737 O 0.682 0.912 0.079 O 0.141 0.686 0.908 O 0.859 0.314 0.092 O 0.686 0.141 0.408 O 0.781 0.646 0.080 O 0.354 0.219 0.420 O 0.219 0.354 0...
Below is a description of a material.
The chemical formula is: Pb3I2Cl4O6. The Raman spectrum shows main peaks at: 140.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-974035
140.7cm-1(1.0)
8.49 8.49 11.88 115 115 51 Pb 0.177 0.823 0.750 Pb 0.823 0.177 0.250 Pb 0.665 0.942 0.824 Pb 0.058 0.335 0.676 Pb 0.335 0.058 0.176 Pb 0.942 0.665 0.324 I 0.760 0.343 0.968 I 0.657 0.240 0.532 I 0.240 0.657 0.032 I 0.343 0.760 0.468 Cl 0.432 0.326 0.729 Cl 0.674 0.568 0.771 Cl 0.568 0.674 0.271 Cl 0.326 0.432 0.229 Cl ...
Below is a description of a material.
The chemical formula is: PbF2. The Raman spectrum shows main peaks at: 250.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-315
250.5cm-1(1.0)
4.17 4.17 4.17 60 60 60 F 0.750 0.750 0.750 F 0.250 0.250 0.250 Pb 0.000 0.000 0.000
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-571519
107.3cm-1(1.0)
4.22 4.22 47.97 90 90 120 Cd 0.000 0.000 0.036 Cd 0.667 0.333 0.607 Cd 0.667 0.333 0.893 Cd 0.667 0.333 0.750 Cd 0.667 0.333 0.179 Cd 0.667 0.333 0.464 Cd 0.667 0.333 0.321 I 0.333 0.667 0.143 I 0.000 0.000 0.214 I 0.000 0.000 0.357 I 0.667 0.333 0.071 I 0.000 0.000 0.928 I 0.333 0.667 0.429 I 0.000 0.000 0.643 I 0.333...
Below is a description of a material.
The chemical formula is: BaGe2P2. The Raman spectrum shows main peaks at: 188.4cm-1(0.13), 207.5cm-1(0.09), 264.8cm-1(0.09), 336.4cm-1(1.0), 355.5cm-1(0.24). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27809
188.4cm-1(0.13), 207.5cm-1(0.09), 264.8cm-1(0.09), 336.4cm-1(1.0), 355.5cm-1(0.24)
7.60 7.60 8.47 90 90 90 P 0.247 0.232 0.757 P 0.753 0.768 0.757 P 0.232 0.753 0.257 P 0.768 0.247 0.257 P 0.753 0.232 0.757 P 0.232 0.247 0.257 P 0.768 0.753 0.257 P 0.247 0.768 0.757 Ge 0.500 0.166 0.615 Ge 0.834 0.500 0.115 Ge 0.166 0.500 0.115 Ge 0.500 0.834 0.615 Ge 0.500 0.331 0.365 Ge 0.331 0.500 0.865 Ge 0.669 0...
Below is a description of a material.
The chemical formula is: NaCa4B3O9. The Raman spectrum shows main peaks at: 193.2cm-1(0.07), 326.9cm-1(0.03), 579.9cm-1(0.08), 613.3cm-1(0.07), 723.1cm-1(0.34), 909.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-554240
193.2cm-1(0.07), 326.9cm-1(0.03), 579.9cm-1(0.08), 613.3cm-1(0.07), 723.1cm-1(0.34), 909.3cm-1(1.0)
10.63 6.44 6.44 120 90 90 Na 0.750 0.224 0.077 Na 0.250 0.077 0.224 Ca 0.000 0.718 0.718 Ca 0.750 0.294 0.596 Ca 0.250 0.596 0.294 Ca 0.972 0.864 0.292 Ca 0.500 0.718 0.718 Ca 0.528 0.864 0.292 Ca 0.028 0.292 0.864 Ca 0.472 0.292 0.864 B 0.750 0.852 0.609 B 0.000 0.294 0.294 B 0.500 0.294 0.294 B 0.250 0.043 0.700 B 0....
Below is a description of a material.
The chemical formula is: RbHF2. The Raman spectrum shows main peaks at: 135.9cm-1(0.15), 622.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29764
135.9cm-1(0.15), 622.9cm-1(1.0)
5.50 5.50 5.50 115 115 97 H 0.000 0.500 0.500 H 0.500 0.000 0.500 F 0.138 0.362 0.500 F 0.362 0.862 0.223 F 0.862 0.638 0.500 F 0.638 0.138 0.777 Rb 0.750 0.750 0.000 Rb 0.250 0.250 0.000