Datasets:
atomgptlab
/
ramangpt_dft

Dataset card Data Studio Files
xet
 Community
1
instruction
stringclasses
1 value
input
stringlengths
178
510
id
stringlengths
6
9
peak_text
stringlengths
13
336
output
stringlengths
63
821
Below is a description of a material.
The chemical formula is: CaSiBHO5. The Raman spectrum shows main peaks at: 322.1cm-1(0.08), 365.1cm-1(0.06), 460.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-554371
322.1cm-1(0.08), 365.1cm-1(0.06), 460.6cm-1(1.0)
4.82 7.58 9.62 90 90 90 Ca 0.492 0.106 0.337 Ca 0.508 0.894 0.663 Ca 0.492 0.394 0.837 Ca 0.508 0.606 0.163 Si 0.030 0.732 0.916 Si 0.030 0.768 0.416 Si 0.970 0.232 0.584 Si 0.970 0.268 0.084 B 0.928 0.912 0.159 B 0.072 0.088 0.841 B 0.072 0.412 0.341 B 0.928 0.588 0.659 H 0.696 0.032 0.925 H 0.304 0.532 0.575 H 0.304 ...
Below is a description of a material.
The chemical formula is: Li4H6Os. The Raman spectrum shows main peaks at: 155.0cm-1(0.05), 451.0cm-1(0.13), 494.0cm-1(0.13), 742.2cm-1(0.65), 761.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-642996
155.0cm-1(0.05), 451.0cm-1(0.13), 494.0cm-1(0.13), 742.2cm-1(0.65), 761.3cm-1(1.0)
5.75 5.75 5.75 89 89 89 Li 0.250 0.250 0.250 Li 0.750 0.750 0.750 Li 0.640 0.860 0.250 Li 0.860 0.250 0.640 Li 0.250 0.640 0.860 Li 0.140 0.750 0.360 Li 0.750 0.360 0.140 Li 0.360 0.140 0.750 H 0.549 0.210 0.443 H 0.210 0.443 0.549 H 0.443 0.549 0.210 H 0.049 0.943 0.710 H 0.943 0.710 0.049 H 0.710 0.049 0.943 H 0.451 ...
Below is a description of a material.
The chemical formula is: CdGa2Se4. The Raman spectrum shows main peaks at: 64.3cm-1(0.09), 97.7cm-1(0.11), 135.9cm-1(1.0), 174.1cm-1(0.19), 207.5cm-1(0.08), 231.4cm-1(0.16). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3772
64.3cm-1(0.09), 97.7cm-1(0.11), 135.9cm-1(1.0), 174.1cm-1(0.19), 207.5cm-1(0.08), 231.4cm-1(0.16)
6.73 6.73 6.73 129 129 73 Ga 0.250 0.750 0.500 Ga 0.500 0.500 1.000 Se 0.862 0.396 0.978 Se 0.418 0.885 0.022 Se 0.115 0.138 0.533 Se 0.604 0.582 0.467 Cd 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: DyNbO4. The Raman spectrum shows main peaks at: 121.6cm-1(0.02), 236.2cm-1(0.04), 317.3cm-1(0.21), 408.0cm-1(0.04), 455.8cm-1(0.04), 665.8cm-1(0.07), 699.2cm-1(0.05), 794.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-556639
121.6cm-1(0.02), 236.2cm-1(0.04), 317.3cm-1(0.21), 408.0cm-1(0.04), 455.8cm-1(0.04), 665.8cm-1(0.07), 699.2cm-1(0.05), 794.7cm-1(1.0)
6.49 6.49 5.08 110 110 114 Dy 0.371 0.629 0.250 Dy 0.629 0.371 0.750 Nb 0.894 0.106 0.250 Nb 0.106 0.894 0.750 O 0.783 0.721 0.289 O 0.051 0.627 0.839 O 0.373 0.949 0.661 O 0.279 0.217 0.211 O 0.721 0.783 0.789 O 0.949 0.373 0.161 O 0.217 0.279 0.711 O 0.627 0.051 0.339
Below is a description of a material.
The chemical formula is: LuSeClO3. The Raman spectrum shows main peaks at: 408.0cm-1(0.04), 431.9cm-1(0.05), 494.0cm-1(0.02), 699.2cm-1(0.2), 756.5cm-1(0.28), 828.1cm-1(0.09), 861.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23096
408.0cm-1(0.04), 431.9cm-1(0.05), 494.0cm-1(0.02), 699.2cm-1(0.2), 756.5cm-1(0.28), 828.1cm-1(0.09), 861.6cm-1(1.0)
7.05 6.76 8.62 90 90 90 O 0.642 0.930 0.566 O 0.358 0.430 0.434 O 0.142 0.570 0.934 O 0.858 0.070 0.066 O 0.358 0.070 0.434 O 0.642 0.570 0.566 O 0.858 0.430 0.066 O 0.251 0.750 0.674 O 0.249 0.250 0.174 O 0.751 0.750 0.826 O 0.749 0.250 0.326 O 0.142 0.930 0.934 Cl 0.437 0.250 0.817 Cl 0.063 0.750 0.317 Cl 0.563 0.750...
Below is a description of a material.
The chemical formula is: Ba2LaSbO6. The Raman spectrum shows main peaks at: 107.3cm-1(0.03), 350.8cm-1(0.13), 532.2cm-1(0.48), 708.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-551269
107.3cm-1(0.03), 350.8cm-1(0.13), 532.2cm-1(0.48), 708.8cm-1(1.0)
6.07 6.07 6.07 60 60 60 O 0.318 0.727 0.221 O 0.273 0.779 0.682 O 0.221 0.318 0.727 O 0.779 0.682 0.273 O 0.727 0.221 0.318 O 0.682 0.273 0.779 Ba 0.748 0.748 0.748 Ba 0.252 0.252 0.252 La 0.000 0.000 0.000 Sb 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: TmNbO4. The Raman spectrum shows main peaks at: 236.2cm-1(0.05), 317.3cm-1(0.22), 417.6cm-1(0.04), 436.7cm-1(0.04), 465.3cm-1(0.03), 675.4cm-1(0.08), 708.8cm-1(0.04), 794.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-555109
236.2cm-1(0.05), 317.3cm-1(0.22), 417.6cm-1(0.04), 436.7cm-1(0.04), 465.3cm-1(0.03), 675.4cm-1(0.08), 708.8cm-1(0.04), 794.7cm-1(1.0)
6.43 6.43 5.05 111 111 114 Tm 0.871 0.129 0.250 Tm 0.129 0.871 0.750 Nb 0.607 0.393 0.750 Nb 0.393 0.607 0.250 O 0.451 0.879 0.162 O 0.549 0.121 0.838 O 0.121 0.549 0.338 O 0.219 0.280 0.786 O 0.781 0.720 0.214 O 0.879 0.451 0.662 O 0.280 0.219 0.286 O 0.720 0.781 0.714
Below is a description of a material.
The chemical formula is: Li2Ta2O3F6. The Raman spectrum shows main peaks at: 159.8cm-1(0.24), 178.9cm-1(0.15), 212.3cm-1(0.14), 250.5cm-1(0.33), 326.9cm-1(0.04), 417.6cm-1(1.0), 441.5cm-1(0.66). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-561011
159.8cm-1(0.24), 178.9cm-1(0.15), 212.3cm-1(0.14), 250.5cm-1(0.33), 326.9cm-1(0.04), 417.6cm-1(1.0), 441.5cm-1(0.66)
5.62 5.62 20.96 90 90 120 Li 0.447 0.994 0.690 Li 0.994 0.447 0.310 Li 0.453 0.006 0.976 Li 0.547 0.553 0.357 Li 0.553 0.547 0.643 Li 0.006 0.453 0.024 Ta 0.784 0.668 0.787 Ta 0.668 0.784 0.213 Ta 0.216 0.884 0.547 Ta 0.884 0.216 0.453 Ta 0.332 0.116 0.120 Ta 0.116 0.332 0.880 O 0.083 0.083 0.500 O 0.917 0.000 0.833 O ...
Below is a description of a material.
The chemical formula is: Ba3NbGa3Si2O14. The Raman spectrum shows main peaks at: 155.0cm-1(0.06), 193.2cm-1(0.07), 221.9cm-1(0.15), 236.2cm-1(0.08), 279.1cm-1(0.06), 307.8cm-1(0.16), 393.7cm-1(0.24), 441.5cm-1(0.07), 489.2cm-1(1.0), 556.0cm-1(0.87), 661.1cm-1(0.5), 780.4cm-1(0.21), 861.6cm-1(0.12), 976.1cm-1(0.25). Gen...
mp-12881
155.0cm-1(0.06), 193.2cm-1(0.07), 221.9cm-1(0.15), 236.2cm-1(0.08), 279.1cm-1(0.06), 307.8cm-1(0.16), 393.7cm-1(0.24), 441.5cm-1(0.07), 489.2cm-1(1.0), 556.0cm-1(0.87), 661.1cm-1(0.5), 780.4cm-1(0.21), 861.6cm-1(0.12), 976.1cm-1(0.25)
8.54 8.54 5.21 90 90 120 O 0.107 0.219 0.772 O 0.781 0.888 0.772 O 0.112 0.893 0.772 O 0.888 0.781 0.228 O 0.893 0.112 0.228 O 0.219 0.107 0.228 O 0.299 0.474 0.351 O 0.526 0.825 0.351 O 0.175 0.701 0.351 O 0.333 0.667 0.787 O 0.667 0.333 0.213 O 0.474 0.299 0.649 O 0.701 0.175 0.649 O 0.825 0.526 0.649 Si 0.667 0.333 ...
Below is a description of a material.
The chemical formula is: K2H6Pt. The Raman spectrum shows main peaks at: 789.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-643279
789.9cm-1(1.0)
5.65 5.65 5.65 60 60 60 K 0.250 0.250 0.250 K 0.750 0.750 0.750 H 0.206 0.794 0.794 H 0.794 0.206 0.794 H 0.206 0.206 0.794 H 0.794 0.206 0.206 H 0.206 0.794 0.206 H 0.794 0.794 0.206 Pt 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: Pr3Si2S8I. The Raman spectrum shows main peaks at: 155.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-558259
155.0cm-1(1.0)
8.80 8.80 10.78 97 97 52 Pr 0.320 0.077 0.681 Pr 0.597 0.403 0.750 Pr 0.680 0.923 0.319 Pr 0.923 0.680 0.819 Pr 0.077 0.320 0.181 Pr 0.403 0.597 0.250 Si 0.377 0.303 0.970 Si 0.697 0.623 0.530 Si 0.623 0.697 0.030 Si 0.303 0.377 0.470 S 0.713 0.854 0.586 S 0.588 0.279 0.456 S 0.146 0.287 0.914 S 0.250 0.452 0.662 S 0.3...
Below is a description of a material.
The chemical formula is: KLiZnS2. The Raman spectrum shows main peaks at: 169.3cm-1(0.05), 269.6cm-1(1.0), 408.0cm-1(0.04), 431.9cm-1(0.04). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-774907
169.3cm-1(0.05), 269.6cm-1(1.0), 408.0cm-1(0.04), 431.9cm-1(0.04)
7.12 7.12 7.12 148 148 45 K 0.000 0.000 0.000 Li 0.750 0.250 0.500 Zn 0.250 0.750 0.500 S 0.353 0.353 0.000 S 0.647 0.647 1.000
Below is a description of a material.
The chemical formula is: CsTaP2O8. The Raman spectrum shows main peaks at: 221.9cm-1(0.03), 312.6cm-1(0.29), 427.1cm-1(0.1), 517.8cm-1(0.06), 603.8cm-1(0.05), 914.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-559118
221.9cm-1(0.03), 312.6cm-1(0.29), 427.1cm-1(0.1), 517.8cm-1(0.06), 603.8cm-1(0.05), 914.1cm-1(1.0)
5.13 5.13 8.80 92 92 61 Cs 0.000 0.000 -0.000 Ta -0.000 -0.000 0.500 P 0.353 0.353 0.696 P 0.647 0.647 0.304 O 0.207 0.207 0.588 O 0.790 0.316 0.352 O 0.678 0.678 0.140 O 0.684 0.210 0.648 O 0.210 0.684 0.648 O 0.793 0.793 0.412 O 0.322 0.322 0.860 O 0.316 0.790 0.352
Below is a description of a material.
The chemical formula is: NaClO3. The Raman spectrum shows main peaks at: 135.9cm-1(0.02), 455.8cm-1(0.08), 594.2cm-1(0.04), 904.5cm-1(1.0), 942.7cm-1(0.1). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23330
135.9cm-1(0.02), 455.8cm-1(0.08), 594.2cm-1(0.04), 904.5cm-1(1.0), 942.7cm-1(0.1)
6.55 6.55 6.55 90 90 90 O 0.700 0.907 0.503 O 0.200 0.593 0.497 O 0.300 0.407 0.997 O 0.593 0.497 0.200 O 0.997 0.300 0.407 O 0.497 0.200 0.593 O 0.907 0.503 0.700 O 0.503 0.700 0.907 O 0.800 0.093 0.003 O 0.003 0.800 0.093 O 0.093 0.003 0.800 O 0.407 0.997 0.300 Na 0.570 0.570 0.570 Na 0.930 0.430 0.070 Na 0.070 0.930...
Below is a description of a material.
The chemical formula is: NaGaSi2O6. The Raman spectrum shows main peaks at: 178.9cm-1(0.1), 193.2cm-1(0.11), 274.4cm-1(0.07), 331.7cm-1(0.98), 350.8cm-1(0.21), 384.2cm-1(0.59), 484.4cm-1(0.43), 513.1cm-1(0.44), 656.3cm-1(1.0), 747.0cm-1(0.19), 852.0cm-1(0.2), 952.3cm-1(0.4). Generate atomic structure description with l...
mp-6822
178.9cm-1(0.1), 193.2cm-1(0.11), 274.4cm-1(0.07), 331.7cm-1(0.98), 350.8cm-1(0.21), 384.2cm-1(0.59), 484.4cm-1(0.43), 513.1cm-1(0.44), 656.3cm-1(1.0), 747.0cm-1(0.19), 852.0cm-1(0.2), 952.3cm-1(0.4)
6.49 6.49 5.29 103 103 84 O 0.363 0.343 0.507 O 0.657 0.637 0.993 O 0.637 0.657 0.493 O 0.343 0.363 0.007 O 0.619 0.098 0.802 O 0.902 0.381 0.698 O 0.381 0.902 0.198 O 0.098 0.619 0.302 O 0.032 0.190 0.134 O 0.810 0.968 0.366 O 0.968 0.810 0.866 O 0.190 0.032 0.634 Na 0.700 0.300 0.250 Na 0.300 0.700 0.750 Si 0.801 0.6...
Below is a description of a material.
The chemical formula is: AlBiCl6. 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-672273
93.0cm-1(1.0)
7.77 11.91 10.73 90 97 90 Al 0.504 0.227 0.219 Al 0.504 0.273 0.719 Al 0.496 0.727 0.281 Al 0.496 0.773 0.781 Bi 0.800 0.038 0.856 Bi 0.800 0.462 0.356 Bi 0.200 0.962 0.144 Bi 0.200 0.538 0.644 Cl 0.001 0.570 0.799 Cl 0.471 0.097 0.683 Cl 0.298 0.345 0.811 Cl 0.501 0.870 0.951 Cl 0.499 0.130 0.049 Cl 0.001 0.930 0.299 ...
Below is a description of a material.
The chemical formula is: H3N. The Raman spectrum shows main peaks at: 140.7cm-1(0.24), 178.9cm-1(0.19), 427.1cm-1(1.0), 522.6cm-1(0.63). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29145
140.7cm-1(0.24), 178.9cm-1(0.19), 427.1cm-1(1.0), 522.6cm-1(0.63)
4.91 4.91 4.91 90 90 90 H 0.135 0.726 0.593 H 0.635 0.774 0.407 H 0.865 0.226 0.907 H 0.774 0.407 0.635 H 0.365 0.274 0.093 H 0.093 0.365 0.274 H 0.274 0.093 0.365 H 0.226 0.907 0.865 H 0.593 0.135 0.726 H 0.726 0.593 0.135 H 0.407 0.635 0.774 H 0.907 0.865 0.226 N 0.800 0.700 0.300 N 0.700 0.300 0.800 N 0.300 0.800 0....
Below is a description of a material.
The chemical formula is: ZrSnPt. 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-961713
193.2cm-1(1.0)
4.47 4.47 4.47 60 60 60 Zr 0.750 0.750 0.750 Sn 0.250 0.250 0.250 Pt 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: La2ReO5. The Raman spectrum shows main peaks at: 231.4cm-1(0.11), 293.5cm-1(0.18), 326.9cm-1(0.08), 374.6cm-1(0.13), 417.6cm-1(0.08), 484.4cm-1(0.06), 565.6cm-1(0.14), 756.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27539
231.4cm-1(0.11), 293.5cm-1(0.18), 326.9cm-1(0.08), 374.6cm-1(0.13), 417.6cm-1(0.08), 484.4cm-1(0.06), 565.6cm-1(0.14), 756.5cm-1(1.0)
6.96 6.96 6.96 100 100 129 O 0.071 0.355 0.907 O 0.164 0.071 0.716 O 0.355 0.448 0.284 O 0.448 0.164 0.093 O 0.929 0.645 0.093 O 0.836 0.929 0.284 O 0.750 0.250 0.500 O 0.250 0.750 0.500 O 0.552 0.836 0.907 O 0.645 0.552 0.716 La 0.395 0.818 0.213 La 0.182 0.395 0.577 La 0.818 0.605 0.423 La 0.605 0.182 0.787 Re 0.189 ...
Below is a description of a material.
The chemical formula is: PH4I. The Raman spectrum shows main peaks at: 388.9cm-1(0.42), 832.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-24409
388.9cm-1(0.42), 832.9cm-1(1.0)
6.07 6.07 4.48 90 90 90 H 0.690 0.500 0.188 H 0.000 0.190 0.188 H 0.000 0.810 0.188 H 0.310 0.500 0.188 H 0.190 0.000 0.812 H 0.810 0.000 0.812 H 0.500 0.690 0.812 H 0.500 0.310 0.812 P 0.500 0.500 0.000 P 0.000 0.000 0.000 I 0.500 0.000 0.399 I 0.000 0.500 0.601
Below is a description of a material.
The chemical formula is: Sr2HfO4. The Raman spectrum shows main peaks at: 73.9cm-1(0.06), 226.6cm-1(0.12), 603.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-768305
73.9cm-1(0.06), 226.6cm-1(0.12), 603.8cm-1(1.0)
6.96 6.96 6.96 145 145 48 Sr 0.353 0.353 0.000 Sr 0.647 0.647 1.000 Hf 0.000 0.000 0.000 O 0.000 0.500 0.500 O 0.500 0.000 0.500 O 0.164 0.164 0.000 O 0.836 0.836 1.000
Below is a description of a material.
The chemical formula is: CdBiClO2. The Raman spectrum shows main peaks at: 97.7cm-1(0.09), 159.8cm-1(0.18), 212.3cm-1(0.2), 264.8cm-1(0.11), 322.1cm-1(0.13), 422.4cm-1(0.03), 479.6cm-1(0.19), 560.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-550553
97.7cm-1(0.09), 159.8cm-1(0.18), 212.3cm-1(0.2), 264.8cm-1(0.11), 322.1cm-1(0.13), 422.4cm-1(0.03), 479.6cm-1(0.19), 560.8cm-1(1.0)
6.06 4.18 7.55 90 99 90 Cd 0.156 0.250 0.900 Cd 0.844 0.750 0.100 O 0.012 0.750 0.855 O 0.988 0.250 0.145 O 0.952 0.250 0.593 O 0.048 0.750 0.407 Cl 0.464 0.750 0.193 Cl 0.536 0.250 0.807 Bi 0.806 0.750 0.598 Bi 0.194 0.250 0.402
Below is a description of a material.
The chemical formula is: ThS2. The Raman spectrum shows main peaks at: 64.3cm-1(0.05), 88.2cm-1(0.13), 207.5cm-1(0.62), 241.0cm-1(0.1), 293.5cm-1(1.0), 322.1cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-1146
64.3cm-1(0.05), 88.2cm-1(0.13), 207.5cm-1(0.62), 241.0cm-1(0.1), 293.5cm-1(1.0), 322.1cm-1(0.14)
7.20 4.22 8.56 90 90 90 S 0.139 0.750 0.069 S 0.861 0.250 0.931 S 0.639 0.750 0.431 S 0.361 0.250 0.569 S 0.030 0.750 0.667 S 0.970 0.250 0.333 S 0.530 0.750 0.833 S 0.470 0.250 0.167 Th 0.751 0.750 0.121 Th 0.249 0.250 0.879 Th 0.251 0.750 0.379 Th 0.749 0.250 0.621
Below is a description of a material.
The chemical formula is: NaAgO. The Raman spectrum shows main peaks at: 59.5cm-1(0.85), 102.5cm-1(0.36), 169.3cm-1(0.59), 221.9cm-1(0.89), 331.7cm-1(0.23), 474.9cm-1(0.26), 498.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6983
59.5cm-1(0.85), 102.5cm-1(0.36), 169.3cm-1(0.59), 221.9cm-1(0.89), 331.7cm-1(0.23), 474.9cm-1(0.26), 498.7cm-1(1.0)
7.01 7.01 7.01 96 96 141 O 0.000 0.309 0.309 O 0.691 0.000 0.691 O 0.309 0.000 0.309 O 0.000 0.691 0.691 Na 0.500 0.837 0.337 Na 0.163 0.500 0.663 Na 0.837 0.500 0.337 Na 0.500 0.163 0.663 Ag 0.842 0.842 0.684 Ag 0.158 0.842 0.000 Ag 0.842 0.158 0.000 Ag 0.158 0.158 0.316
Below is a description of a material.
The chemical formula is: RbCdN3O6. The Raman spectrum shows main peaks at: 107.3cm-1(0.04), 131.2cm-1(0.08), 226.6cm-1(0.03), 250.5cm-1(0.04), 393.7cm-1(0.21), 832.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-11016
107.3cm-1(0.04), 131.2cm-1(0.08), 226.6cm-1(0.03), 250.5cm-1(0.04), 393.7cm-1(0.21), 832.9cm-1(1.0)
5.37 5.37 5.37 90 90 90 N 0.466 0.028 0.070 N 0.028 0.070 0.466 N 0.070 0.466 0.028 O 0.231 0.069 0.581 O 0.581 0.231 0.069 O 0.060 0.597 0.834 O 0.834 0.060 0.597 O 0.597 0.834 0.060 O 0.069 0.581 0.231 Rb 0.546 0.546 0.546 Cd 0.013 0.013 0.013
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-677103
135.9cm-1(0.15), 622.9cm-1(1.0)
5.50 5.50 5.50 97 115 115 Rb 0.111 0.111 0.000 Rb 0.111 0.611 0.500 H 0.611 0.361 0.750 H 0.611 0.861 0.250 F 0.335 0.723 0.112 F 0.611 0.223 0.888 F 0.611 0.500 0.612 F 0.888 1.000 0.388
Below is a description of a material.
The chemical formula is: Ga2HgS4. The Raman spectrum shows main peaks at: 59.5cm-1(0.05), 126.4cm-1(0.06), 217.1cm-1(1.0), 307.8cm-1(0.06), 346.0cm-1(0.1). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4809
59.5cm-1(0.05), 126.4cm-1(0.06), 217.1cm-1(1.0), 307.8cm-1(0.06), 346.0cm-1(0.1)
6.43 6.43 6.43 129 129 74 S 0.127 0.587 0.992 S 0.865 0.873 0.460 S 0.413 0.405 0.540 S 0.595 0.135 0.008 Ga 0.250 0.750 0.500 Ga 0.500 0.500 0.000 Hg 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: NaYPO4F. The Raman spectrum shows main peaks at: 293.5cm-1(0.06), 369.8cm-1(0.04), 441.5cm-1(0.09), 551.3cm-1(0.03), 599.0cm-1(0.05), 966.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-10804
293.5cm-1(0.06), 369.8cm-1(0.04), 441.5cm-1(0.09), 551.3cm-1(0.03), 599.0cm-1(0.05), 966.6cm-1(1.0)
5.64 5.64 6.45 102 102 75 O 0.981 0.981 0.772 O 0.019 0.019 0.228 O 0.742 0.742 0.989 O 0.258 0.258 0.011 O 0.628 0.981 0.346 O 0.372 0.019 0.654 O 0.019 0.372 0.654 O 0.981 0.628 0.346 F 0.519 0.519 0.310 F 0.481 0.481 0.690 Na 0.294 0.706 0.000 Na 0.706 0.294 0.000 P 0.846 0.846 0.223 P 0.154 0.154 0.777 Y 0.717 0.71...
Below is a description of a material.
The chemical formula is: KIO2F2. The Raman spectrum shows main peaks at: 293.5cm-1(0.06), 317.3cm-1(0.04), 455.8cm-1(0.02), 732.7cm-1(0.5), 761.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-558861
293.5cm-1(0.06), 317.3cm-1(0.04), 455.8cm-1(0.02), 732.7cm-1(0.5), 761.3cm-1(1.0)
8.25 6.07 8.32 90 90 90 K 0.794 0.534 0.717 K 0.294 0.466 0.717 K 0.206 0.466 0.217 K 0.706 0.534 0.217 I 0.498 0.056 0.997 I 0.998 0.944 0.997 I 0.002 0.056 0.497 I 0.502 0.944 0.497 O 0.708 0.848 0.476 O 0.292 0.152 0.976 O 0.462 0.861 0.701 O 0.208 0.152 0.476 O 0.792 0.848 0.976 O 0.538 0.139 0.201 O 0.038 0.861 0....
Below is a description of a material.
The chemical formula is: NdB3O6. The Raman spectrum shows main peaks at: 112.1cm-1(0.06), 169.3cm-1(0.06), 202.8cm-1(0.17), 255.3cm-1(0.1), 355.5cm-1(1.0), 436.7cm-1(0.07), 503.5cm-1(0.54), 532.2cm-1(0.34), 608.5cm-1(0.2), 642.0cm-1(0.09), 723.1cm-1(0.15), 794.7cm-1(0.41), 928.4cm-1(0.23). Generate atomic structure des...
mp-3615
112.1cm-1(0.06), 169.3cm-1(0.06), 202.8cm-1(0.17), 255.3cm-1(0.1), 355.5cm-1(1.0), 436.7cm-1(0.07), 503.5cm-1(0.54), 532.2cm-1(0.34), 608.5cm-1(0.2), 642.0cm-1(0.09), 723.1cm-1(0.15), 794.7cm-1(0.41), 928.4cm-1(0.23)
6.33 6.33 6.32 117 117 79 B 0.720 0.280 0.750 B 0.159 0.291 0.085 B 0.709 0.841 0.415 B 0.280 0.720 0.250 B 0.291 0.159 0.585 B 0.841 0.709 0.915 O 0.289 0.110 0.000 O 0.890 0.711 0.500 O 0.285 0.504 0.290 O 0.496 0.715 0.210 O 0.715 0.496 0.710 O 0.504 0.285 0.790 O 0.291 0.913 0.494 O 0.087 0.709 0.006 O 0.709 0.087 ...
Below is a description of a material.
The chemical formula is: BaZr4P6O24. The Raman spectrum shows main peaks at: 150.3cm-1(0.12), 198.0cm-1(0.13), 274.4cm-1(1.0), 307.8cm-1(0.74). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-560308
150.3cm-1(0.12), 198.0cm-1(0.13), 274.4cm-1(1.0), 307.8cm-1(0.74)
9.46 9.46 9.46 54 54 54 Ba 0.000 0.000 0.000 Zr 0.353 0.353 0.353 Zr 0.647 0.647 0.647 Zr 0.151 0.151 0.151 Zr 0.849 0.849 0.849 P 0.460 0.031 0.753 P 0.540 0.969 0.247 P 0.753 0.460 0.031 P 0.247 0.540 0.969 P 0.031 0.753 0.460 P 0.969 0.247 0.540 O 0.149 0.232 0.521 O 0.768 0.479 0.851 O 0.998 0.219 0.378 O 0.002 0.7...
Below is a description of a material.
The chemical formula is: YIO. The Raman spectrum shows main peaks at: 88.2cm-1(1.0), 159.8cm-1(0.04), 360.3cm-1(0.84), 513.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-753712
88.2cm-1(1.0), 159.8cm-1(0.04), 360.3cm-1(0.84), 513.1cm-1(1.0)
3.90 3.90 9.27 90 90 90 Y 0.000 0.500 0.117 Y 0.500 0.000 0.883 I 0.000 0.500 0.680 I 0.500 0.000 0.320 O 0.000 0.000 0.000 O 0.500 0.500 0.000
Below is a description of a material.
The chemical formula is: ZnSnP2. The Raman spectrum shows main peaks at: 112.1cm-1(0.03), 174.1cm-1(0.03), 303.0cm-1(1.0), 317.3cm-1(0.47), 350.8cm-1(0.23). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4175
112.1cm-1(0.03), 174.1cm-1(0.03), 303.0cm-1(1.0), 317.3cm-1(0.47), 350.8cm-1(0.23)
6.90 6.90 6.90 131 131 70 P 0.375 0.351 0.476 P 0.101 0.625 0.976 P 0.649 0.125 0.024 P 0.875 0.899 0.524 Zn 0.000 0.000 0.000 Zn 0.750 0.250 0.500 Sn 0.500 0.500 0.000 Sn 0.250 0.750 0.500
Below is a description of a material.
The chemical formula is: Rb7NbAs4. The Raman spectrum shows main peaks at: 78.6cm-1(0.25), 121.6cm-1(0.47), 207.5cm-1(1.0), 241.0cm-1(0.49). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-18440
78.6cm-1(0.25), 121.6cm-1(0.47), 207.5cm-1(1.0), 241.0cm-1(0.49)
10.59 9.47 8.58 90 90 90 As 0.000 0.183 0.709 As 0.500 0.817 0.209 As 0.000 0.918 0.075 As 0.500 0.082 0.575 As 0.197 0.303 0.091 As 0.303 0.697 0.591 As 0.697 0.697 0.591 As 0.803 0.303 0.091 Rb 0.000 0.532 0.876 Rb 0.715 0.334 0.706 Rb 0.000 0.396 0.394 Rb 0.500 0.468 0.376 Rb 0.290 0.968 0.875 Rb 0.500 0.604 0.894 R...
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-570165
107.3cm-1(1.0)
4.22 4.22 61.64 90 90 120 Cd 0.000 0.000 0.806 Cd 0.333 0.667 0.361 Cd 0.000 0.000 0.694 Cd 0.000 0.000 0.917 Cd 0.667 0.333 0.583 Cd 0.667 0.333 0.028 Cd 0.000 0.000 0.139 Cd 0.667 0.333 0.472 Cd 0.667 0.333 0.250 I 0.000 0.000 0.222 I 0.000 0.000 0.556 I 0.000 0.000 0.445 I 0.333 0.667 0.278 I 0.333 0.667 0.055 I 0.3...
Below is a description of a material.
The chemical formula is: HfSiO4. The Raman spectrum shows main peaks at: 207.5cm-1(0.09), 346.0cm-1(0.62), 431.9cm-1(0.66), 966.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4609
207.5cm-1(0.09), 346.0cm-1(0.62), 431.9cm-1(0.66), 966.6cm-1(1.0)
5.51 5.51 5.51 106 106 114 O 0.067 0.382 0.315 O 0.132 0.317 0.815 O 0.503 0.317 0.185 O 0.067 0.753 0.685 O 0.618 0.933 0.685 O 0.683 0.868 0.185 O 0.683 0.497 0.815 O 0.247 0.933 0.315 Si 0.500 0.500 0.000 Si 0.250 0.750 0.500 Hf 0.750 0.250 0.500 Hf 1.000 1.000 0.000
Below is a description of a material.
The chemical formula is: NaLa2OsO6. The Raman spectrum shows main peaks at: 93.0cm-1(0.22), 183.7cm-1(0.14), 207.5cm-1(0.18), 245.7cm-1(0.53), 312.6cm-1(0.17), 379.4cm-1(1.0), 451.0cm-1(0.71), 494.0cm-1(0.2), 527.4cm-1(0.2), 570.4cm-1(0.31), 680.2cm-1(0.03). Generate atomic structure description with lattice lengths, a...
mp-12337
93.0cm-1(0.22), 183.7cm-1(0.14), 207.5cm-1(0.18), 245.7cm-1(0.53), 312.6cm-1(0.17), 379.4cm-1(1.0), 451.0cm-1(0.71), 494.0cm-1(0.2), 527.4cm-1(0.2), 570.4cm-1(0.31), 680.2cm-1(0.03)
5.53 5.96 9.65 90 124 90 O 0.774 0.280 0.937 O 0.226 0.780 0.563 O 0.226 0.720 0.063 O 0.774 0.220 0.437 O 0.877 0.959 0.767 O 0.123 0.459 0.733 O 0.123 0.041 0.233 O 0.877 0.541 0.267 O 0.656 0.674 0.450 O 0.344 0.174 0.050 O 0.344 0.326 0.550 O 0.656 0.826 0.950 Na 0.500 0.500 0.000 Na 0.500 0.000 0.500 La 0.728 0.92...
Below is a description of a material.
The chemical formula is: Ca2VN3. The Raman spectrum shows main peaks at: 326.9cm-1(0.03), 427.1cm-1(0.03), 484.4cm-1(0.05), 699.2cm-1(0.03), 770.9cm-1(0.05), 866.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17892
326.9cm-1(0.03), 427.1cm-1(0.03), 484.4cm-1(0.05), 699.2cm-1(0.03), 770.9cm-1(0.05), 866.3cm-1(1.0)
5.86 5.86 11.51 91 91 123 N 0.093 0.907 0.750 N 0.907 0.093 0.250 N 0.505 0.495 0.750 N 0.495 0.505 0.250 N 0.991 0.664 0.128 N 0.336 0.009 0.372 N 0.009 0.336 0.872 N 0.664 0.991 0.628 N 0.379 0.194 0.963 N 0.194 0.379 0.463 N 0.621 0.806 0.037 N 0.806 0.621 0.537 Ca 0.161 0.386 0.077 Ca 0.943 0.536 0.352 Ca 0.536 0.9...
Below is a description of a material.
The chemical formula is: SrLuCuSe3. The Raman spectrum shows main peaks at: 69.1cm-1(0.29), 78.6cm-1(0.3), 102.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-568191
69.1cm-1(0.29), 78.6cm-1(0.3), 102.5cm-1(1.0)
6.95 6.95 10.28 90 90 146 Sr 0.752 0.248 0.250 Sr 0.248 0.752 0.750 Lu 0.000 0.000 0.000 Lu 0.000 0.000 0.500 Cu 0.529 0.471 0.750 Cu 0.471 0.529 0.250 Se 0.361 0.639 0.439 Se 0.923 0.077 0.750 Se 0.639 0.361 0.939 Se 0.361 0.639 0.061 Se 0.077 0.923 0.250 Se 0.639 0.361 0.561
Below is a description of a material.
The chemical formula is: Li4TaN3. The Raman spectrum shows main peaks at: 140.7cm-1(0.02), 331.7cm-1(0.1), 365.1cm-1(0.09), 422.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-30129
140.7cm-1(0.02), 331.7cm-1(0.1), 365.1cm-1(0.09), 422.4cm-1(1.0)
8.86 8.86 8.86 148 114 75 Ta 0.330 0.080 0.750 Ta 0.170 0.420 0.250 Ta 0.670 0.920 0.250 Ta 0.830 0.580 0.750 N 0.368 0.250 0.118 N 0.132 0.750 0.382 N 0.632 0.750 0.882 N 0.868 0.250 0.618 N 0.288 0.346 0.806 N 0.212 0.518 0.558 N 0.960 0.154 0.942 N 0.540 0.982 0.694 N 0.712 0.654 0.194 N 0.788 0.482 0.442 N 0.040 0....
Below is a description of a material.
The chemical formula is: BaBrCl. The Raman spectrum shows main peaks at: 97.7cm-1(0.53), 126.4cm-1(1.0), 140.7cm-1(0.8), 150.3cm-1(0.84). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28049
97.7cm-1(0.53), 126.4cm-1(1.0), 140.7cm-1(0.8), 150.3cm-1(0.84)
7.94 4.93 10.02 90 90 90 Ba 0.771 0.750 0.098 Ba 0.229 0.250 0.902 Ba 0.271 0.750 0.402 Ba 0.729 0.250 0.598 Br 0.859 0.750 0.413 Br 0.141 0.250 0.587 Br 0.359 0.750 0.087 Br 0.641 0.250 0.913 Cl 0.995 0.750 0.847 Cl 0.005 0.250 0.153 Cl 0.495 0.750 0.653 Cl 0.505 0.250 0.347
Below is a description of a material.
The chemical formula is: K2PrI5. The Raman spectrum shows main peaks at: 64.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28277
64.3cm-1(1.0)
14.21 9.75 9.06 90 90 90 K 0.673 0.004 0.937 K 0.827 0.996 0.437 K 0.327 0.504 0.063 K 0.173 0.496 0.563 K 0.327 0.996 0.063 K 0.173 0.004 0.563 K 0.673 0.496 0.937 K 0.827 0.504 0.437 I 0.506 0.250 0.064 I 0.924 0.452 0.828 I 0.576 0.548 0.328 I 0.076 0.952 0.172 I 0.994 0.750 0.564 I 0.790 0.250 0.160 I 0.006 0.250 0...
Below is a description of a material.
The chemical formula is: Ca3BN3. The Raman spectrum shows main peaks at: 312.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-30315
312.6cm-1(1.0)
3.52 3.52 8.06 90 90 90 B 0.000 0.000 0.500 N 0.000 0.000 0.668 N 0.000 0.000 0.332 N 0.500 0.500 0.000 Ca 0.000 0.000 0.000 Ca 0.500 0.500 0.723 Ca 0.500 0.500 0.277
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(0.34). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-984555
212.3cm-1(1.0), 269.6cm-1(0.34)
4.03 4.03 15.83 90 90 120 Cs 0.667 0.333 0.750 Cs 0.333 0.667 0.250 Dy 0.000 0.000 0.500 Dy 0.000 0.000 0.000 S 0.333 0.667 0.908 S 0.667 0.333 0.408 S 0.667 0.333 0.092 S 0.333 0.667 0.592
Below is a description of a material.
The chemical formula is: ScAgP2Se6. The Raman spectrum shows main peaks at: 107.3cm-1(0.04), 150.3cm-1(0.29), 207.5cm-1(1.0), 427.1cm-1(0.08), 470.1cm-1(0.2). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-13383
107.3cm-1(0.04), 150.3cm-1(0.29), 207.5cm-1(1.0), 427.1cm-1(0.08), 470.1cm-1(0.2)
6.40 6.40 13.40 90 90 120 P 0.667 0.333 0.667 P 0.667 0.333 0.833 P 0.333 0.667 0.333 P 0.333 0.667 0.167 Sc 0.000 0.000 0.250 Sc 0.000 0.000 0.750 Se 0.674 0.690 0.119 Se 0.016 0.690 0.381 Se 0.016 0.326 0.119 Se 0.326 0.310 0.881 Se 0.690 0.016 0.881 Se 0.326 0.016 0.619 Se 0.690 0.674 0.619 Se 0.984 0.310 0.619 Se 0...
Below is a description of a material.
The chemical formula is: TaNO. The Raman spectrum shows main peaks at: 131.2cm-1(0.16), 145.5cm-1(0.14), 183.7cm-1(0.06), 255.3cm-1(0.14), 365.1cm-1(0.04), 417.6cm-1(0.71), 431.9cm-1(0.44), 498.7cm-1(0.53), 651.5cm-1(1.0), 680.2cm-1(0.14), 732.7cm-1(0.37), 747.0cm-1(0.36), 828.1cm-1(0.04). Generate atomic structure des...
mp-4165
131.2cm-1(0.16), 145.5cm-1(0.14), 183.7cm-1(0.06), 255.3cm-1(0.14), 365.1cm-1(0.04), 417.6cm-1(0.71), 431.9cm-1(0.44), 498.7cm-1(0.53), 651.5cm-1(1.0), 680.2cm-1(0.14), 732.7cm-1(0.37), 747.0cm-1(0.36), 828.1cm-1(0.04)
4.96 5.03 5.18 90 99 90 N 0.941 0.744 0.981 N 0.059 0.244 0.519 N 0.059 0.256 0.019 N 0.941 0.756 0.481 O 0.563 0.327 0.346 O 0.437 0.827 0.154 O 0.437 0.673 0.654 O 0.563 0.173 0.846 Ta 0.794 0.454 0.715 Ta 0.206 0.954 0.785 Ta 0.206 0.546 0.285 Ta 0.794 0.046 0.215
Below is a description of a material.
The chemical formula is: SbO2. The Raman spectrum shows main peaks at: 83.4cm-1(0.07), 140.7cm-1(0.1), 202.8cm-1(1.0), 393.7cm-1(0.98), 451.0cm-1(0.24), 622.9cm-1(0.14), 713.6cm-1(0.12), 770.9cm-1(0.09). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-1819
83.4cm-1(0.07), 140.7cm-1(0.1), 202.8cm-1(1.0), 393.7cm-1(0.98), 451.0cm-1(0.24), 622.9cm-1(0.14), 713.6cm-1(0.12), 770.9cm-1(0.09)
6.50 6.50 5.40 103 103 44 O 0.506 0.681 0.468 O 0.319 0.494 0.032 O 0.494 0.319 0.532 O 0.681 0.506 0.968 O 0.133 0.243 0.670 O 0.757 0.867 0.830 O 0.867 0.757 0.330 O 0.243 0.133 0.170 Sb 0.279 0.721 0.750 Sb 0.721 0.279 0.250 Sb 0.500 0.000 0.500 Sb 0.000 0.500 1.000
Below is a description of a material.
The chemical formula is: Na2S. 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-648
188.4cm-1(1.0)
4.60 4.60 4.60 60 60 60 Na 0.750 0.750 0.750 Na 0.250 0.250 0.250 S 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: La3SiAgS7. The Raman spectrum shows main peaks at: 93.0cm-1(0.4), 112.1cm-1(0.35), 140.7cm-1(1.0), 178.9cm-1(0.92), 193.2cm-1(0.69), 221.9cm-1(0.14), 274.4cm-1(0.66), 303.0cm-1(0.69), 379.4cm-1(0.1), 498.7cm-1(0.63). Generate atomic structure description with lattice lengths, angles, coordinate...
mp-17719
93.0cm-1(0.4), 112.1cm-1(0.35), 140.7cm-1(1.0), 178.9cm-1(0.92), 193.2cm-1(0.69), 221.9cm-1(0.14), 274.4cm-1(0.66), 303.0cm-1(0.69), 379.4cm-1(0.1), 498.7cm-1(0.63)
10.31 10.31 5.75 90 90 120 Si 0.333 0.667 0.203 Si 0.667 0.333 0.703 S 0.333 0.667 0.837 S 0.667 0.333 0.337 S 0.591 0.476 0.846 S 0.115 0.591 0.346 S 0.476 0.885 0.346 S 0.524 0.115 0.846 S 0.089 0.266 0.106 S 0.823 0.089 0.606 S 0.266 0.177 0.606 S 0.734 0.823 0.106 S 0.177 0.911 0.106 S 0.911 0.734 0.606 S 0.409 0.5...
Below is a description of a material.
The chemical formula is: YBr3. The Raman spectrum shows main peaks at: 97.7cm-1(0.07), 155.0cm-1(1.0), 202.8cm-1(0.31). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-754815
97.7cm-1(0.07), 155.0cm-1(1.0), 202.8cm-1(0.31)
7.08 7.08 6.98 99 99 119 Y 0.833 0.167 0.000 Y 0.167 0.833 0.000 Br 0.422 0.063 0.759 Br 0.063 0.422 0.759 Br 0.217 0.217 0.244 Br 0.783 0.783 0.756 Br 0.937 0.578 0.241 Br 0.578 0.937 0.241
Below is a description of a material.
The chemical formula is: HgO. The Raman spectrum shows main peaks at: 374.6cm-1(1.0), 431.9cm-1(0.07), 560.8cm-1(0.27). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7826
374.6cm-1(1.0), 431.9cm-1(0.07), 560.8cm-1(0.27)
3.60 3.60 8.71 90 90 120 O 0.532 0.000 0.333 O 0.000 0.532 0.667 O 0.468 0.468 0.000 Hg 0.249 0.000 0.833 Hg 0.000 0.249 0.167 Hg 0.751 0.751 0.500
Below is a description of a material.
The chemical formula is: NaDyO2. The Raman spectrum shows main peaks at: 116.8cm-1(0.08), 198.0cm-1(0.06), 350.8cm-1(0.08), 398.5cm-1(1.0), 408.0cm-1(0.91). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-755883
116.8cm-1(0.08), 198.0cm-1(0.06), 350.8cm-1(0.08), 398.5cm-1(1.0), 408.0cm-1(0.91)
6.06 6.06 6.06 135 135 64 Na 0.750 0.250 0.500 Na 0.000 1.000 1.000 Dy 0.250 0.750 0.500 Dy 0.500 0.500 -0.000 O 0.721 0.721 -0.000 O 0.029 0.529 0.500 O 0.471 0.971 0.500 O 0.279 0.279 -0.000
Below is a description of a material.
The chemical formula is: Ca2B2O5. The Raman spectrum shows main peaks at: 178.9cm-1(0.09), 212.3cm-1(0.13), 269.6cm-1(0.66), 288.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3859
178.9cm-1(0.09), 212.3cm-1(0.13), 269.6cm-1(0.66), 288.7cm-1(1.0)
7.14 5.16 11.47 90 93 90 B 0.338 0.561 0.911 B 0.662 0.061 0.589 B 0.662 0.439 0.089 B 0.338 0.939 0.411 B 0.154 0.424 0.096 B 0.846 0.924 0.404 B 0.846 0.576 0.904 B 0.154 0.076 0.596 O 0.228 0.096 0.485 O 0.772 0.596 0.015 O 0.772 0.904 0.515 O 0.228 0.404 0.985 O 0.356 0.822 0.929 O 0.644 0.322 0.571 O 0.644 0.178 0...
Below is a description of a material.
The chemical formula is: Na3IrN6O12. The Raman spectrum shows main peaks at: 169.3cm-1(0.35), 207.5cm-1(0.08), 279.1cm-1(0.22), 293.5cm-1(0.15), 326.9cm-1(0.68), 556.0cm-1(0.31), 828.1cm-1(0.17), 856.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22102
169.3cm-1(0.35), 207.5cm-1(0.08), 279.1cm-1(0.22), 293.5cm-1(0.15), 326.9cm-1(0.68), 556.0cm-1(0.31), 828.1cm-1(0.17), 856.8cm-1(1.0)
6.75 6.75 6.75 72 72 72 N 0.799 0.174 0.799 N 0.799 0.799 0.174 N 0.174 0.799 0.799 N 0.826 0.201 0.201 N 0.201 0.826 0.201 N 0.201 0.201 0.826 O 0.912 0.283 0.283 O 0.088 0.717 0.717 O 0.717 0.717 0.088 O 0.717 0.088 0.717 O 0.242 0.626 0.242 O 0.242 0.242 0.626 O 0.626 0.242 0.242 O 0.374 0.758 0.758 O 0.758 0.374 0....
Below is a description of a material.
The chemical formula is: LiLuF4. The Raman spectrum shows main peaks at: 145.5cm-1(0.69), 188.4cm-1(0.23), 198.0cm-1(0.2), 226.6cm-1(0.32), 245.7cm-1(0.27), 269.6cm-1(1.0), 279.1cm-1(0.66). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-561430
145.5cm-1(0.69), 188.4cm-1(0.23), 198.0cm-1(0.2), 226.6cm-1(0.32), 245.7cm-1(0.27), 269.6cm-1(1.0), 279.1cm-1(0.66)
6.29 6.29 5.07 113 113 110 Li 0.875 0.125 0.250 Li 0.125 0.875 0.750 Lu 0.625 0.375 0.750 Lu 0.375 0.625 0.250 F 0.037 0.624 0.866 F 0.672 0.759 0.796 F 0.241 0.328 0.704 F 0.963 0.376 0.134 F 0.759 0.672 0.296 F 0.328 0.241 0.204 F 0.624 0.037 0.366 F 0.376 0.963 0.634
Below is a description of a material.
The chemical formula is: CaMgSi2O6. The Raman spectrum shows main peaks at: 317.3cm-1(0.1), 350.8cm-1(0.04), 379.4cm-1(0.08), 532.2cm-1(0.03), 637.2cm-1(0.43), 847.2cm-1(0.03), 985.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6766
317.3cm-1(0.1), 350.8cm-1(0.04), 379.4cm-1(0.08), 532.2cm-1(0.03), 637.2cm-1(0.43), 847.2cm-1(0.03), 985.7cm-1(1.0)
6.61 6.61 5.27 101 101 84 O 0.667 0.630 0.503 O 0.370 0.333 0.997 O 0.333 0.370 0.497 O 0.630 0.667 0.003 O 0.890 0.385 0.176 O 0.615 0.110 0.324 O 0.110 0.615 0.824 O 0.385 0.890 0.676 O 0.796 0.974 0.857 O 0.026 0.204 0.643 O 0.204 0.026 0.143 O 0.974 0.796 0.357 Mg 0.091 0.909 0.750 Mg 0.909 0.091 0.250 Si 0.381 0.1...
Below is a description of a material.
The chemical formula is: Cs2ZrSe3. 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-9856
59.5cm-1(1.0)
8.04 8.04 7.07 90 90 71 Se 0.345 0.655 0.750 Se 0.655 0.345 0.250 Se 0.138 0.138 0.500 Se 0.138 0.138 0.000 Se 0.862 0.862 0.500 Se 0.862 0.862 0.000 Zr 0.917 0.083 0.250 Zr 0.083 0.917 0.750 Cs 0.491 0.818 0.250 Cs 0.509 0.182 0.750 Cs 0.818 0.491 0.750 Cs 0.182 0.509 0.250
Below is a description of a material.
The chemical formula is: CsS. The Raman spectrum shows main peaks at: 64.3cm-1(0.48), 112.1cm-1(1.0), 135.9cm-1(0.58), 484.4cm-1(0.44). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29266
64.3cm-1(0.48), 112.1cm-1(1.0), 135.9cm-1(0.58), 484.4cm-1(0.44)
6.25 6.25 6.25 131 109 90 S 0.145 0.000 0.145 S 0.855 0.000 0.855 Cs 0.232 0.732 0.500 Cs 0.768 0.268 0.500
Below is a description of a material.
The chemical formula is: NdO2. The Raman spectrum shows main peaks at: 317.3cm-1(0.03), 436.7cm-1(0.08), 852.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-31049
317.3cm-1(0.03), 436.7cm-1(0.08), 852.0cm-1(1.0)
3.89 3.89 6.44 96 96 62 O 0.153 0.153 0.358 O 0.847 0.847 0.642 O 0.422 0.422 0.073 O 0.578 0.578 0.927 Nd 0.198 0.198 0.731 Nd 0.802 0.802 0.269
Below is a description of a material.
The chemical formula is: K3ScSi2O7. The Raman spectrum shows main peaks at: 183.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-557577
183.7cm-1(1.0)
5.63 5.63 13.75 90 90 120 K 0.333 0.667 0.592 K 0.000 0.000 0.750 K 0.667 0.333 0.408 K 0.333 0.667 0.908 K 0.667 0.333 0.092 K 0.000 0.000 0.250 Sc 0.000 0.000 0.500 Sc 0.000 0.000 0.000 Si 0.333 0.667 0.371 Si 0.667 0.333 0.629 Si 0.667 0.333 0.871 Si 0.333 0.667 0.129 O 0.349 0.174 0.592 O 0.826 0.651 0.908 O 0.174 ...
Below is a description of a material.
The chemical formula is: Sr2Nb2O7. The Raman spectrum shows main peaks at: 174.1cm-1(0.05), 207.5cm-1(0.08), 274.4cm-1(0.14), 317.3cm-1(0.09), 412.8cm-1(0.03), 575.1cm-1(0.36), 603.8cm-1(0.08), 670.6cm-1(0.2), 823.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types...
mp-3870
174.1cm-1(0.05), 207.5cm-1(0.08), 274.4cm-1(0.14), 317.3cm-1(0.09), 412.8cm-1(0.03), 575.1cm-1(0.36), 603.8cm-1(0.08), 670.6cm-1(0.2), 823.4cm-1(1.0)
13.61 13.61 5.72 90 90 163 O 0.452 0.548 0.946 O 0.548 0.452 0.446 O 0.908 0.092 0.665 O 0.092 0.908 0.165 O 0.799 0.201 0.765 O 0.201 0.799 0.265 O 0.215 0.785 0.785 O 0.785 0.215 0.285 O 0.992 0.008 0.228 O 0.008 0.992 0.728 O 0.889 0.111 0.177 O 0.111 0.889 0.677 O 0.349 0.651 0.466 O 0.651 0.349 0.966 Sr 0.291 0.70...
Below is a description of a material.
The chemical formula is: Cs2ZrCl6. The Raman spectrum shows main peaks at: 150.3cm-1(0.64), 317.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-638729
150.3cm-1(0.64), 317.3cm-1(1.0)
7.31 7.31 7.31 60 60 60 Cs 0.750 0.750 0.750 Cs 0.250 0.250 0.250 Zr 0.000 0.000 0.000 Cl 0.238 0.238 0.762 Cl 0.238 0.762 0.238 Cl 0.762 0.238 0.762 Cl 0.762 0.762 0.238 Cl 0.238 0.762 0.762 Cl 0.762 0.238 0.238
Below is a description of a material.
The chemical formula is: BaNaP3H3N3O6. The Raman spectrum shows main peaks at: 164.6cm-1(0.03), 274.4cm-1(0.09), 298.2cm-1(0.07), 341.2cm-1(0.21), 455.8cm-1(0.69), 470.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-866302
164.6cm-1(0.03), 274.4cm-1(0.09), 298.2cm-1(0.07), 341.2cm-1(0.21), 455.8cm-1(0.69), 470.1cm-1(1.0)
7.47 7.47 7.92 108 108 87 Ba 0.568 0.568 0.307 Ba 0.432 0.432 0.693 Na 0.820 0.180 0.500 Na 0.180 0.820 0.500 P 0.655 0.939 0.761 P 0.061 0.345 0.239 P 0.345 0.061 0.239 P 0.939 0.655 0.761 P 0.802 0.802 0.085 P 0.198 0.198 0.915 H 0.939 0.939 0.703 H 0.061 0.061 0.297 H 0.745 0.110 0.080 H 0.890 0.255 0.920 H 0.255 0....
Below is a description of a material.
The chemical formula is: Na3BiO4. The Raman spectrum shows main peaks at: 412.8cm-1(0.04), 470.1cm-1(0.12), 570.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-27345
412.8cm-1(0.04), 470.1cm-1(0.12), 570.4cm-1(1.0)
5.88 6.72 5.68 90 109 90 O 0.237 0.653 0.469 O 0.763 0.653 0.031 O 0.763 0.347 0.531 O 0.237 0.347 0.969 O 0.210 0.899 0.999 O 0.790 0.899 0.501 O 0.210 0.101 0.499 O 0.790 0.101 0.001 Na -0.000 0.382 0.250 Na 0.500 0.397 0.750 Na 0.500 0.130 0.250 Na 0.500 0.870 0.750 Na -0.000 0.618 0.750 Na 0.500 0.603 0.250 Bi -0.0...
Below is a description of a material.
The chemical formula is: ScPO4. The Raman spectrum shows main peaks at: 178.9cm-1(0.03), 241.0cm-1(0.07), 322.1cm-1(0.32), 455.8cm-1(0.4), 560.8cm-1(0.06), 985.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4200
178.9cm-1(0.03), 241.0cm-1(0.07), 322.1cm-1(0.32), 455.8cm-1(0.4), 560.8cm-1(0.06), 985.7cm-1(1.0)
5.48 5.48 5.48 106 106 116 O 0.239 0.920 0.319 O 0.670 0.489 0.819 O 0.670 0.851 0.181 O 0.601 0.920 0.681 O 0.080 0.761 0.681 O 0.511 0.330 0.181 O 0.149 0.330 0.819 O 0.080 0.399 0.319 P 0.500 0.500 0.000 P 0.250 0.750 0.500 Sc 0.750 0.250 0.500 Sc 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: SbI3. The Raman spectrum shows main peaks at: 107.3cm-1(1.0), 140.7cm-1(0.39). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-569224
107.3cm-1(1.0), 140.7cm-1(0.39)
7.36 12.85 7.41 90 108 90 Sb 0.500 0.333 0.500 Sb 0.500 0.167 0.000 Sb 0.500 0.833 1.000 Sb 0.500 0.667 0.500 I 0.759 0.500 0.738 I 0.753 0.329 0.252 I 0.753 0.171 0.752 I 0.247 0.171 0.249 I 0.753 0.829 0.751 I 0.247 0.329 0.749 I 0.241 0.500 0.262 I 0.759 1.000 0.238 I 0.241 0.000 0.762 I 0.753 0.671 0.251 I 0.247 0....
Below is a description of a material.
The chemical formula is: Tl2TeS3. The Raman spectrum shows main peaks at: 112.1cm-1(0.13), 140.7cm-1(0.06), 169.3cm-1(0.05), 274.4cm-1(0.57), 303.0cm-1(0.17), 326.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17172
112.1cm-1(0.13), 140.7cm-1(0.06), 169.3cm-1(0.05), 274.4cm-1(0.57), 303.0cm-1(0.17), 326.9cm-1(1.0)
7.74 13.41 5.95 90 90 90 S 0.443 0.390 0.333 S 0.057 0.610 0.833 S 0.943 0.110 0.167 S 0.557 0.890 0.667 S 0.557 0.610 0.667 S 0.943 0.390 0.167 S 0.057 0.890 0.833 S 0.577 0.250 0.843 S 0.423 0.750 0.157 S 0.077 0.250 0.657 S 0.923 0.750 0.343 S 0.443 0.110 0.333 Te 0.631 0.250 0.238 Te 0.131 0.250 0.262 Te 0.869 0.75...
Below is a description of a material.
The chemical formula is: Na3BiO4. The Raman spectrum shows main peaks at: 546.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-752910
546.5cm-1(1.0)
5.78 5.78 3.31 90 90 108 Na 0.500 1.000 0.500 Na 0.500 0.500 0.000 Na 0.000 0.500 0.500 Bi 0.000 1.000 0.000 O 0.777 0.777 0.500 O 0.782 0.218 0.000 O 0.223 0.223 0.500 O 0.218 0.782 0.000
Below is a description of a material.
The chemical formula is: Er2SiO5. The Raman spectrum shows main peaks at: 121.6cm-1(0.06), 155.0cm-1(0.12), 174.1cm-1(0.18), 202.8cm-1(0.34), 226.6cm-1(0.16), 260.1cm-1(0.16), 298.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-555983
121.6cm-1(0.06), 155.0cm-1(0.12), 174.1cm-1(0.18), 202.8cm-1(0.34), 226.6cm-1(0.16), 260.1cm-1(0.16), 298.2cm-1(1.0)
7.90 7.90 10.23 118 118 49 Er 0.767 0.512 0.834 Er 0.292 0.779 0.964 Er 0.233 0.488 0.166 Er 0.512 0.767 0.334 Er 0.488 0.233 0.666 Er 0.708 0.221 0.036 Er 0.779 0.292 0.464 Er 0.221 0.708 0.536 Si 0.090 0.274 0.309 Si 0.910 0.726 0.691 Si 0.726 0.910 0.191 Si 0.274 0.090 0.809 O 0.850 0.553 0.674 O 0.590 0.174 0.180 O...
Below is a description of a material.
The chemical formula is: K6Cd4Sn3Se13. The Raman spectrum shows main peaks at: 69.1cm-1(0.15), 88.2cm-1(0.26), 112.1cm-1(0.42), 159.8cm-1(1.0), 174.1cm-1(0.64), 183.7cm-1(0.69). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6296
69.1cm-1(0.15), 88.2cm-1(0.26), 112.1cm-1(0.42), 159.8cm-1(1.0), 174.1cm-1(0.64), 183.7cm-1(0.69)
10.00 10.00 10.00 95 95 95 K 0.361 0.361 0.797 K 0.361 0.797 0.361 K 0.797 0.361 0.361 K 0.576 0.007 0.007 K 0.007 0.007 0.576 K 0.007 0.576 0.007 Se 0.389 0.683 0.980 Se 0.685 0.685 0.685 Se 0.565 0.565 0.269 Se 0.269 0.565 0.565 Se 0.565 0.269 0.565 Se 0.065 0.818 0.818 Se 0.818 0.065 0.818 Se 0.818 0.818 0.065 Se 0....
Below is a description of a material.
The chemical formula is: Na3GaS3. 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-18165
140.7cm-1(1.0)
7.12 6.89 14.41 90 118 90 Na 0.935 0.465 0.210 Na 0.065 0.965 0.290 Na 0.065 0.535 0.790 Na 0.935 0.035 0.710 Na 0.729 0.504 0.390 Na 0.271 0.004 0.110 Na 0.271 0.496 0.610 Na 0.729 0.996 0.890 Na 0.310 0.503 0.102 Na 0.690 0.003 0.398 Na 0.690 0.497 0.898 Na 0.310 0.997 0.602 S 0.050 0.257 0.927 S 0.050 0.243 0.427 S ...
Below is a description of a material.
The chemical formula is: CaZnSiH2O5. The Raman spectrum shows main peaks at: 126.4cm-1(0.03), 241.0cm-1(0.11), 260.1cm-1(0.16), 317.3cm-1(0.09), 379.4cm-1(0.25), 484.4cm-1(0.04), 536.9cm-1(0.24), 813.8cm-1(1.0), 842.5cm-1(0.48), 856.8cm-1(0.44), 885.4cm-1(0.36), 952.3cm-1(0.44). Generate atomic structure description wi...
mp-696853
126.4cm-1(0.03), 241.0cm-1(0.11), 260.1cm-1(0.16), 317.3cm-1(0.09), 379.4cm-1(0.25), 484.4cm-1(0.04), 536.9cm-1(0.24), 813.8cm-1(1.0), 842.5cm-1(0.48), 856.8cm-1(0.44), 885.4cm-1(0.36), 952.3cm-1(0.44)
8.32 8.32 5.40 93 93 144 Ca 0.928 0.785 0.145 Ca 0.785 0.928 0.645 Zn 0.256 0.756 0.506 Zn 0.756 0.256 0.006 Si 0.379 0.654 0.026 Si 0.654 0.379 0.526 H 0.067 0.234 0.218 H 0.234 0.067 0.718 H 0.318 0.340 0.397 H 0.340 0.318 0.897 O 0.104 0.186 0.358 O 0.186 0.104 0.858 O 0.327 0.042 0.463 O 0.042 0.327 0.963 O 0.434 0...
Below is a description of a material.
The chemical formula is: RbGeBiS4. The Raman spectrum shows main peaks at: 112.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-559227
112.1cm-1(1.0)
6.55 6.74 17.93 90 107 90 Rb 0.728 0.252 0.467 Rb 0.272 0.752 0.033 Rb 0.272 0.748 0.533 Rb 0.728 0.248 0.967 Ge 0.788 0.768 0.338 Ge 0.212 0.268 0.162 Ge 0.212 0.232 0.662 Ge 0.788 0.732 0.838 Bi 0.765 0.217 0.222 Bi 0.765 0.283 0.722 Bi 0.235 0.717 0.278 Bi 0.235 0.783 0.778 S 0.028 0.491 0.861 S 0.418 0.258 0.086 S ...
Below is a description of a material.
The chemical formula is: TbCuPbSe3. The Raman spectrum shows main peaks at: 54.8cm-1(0.24), 73.9cm-1(0.32), 93.0cm-1(0.27), 150.3cm-1(0.94), 164.6cm-1(1.0), 178.9cm-1(0.89), 188.4cm-1(0.7). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-601286
54.8cm-1(0.24), 73.9cm-1(0.32), 93.0cm-1(0.27), 150.3cm-1(0.94), 164.6cm-1(1.0), 178.9cm-1(0.89), 188.4cm-1(0.7)
10.49 4.01 13.38 90 90 90 Tb 0.981 0.250 0.757 Tb 0.519 0.750 0.257 Tb 0.481 0.250 0.743 Tb 0.019 0.750 0.243 Cu 0.237 0.750 0.721 Cu 0.263 0.250 0.221 Cu 0.737 0.750 0.779 Cu 0.763 0.250 0.279 Pb 0.223 0.250 0.506 Pb 0.777 0.750 0.494 Pb 0.277 0.750 0.006 Pb 0.723 0.250 0.994 Se 0.952 0.250 0.387 Se 0.913 0.750 0.897 ...
Below is a description of a material.
The chemical formula is: SmOF. The Raman spectrum shows main peaks at: 102.5cm-1(0.05), 188.4cm-1(0.08), 283.9cm-1(0.08), 446.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9488
102.5cm-1(0.05), 188.4cm-1(0.08), 283.9cm-1(0.08), 446.2cm-1(1.0)
6.81 6.81 6.81 33 33 33 O 0.878 0.878 0.878 O 0.122 0.122 0.122 F 0.370 0.370 0.370 F 0.630 0.630 0.630 Sm 0.758 0.758 0.758 Sm 0.242 0.242 0.242
Below is a description of a material.
The chemical formula is: K2ScSi4O10F. The Raman spectrum shows main peaks at: 121.6cm-1(0.1), 155.0cm-1(0.11), 193.2cm-1(0.38), 293.5cm-1(1.0), 312.6cm-1(0.64). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-557777
121.6cm-1(0.1), 155.0cm-1(0.11), 193.2cm-1(0.38), 293.5cm-1(1.0), 312.6cm-1(0.64)
8.95 8.95 8.95 102 102 125 K 0.317 0.682 0.999 K 0.682 0.683 0.365 K 0.683 0.318 0.001 K 0.318 0.317 0.635 Sc 0.755 0.755 -0.000 Sc 0.245 0.245 -0.000 Si 0.820 0.122 0.325 Si 0.797 0.495 0.675 Si 0.878 0.203 0.698 Si 0.505 0.180 0.302 Si 0.203 0.505 0.325 Si 0.122 0.797 0.302 Si 0.495 0.820 0.698 Si 0.180 0.878 0.675 O...
Below is a description of a material.
The chemical formula is: SiC. The Raman spectrum shows main peaks at: 474.9cm-1(0.09), 599.0cm-1(0.03), 766.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-567551
474.9cm-1(0.09), 599.0cm-1(0.03), 766.1cm-1(1.0)
3.08 3.08 40.31 90 90 120 Si 0.333 0.667 0.187 Si 0.333 0.667 0.438 Si 0.000 0.000 0.625 Si 0.667 0.333 0.063 Si 0.667 0.333 0.938 Si 0.000 0.000 0.750 Si 0.000 0.000 0.125 Si 0.667 0.333 0.313 Si 0.667 0.333 0.500 Si 0.333 0.667 0.563 Si 0.333 0.667 0.000 Si 0.000 0.000 0.250 Si 0.667 0.333 0.687 Si 0.000 0.000 0.375 ...
Below is a description of a material.
The chemical formula is: TaCu3S4. The Raman spectrum shows main peaks at: 121.6cm-1(0.05), 274.4cm-1(0.22), 412.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-10748
121.6cm-1(0.05), 274.4cm-1(0.22), 412.8cm-1(1.0)
5.42 5.42 5.42 90 90 90 S 0.246 0.754 0.754 S 0.754 0.754 0.246 S 0.754 0.246 0.754 S 0.246 0.246 0.246 Cu 0.000 0.000 0.500 Cu 0.000 0.500 0.000 Cu 0.500 0.000 0.000 Ta 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: NaNO2. The Raman spectrum shows main peaks at: 126.4cm-1(0.26), 193.2cm-1(0.03), 250.5cm-1(0.23), 813.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-2964
126.4cm-1(0.26), 193.2cm-1(0.03), 250.5cm-1(0.23), 813.8cm-1(1.0)
4.25 4.25 4.25 130 100 99 N 0.375 0.875 0.500 O 0.696 1.000 0.696 O 0.303 1.000 0.304 Na 0.914 0.414 0.500
Below is a description of a material.
The chemical formula is: RbSm2CuS4. The Raman spectrum shows main peaks at: 69.1cm-1(0.06), 107.3cm-1(0.24), 121.6cm-1(0.47), 250.5cm-1(1.0), 307.8cm-1(0.66). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-10835
69.1cm-1(0.06), 107.3cm-1(0.24), 121.6cm-1(0.47), 250.5cm-1(1.0), 307.8cm-1(0.66)
7.19 7.19 13.76 90 90 147 S 0.000 0.000 0.500 S 0.000 0.000 0.000 S 0.424 0.576 0.250 S 0.576 0.424 0.750 S 0.740 0.260 0.388 S 0.260 0.740 0.888 S 0.260 0.740 0.612 S 0.740 0.260 0.112 Cu 0.165 0.835 0.750 Cu 0.835 0.165 0.250 Rb 0.106 0.894 0.250 Rb 0.894 0.106 0.750 Sm 0.634 0.366 0.939 Sm 0.366 0.634 0.439 Sm 0.634...
Below is a description of a material.
The chemical formula is: CsLi5B2O6. The Raman spectrum shows main peaks at: 107.3cm-1(0.03), 159.8cm-1(0.06), 188.4cm-1(0.04), 236.2cm-1(0.07), 293.5cm-1(0.05), 355.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-555082
107.3cm-1(0.03), 159.8cm-1(0.06), 188.4cm-1(0.04), 236.2cm-1(0.07), 293.5cm-1(0.05), 355.5cm-1(1.0)
7.50 7.50 7.95 121 121 78 Cs 0.684 0.316 0.750 Cs 0.316 0.684 0.250 Li 0.737 0.469 0.230 Li 0.927 0.296 0.462 Li 0.263 0.531 0.770 Li 0.531 0.263 0.270 Li 0.000 0.000 0.000 Li 0.073 0.704 0.538 Li 0.469 0.737 0.730 Li 0.296 0.927 0.962 Li 1.000 1.000 0.500 Li 0.704 0.073 0.038 B 0.312 0.169 0.811 B 0.169 0.312 0.311 B ...
Below is a description of a material.
The chemical formula is: KGaS2. The Raman spectrum shows main peaks at: 121.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17650
121.6cm-1(1.0)
7.35 7.35 14.84 97 97 89 S 0.430 0.055 0.750 S 0.055 0.430 0.250 S 0.642 0.268 0.569 S 0.268 0.642 0.069 S 0.945 0.570 0.750 S 0.570 0.945 0.250 S 0.268 0.143 0.072 S 0.143 0.268 0.572 S 0.570 0.430 0.250 S 0.430 0.570 0.750 S 0.732 0.358 0.931 S 0.945 0.055 0.750 S 0.857 0.732 0.428 S 0.732 0.857 0.928 S 0.055 0.945 0...
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-568289
107.3cm-1(1.0)
20.69 20.69 20.69 11 11 11 Cd 0.444 0.444 0.444 Cd 0.000 1.000 0.000 Cd 0.556 0.556 0.556 I 0.361 0.361 0.361 I 0.639 0.639 0.639 I 0.139 0.139 0.139 I 0.861 0.861 0.861 I 0.250 0.250 0.250 I 0.750 0.750 0.750
Below is a description of a material.
The chemical formula is: BaCO3. The Raman spectrum shows main peaks at: 159.8cm-1(0.4), 198.0cm-1(1.0), 665.8cm-1(0.54). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4559
159.8cm-1(0.4), 198.0cm-1(1.0), 665.8cm-1(0.54)
4.32 4.32 4.32 76 76 76 C 0.532 0.532 0.532 O 0.395 0.816 0.395 O 0.816 0.395 0.395 O 0.395 0.395 0.816 Ba 0.975 0.975 0.975
Below is a description of a material.
The chemical formula is: Li2ZnI4. The Raman spectrum shows main peaks at: 54.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23497
54.8cm-1(1.0)
14.58 8.50 6.90 90 90 90 Li 0.000 0.000 0.000 Li 0.500 0.000 0.500 Li 0.000 0.500 0.000 Li 0.500 0.500 0.500 Li 0.262 0.750 0.998 Li 0.238 0.250 0.498 Li 0.738 0.250 0.002 Li 0.762 0.750 0.502 Zn 0.086 0.750 0.598 Zn 0.414 0.250 0.098 Zn 0.914 0.250 0.402 Zn 0.586 0.750 0.902 I 0.089 0.750 0.225 I 0.411 0.250 0.725 I 0...
Below is a description of a material.
The chemical formula is: Cs2TiAg2S4. The Raman spectrum shows main peaks at: 131.2cm-1(0.05), 202.8cm-1(0.27), 269.6cm-1(0.4), 360.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-10488
131.2cm-1(0.05), 202.8cm-1(0.27), 269.6cm-1(0.4), 360.3cm-1(1.0)
5.93 5.93 13.57 90 90 90 S 0.718 0.718 0.649 S 0.282 0.282 0.649 S 0.718 0.718 0.351 S 0.718 0.282 0.149 S 0.282 0.718 0.851 S 0.282 0.282 0.351 S 0.282 0.718 0.149 S 0.718 0.282 0.851 Ti 0.500 0.500 0.750 Ti 0.500 0.500 0.250 Ag 0.000 0.500 0.750 Ag 0.500 0.000 0.750 Ag 0.000 0.500 0.250 Ag 0.500 0.000 0.250 Cs 0.768 ...
Below is a description of a material.
The chemical formula is: Li3BN2. The Raman spectrum shows main peaks at: 126.4cm-1(0.44), 202.8cm-1(0.12), 365.1cm-1(0.82), 427.1cm-1(0.4), 479.6cm-1(0.41), 584.7cm-1(0.26), 613.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5914
126.4cm-1(0.44), 202.8cm-1(0.12), 365.1cm-1(0.82), 427.1cm-1(0.4), 479.6cm-1(0.41), 584.7cm-1(0.26), 613.3cm-1(1.0)
6.88 6.88 6.88 123 123 84 Li 0.374 0.374 1.000 Li 0.124 0.624 0.500 Li 0.376 0.876 0.500 Li 0.626 0.626 1.000 Li 0.225 0.225 0.450 Li 0.525 0.475 0.500 Li 0.975 0.025 0.500 Li 0.775 0.775 0.550 Li 0.525 0.025 0.050 Li 0.225 0.775 1.000 Li 0.775 0.225 1.000 Li 0.975 0.475 0.950 B 0.146 0.146 1.000 B 0.896 0.396 0.500 B ...
Below is a description of a material.
The chemical formula is: GeBi2O5. The Raman spectrum shows main peaks at: 83.4cm-1(1.0), 131.2cm-1(0.41), 155.0cm-1(0.77), 178.9cm-1(0.24), 202.8cm-1(0.45), 231.4cm-1(0.76). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23553
83.4cm-1(1.0), 131.2cm-1(0.41), 155.0cm-1(0.77), 178.9cm-1(0.24), 202.8cm-1(0.45), 231.4cm-1(0.76)
11.04 3.94 10.86 90 90 90 O 0.248 0.750 0.866 O 0.752 0.250 0.134 O 0.252 0.250 0.366 O 0.748 0.750 0.634 O 0.440 0.750 0.311 O 0.560 0.250 0.689 O 0.060 0.250 0.811 O 0.940 0.750 0.189 O 0.252 0.750 0.521 O 0.748 0.250 0.479 O 0.248 0.250 0.021 O 0.752 0.750 0.979 O 0.313 0.250 0.732 O 0.687 0.750 0.268 O 0.187 0.750 ...
Below is a description of a material.
The chemical formula is: Cd3SiO5. The Raman spectrum shows main peaks at: 150.3cm-1(0.1), 183.7cm-1(0.03), 317.3cm-1(0.03), 417.6cm-1(0.07), 431.9cm-1(0.09), 832.9cm-1(1.0), 871.1cm-1(0.65). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-13820
150.3cm-1(0.1), 183.7cm-1(0.03), 317.3cm-1(0.03), 417.6cm-1(0.07), 431.9cm-1(0.09), 832.9cm-1(1.0), 871.1cm-1(0.65)
6.82 6.82 5.02 90 90 90 O 0.000 0.500 0.395 O 0.500 0.000 0.605 O 0.309 0.500 0.800 O 0.691 0.500 0.800 O 0.000 0.191 0.800 O 0.000 0.809 0.800 O 0.500 0.309 0.200 O 0.191 0.000 0.200 O 0.500 0.691 0.200 O 0.809 0.000 0.200 Si 0.000 0.000 0.000 Si 0.500 0.500 0.000 Cd 0.000 0.500 0.969 Cd 0.500 0.000 0.031 Cd 0.250 0.2...
Below is a description of a material.
The chemical formula is: Ba2CdSe3. The Raman spectrum shows main peaks at: 88.2cm-1(0.14), 112.1cm-1(0.22), 135.9cm-1(0.3), 150.3cm-1(0.14), 188.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-16870
88.2cm-1(0.14), 112.1cm-1(0.22), 135.9cm-1(0.3), 150.3cm-1(0.14), 188.4cm-1(1.0)
9.20 4.48 17.80 90 90 90 Se 0.986 0.250 0.096 Se 0.014 0.750 0.904 Se 0.486 0.250 0.404 Se 0.514 0.750 0.596 Se 0.115 0.250 0.572 Se 0.885 0.750 0.428 Se 0.615 0.250 0.928 Se 0.189 0.750 0.278 Se 0.311 0.250 0.778 Se 0.689 0.750 0.222 Se 0.811 0.250 0.722 Se 0.385 0.750 0.072 Cd 0.125 0.750 0.134 Cd 0.625 0.750 0.366 C...
Below is a description of a material.
The chemical formula is: RbCuO. The Raman spectrum shows main peaks at: 83.4cm-1(0.26), 112.1cm-1(1.0), 150.3cm-1(0.18), 174.1cm-1(0.33), 226.6cm-1(0.57), 536.9cm-1(0.59), 570.4cm-1(0.36), 613.3cm-1(0.47). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7470
83.4cm-1(0.26), 112.1cm-1(1.0), 150.3cm-1(0.18), 174.1cm-1(0.33), 226.6cm-1(0.57), 536.9cm-1(0.59), 570.4cm-1(0.36), 613.3cm-1(0.47)
7.26 7.26 7.26 99 99 132 O 1.000 0.273 0.273 O 0.727 0.000 0.727 O 0.273 0.000 0.273 O 1.000 0.727 0.727 Cu 0.136 0.864 0.000 Cu 0.864 0.136 1.000 Cu 0.864 0.864 0.729 Cu 0.136 0.136 0.271 Rb 0.198 0.500 0.698 Rb 0.500 0.198 0.698 Rb 0.802 0.500 0.302 Rb 0.500 0.802 0.302
Below is a description of a material.
The chemical formula is: BeSiN2. The Raman spectrum shows main peaks at: 527.4cm-1(0.03), 651.5cm-1(0.18), 670.6cm-1(0.22), 704.0cm-1(1.0), 747.0cm-1(0.26), 875.9cm-1(0.31). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7913
527.4cm-1(0.03), 651.5cm-1(0.18), 670.6cm-1(0.22), 704.0cm-1(1.0), 747.0cm-1(0.26), 875.9cm-1(0.31)
4.98 5.74 4.68 90 90 90 Be 0.083 0.625 1.000 Be 0.917 0.375 0.500 Be 0.417 0.125 0.500 Be 0.583 0.875 1.000 N 0.584 0.873 0.378 N 0.080 0.123 0.375 N 0.416 0.127 0.878 N 0.916 0.373 0.878 N 0.420 0.623 0.875 N 0.920 0.877 0.875 N 0.580 0.377 0.375 N 0.084 0.627 0.378 Si 0.086 0.125 0.999 Si 0.586 0.375 0.999 Si 0.414 0...
Below is a description of a material.
The chemical formula is: ScBrO. The Raman spectrum shows main peaks at: 135.9cm-1(0.57), 250.5cm-1(0.34), 346.0cm-1(0.64), 369.8cm-1(1.0), 474.9cm-1(0.07), 565.6cm-1(0.94). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-546279
135.9cm-1(0.57), 250.5cm-1(0.34), 346.0cm-1(0.64), 369.8cm-1(1.0), 474.9cm-1(0.07), 565.6cm-1(0.94)
3.53 3.94 8.88 90 90 90 Sc 0.000 0.500 0.104 Sc 0.500 0.000 0.896 Br 0.500 0.500 0.326 Br 0.000 0.000 0.674 O 0.500 0.500 0.969 O 0.000 0.000 0.031
Below is a description of a material.
The chemical formula is: LiSiB6. The Raman spectrum shows main peaks at: 241.0cm-1(0.04), 283.9cm-1(0.05), 326.9cm-1(0.12), 379.4cm-1(0.11), 422.4cm-1(0.07), 479.6cm-1(0.15), 541.7cm-1(1.0), 608.5cm-1(0.71), 622.9cm-1(0.29). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-973391
241.0cm-1(0.04), 283.9cm-1(0.05), 326.9cm-1(0.12), 379.4cm-1(0.11), 422.4cm-1(0.07), 479.6cm-1(0.15), 541.7cm-1(1.0), 608.5cm-1(0.71), 622.9cm-1(0.29)
6.27 6.27 8.40 90 90 121 Li 0.326 0.674 0.660 Li 0.826 0.174 0.840 Li 0.174 0.826 0.160 Li 0.674 0.326 0.340 Si 0.666 0.334 0.621 Si 0.166 0.834 0.879 Si 0.834 0.166 0.121 Si 0.334 0.666 0.379 B 0.314 0.156 0.531 B 0.844 0.686 0.531 B 0.848 0.152 0.556 B 0.101 0.899 0.650 B 0.120 0.198 0.666 B 0.802 0.880 0.666 B 0.302...
Below is a description of a material.
The chemical formula is: Tl2SiF6. The Raman spectrum shows main peaks at: 360.3cm-1(0.09), 460.6cm-1(0.15), 618.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5033
360.3cm-1(0.09), 460.6cm-1(0.15), 618.1cm-1(1.0)
5.94 5.94 5.94 60 60 60 F 0.796 0.796 0.204 F 0.204 0.796 0.204 F 0.796 0.204 0.796 F 0.204 0.204 0.796 F 0.796 0.204 0.204 F 0.204 0.796 0.796 Si 0.000 0.000 0.000 Tl 0.250 0.250 0.250 Tl 0.750 0.750 0.750
Below is a description of a material.
The chemical formula is: CaZn2P2. The Raman spectrum shows main peaks at: 88.2cm-1(0.99), 135.9cm-1(1.0), 298.2cm-1(0.82). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9569
88.2cm-1(0.99), 135.9cm-1(1.0), 298.2cm-1(0.82)
3.98 3.98 6.72 90 90 120 P 0.667 0.333 0.739 P 0.333 0.667 0.261 Ca 0.000 0.000 0.000 Zn 0.333 0.667 0.633 Zn 0.667 0.333 0.367
Below is a description of a material.
The chemical formula is: BaPr2O4. The Raman spectrum shows main peaks at: 97.7cm-1(0.34), 116.8cm-1(0.2), 131.2cm-1(0.27), 169.3cm-1(1.0), 188.4cm-1(0.45), 217.1cm-1(0.16). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17412
97.7cm-1(0.34), 116.8cm-1(0.2), 131.2cm-1(0.27), 169.3cm-1(1.0), 188.4cm-1(0.45), 217.1cm-1(0.16)
10.57 3.63 12.51 90 90 90 O 0.932 0.250 0.922 O 0.068 0.750 0.078 O 0.432 0.250 0.578 O 0.568 0.750 0.422 O 0.011 0.250 0.282 O 0.989 0.750 0.718 O 0.511 0.250 0.218 O 0.489 0.750 0.782 O 0.626 0.250 0.984 O 0.374 0.750 0.016 O 0.126 0.250 0.516 O 0.874 0.750 0.484 O 0.786 0.750 0.175 O 0.214 0.250 0.825 O 0.286 0.750 ...
Below is a description of a material.
The chemical formula is: Tl6SeI4. 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-28517
73.9cm-1(1.0)
8.94 8.94 9.64 90 90 90 Se 0.000 0.000 0.500 Se 0.500 0.500 0.000 I 0.162 0.338 0.750 I 0.662 0.162 0.750 I 0.338 0.838 0.750 I 0.838 0.662 0.750 I 0.838 0.662 0.250 I 0.338 0.838 0.250 I 0.662 0.162 0.250 I 0.162 0.338 0.250 Tl 0.680 0.889 0.500 Tl 0.320 0.111 0.500 Tl 0.611 0.820 0.000 Tl 0.111 0.680 0.500 Tl 0.889 0...
Below is a description of a material.
The chemical formula is: TiAl2O5. The Raman spectrum shows main peaks at: 183.7cm-1(0.04), 217.1cm-1(0.04), 317.3cm-1(0.08), 346.0cm-1(0.03), 408.0cm-1(0.03), 508.3cm-1(0.05), 541.7cm-1(0.07), 579.9cm-1(0.25), 866.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types...
mp-4930
183.7cm-1(0.04), 217.1cm-1(0.04), 317.3cm-1(0.08), 346.0cm-1(0.03), 408.0cm-1(0.03), 508.3cm-1(0.05), 541.7cm-1(0.07), 579.9cm-1(0.25), 866.3cm-1(1.0)
5.02 5.02 9.65 90 90 137 O 0.688 0.312 0.066 O 0.312 0.688 0.934 O 0.312 0.688 0.566 O 0.688 0.312 0.434 O 0.955 0.045 0.117 O 0.045 0.955 0.883 O 0.235 0.765 0.250 O 0.765 0.235 0.750 O 0.955 0.045 0.383 O 0.045 0.955 0.617 Al 0.859 0.141 0.944 Al 0.141 0.859 0.056 Al 0.859 0.141 0.556 Al 0.141 0.859 0.444 Ti 0.815 0....
Below is a description of a material.
The chemical formula is: Rb2WS4. The Raman spectrum shows main peaks at: 78.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17048
78.6cm-1(1.0)
9.70 6.97 12.38 90 90 90 S 0.525 0.250 0.109 S 0.475 0.750 0.891 S 0.025 0.250 0.391 S 0.975 0.750 0.609 S 0.156 0.004 0.855 S 0.844 0.504 0.145 S 0.656 0.496 0.645 S 0.344 0.996 0.355 S 0.844 0.996 0.145 S 0.156 0.496 0.855 S 0.344 0.504 0.355 S 0.656 0.004 0.645 S 0.714 0.750 0.399 S 0.286 0.250 0.601 S 0.214 0.750 0...